data_4174 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4174 _Entry.Title ; Chemical Shift Assignments of the Mg2+-Loaded State of the N-Terminal Domain of Calmodulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-11 _Entry.Accession_date 1998-08-11 _Entry.Last_release_date 2000-04-03 _Entry.Original_release_date 2000-04-03 _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 Anders Malmendal . . . 4174 2 Johan Evenas . . . 4174 3 Eva Thulin . . . 4174 4 Garry Gippert . P. . 4174 5 Torbjorn Drakenberg . . . 4174 6 Sture Forsen . . . 4174 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4174 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 84 4174 '1H chemical shifts' 531 4174 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 . . 2000-04-03 1998-08-11 original author . 4174 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4174 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 9748232 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; When Size is Important: Accommodation of Magnesium in a Calcium Binding Regulatory Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 273 _Citation.Journal_issue 44 _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 28994 _Citation.Page_last 29001 _Citation.Year 1998 _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 Anders Malmendal . . . 4174 1 2 Johan Evenas . . . 4174 1 3 Eva Thulin . . . 4174 1 4 Garry Gippert . P. . 4174 1 5 Torbjorn Drakenberg . . . 4174 1 6 Sture Forsen . . . 4174 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4174 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . 4174 2 2 'C G' Bigam C. G. . 4174 2 3 J Yao J. . . 4174 2 4 F Abildgaard F. . . 4174 2 5 'H J' Dyson H. J. . 4174 2 6 E Oldfield E. . . 4174 2 7 'J L' Markley J. L. . 4174 2 8 'B D' Sykes B. D. . 4174 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TR1C _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TR1C _Assembly.Entry_ID 4174 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of calmodulin' _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 4174 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 TR1C 1 $TR1C . . . native . . . . . 4174 1 2 Mg 2 $MG . . . native . . . . . 4174 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'N-terminal domain of calmodulin' system 4174 1 TR1C abbreviation 4174 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TR1C _Entity.Sf_category entity _Entity.Sf_framecode TR1C _Entity.Entry_ID 4174 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N-terminal domain of calmodulin' _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 ; MADQLTEEQIAEFKEAFSLF DKDGDGTITTKELGTVMRSL GQNPTEAELQDMINEVDADG NGTIDFPEFLTMMARKMKDT D ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 BMRB 18082 . "Calmodulin N-Lobe" . . . . . 98.77 80 100.00 100.00 2.18e-48 . . . . 4174 1 2 no BMRB 18302 . "CaM N-terminal domain" . . . . . 95.06 77 100.00 100.00 2.16e-46 . . . . 4174 1 3 no PDB 1AK8 . "Nmr Solution Structure Of Cerium-Loaded Calmodulin Amino- Terminal Domain (Ce2-Tr1c), 23 Structures" . . . . . 92.59 76 100.00 100.00 8.22e-45 . . . . 4174 1 4 no PDB 1F70 . "Refined Solution Structure Of Calmodulin N-Terminal Domain" . . . . . 93.83 76 100.00 100.00 1.17e-45 . . . . 4174 1 5 no PDB 1J7O . "Solution Structure Of Calcium-calmodulin N-terminal Domain" . . . . . 92.59 76 100.00 100.00 6.84e-45 . . . . 4174 1 6 no PDB 1SW8 . "Solution Structure Of The N-Terminal Domain Of Human N60d Calmodulin Refined With Paramagnetism Based Strategy" . . . . . 97.53 79 98.73 100.00 8.57e-47 . . . . 4174 1 7 no PDB 2KUG . "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam N-terminal Domain" . . . . . 93.83 76 100.00 100.00 1.17e-45 . . . . 4174 1 8 no PDB 2LLO . "Solution Nmr-derived Structure Of Calmodulin N-lobe Bound With Er Alpha Peptide" . . . . . 98.77 80 100.00 100.00 2.18e-48 . . . . 4174 1 9 no PDB 2LQC . "Nmr Solution Structure Of A Ca2+-Calmodulin With A Binding Motif (Nscate) Peptide From The N-Terminal Cytoplasmic Domain Of The" . . . . . 95.06 77 100.00 100.00 2.16e-46 . . . . 4174 1 10 no PDB 2PQ3 . "N-Terminal Calmodulin Zn-Trapped Intermediate" . . . . . 93.83 76 100.00 100.00 1.17e-45 . . . . 4174 1 11 no PDB 3B32 . "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-75" . . . . . 92.59 75 100.00 100.00 8.00e-45 . . . . 4174 1 12 no PDB 3IFK . "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-90" . . . . . 98.77 90 100.00 100.00 1.91e-48 . . . . 4174 1 13 no PDB 3UCT . "Structure Of Mn2+-Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" . . . . . 97.53 79 100.00 100.00 1.06e-47 . . . . 4174 1 14 no PDB 3UCW . "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin" . . . . . 97.53 79 100.00 100.00 1.06e-47 . . . . 4174 1 15 no PDB 3UCY . "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" . . . . . 97.53 79 100.00 100.00 1.06e-47 . . . . 4174 1 16 no PDB 4Q57 . "Crystal Structure Of The Plectin 1a Actin-binding Domain/n-terminal Domain Of Calmodulin Complex" . . . . . 80.25 65 100.00 100.00 2.28e-37 . . . . 4174 1 17 no EMBL CAA29381 . "unnamed protein product [Drosophila melanogaster]" . . . . . 71.60 58 100.00 100.00 3.54e-31 . . . . 4174 1 18 no EMBL CAB65357 . "putative calmodulin [Phallusia mammillata]" . . . . . 61.73 71 100.00 100.00 3.00e-26 . . . . 4174 1 19 no EMBL CCD82979 . "putative calmodulin [Schistosoma mansoni]" . . . . . 100.00 154 100.00 100.00 1.13e-48 . . . . 4174 1 20 no EMBL CUA69889 . "Calmodulin [Rhizoctonia solani]" . . . . . 100.00 137 97.53 100.00 4.41e-48 . . . . 4174 1 21 no GB AAH53790 . "Cam protein, partial [Xenopus laevis]" . . . . . 100.00 143 100.00 100.00 4.93e-51 . . . . 4174 1 22 no GB ABY16748 . "calmodulin 1 [Crassostrea ariakensis]" . . . . . 64.20 52 100.00 100.00 1.41e-27 . . . . 4174 1 23 no GB ABY16749 . "calmodulin 2 [Crassostrea gigas]" . . . . . 64.20 52 98.08 100.00 2.28e-27 . . . . 4174 1 24 no GB ABY16752 . "calmodulin 1 [Crassostrea sikamea]" . . . . . 64.20 52 100.00 100.00 1.41e-27 . . . . 4174 1 25 no GB ACH46202 . "putative calmodulin variant 1 [Taeniopygia guttata]" . . . . . 100.00 84 100.00 100.00 2.61e-49 . . . . 4174 1 26 no REF XP_001869424 . "calmodulin [Culex quinquefasciatus]" . . . . . 72.84 110 100.00 100.00 8.02e-32 . . . . 4174 1 27 no REF XP_001995129 . "GH22800 [Drosophila grimshawi]" . . . . . 98.77 122 100.00 100.00 3.99e-48 . . . . 4174 1 28 no REF XP_002772218 . "calmodulin, putative [Perkinsus marinus ATCC 50983]" . . . . . 76.54 85 100.00 100.00 5.71e-35 . . . . 4174 1 29 no REF XP_006032607 . "PREDICTED: probable calcium-binding protein CML28 [Alligator sinensis]" . . . . . 59.26 144 97.92 100.00 1.08e-23 . . . . 4174 1 30 no REF XP_006137175 . "PREDICTED: neo-calmodulin-like, partial [Pelodiscus sinensis]" . . . . . 85.19 80 100.00 100.00 1.04e-40 . . . . 4174 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'N-terminal domain of calmodulin' common 4174 1 TR1C abbreviation 4174 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 0 MET . 4174 1 2 1 ALA . 4174 1 3 2 ASP . 4174 1 4 3 GLN . 4174 1 5 4 LEU . 4174 1 6 5 THR . 4174 1 7 6 GLU . 4174 1 8 7 GLU . 4174 1 9 8 GLN . 4174 1 10 9 ILE . 4174 1 11 10 ALA . 4174 1 12 11 GLU . 4174 1 13 12 PHE . 4174 1 14 13 LYS . 4174 1 15 14 GLU . 4174 1 16 15 ALA . 4174 1 17 16 PHE . 4174 1 18 17 SER . 4174 1 19 18 LEU . 4174 1 20 19 PHE . 4174 1 21 20 ASP . 4174 1 22 21 LYS . 4174 1 23 22 ASP . 4174 1 24 23 GLY . 4174 1 25 24 ASP . 4174 1 26 25 GLY . 4174 1 27 26 THR . 4174 1 28 27 ILE . 4174 1 29 28 THR . 4174 1 30 29 THR . 4174 1 31 30 LYS . 4174 1 32 31 GLU . 4174 1 33 32 LEU . 4174 1 34 33 GLY . 4174 1 35 34 THR . 4174 1 36 35 VAL . 4174 1 37 36 MET . 4174 1 38 37 ARG . 4174 1 39 38 SER . 4174 1 40 39 LEU . 4174 1 41 40 GLY . 4174 1 42 41 GLN . 4174 1 43 42 ASN . 4174 1 44 43 PRO . 4174 1 45 44 THR . 4174 1 46 45 GLU . 4174 1 47 46 ALA . 4174 1 48 47 GLU . 4174 1 49 48 LEU . 4174 1 50 49 GLN . 4174 1 51 50 ASP . 4174 1 52 51 MET . 4174 1 53 52 ILE . 4174 1 54 53 ASN . 4174 1 55 54 GLU . 4174 1 56 55 VAL . 4174 1 57 56 ASP . 4174 1 58 57 ALA . 4174 1 59 58 ASP . 4174 1 60 59 GLY . 4174 1 61 60 ASN . 4174 1 62 61 GLY . 4174 1 63 62 THR . 4174 1 64 63 ILE . 4174 1 65 64 ASP . 4174 1 66 65 PHE . 4174 1 67 66 PRO . 4174 1 68 67 GLU . 4174 1 69 68 PHE . 4174 1 70 69 LEU . 4174 1 71 70 THR . 4174 1 72 71 MET . 4174 1 73 72 MET . 4174 1 74 73 ALA . 4174 1 75 74 ARG . 4174 1 76 75 LYS . 4174 1 77 76 MET . 4174 1 78 77 LYS . 4174 1 79 78 ASP . 4174 1 80 79 THR . 4174 1 81 80 ASP . 4174 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 4174 1 . ALA 2 2 4174 1 . ASP 3 3 4174 1 . GLN 4 4 4174 1 . LEU 5 5 4174 1 . THR 6 6 4174 1 . GLU 7 7 4174 1 . GLU 8 8 4174 1 . GLN 9 9 4174 1 . ILE 10 10 4174 1 . ALA 11 11 4174 1 . GLU 12 12 4174 1 . PHE 13 13 4174 1 . LYS 14 14 4174 1 . GLU 15 15 4174 1 . ALA 16 16 4174 1 . PHE 17 17 4174 1 . SER 18 18 4174 1 . LEU 19 19 4174 1 . PHE 20 20 4174 1 . ASP 21 21 4174 1 . LYS 22 22 4174 1 . ASP 23 23 4174 1 . GLY 24 24 4174 1 . ASP 25 25 4174 1 . GLY 26 26 4174 1 . THR 27 27 4174 1 . ILE 28 28 4174 1 . THR 29 29 4174 1 . THR 30 30 4174 1 . LYS 31 31 4174 1 . GLU 32 32 4174 1 . LEU 33 33 4174 1 . GLY 34 34 4174 1 . THR 35 35 4174 1 . VAL 36 36 4174 1 . MET 37 37 4174 1 . ARG 38 38 4174 1 . SER 39 39 4174 1 . LEU 40 40 4174 1 . GLY 41 41 4174 1 . GLN 42 42 4174 1 . ASN 43 43 4174 1 . PRO 44 44 4174 1 . THR 45 45 4174 1 . GLU 46 46 4174 1 . ALA 47 47 4174 1 . GLU 48 48 4174 1 . LEU 49 49 4174 1 . GLN 50 50 4174 1 . ASP 51 51 4174 1 . MET 52 52 4174 1 . ILE 53 53 4174 1 . ASN 54 54 4174 1 . GLU 55 55 4174 1 . VAL 56 56 4174 1 . ASP 57 57 4174 1 . ALA 58 58 4174 1 . ASP 59 59 4174 1 . GLY 60 60 4174 1 . ASN 61 61 4174 1 . GLY 62 62 4174 1 . THR 63 63 4174 1 . ILE 64 64 4174 1 . ASP 65 65 4174 1 . PHE 66 66 4174 1 . PRO 67 67 4174 1 . GLU 68 68 4174 1 . PHE 69 69 4174 1 . LEU 70 70 4174 1 . THR 71 71 4174 1 . MET 72 72 4174 1 . MET 73 73 4174 1 . ALA 74 74 4174 1 . ARG 75 75 4174 1 . LYS 76 76 4174 1 . MET 77 77 4174 1 . LYS 78 78 4174 1 . ASP 79 79 4174 1 . THR 80 80 4174 1 . ASP 81 81 4174 1 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 4174 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . MG . 4174 2 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 4174 _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 $TR1C . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4174 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 4174 _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 $TR1C . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4174 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 4174 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 12:24:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 4174 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 4174 MG [Mg++] SMILES CACTVS 3.341 4174 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 4174 MG [Mg+2] SMILES ACDLabs 10.04 4174 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 4174 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4174 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 4174 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4174 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG . MG . . MG . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4174 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4174 _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 'N-terminal domain of calmodulin' . . . 1 $TR1C . . 4.0 . . mM . . . . 4174 1 2 D2O . . . . . . . 10 . . % . . . . 4174 1 3 H2O . . . . . . . 90 . . % . . . . 4174 1 4 KCL . . . . . . . 10 . . mM . . . . 4174 1 5 Azide . . . . . . . 100 . . uM . . . . 4174 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4174 _Sample.ID 2 _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 'N-terminal domain of calmodulin' [U-15N] . . 1 $TR1C . . 4.0 . . mM . . . . 4174 2 2 D2O . . . . . . . 10 . . % . . . . 4174 2 3 H2O . . . . . . . 90 . . % . . . . 4174 2 4 KCL . . . . . . . 10 . . mM . . . . 4174 2 5 Azide . . . . . . . 100 . . uM . . . . 4174 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4174 _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' 0.1 0.005 n/a 4174 1 pH 7.2 0.05 n/a 4174 1 temperature 298 1 K 4174 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 4174 _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 4174 _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' . . 4174 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 4174 _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 . . . . . . . . . . . . . . . . . 1 $sample_conditions_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4174 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4174 _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 H 1 H2O protons . . . . ppm 4.7548 internal direct . . . . . . . . . . 4174 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 2 $citation_one . . . . 4174 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4174 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . 4174 1 . . 2 $sample_two . 4174 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 3 3 ASP HA H 1 4.57 0.005 . 1 . . . . . . . . 4174 1 2 . 1 1 3 3 ASP HB2 H 1 2.67 0.005 . 2 . . . . . . . . 4174 1 3 . 1 1 3 3 ASP HB3 H 1 2.56 0.005 . 2 . . . . . . . . 4174 1 4 . 1 1 3 3 ASP N N 15 119.9 0.05 . 1 . . . . . . . . 4174 1 5 . 1 1 4 4 GLN HA H 1 4.38 0.005 . 1 . . . . . . . . 4174 1 6 . 1 1 4 4 GLN HB2 H 1 2.08 0.005 . 2 . . . . . . . . 4174 1 7 . 1 1 4 4 GLN HB3 H 1 1.93 0.005 . 2 . . . . . . . . 4174 1 8 . 1 1 4 4 GLN HE21 H 1 7.54 0.005 . 2 . . . . . . . . 4174 1 9 . 1 1 4 4 GLN HE22 H 1 6.84 0.005 . 2 . . . . . . . . 4174 1 10 . 1 1 4 4 GLN HG2 H 1 2.31 0.005 . 1 . . . . . . . . 4174 1 11 . 1 1 4 4 GLN HG3 H 1 2.31 0.005 . 1 . . . . . . . . 4174 1 12 . 1 1 4 4 GLN H H 1 8.18 0.005 . 1 . . . . . . . . 4174 1 13 . 1 1 4 4 GLN N N 15 118.2 0.05 . 1 . . . . . . . . 4174 1 14 . 1 1 4 4 GLN NE2 N 15 112.4 0.05 . 1 . . . . . . . . 4174 1 15 . 1 1 5 5 LEU HA H 1 4.59 0.005 . 1 . . . . . . . . 4174 1 16 . 1 1 5 5 LEU HB2 H 1 1.7 0.005 . 2 . . . . . . . . 4174 1 17 . 1 1 5 5 LEU HB3 H 1 1.39 0.005 . 2 . . . . . . . . 4174 1 18 . 1 1 5 5 LEU HD11 H 1 0.9 0.005 . 2 . . . . . . . . 4174 1 19 . 1 1 5 5 LEU HD12 H 1 0.9 0.005 . 2 . . . . . . . . 4174 1 20 . 1 1 5 5 LEU HD13 H 1 0.9 0.005 . 2 . . . . . . . . 4174 1 21 . 1 1 5 5 LEU HD21 H 1 0.86 0.005 . 2 . . . . . . . . 4174 1 22 . 1 1 5 5 LEU HD22 H 1 0.86 0.005 . 2 . . . . . . . . 4174 1 23 . 1 1 5 5 LEU HD23 H 1 0.86 0.005 . 2 . . . . . . . . 4174 1 24 . 1 1 5 5 LEU HG H 1 1.68 0.005 . 1 . . . . . . . . 4174 1 25 . 1 1 5 5 LEU H H 1 8.29 0.005 . 1 . . . . . . . . 4174 1 26 . 1 1 5 5 LEU N N 15 121.8 0.05 . 1 . . . . . . . . 4174 1 27 . 1 1 6 6 THR HA H 1 4.42 0.005 . 1 . . . . . . . . 4174 1 28 . 1 1 6 6 THR HB H 1 4.76 0.005 . 1 . . . . . . . . 4174 1 29 . 1 1 6 6 THR HG1 H 1 5.61 0.005 . 1 . . . . . . . . 4174 1 30 . 1 1 6 6 THR HG21 H 1 1.29 0.005 . 1 . . . . . . . . 4174 1 31 . 1 1 6 6 THR HG22 H 1 1.29 0.005 . 1 . . . . . . . . 4174 1 32 . 1 1 6 6 THR HG23 H 1 1.29 0.005 . 1 . . . . . . . . 4174 1 33 . 1 1 6 6 THR H H 1 8.76 0.005 . 1 . . . . . . . . 4174 1 34 . 1 1 6 6 THR N N 15 112.8 0.05 . 1 . . . . . . . . 4174 1 35 . 1 1 7 7 GLU HA H 1 3.91 0.005 . 1 . . . . . . . . 4174 1 36 . 1 1 7 7 GLU HB2 H 1 2.01 0.005 . 1 . . . . . . . . 4174 1 37 . 1 1 7 7 GLU HB3 H 1 2.01 0.005 . 1 . . . . . . . . 4174 1 38 . 1 1 7 7 GLU HG2 H 1 2.37 0.005 . 2 . . . . . . . . 4174 1 39 . 1 1 7 7 GLU HG3 H 1 2.3 0.005 . 2 . . . . . . . . 4174 1 40 . 1 1 7 7 GLU H H 1 9.01 0.005 . 1 . . . . . . . . 4174 1 41 . 1 1 7 7 GLU N N 15 120.2 0.05 . 1 . . . . . . . . 4174 1 42 . 1 1 8 8 GLU HA H 1 4.01 0.005 . 1 . . . . . . . . 4174 1 43 . 1 1 8 8 GLU HB2 H 1 2 0.005 . 2 . . . . . . . . 4174 1 44 . 1 1 8 8 GLU HB3 H 1 1.89 0.005 . 2 . . . . . . . . 4174 1 45 . 1 1 8 8 GLU HG2 H 1 2.33 0.005 . 2 . . . . . . . . 4174 1 46 . 1 1 8 8 GLU HG3 H 1 2.24 0.005 . 2 . . . . . . . . 4174 1 47 . 1 1 8 8 GLU H H 1 8.69 0.005 . 1 . . . . . . . . 4174 1 48 . 1 1 8 8 GLU N N 15 119.3 0.05 . 1 . . . . . . . . 4174 1 49 . 1 1 9 9 GLN HA H 1 3.74 0.005 . 1 . . . . . . . . 4174 1 50 . 1 1 9 9 GLN HB2 H 1 2 0.005 . 2 . . . . . . . . 4174 1 51 . 1 1 9 9 GLN HB3 H 1 1.36 0.005 . 2 . . . . . . . . 4174 1 52 . 1 1 9 9 GLN HE21 H 1 6.69 0.005 . 1 . . . . . . . . 4174 1 53 . 1 1 9 9 GLN HE22 H 1 7.58 0.005 . 1 . . . . . . . . 4174 1 54 . 1 1 9 9 GLN HG2 H 1 2.26 0.005 . 2 . . . . . . . . 4174 1 55 . 1 1 9 9 GLN HG3 H 1 2.22 0.005 . 2 . . . . . . . . 4174 1 56 . 1 1 9 9 GLN H H 1 7.7 0.005 . 1 . . . . . . . . 4174 1 57 . 1 1 9 9 GLN N N 15 120.4 0.05 . 1 . . . . . . . . 4174 1 58 . 1 1 9 9 GLN NE2 N 15 111.0 0.05 . 1 . . . . . . . . 4174 1 59 . 1 1 10 10 ILE HA H 1 3.43 0.005 . 1 . . . . . . . . 4174 1 60 . 1 1 10 10 ILE HB H 1 1.81 0.005 . 1 . . . . . . . . 4174 1 61 . 1 1 10 10 ILE HD11 H 1 0.78 0.005 . 1 . . . . . . . . 4174 1 62 . 1 1 10 10 ILE HD12 H 1 0.78 0.005 . 1 . . . . . . . . 4174 1 63 . 1 1 10 10 ILE HD13 H 1 0.78 0.005 . 1 . . . . . . . . 4174 1 64 . 1 1 10 10 ILE HG12 H 1 1.76 0.005 . 2 . . . . . . . . 4174 1 65 . 1 1 10 10 ILE HG13 H 1 0.91 0.005 . 2 . . . . . . . . 4174 1 66 . 1 1 10 10 ILE HG21 H 1 1.09 0.005 . 1 . . . . . . . . 4174 1 67 . 1 1 10 10 ILE HG22 H 1 1.09 0.005 . 1 . . . . . . . . 4174 1 68 . 1 1 10 10 ILE HG23 H 1 1.09 0.005 . 1 . . . . . . . . 4174 1 69 . 1 1 10 10 ILE H H 1 8.24 0.005 . 1 . . . . . . . . 4174 1 70 . 1 1 10 10 ILE N N 15 118.4 0.05 . 1 . . . . . . . . 4174 1 71 . 1 1 11 11 ALA HA H 1 4.12 0.005 . 1 . . . . . . . . 4174 1 72 . 1 1 11 11 ALA HB1 H 1 1.48 0.005 . 1 . . . . . . . . 4174 1 73 . 1 1 11 11 ALA HB2 H 1 1.48 0.005 . 1 . . . . . . . . 4174 1 74 . 1 1 11 11 ALA HB3 H 1 1.48 0.005 . 1 . . . . . . . . 4174 1 75 . 1 1 11 11 ALA H H 1 7.92 0.005 . 1 . . . . . . . . 4174 1 76 . 1 1 11 11 ALA N N 15 120.3 0.05 . 1 . . . . . . . . 4174 1 77 . 1 1 12 12 GLU HA H 1 4.11 0.005 . 1 . . . . . . . . 4174 1 78 . 1 1 12 12 GLU HB2 H 1 2.07 0.005 . 2 . . . . . . . . 4174 1 79 . 1 1 12 12 GLU HB3 H 1 1.99 0.005 . 2 . . . . . . . . 4174 1 80 . 1 1 12 12 GLU HG2 H 1 2.4 0.005 . 2 . . . . . . . . 4174 1 81 . 1 1 12 12 GLU HG3 H 1 2.17 0.005 . 2 . . . . . . . . 4174 1 82 . 1 1 12 12 GLU H H 1 7.77 0.005 . 1 . . . . . . . . 4174 1 83 . 1 1 12 12 GLU N N 15 120.1 0.05 . 1 . . . . . . . . 4174 1 84 . 1 1 13 13 PHE HA H 1 4.91 0.005 . 1 . . . . . . . . 4174 1 85 . 1 1 13 13 PHE HB2 H 1 3.6 0.005 . 2 . . . . . . . . 4174 1 86 . 1 1 13 13 PHE HB3 H 1 3.49 0.005 . 2 . . . . . . . . 4174 1 87 . 1 1 13 13 PHE HD1 H 1 7.07 0.005 . 1 . . . . . . . . 4174 1 88 . 1 1 13 13 PHE HD2 H 1 7.07 0.005 . 1 . . . . . . . . 4174 1 89 . 1 1 13 13 PHE HE1 H 1 7.25 0.005 . 1 . . . . . . . . 4174 1 90 . 1 1 13 13 PHE HE2 H 1 7.25 0.005 . 1 . . . . . . . . 4174 1 91 . 1 1 13 13 PHE H H 1 8.7 0.005 . 1 . . . . . . . . 4174 1 92 . 1 1 13 13 PHE HZ H 1 7.21 0.005 . 1 . . . . . . . . 4174 1 93 . 1 1 13 13 PHE N N 15 120.2 0.05 . 1 . . . . . . . . 4174 1 94 . 1 1 14 14 LYS HA H 1 3.79 0.005 . 1 . . . . . . . . 4174 1 95 . 1 1 14 14 LYS HB2 H 1 1.82 0.005 . 2 . . . . . . . . 4174 1 96 . 1 1 14 14 LYS HB3 H 1 1.93 0.005 . 2 . . . . . . . . 4174 1 97 . 1 1 14 14 LYS HD2 H 1 1.3 0.005 . 2 . . . . . . . . 4174 1 98 . 1 1 14 14 LYS HD3 H 1 1.22 0.005 . 2 . . . . . . . . 4174 1 99 . 1 1 14 14 LYS HE2 H 1 2.64 0.005 . 1 . . . . . . . . 4174 1 100 . 1 1 14 14 LYS HE3 H 1 2.64 0.005 . 1 . . . . . . . . 4174 1 101 . 1 1 14 14 LYS HG2 H 1 1.12 0.005 . 2 . . . . . . . . 4174 1 102 . 1 1 14 14 LYS HG3 H 1 0.77 0.005 . 2 . . . . . . . . 4174 1 103 . 1 1 14 14 LYS H H 1 9.3 0.005 . 1 . . . . . . . . 4174 1 104 . 1 1 14 14 LYS N N 15 121.8 0.05 . 1 . . . . . . . . 4174 1 105 . 1 1 15 15 GLU HA H 1 4.01 0.005 . 1 . . . . . . . . 4174 1 106 . 1 1 15 15 GLU HB2 H 1 2.16 0.005 . 1 . . . . . . . . 4174 1 107 . 1 1 15 15 GLU HB3 H 1 2.16 0.005 . 1 . . . . . . . . 4174 1 108 . 1 1 15 15 GLU HG2 H 1 2.34 0.005 . 2 . . . . . . . . 4174 1 109 . 1 1 15 15 GLU HG3 H 1 2.28 0.005 . 2 . . . . . . . . 4174 1 110 . 1 1 15 15 GLU H H 1 8.1 0.005 . 1 . . . . . . . . 4174 1 111 . 1 1 15 15 GLU N N 15 120.5 0.05 . 1 . . . . . . . . 4174 1 112 . 1 1 16 16 ALA HA H 1 4.31 0.005 . 1 . . . . . . . . 4174 1 113 . 1 1 16 16 ALA HB1 H 1 1.7 0.005 . 1 . . . . . . . . 4174 1 114 . 1 1 16 16 ALA HB2 H 1 1.7 0.005 . 1 . . . . . . . . 4174 1 115 . 1 1 16 16 ALA HB3 H 1 1.7 0.005 . 1 . . . . . . . . 4174 1 116 . 1 1 16 16 ALA H H 1 7.71 0.005 . 1 . . . . . . . . 4174 1 117 . 1 1 16 16 ALA N N 15 120.9 0.05 . 1 . . . . . . . . 4174 1 118 . 1 1 17 17 PHE HA H 1 3.68 0.005 . 1 . . . . . . . . 4174 1 119 . 1 1 17 17 PHE HB2 H 1 2.91 0.005 . 2 . . . . . . . . 4174 1 120 . 1 1 17 17 PHE HB3 H 1 3.21 0.005 . 2 . . . . . . . . 4174 1 121 . 1 1 17 17 PHE HD1 H 1 6.54 0.005 . 1 . . . . . . . . 4174 1 122 . 1 1 17 17 PHE HD2 H 1 6.54 0.005 . 1 . . . . . . . . 4174 1 123 . 1 1 17 17 PHE HE1 H 1 6.84 0.005 . 1 . . . . . . . . 4174 1 124 . 1 1 17 17 PHE HE2 H 1 6.84 0.005 . 1 . . . . . . . . 4174 1 125 . 1 1 17 17 PHE H H 1 8.57 0.005 . 1 . . . . . . . . 4174 1 126 . 1 1 17 17 PHE HZ H 1 7.38 0.005 . 1 . . . . . . . . 4174 1 127 . 1 1 17 17 PHE N N 15 117.5 0.05 . 1 . . . . . . . . 4174 1 128 . 1 1 18 18 SER HA H 1 4.2 0.005 . 1 . . . . . . . . 4174 1 129 . 1 1 18 18 SER HB2 H 1 4 0.005 . 1 . . . . . . . . 4174 1 130 . 1 1 18 18 SER HB3 H 1 4 0.005 . 1 . . . . . . . . 4174 1 131 . 1 1 18 18 SER H H 1 8.52 0.005 . 1 . . . . . . . . 4174 1 132 . 1 1 18 18 SER N N 15 111.5 0.05 . 1 . . . . . . . . 4174 1 133 . 1 1 19 19 LEU HA H 1 3.88 0.005 . 1 . . . . . . . . 4174 1 134 . 1 1 19 19 LEU HB2 H 1 1.68 0.005 . 2 . . . . . . . . 4174 1 135 . 1 1 19 19 LEU HB3 H 1 1.29 0.005 . 2 . . . . . . . . 4174 1 136 . 1 1 19 19 LEU HD11 H 1 0.8 0.005 . 2 . . . . . . . . 4174 1 137 . 1 1 19 19 LEU HD12 H 1 0.8 0.005 . 2 . . . . . . . . 4174 1 138 . 1 1 19 19 LEU HD13 H 1 0.8 0.005 . 2 . . . . . . . . 4174 1 139 . 1 1 19 19 LEU HD21 H 1 0.71 0.005 . 2 . . . . . . . . 4174 1 140 . 1 1 19 19 LEU HD22 H 1 0.71 0.005 . 2 . . . . . . . . 4174 1 141 . 1 1 19 19 LEU HD23 H 1 0.71 0.005 . 2 . . . . . . . . 4174 1 142 . 1 1 19 19 LEU HG H 1 1.34 0.005 . 1 . . . . . . . . 4174 1 143 . 1 1 19 19 LEU H H 1 7.51 0.005 . 1 . . . . . . . . 4174 1 144 . 1 1 19 19 LEU N N 15 121.1 0.05 . 1 . . . . . . . . 4174 1 145 . 1 1 20 20 PHE HA H 1 4.26 0.005 . 1 . . . . . . . . 4174 1 146 . 1 1 20 20 PHE HB2 H 1 3 0.005 . 2 . . . . . . . . 4174 1 147 . 1 1 20 20 PHE HB3 H 1 2.37 0.005 . 2 . . . . . . . . 4174 1 148 . 1 1 20 20 PHE HD1 H 1 7.4 0.005 . 1 . . . . . . . . 4174 1 149 . 1 1 20 20 PHE HD2 H 1 7.4 0.005 . 1 . . . . . . . . 4174 1 150 . 1 1 20 20 PHE HE1 H 1 7.32 0.005 . 1 . . . . . . . . 4174 1 151 . 1 1 20 20 PHE HE2 H 1 7.32 0.005 . 1 . . . . . . . . 4174 1 152 . 1 1 20 20 PHE H H 1 7.11 0.005 . 1 . . . . . . . . 4174 1 153 . 1 1 20 20 PHE HZ H 1 7.19 0.005 . 1 . . . . . . . . 4174 1 154 . 1 1 20 20 PHE N N 15 113.7 0.05 . 1 . . . . . . . . 4174 1 155 . 1 1 21 21 ASP HA H 1 5.15 0.005 . 1 . . . . . . . . 4174 1 156 . 1 1 21 21 ASP HB2 H 1 2.75 0.005 . 2 . . . . . . . . 4174 1 157 . 1 1 21 21 ASP HB3 H 1 1.98 0.005 . 2 . . . . . . . . 4174 1 158 . 1 1 21 21 ASP H H 1 7.61 0.005 . 1 . . . . . . . . 4174 1 159 . 1 1 21 21 ASP N N 15 122.2 0.05 . 1 . . . . . . . . 4174 1 160 . 1 1 22 22 LYS HA H 1 3.95 0.005 . 1 . . . . . . . . 4174 1 161 . 1 1 22 22 LYS HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4174 1 162 . 1 1 22 22 LYS HB3 H 1 1.83 0.005 . 1 . . . . . . . . 4174 1 163 . 1 1 22 22 LYS HD2 H 1 1.66 0.005 . 1 . . . . . . . . 4174 1 164 . 1 1 22 22 LYS HD3 H 1 1.66 0.005 . 1 . . . . . . . . 4174 1 165 . 1 1 22 22 LYS HE2 H 1 2.98 0.005 . 1 . . . . . . . . 4174 1 166 . 1 1 22 22 LYS HE3 H 1 2.98 0.005 . 1 . . . . . . . . 4174 1 167 . 1 1 22 22 LYS HG2 H 1 1.47 0.005 . 2 . . . . . . . . 4174 1 168 . 1 1 22 22 LYS HG3 H 1 1.4 0.005 . 2 . . . . . . . . 4174 1 169 . 1 1 22 22 LYS H H 1 7.76 0.005 . 1 . . . . . . . . 4174 1 170 . 1 1 22 22 LYS N N 15 122.8 0.05 . 1 . . . . . . . . 4174 1 171 . 1 1 23 23 ASP HA H 1 4.51 0.005 . 1 . . . . . . . . 4174 1 172 . 1 1 23 23 ASP HB2 H 1 2.96 0.005 . 2 . . . . . . . . 4174 1 173 . 1 1 23 23 ASP HB3 H 1 2.62 0.005 . 2 . . . . . . . . 4174 1 174 . 1 1 23 23 ASP H H 1 8.07 0.005 . 1 . . . . . . . . 4174 1 175 . 1 1 23 23 ASP N N 15 114.1 0.05 . 1 . . . . . . . . 4174 1 176 . 1 1 24 24 GLY HA2 H 1 3.84 0.005 . 1 . . . . . . . . 4174 1 177 . 1 1 24 24 GLY HA3 H 1 3.84 0.005 . 1 . . . . . . . . 4174 1 178 . 1 1 24 24 GLY H H 1 7.72 0.005 . 1 . . . . . . . . 4174 1 179 . 1 1 24 24 GLY N N 15 108.5 0.05 . 1 . . . . . . . . 4174 1 180 . 1 1 25 25 ASP HA H 1 4.59 0.005 . 1 . . . . . . . . 4174 1 181 . 1 1 25 25 ASP HB2 H 1 3.02 0.005 . 2 . . . . . . . . 4174 1 182 . 1 1 25 25 ASP HB3 H 1 2.48 0.005 . 2 . . . . . . . . 4174 1 183 . 1 1 25 25 ASP H H 1 8.29 0.005 . 1 . . . . . . . . 4174 1 184 . 1 1 25 25 ASP N N 15 118.3 0.05 . 1 . . . . . . . . 4174 1 185 . 1 1 26 26 GLY HA2 H 1 4.4 0.005 . 2 . . . . . . . . 4174 1 186 . 1 1 26 26 GLY HA3 H 1 3.72 0.005 . 2 . . . . . . . . 4174 1 187 . 1 1 26 26 GLY H H 1 10.63 0.005 . 1 . . . . . . . . 4174 1 188 . 1 1 26 26 GLY N N 15 114.1 0.05 . 1 . . . . . . . . 4174 1 189 . 1 1 27 27 THR HA H 1 5.51 0.005 . 1 . . . . . . . . 4174 1 190 . 1 1 27 27 THR HB H 1 3.91 0.005 . 1 . . . . . . . . 4174 1 191 . 1 1 27 27 THR HG21 H 1 1.15 0.005 . 1 . . . . . . . . 4174 1 192 . 1 1 27 27 THR HG22 H 1 1.15 0.005 . 1 . . . . . . . . 4174 1 193 . 1 1 27 27 THR HG23 H 1 1.15 0.005 . 1 . . . . . . . . 4174 1 194 . 1 1 27 27 THR H H 1 8.22 0.005 . 1 . . . . . . . . 4174 1 195 . 1 1 27 27 THR N N 15 113.8 0.05 . 1 . . . . . . . . 4174 1 196 . 1 1 28 28 ILE HA H 1 5.01 0.005 . 1 . . . . . . . . 4174 1 197 . 1 1 28 28 ILE HB H 1 1.99 0.005 . 1 . . . . . . . . 4174 1 198 . 1 1 28 28 ILE HD11 H 1 0.22 0.005 . 1 . . . . . . . . 4174 1 199 . 1 1 28 28 ILE HD12 H 1 0.22 0.005 . 1 . . . . . . . . 4174 1 200 . 1 1 28 28 ILE HD13 H 1 0.22 0.005 . 1 . . . . . . . . 4174 1 201 . 1 1 28 28 ILE HG12 H 1 1.15 0.005 . 2 . . . . . . . . 4174 1 202 . 1 1 28 28 ILE HG13 H 1 0.84 0.005 . 2 . . . . . . . . 4174 1 203 . 1 1 28 28 ILE HG21 H 1 0.04 0.005 . 1 . . . . . . . . 4174 1 204 . 1 1 28 28 ILE HG22 H 1 0.04 0.005 . 1 . . . . . . . . 4174 1 205 . 1 1 28 28 ILE HG23 H 1 0.04 0.005 . 1 . . . . . . . . 4174 1 206 . 1 1 28 28 ILE H H 1 9.06 0.005 . 1 . . . . . . . . 4174 1 207 . 1 1 28 28 ILE N N 15 121.4 0.05 . 1 . . . . . . . . 4174 1 208 . 1 1 29 29 THR HA H 1 5.17 0.005 . 1 . . . . . . . . 4174 1 209 . 1 1 29 29 THR HB H 1 4.69 0.005 . 1 . . . . . . . . 4174 1 210 . 1 1 29 29 THR HG21 H 1 1.27 0.005 . 1 . . . . . . . . 4174 1 211 . 1 1 29 29 THR HG22 H 1 1.27 0.005 . 1 . . . . . . . . 4174 1 212 . 1 1 29 29 THR HG23 H 1 1.27 0.005 . 1 . . . . . . . . 4174 1 213 . 1 1 29 29 THR H H 1 8.3 0.005 . 1 . . . . . . . . 4174 1 214 . 1 1 29 29 THR N N 15 110.2 0.05 . 1 . . . . . . . . 4174 1 215 . 1 1 30 30 THR HA H 1 3.74 0.005 . 1 . . . . . . . . 4174 1 216 . 1 1 30 30 THR HB H 1 4.2 0.005 . 1 . . . . . . . . 4174 1 217 . 1 1 30 30 THR HG21 H 1 1.08 0.005 . 1 . . . . . . . . 4174 1 218 . 1 1 30 30 THR HG22 H 1 1.08 0.005 . 1 . . . . . . . . 4174 1 219 . 1 1 30 30 THR HG23 H 1 1.08 0.005 . 1 . . . . . . . . 4174 1 220 . 1 1 30 30 THR H H 1 8.22 0.005 . 1 . . . . . . . . 4174 1 221 . 1 1 30 30 THR N N 15 111.6 0.05 . 1 . . . . . . . . 4174 1 222 . 1 1 31 31 LYS HA H 1 4.11 0.005 . 1 . . . . . . . . 4174 1 223 . 1 1 31 31 LYS HB2 H 1 1.81 0.005 . 1 . . . . . . . . 4174 1 224 . 1 1 31 31 LYS HB3 H 1 1.81 0.005 . 1 . . . . . . . . 4174 1 225 . 1 1 31 31 LYS HD2 H 1 1.67 0.005 . 1 . . . . . . . . 4174 1 226 . 1 1 31 31 LYS HD3 H 1 1.67 0.005 . 1 . . . . . . . . 4174 1 227 . 1 1 31 31 LYS HE2 H 1 2.98 0.005 . 1 . . . . . . . . 4174 1 228 . 1 1 31 31 LYS HE3 H 1 2.98 0.005 . 1 . . . . . . . . 4174 1 229 . 1 1 31 31 LYS HG2 H 1 1.49 0.005 . 1 . . . . . . . . 4174 1 230 . 1 1 31 31 LYS HG3 H 1 1.49 0.005 . 1 . . . . . . . . 4174 1 231 . 1 1 31 31 LYS H H 1 7.66 0.005 . 1 . . . . . . . . 4174 1 232 . 1 1 31 31 LYS N N 15 119.4 0.05 . 1 . . . . . . . . 4174 1 233 . 1 1 32 32 GLU HA H 1 4.21 0.005 . 1 . . . . . . . . 4174 1 234 . 1 1 32 32 GLU HB2 H 1 2.14 0.005 . 2 . . . . . . . . 4174 1 235 . 1 1 32 32 GLU HB3 H 1 1.81 0.005 . 2 . . . . . . . . 4174 1 236 . 1 1 32 32 GLU HG2 H 1 2.32 0.005 . 1 . . . . . . . . 4174 1 237 . 1 1 32 32 GLU HG3 H 1 2.32 0.005 . 1 . . . . . . . . 4174 1 238 . 1 1 32 32 GLU H H 1 7.49 0.005 . 1 . . . . . . . . 4174 1 239 . 1 1 32 32 GLU N N 15 118.0 0.05 . 1 . . . . . . . . 4174 1 240 . 1 1 33 33 LEU HA H 1 3.74 0.005 . 1 . . . . . . . . 4174 1 241 . 1 1 33 33 LEU HB2 H 1 1.95 0.005 . 2 . . . . . . . . 4174 1 242 . 1 1 33 33 LEU HB3 H 1 1.35 0.005 . 2 . . . . . . . . 4174 1 243 . 1 1 33 33 LEU HD11 H 1 1.01 0.005 . 2 . . . . . . . . 4174 1 244 . 1 1 33 33 LEU HD12 H 1 1.01 0.005 . 2 . . . . . . . . 4174 1 245 . 1 1 33 33 LEU HD13 H 1 1.01 0.005 . 2 . . . . . . . . 4174 1 246 . 1 1 33 33 LEU HD21 H 1 0.9 0.005 . 2 . . . . . . . . 4174 1 247 . 1 1 33 33 LEU HD22 H 1 0.9 0.005 . 2 . . . . . . . . 4174 1 248 . 1 1 33 33 LEU HD23 H 1 0.9 0.005 . 2 . . . . . . . . 4174 1 249 . 1 1 33 33 LEU HG H 1 1.51 0.005 . 1 . . . . . . . . 4174 1 250 . 1 1 33 33 LEU H H 1 7.56 0.005 . 1 . . . . . . . . 4174 1 251 . 1 1 33 33 LEU N N 15 120.5 0.05 . 1 . . . . . . . . 4174 1 252 . 1 1 34 34 GLY HA2 H 1 3.84 0.005 . 2 . . . . . . . . 4174 1 253 . 1 1 34 34 GLY HA3 H 1 3.46 0.005 . 2 . . . . . . . . 4174 1 254 . 1 1 34 34 GLY H H 1 8.64 0.005 . 1 . . . . . . . . 4174 1 255 . 1 1 34 34 GLY N N 15 105.6 0.05 . 1 . . . . . . . . 4174 1 256 . 1 1 35 35 THR HA H 1 3.73 0.005 . 1 . . . . . . . . 4174 1 257 . 1 1 35 35 THR HB H 1 3.85 0.005 . 1 . . . . . . . . 4174 1 258 . 1 1 35 35 THR HG21 H 1 1.05 0.005 . 1 . . . . . . . . 4174 1 259 . 1 1 35 35 THR HG22 H 1 1.05 0.005 . 1 . . . . . . . . 4174 1 260 . 1 1 35 35 THR HG23 H 1 1.05 0.005 . 1 . . . . . . . . 4174 1 261 . 1 1 35 35 THR H H 1 7.48 0.005 . 1 . . . . . . . . 4174 1 262 . 1 1 35 35 THR N N 15 117.1 0.05 . 1 . . . . . . . . 4174 1 263 . 1 1 36 36 VAL HA H 1 3.21 0.005 . 1 . . . . . . . . 4174 1 264 . 1 1 36 36 VAL HB H 1 1.84 0.005 . 1 . . . . . . . . 4174 1 265 . 1 1 36 36 VAL HG11 H 1 0.66 0.005 . 2 . . . . . . . . 4174 1 266 . 1 1 36 36 VAL HG12 H 1 0.66 0.005 . 2 . . . . . . . . 4174 1 267 . 1 1 36 36 VAL HG13 H 1 0.66 0.005 . 2 . . . . . . . . 4174 1 268 . 1 1 36 36 VAL HG21 H 1 0.47 0.005 . 2 . . . . . . . . 4174 1 269 . 1 1 36 36 VAL HG22 H 1 0.47 0.005 . 2 . . . . . . . . 4174 1 270 . 1 1 36 36 VAL HG23 H 1 0.47 0.005 . 2 . . . . . . . . 4174 1 271 . 1 1 36 36 VAL H H 1 7.89 0.005 . 1 . . . . . . . . 4174 1 272 . 1 1 36 36 VAL N N 15 122.8 0.05 . 1 . . . . . . . . 4174 1 273 . 1 1 37 37 MET HA H 1 3.98 0.005 . 1 . . . . . . . . 4174 1 274 . 1 1 37 37 MET HB2 H 1 2.06 0.005 . 2 . . . . . . . . 4174 1 275 . 1 1 37 37 MET HB3 H 1 1.84 0.005 . 2 . . . . . . . . 4174 1 276 . 1 1 37 37 MET HG2 H 1 2.69 0.005 . 2 . . . . . . . . 4174 1 277 . 1 1 37 37 MET HG3 H 1 2.51 0.005 . 2 . . . . . . . . 4174 1 278 . 1 1 37 37 MET H H 1 8.38 0.005 . 1 . . . . . . . . 4174 1 279 . 1 1 37 37 MET N N 15 118.3 0.05 . 1 . . . . . . . . 4174 1 280 . 1 1 38 38 ARG HA H 1 4.65 0.005 . 1 . . . . . . . . 4174 1 281 . 1 1 38 38 ARG HB2 H 1 1.86 0.005 . 1 . . . . . . . . 4174 1 282 . 1 1 38 38 ARG HB3 H 1 1.86 0.005 . 1 . . . . . . . . 4174 1 283 . 1 1 38 38 ARG HD2 H 1 3.25 0.005 . 2 . . . . . . . . 4174 1 284 . 1 1 38 38 ARG HD3 H 1 3.07 0.005 . 2 . . . . . . . . 4174 1 285 . 1 1 38 38 ARG HG2 H 1 1.8 0.005 . 1 . . . . . . . . 4174 1 286 . 1 1 38 38 ARG HG3 H 1 1.8 0.005 . 1 . . . . . . . . 4174 1 287 . 1 1 38 38 ARG H H 1 8.39 0.005 . 1 . . . . . . . . 4174 1 288 . 1 1 38 38 ARG N N 15 119.3 0.05 . 1 . . . . . . . . 4174 1 289 . 1 1 39 39 SER HA H 1 4.41 0.005 . 1 . . . . . . . . 4174 1 290 . 1 1 39 39 SER HB2 H 1 4.22 0.005 . 2 . . . . . . . . 4174 1 291 . 1 1 39 39 SER HB3 H 1 4.17 0.005 . 2 . . . . . . . . 4174 1 292 . 1 1 39 39 SER HG H 1 5.86 0.005 . 1 . . . . . . . . 4174 1 293 . 1 1 39 39 SER H H 1 8.04 0.005 . 1 . . . . . . . . 4174 1 294 . 1 1 39 39 SER N N 15 119.1 0.05 . 1 . . . . . . . . 4174 1 295 . 1 1 40 40 LEU HA H 1 4.59 0.005 . 1 . . . . . . . . 4174 1 296 . 1 1 40 40 LEU HB2 H 1 1.91 0.005 . 1 . . . . . . . . 4174 1 297 . 1 1 40 40 LEU HB3 H 1 1.91 0.005 . 1 . . . . . . . . 4174 1 298 . 1 1 40 40 LEU HD11 H 1 1.14 0.005 . 2 . . . . . . . . 4174 1 299 . 1 1 40 40 LEU HD12 H 1 1.14 0.005 . 2 . . . . . . . . 4174 1 300 . 1 1 40 40 LEU HD13 H 1 1.14 0.005 . 2 . . . . . . . . 4174 1 301 . 1 1 40 40 LEU HD21 H 1 1.04 0.005 . 2 . . . . . . . . 4174 1 302 . 1 1 40 40 LEU HD22 H 1 1.04 0.005 . 2 . . . . . . . . 4174 1 303 . 1 1 40 40 LEU HD23 H 1 1.04 0.005 . 2 . . . . . . . . 4174 1 304 . 1 1 40 40 LEU HG H 1 1.87 0.005 . 1 . . . . . . . . 4174 1 305 . 1 1 40 40 LEU H H 1 7.32 0.005 . 1 . . . . . . . . 4174 1 306 . 1 1 40 40 LEU N N 15 121.0 0.05 . 1 . . . . . . . . 4174 1 307 . 1 1 41 41 GLY HA2 H 1 4.25 0.005 . 2 . . . . . . . . 4174 1 308 . 1 1 41 41 GLY HA3 H 1 3.81 0.005 . 2 . . . . . . . . 4174 1 309 . 1 1 41 41 GLY H H 1 7.93 0.005 . 1 . . . . . . . . 4174 1 310 . 1 1 41 41 GLY N N 15 107.3 0.05 . 1 . . . . . . . . 4174 1 311 . 1 1 42 42 GLN HA H 1 4.42 0.005 . 1 . . . . . . . . 4174 1 312 . 1 1 42 42 GLN HB2 H 1 2.06 0.005 . 2 . . . . . . . . 4174 1 313 . 1 1 42 42 GLN HB3 H 1 1.56 0.005 . 2 . . . . . . . . 4174 1 314 . 1 1 42 42 GLN HE21 H 1 6.63 0.005 . 1 . . . . . . . . 4174 1 315 . 1 1 42 42 GLN HE22 H 1 7.49 0.005 . 1 . . . . . . . . 4174 1 316 . 1 1 42 42 GLN HG2 H 1 2.19 0.005 . 1 . . . . . . . . 4174 1 317 . 1 1 42 42 GLN HG3 H 1 2.19 0.005 . 1 . . . . . . . . 4174 1 318 . 1 1 42 42 GLN H H 1 7.75 0.005 . 1 . . . . . . . . 4174 1 319 . 1 1 42 42 GLN N N 15 117.9 0.05 . 1 . . . . . . . . 4174 1 320 . 1 1 42 42 GLN NE2 N 15 111.0 0.05 . 1 . . . . . . . . 4174 1 321 . 1 1 43 43 ASN HA H 1 5.14 0.005 . 1 . . . . . . . . 4174 1 322 . 1 1 43 43 ASN HB2 H 1 2.73 0.005 . 2 . . . . . . . . 4174 1 323 . 1 1 43 43 ASN HB3 H 1 2.5 0.005 . 2 . . . . . . . . 4174 1 324 . 1 1 43 43 ASN HD21 H 1 6.71 0.005 . 1 . . . . . . . . 4174 1 325 . 1 1 43 43 ASN HD22 H 1 7.5 0.005 . 1 . . . . . . . . 4174 1 326 . 1 1 43 43 ASN H H 1 8.65 0.005 . 1 . . . . . . . . 4174 1 327 . 1 1 43 43 ASN N N 15 116.6 0.05 . 1 . . . . . . . . 4174 1 328 . 1 1 43 43 ASN ND2 N 15 112.1 0.05 . 1 . . . . . . . . 4174 1 329 . 1 1 44 44 PRO HA H 1 4.7 0.005 . 1 . . . . . . . . 4174 1 330 . 1 1 44 44 PRO HB2 H 1 2.07 0.005 . 1 . . . . . . . . 4174 1 331 . 1 1 44 44 PRO HB3 H 1 2.07 0.005 . 1 . . . . . . . . 4174 1 332 . 1 1 44 44 PRO HD2 H 1 3.64 0.005 . 2 . . . . . . . . 4174 1 333 . 1 1 44 44 PRO HD3 H 1 3.28 0.005 . 2 . . . . . . . . 4174 1 334 . 1 1 44 44 PRO HG2 H 1 1.92 0.005 . 1 . . . . . . . . 4174 1 335 . 1 1 44 44 PRO HG3 H 1 1.92 0.005 . 1 . . . . . . . . 4174 1 336 . 1 1 45 45 THR HA H 1 4.39 0.005 . 1 . . . . . . . . 4174 1 337 . 1 1 45 45 THR HB H 1 4.7 0.005 . 1 . . . . . . . . 4174 1 338 . 1 1 45 45 THR HG1 H 1 5.71 0.005 . 1 . . . . . . . . 4174 1 339 . 1 1 45 45 THR HG21 H 1 1.34 0.005 . 1 . . . . . . . . 4174 1 340 . 1 1 45 45 THR HG22 H 1 1.34 0.005 . 1 . . . . . . . . 4174 1 341 . 1 1 45 45 THR HG23 H 1 1.34 0.005 . 1 . . . . . . . . 4174 1 342 . 1 1 45 45 THR H H 1 8.73 0.005 . 1 . . . . . . . . 4174 1 343 . 1 1 45 45 THR N N 15 113.1 0.05 . 1 . . . . . . . . 4174 1 344 . 1 1 46 46 GLU HA H 1 3.97 0.005 . 1 . . . . . . . . 4174 1 345 . 1 1 46 46 GLU HB2 H 1 2.02 0.005 . 1 . . . . . . . . 4174 1 346 . 1 1 46 46 GLU HB3 H 1 2.02 0.005 . 1 . . . . . . . . 4174 1 347 . 1 1 46 46 GLU HG2 H 1 2.34 0.005 . 2 . . . . . . . . 4174 1 348 . 1 1 46 46 GLU HG3 H 1 2.29 0.005 . 2 . . . . . . . . 4174 1 349 . 1 1 46 46 GLU H H 1 8.84 0.005 . 1 . . . . . . . . 4174 1 350 . 1 1 46 46 GLU N N 15 120.6 0.05 . 1 . . . . . . . . 4174 1 351 . 1 1 47 47 ALA HA H 1 4.08 0.005 . 1 . . . . . . . . 4174 1 352 . 1 1 47 47 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4174 1 353 . 1 1 47 47 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4174 1 354 . 1 1 47 47 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4174 1 355 . 1 1 47 47 ALA H H 1 8.31 0.005 . 1 . . . . . . . . 4174 1 356 . 1 1 47 47 ALA N N 15 120.9 0.05 . 1 . . . . . . . . 4174 1 357 . 1 1 48 48 GLU HA H 1 4 0.005 . 1 . . . . . . . . 4174 1 358 . 1 1 48 48 GLU HB2 H 1 2.25 0.005 . 2 . . . . . . . . 4174 1 359 . 1 1 48 48 GLU HB3 H 1 1.85 0.005 . 2 . . . . . . . . 4174 1 360 . 1 1 48 48 GLU HG2 H 1 2.33 0.005 . 1 . . . . . . . . 4174 1 361 . 1 1 48 48 GLU HG3 H 1 2.33 0.005 . 1 . . . . . . . . 4174 1 362 . 1 1 48 48 GLU H H 1 7.73 0.005 . 1 . . . . . . . . 4174 1 363 . 1 1 48 48 GLU N N 15 119.0 0.05 . 1 . . . . . . . . 4174 1 364 . 1 1 49 49 LEU HA H 1 4.03 0.005 . 1 . . . . . . . . 4174 1 365 . 1 1 49 49 LEU HB2 H 1 1.72 0.005 . 2 . . . . . . . . 4174 1 366 . 1 1 49 49 LEU HB3 H 1 1.57 0.005 . 2 . . . . . . . . 4174 1 367 . 1 1 49 49 LEU HD11 H 1 0.8 0.005 . 1 . . . . . . . . 4174 1 368 . 1 1 49 49 LEU HD12 H 1 0.8 0.005 . 1 . . . . . . . . 4174 1 369 . 1 1 49 49 LEU HD13 H 1 0.8 0.005 . 1 . . . . . . . . 4174 1 370 . 1 1 49 49 LEU HD21 H 1 0.8 0.005 . 1 . . . . . . . . 4174 1 371 . 1 1 49 49 LEU HD22 H 1 0.8 0.005 . 1 . . . . . . . . 4174 1 372 . 1 1 49 49 LEU HD23 H 1 0.8 0.005 . 1 . . . . . . . . 4174 1 373 . 1 1 49 49 LEU HG H 1 1.6 0.005 . 1 . . . . . . . . 4174 1 374 . 1 1 49 49 LEU H H 1 8.37 0.005 . 1 . . . . . . . . 4174 1 375 . 1 1 49 49 LEU N N 15 120.2 0.05 . 1 . . . . . . . . 4174 1 376 . 1 1 50 50 GLN HA H 1 3.87 0.005 . 1 . . . . . . . . 4174 1 377 . 1 1 50 50 GLN HB2 H 1 2.13 0.005 . 1 . . . . . . . . 4174 1 378 . 1 1 50 50 GLN HB3 H 1 2.13 0.005 . 1 . . . . . . . . 4174 1 379 . 1 1 50 50 GLN HE21 H 1 6.87 0.005 . 1 . . . . . . . . 4174 1 380 . 1 1 50 50 GLN HE22 H 1 7.47 0.005 . 1 . . . . . . . . 4174 1 381 . 1 1 50 50 GLN HG2 H 1 2.4 0.005 . 1 . . . . . . . . 4174 1 382 . 1 1 50 50 GLN HG3 H 1 2.4 0.005 . 1 . . . . . . . . 4174 1 383 . 1 1 50 50 GLN H H 1 8.07 0.005 . 1 . . . . . . . . 4174 1 384 . 1 1 50 50 GLN N N 15 117.5 0.05 . 1 . . . . . . . . 4174 1 385 . 1 1 50 50 GLN NE2 N 15 113.3 0.05 . 1 . . . . . . . . 4174 1 386 . 1 1 51 51 ASP HA H 1 4.41 0.005 . 1 . . . . . . . . 4174 1 387 . 1 1 51 51 ASP HB2 H 1 2.76 0.005 . 2 . . . . . . . . 4174 1 388 . 1 1 51 51 ASP HB3 H 1 2.66 0.005 . 2 . . . . . . . . 4174 1 389 . 1 1 51 51 ASP H H 1 7.83 0.005 . 1 . . . . . . . . 4174 1 390 . 1 1 51 51 ASP N N 15 119.0 0.05 . 1 . . . . . . . . 4174 1 391 . 1 1 52 52 MET HA H 1 4.02 0.005 . 1 . . . . . . . . 4174 1 392 . 1 1 52 52 MET HB2 H 1 2.27 0.005 . 2 . . . . . . . . 4174 1 393 . 1 1 52 52 MET HB3 H 1 2.04 0.005 . 2 . . . . . . . . 4174 1 394 . 1 1 52 52 MET HG2 H 1 2.8 0.005 . 2 . . . . . . . . 4174 1 395 . 1 1 52 52 MET HG3 H 1 2.55 0.005 . 2 . . . . . . . . 4174 1 396 . 1 1 52 52 MET H H 1 7.94 0.005 . 1 . . . . . . . . 4174 1 397 . 1 1 52 52 MET N N 15 119.1 0.05 . 1 . . . . . . . . 4174 1 398 . 1 1 53 53 ILE HA H 1 3.46 0.005 . 1 . . . . . . . . 4174 1 399 . 1 1 53 53 ILE HB H 1 1.85 0.005 . 1 . . . . . . . . 4174 1 400 . 1 1 53 53 ILE HD11 H 1 1.75 0.005 . 1 . . . . . . . . 4174 1 401 . 1 1 53 53 ILE HD12 H 1 1.75 0.005 . 1 . . . . . . . . 4174 1 402 . 1 1 53 53 ILE HD13 H 1 1.75 0.005 . 1 . . . . . . . . 4174 1 403 . 1 1 53 53 ILE HG12 H 1 0.9 0.005 . 2 . . . . . . . . 4174 1 404 . 1 1 53 53 ILE HG13 H 1 0.78 0.005 . 2 . . . . . . . . 4174 1 405 . 1 1 53 53 ILE HG21 H 1 0.89 0.005 . 1 . . . . . . . . 4174 1 406 . 1 1 53 53 ILE HG22 H 1 0.89 0.005 . 1 . . . . . . . . 4174 1 407 . 1 1 53 53 ILE HG23 H 1 0.89 0.005 . 1 . . . . . . . . 4174 1 408 . 1 1 53 53 ILE H H 1 8.35 0.005 . 1 . . . . . . . . 4174 1 409 . 1 1 53 53 ILE N N 15 119.3 0.05 . 1 . . . . . . . . 4174 1 410 . 1 1 54 54 ASN HA H 1 4.36 0.005 . 1 . . . . . . . . 4174 1 411 . 1 1 54 54 ASN HB2 H 1 2.93 0.005 . 2 . . . . . . . . 4174 1 412 . 1 1 54 54 ASN HB3 H 1 2.8 0.005 . 2 . . . . . . . . 4174 1 413 . 1 1 54 54 ASN HD21 H 1 6.91 0.005 . 1 . . . . . . . . 4174 1 414 . 1 1 54 54 ASN HD22 H 1 7.77 0.005 . 1 . . . . . . . . 4174 1 415 . 1 1 54 54 ASN H H 1 8.34 0.005 . 1 . . . . . . . . 4174 1 416 . 1 1 54 54 ASN N N 15 117.4 0.05 . 1 . . . . . . . . 4174 1 417 . 1 1 54 54 ASN ND2 N 15 111.7 0.05 . 1 . . . . . . . . 4174 1 418 . 1 1 55 55 GLU HA H 1 4.11 0.005 . 1 . . . . . . . . 4174 1 419 . 1 1 55 55 GLU HB2 H 1 2.09 0.005 . 1 . . . . . . . . 4174 1 420 . 1 1 55 55 GLU HB3 H 1 2.09 0.005 . 1 . . . . . . . . 4174 1 421 . 1 1 55 55 GLU HG2 H 1 2.38 0.005 . 2 . . . . . . . . 4174 1 422 . 1 1 55 55 GLU HG3 H 1 2.17 0.005 . 2 . . . . . . . . 4174 1 423 . 1 1 55 55 GLU H H 1 7.49 0.005 . 1 . . . . . . . . 4174 1 424 . 1 1 55 55 GLU N N 15 117.0 0.05 . 1 . . . . . . . . 4174 1 425 . 1 1 56 56 VAL HA H 1 4.38 0.005 . 1 . . . . . . . . 4174 1 426 . 1 1 56 56 VAL HB H 1 2.24 0.005 . 1 . . . . . . . . 4174 1 427 . 1 1 56 56 VAL HG11 H 1 0.95 0.005 . 2 . . . . . . . . 4174 1 428 . 1 1 56 56 VAL HG12 H 1 0.95 0.005 . 2 . . . . . . . . 4174 1 429 . 1 1 56 56 VAL HG13 H 1 0.95 0.005 . 2 . . . . . . . . 4174 1 430 . 1 1 56 56 VAL HG21 H 1 0.99 0.005 . 2 . . . . . . . . 4174 1 431 . 1 1 56 56 VAL HG22 H 1 0.99 0.005 . 2 . . . . . . . . 4174 1 432 . 1 1 56 56 VAL HG23 H 1 0.99 0.005 . 2 . . . . . . . . 4174 1 433 . 1 1 56 56 VAL H H 1 7.64 0.005 . 1 . . . . . . . . 4174 1 434 . 1 1 56 56 VAL N N 15 112.5 0.05 . 1 . . . . . . . . 4174 1 435 . 1 1 57 57 ASP HA H 1 5.19 0.005 . 1 . . . . . . . . 4174 1 436 . 1 1 57 57 ASP HB2 H 1 2.82 0.005 . 2 . . . . . . . . 4174 1 437 . 1 1 57 57 ASP HB3 H 1 2.27 0.005 . 2 . . . . . . . . 4174 1 438 . 1 1 57 57 ASP H H 1 8.42 0.005 . 1 . . . . . . . . 4174 1 439 . 1 1 57 57 ASP N N 15 122.6 0.05 . 1 . . . . . . . . 4174 1 440 . 1 1 58 58 ALA HA H 1 4.12 0.005 . 1 . . . . . . . . 4174 1 441 . 1 1 58 58 ALA HB1 H 1 1.44 0.005 . 1 . . . . . . . . 4174 1 442 . 1 1 58 58 ALA HB2 H 1 1.44 0.005 . 1 . . . . . . . . 4174 1 443 . 1 1 58 58 ALA HB3 H 1 1.44 0.005 . 1 . . . . . . . . 4174 1 444 . 1 1 58 58 ALA H H 1 7.86 0.005 . 1 . . . . . . . . 4174 1 445 . 1 1 58 58 ALA N N 15 125.3 0.05 . 1 . . . . . . . . 4174 1 446 . 1 1 59 59 ASP HA H 1 4.49 0.005 . 1 . . . . . . . . 4174 1 447 . 1 1 59 59 ASP HB2 H 1 2.83 0.005 . 2 . . . . . . . . 4174 1 448 . 1 1 59 59 ASP HB3 H 1 2.68 0.005 . 2 . . . . . . . . 4174 1 449 . 1 1 59 59 ASP H H 1 8.29 0.005 . 1 . . . . . . . . 4174 1 450 . 1 1 59 59 ASP N N 15 113.7 0.05 . 1 . . . . . . . . 4174 1 451 . 1 1 60 60 GLY HA2 H 1 3.91 0.005 . 2 . . . . . . . . 4174 1 452 . 1 1 60 60 GLY HA3 H 1 3.81 0.005 . 2 . . . . . . . . 4174 1 453 . 1 1 60 60 GLY H H 1 7.84 0.005 . 1 . . . . . . . . 4174 1 454 . 1 1 60 60 GLY N N 15 108.6 0.05 . 1 . . . . . . . . 4174 1 455 . 1 1 61 61 ASN HA H 1 4.66 0.005 . 1 . . . . . . . . 4174 1 456 . 1 1 61 61 ASN HB2 H 1 2.93 0.005 . 2 . . . . . . . . 4174 1 457 . 1 1 61 61 ASN HB3 H 1 2.79 0.005 . 2 . . . . . . . . 4174 1 458 . 1 1 61 61 ASN H H 1 8.78 0.005 . 1 . . . . . . . . 4174 1 459 . 1 1 61 61 ASN N N 15 118.7 0.05 . 1 . . . . . . . . 4174 1 460 . 1 1 61 61 ASN ND2 N 15 114.5 0.05 . 1 . . . . . . . . 4174 1 461 . 1 1 62 62 GLY HA2 H 1 4.1 0.005 . 2 . . . . . . . . 4174 1 462 . 1 1 62 62 GLY HA3 H 1 3.78 0.005 . 2 . . . . . . . . 4174 1 463 . 1 1 62 62 GLY H H 1 10.42 0.005 . 1 . . . . . . . . 4174 1 464 . 1 1 62 62 GLY N N 15 111.8 0.05 . 1 . . . . . . . . 4174 1 465 . 1 1 63 63 THR HA H 1 5.04 0.005 . 1 . . . . . . . . 4174 1 466 . 1 1 63 63 THR HB H 1 4.12 0.005 . 1 . . . . . . . . 4174 1 467 . 1 1 63 63 THR HG21 H 1 1.05 0.005 . 1 . . . . . . . . 4174 1 468 . 1 1 63 63 THR HG22 H 1 1.05 0.005 . 1 . . . . . . . . 4174 1 469 . 1 1 63 63 THR HG23 H 1 1.05 0.005 . 1 . . . . . . . . 4174 1 470 . 1 1 63 63 THR H H 1 7.44 0.005 . 1 . . . . . . . . 4174 1 471 . 1 1 63 63 THR N N 15 108.7 0.05 . 1 . . . . . . . . 4174 1 472 . 1 1 64 64 ILE HA H 1 4.71 0.005 . 1 . . . . . . . . 4174 1 473 . 1 1 64 64 ILE HB H 1 1.78 0.005 . 1 . . . . . . . . 4174 1 474 . 1 1 64 64 ILE HD11 H 1 0.84 0.005 . 1 . . . . . . . . 4174 1 475 . 1 1 64 64 ILE HD12 H 1 0.84 0.005 . 1 . . . . . . . . 4174 1 476 . 1 1 64 64 ILE HD13 H 1 0.84 0.005 . 1 . . . . . . . . 4174 1 477 . 1 1 64 64 ILE HG12 H 1 1.5 0.005 . 2 . . . . . . . . 4174 1 478 . 1 1 64 64 ILE HG13 H 1 1.08 0.005 . 2 . . . . . . . . 4174 1 479 . 1 1 64 64 ILE HG21 H 1 1.02 0.005 . 1 . . . . . . . . 4174 1 480 . 1 1 64 64 ILE HG22 H 1 1.02 0.005 . 1 . . . . . . . . 4174 1 481 . 1 1 64 64 ILE HG23 H 1 1.02 0.005 . 1 . . . . . . . . 4174 1 482 . 1 1 64 64 ILE H H 1 9.16 0.005 . 1 . . . . . . . . 4174 1 483 . 1 1 64 64 ILE N N 15 121.8 0.05 . 1 . . . . . . . . 4174 1 484 . 1 1 65 65 ASP HA H 1 5.75 0.005 . 1 . . . . . . . . 4174 1 485 . 1 1 65 65 ASP HB2 H 1 3.05 0.005 . 2 . . . . . . . . 4174 1 486 . 1 1 65 65 ASP HB3 H 1 2.76 0.005 . 2 . . . . . . . . 4174 1 487 . 1 1 65 65 ASP N N 15 125.6 0.05 . 1 . . . . . . . . 4174 1 488 . 1 1 66 66 PHE HA H 1 3.72 0.005 . 1 . . . . . . . . 4174 1 489 . 1 1 66 66 PHE HB2 H 1 2.26 0.005 . 2 . . . . . . . . 4174 1 490 . 1 1 66 66 PHE HB3 H 1 2.9 0.005 . 2 . . . . . . . . 4174 1 491 . 1 1 66 66 PHE HD1 H 1 6.54 0.005 . 1 . . . . . . . . 4174 1 492 . 1 1 66 66 PHE HD2 H 1 6.54 0.005 . 1 . . . . . . . . 4174 1 493 . 1 1 66 66 PHE HE1 H 1 7.16 0.005 . 1 . . . . . . . . 4174 1 494 . 1 1 66 66 PHE HE2 H 1 7.16 0.005 . 1 . . . . . . . . 4174 1 495 . 1 1 66 66 PHE H H 1 8.65 0.005 . 1 . . . . . . . . 4174 1 496 . 1 1 66 66 PHE HZ H 1 7.33 0.005 . 1 . . . . . . . . 4174 1 497 . 1 1 66 66 PHE N N 15 118.8 0.05 . 1 . . . . . . . . 4174 1 498 . 1 1 67 67 PRO HA H 1 3.84 0.005 . 1 . . . . . . . . 4174 1 499 . 1 1 67 67 PRO HB2 H 1 2.23 0.005 . 2 . . . . . . . . 4174 1 500 . 1 1 67 67 PRO HB3 H 1 1.89 0.005 . 2 . . . . . . . . 4174 1 501 . 1 1 67 67 PRO HD2 H 1 3.78 0.005 . 1 . . . . . . . . 4174 1 502 . 1 1 67 67 PRO HD3 H 1 3.78 0.005 . 1 . . . . . . . . 4174 1 503 . 1 1 67 67 PRO HG2 H 1 2.17 0.005 . 1 . . . . . . . . 4174 1 504 . 1 1 67 67 PRO HG3 H 1 2.17 0.005 . 1 . . . . . . . . 4174 1 505 . 1 1 68 68 GLU HA H 1 3.97 0.005 . 1 . . . . . . . . 4174 1 506 . 1 1 68 68 GLU HB2 H 1 2.6 0.005 . 2 . . . . . . . . 4174 1 507 . 1 1 68 68 GLU HB3 H 1 1.81 0.005 . 2 . . . . . . . . 4174 1 508 . 1 1 68 68 GLU HG2 H 1 2.3 0.005 . 2 . . . . . . . . 4174 1 509 . 1 1 68 68 GLU HG3 H 1 2.01 0.005 . 2 . . . . . . . . 4174 1 510 . 1 1 68 68 GLU H H 1 7.98 0.005 . 1 . . . . . . . . 4174 1 511 . 1 1 68 68 GLU N N 15 117.4 0.05 . 1 . . . . . . . . 4174 1 512 . 1 1 69 69 PHE HA H 1 4.06 0.005 . 1 . . . . . . . . 4174 1 513 . 1 1 69 69 PHE HB2 H 1 3.24 0.005 . 2 . . . . . . . . 4174 1 514 . 1 1 69 69 PHE HB3 H 1 3.05 0.005 . 2 . . . . . . . . 4174 1 515 . 1 1 69 69 PHE HD1 H 1 6.93 0.005 . 1 . . . . . . . . 4174 1 516 . 1 1 69 69 PHE HD2 H 1 6.93 0.005 . 1 . . . . . . . . 4174 1 517 . 1 1 69 69 PHE HE1 H 1 7.11 0.005 . 1 . . . . . . . . 4174 1 518 . 1 1 69 69 PHE HE2 H 1 7.11 0.005 . 1 . . . . . . . . 4174 1 519 . 1 1 69 69 PHE H H 1 8.43 0.005 . 1 . . . . . . . . 4174 1 520 . 1 1 69 69 PHE HZ H 1 6.97 0.005 . 1 . . . . . . . . 4174 1 521 . 1 1 69 69 PHE N N 15 122.2 0.05 . 1 . . . . . . . . 4174 1 522 . 1 1 70 70 LEU HA H 1 3.29 0.005 . 1 . . . . . . . . 4174 1 523 . 1 1 70 70 LEU HB2 H 1 1.37 0.005 . 2 . . . . . . . . 4174 1 524 . 1 1 70 70 LEU HB3 H 1 1.2 0.005 . 2 . . . . . . . . 4174 1 525 . 1 1 70 70 LEU HD11 H 1 0.73 0.005 . 2 . . . . . . . . 4174 1 526 . 1 1 70 70 LEU HD12 H 1 0.73 0.005 . 2 . . . . . . . . 4174 1 527 . 1 1 70 70 LEU HD13 H 1 0.73 0.005 . 2 . . . . . . . . 4174 1 528 . 1 1 70 70 LEU HD21 H 1 0.69 0.005 . 2 . . . . . . . . 4174 1 529 . 1 1 70 70 LEU HD22 H 1 0.69 0.005 . 2 . . . . . . . . 4174 1 530 . 1 1 70 70 LEU HD23 H 1 0.69 0.005 . 2 . . . . . . . . 4174 1 531 . 1 1 70 70 LEU HG H 1 0.95 0.005 . 1 . . . . . . . . 4174 1 532 . 1 1 70 70 LEU H H 1 8.43 0.005 . 1 . . . . . . . . 4174 1 533 . 1 1 70 70 LEU N N 15 118.8 0.05 . 1 . . . . . . . . 4174 1 534 . 1 1 71 71 THR HA H 1 3.75 0.005 . 1 . . . . . . . . 4174 1 535 . 1 1 71 71 THR HB H 1 4.24 0.005 . 1 . . . . . . . . 4174 1 536 . 1 1 71 71 THR HG21 H 1 1.16 0.005 . 1 . . . . . . . . 4174 1 537 . 1 1 71 71 THR HG22 H 1 1.16 0.005 . 1 . . . . . . . . 4174 1 538 . 1 1 71 71 THR HG23 H 1 1.16 0.005 . 1 . . . . . . . . 4174 1 539 . 1 1 71 71 THR H H 1 7.73 0.005 . 1 . . . . . . . . 4174 1 540 . 1 1 71 71 THR N N 15 115.5 0.05 . 1 . . . . . . . . 4174 1 541 . 1 1 72 72 MET HA H 1 3.93 0.005 . 1 . . . . . . . . 4174 1 542 . 1 1 72 72 MET HB2 H 1 2.03 0.005 . 2 . . . . . . . . 4174 1 543 . 1 1 72 72 MET HB3 H 1 1.93 0.005 . 2 . . . . . . . . 4174 1 544 . 1 1 72 72 MET HG2 H 1 2.56 0.005 . 2 . . . . . . . . 4174 1 545 . 1 1 72 72 MET HG3 H 1 2.36 0.005 . 2 . . . . . . . . 4174 1 546 . 1 1 72 72 MET H H 1 7.71 0.005 . 1 . . . . . . . . 4174 1 547 . 1 1 72 72 MET N N 15 121.0 0.05 . 1 . . . . . . . . 4174 1 548 . 1 1 73 73 MET HA H 1 4.02 0.005 . 1 . . . . . . . . 4174 1 549 . 1 1 73 73 MET HB2 H 1 1.41 0.005 . 2 . . . . . . . . 4174 1 550 . 1 1 73 73 MET HB3 H 1 1.23 0.005 . 2 . . . . . . . . 4174 1 551 . 1 1 73 73 MET HG2 H 1 1.14 0.005 . 2 . . . . . . . . 4174 1 552 . 1 1 73 73 MET HG3 H 1 0.86 0.005 . 2 . . . . . . . . 4174 1 553 . 1 1 73 73 MET H H 1 8 0.005 . 1 . . . . . . . . 4174 1 554 . 1 1 73 73 MET N N 15 117.6 0.05 . 1 . . . . . . . . 4174 1 555 . 1 1 74 74 ALA HA H 1 3.96 0.005 . 1 . . . . . . . . 4174 1 556 . 1 1 74 74 ALA HB1 H 1 1.4 0.005 . 1 . . . . . . . . 4174 1 557 . 1 1 74 74 ALA HB2 H 1 1.4 0.005 . 1 . . . . . . . . 4174 1 558 . 1 1 74 74 ALA HB3 H 1 1.4 0.005 . 1 . . . . . . . . 4174 1 559 . 1 1 74 74 ALA H H 1 8.3 0.005 . 1 . . . . . . . . 4174 1 560 . 1 1 74 74 ALA N N 15 121.3 0.05 . 1 . . . . . . . . 4174 1 561 . 1 1 75 75 ARG HA H 1 4.03 0.005 . 1 . . . . . . . . 4174 1 562 . 1 1 75 75 ARG HB2 H 1 1.89 0.005 . 1 . . . . . . . . 4174 1 563 . 1 1 75 75 ARG HB3 H 1 1.89 0.005 . 1 . . . . . . . . 4174 1 564 . 1 1 75 75 ARG HD2 H 1 3.13 0.005 . 1 . . . . . . . . 4174 1 565 . 1 1 75 75 ARG HD3 H 1 3.13 0.005 . 1 . . . . . . . . 4174 1 566 . 1 1 75 75 ARG HG2 H 1 1.76 0.005 . 2 . . . . . . . . 4174 1 567 . 1 1 75 75 ARG HG3 H 1 1.62 0.005 . 2 . . . . . . . . 4174 1 568 . 1 1 75 75 ARG H H 1 7.45 0.005 . 1 . . . . . . . . 4174 1 569 . 1 1 75 75 ARG N N 15 116.4 0.05 . 1 . . . . . . . . 4174 1 570 . 1 1 76 76 LYS HA H 1 4.2 0.005 . 1 . . . . . . . . 4174 1 571 . 1 1 76 76 LYS HB2 H 1 1.89 0.005 . 2 . . . . . . . . 4174 1 572 . 1 1 76 76 LYS HB3 H 1 1.76 0.005 . 2 . . . . . . . . 4174 1 573 . 1 1 76 76 LYS HD2 H 1 1.66 0.005 . 2 . . . . . . . . 4174 1 574 . 1 1 76 76 LYS HD3 H 1 1.57 0.005 . 2 . . . . . . . . 4174 1 575 . 1 1 76 76 LYS HE2 H 1 2.92 0.005 . 2 . . . . . . . . 4174 1 576 . 1 1 76 76 LYS HE3 H 1 2.82 0.005 . 2 . . . . . . . . 4174 1 577 . 1 1 76 76 LYS HG2 H 1 1.41 0.005 . 1 . . . . . . . . 4174 1 578 . 1 1 76 76 LYS HG3 H 1 1.41 0.005 . 1 . . . . . . . . 4174 1 579 . 1 1 76 76 LYS H H 1 7.72 0.005 . 1 . . . . . . . . 4174 1 580 . 1 1 76 76 LYS N N 15 118.3 0.05 . 1 . . . . . . . . 4174 1 581 . 1 1 77 77 MET HA H 1 4.34 0.005 . 1 . . . . . . . . 4174 1 582 . 1 1 77 77 MET HB2 H 1 2.18 0.005 . 2 . . . . . . . . 4174 1 583 . 1 1 77 77 MET HB3 H 1 2.02 0.005 . 2 . . . . . . . . 4174 1 584 . 1 1 77 77 MET HG2 H 1 2.63 0.005 . 1 . . . . . . . . 4174 1 585 . 1 1 77 77 MET HG3 H 1 2.63 0.005 . 1 . . . . . . . . 4174 1 586 . 1 1 77 77 MET H H 1 7.89 0.005 . 1 . . . . . . . . 4174 1 587 . 1 1 77 77 MET N N 15 117.3 0.05 . 1 . . . . . . . . 4174 1 588 . 1 1 78 78 LYS HA H 1 4.29 0.005 . 1 . . . . . . . . 4174 1 589 . 1 1 78 78 LYS HB2 H 1 1.84 0.005 . 1 . . . . . . . . 4174 1 590 . 1 1 78 78 LYS HB3 H 1 1.84 0.005 . 1 . . . . . . . . 4174 1 591 . 1 1 78 78 LYS HD2 H 1 1.66 0.005 . 1 . . . . . . . . 4174 1 592 . 1 1 78 78 LYS HD3 H 1 1.66 0.005 . 1 . . . . . . . . 4174 1 593 . 1 1 78 78 LYS HE2 H 1 2.98 0.005 . 1 . . . . . . . . 4174 1 594 . 1 1 78 78 LYS HE3 H 1 2.98 0.005 . 1 . . . . . . . . 4174 1 595 . 1 1 78 78 LYS HG2 H 1 1.47 0.005 . 1 . . . . . . . . 4174 1 596 . 1 1 78 78 LYS HG3 H 1 1.47 0.005 . 1 . . . . . . . . 4174 1 597 . 1 1 78 78 LYS H H 1 7.67 0.005 . 1 . . . . . . . . 4174 1 598 . 1 1 78 78 LYS N N 15 120.1 0.05 . 1 . . . . . . . . 4174 1 599 . 1 1 79 79 ASP HA H 1 4.69 0.005 . 1 . . . . . . . . 4174 1 600 . 1 1 79 79 ASP HB2 H 1 2.78 0.005 . 2 . . . . . . . . 4174 1 601 . 1 1 79 79 ASP HB3 H 1 2.64 0.005 . 2 . . . . . . . . 4174 1 602 . 1 1 79 79 ASP H H 1 8.2 0.005 . 1 . . . . . . . . 4174 1 603 . 1 1 79 79 ASP N N 15 121.2 0.05 . 1 . . . . . . . . 4174 1 604 . 1 1 80 80 THR HA H 1 4.36 0.005 . 1 . . . . . . . . 4174 1 605 . 1 1 80 80 THR HB H 1 4.3 0.005 . 1 . . . . . . . . 4174 1 606 . 1 1 80 80 THR HG21 H 1 1.19 0.005 . 1 . . . . . . . . 4174 1 607 . 1 1 80 80 THR HG22 H 1 1.19 0.005 . 1 . . . . . . . . 4174 1 608 . 1 1 80 80 THR HG23 H 1 1.19 0.005 . 1 . . . . . . . . 4174 1 609 . 1 1 80 80 THR H H 1 7.95 0.005 . 1 . . . . . . . . 4174 1 610 . 1 1 80 80 THR N N 15 113.3 0.05 . 1 . . . . . . . . 4174 1 611 . 1 1 81 81 ASP HA H 1 4.39 0.005 . 1 . . . . . . . . 4174 1 612 . 1 1 81 81 ASP HB2 H 1 2.67 0.005 . 2 . . . . . . . . 4174 1 613 . 1 1 81 81 ASP HB3 H 1 2.57 0.005 . 2 . . . . . . . . 4174 1 614 . 1 1 81 81 ASP H H 1 8.03 0.005 . 1 . . . . . . . . 4174 1 615 . 1 1 81 81 ASP N N 15 128.0 0.05 . 1 . . . . . . . . 4174 1 stop_ save_