data_26755 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the intrinsically disordered NHE1 distal tail ; _BMRB_accession_number 26755 _BMRB_flat_file_name bmr26755.str _Entry_type original _Submission_date 2016-03-11 _Accession_date 2016-03-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hendus-Altenburger Ruth . . 2 Kragelund Birthe B. . 3 Pedersen Stine F. . 4 Norholm Ann-Beth . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 381 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-06 update BMRB 'update entry citation' 2016-03-16 original author 'original release' stop_ _Original_release_date 2016-03-16 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The human Na(+)/H(+) exchanger 1 is a membrane scaffold protein for extracellular signal-regulated kinase 2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27083547 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hendus-Altenburger Ruth . . 2 Pedraz-Cuesta Elena . . 3 Olesen Christina W. . 4 Papaleo Elena . . 5 Schnell Jeff J. . 6 Hopper Jonathan TS . 7 Robinson Carol V. . 8 Pedersen Stine F. . 9 Kragelund Birthe B. . stop_ _Journal_abbreviation 'BMC Biol.' _Journal_volume 14 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2016 _Details . loop_ _Keyword MAPK NHE1 NMR 'intrinsically disordered protein' phosphorylation scaffold 'shuffle complex' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; The intracellular distal tail of the Na+/H+ exchanger NHE1 is intrinsically disordered: implications for NHE1 trafficking ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21425832 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Norholm Ann-Beth . . 2 Hendus-Altenburger Ruth . . 3 Bjerre Gabriel . . 4 Kjaergaard Magnus . . 5 Pedersen Stine F. . 6 Kragelund Birthe B. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 50 _Journal_issue 17 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 3469 _Page_last 3480 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NHE1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NHE1, chain 1' $NHE1 'NHE1, chain 2' $NHE1 stop_ _System_molecular_weight 14755.3 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NHE1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NHE1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'membrane transporter' 'signalling scaffold' stop_ _Details IDP ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; MINNYLTVPAHKLDSPTMSR ARIGSDPLAYEPKEDLPVIT IDPASPQSPESVDLVNEELK GKVLGLSRDPAKVAEEDEDD DGGIMMRSKETSSPGTDDVF TPAPSDSPSSQRIQRCLSDP GPHPEPGEGEPFFPKGQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 680 ILE 3 681 ASN 4 682 ASN 5 683 TYR 6 684 LEU 7 685 THR 8 686 VAL 9 687 PRO 10 688 ALA 11 689 HIS 12 690 LYS 13 691 LEU 14 692 ASP 15 693 SER 16 694 PRO 17 695 THR 18 696 MET 19 697 SER 20 698 ARG 21 699 ALA 22 700 ARG 23 701 ILE 24 702 GLY 25 703 SER 26 704 ASP 27 705 PRO 28 706 LEU 29 707 ALA 30 708 TYR 31 709 GLU 32 710 PRO 33 711 LYS 34 712 GLU 35 713 ASP 36 714 LEU 37 715 PRO 38 716 VAL 39 717 ILE 40 718 THR 41 719 ILE 42 720 ASP 43 721 PRO 44 722 ALA 45 723 SER 46 724 PRO 47 725 GLN 48 726 SER 49 727 PRO 50 728 GLU 51 729 SER 52 730 VAL 53 731 ASP 54 732 LEU 55 733 VAL 56 734 ASN 57 735 GLU 58 736 GLU 59 737 LEU 60 738 LYS 61 739 GLY 62 740 LYS 63 741 VAL 64 742 LEU 65 743 GLY 66 744 LEU 67 745 SER 68 746 ARG 69 747 ASP 70 748 PRO 71 749 ALA 72 750 LYS 73 751 VAL 74 752 ALA 75 753 GLU 76 754 GLU 77 755 ASP 78 756 GLU 79 757 ASP 80 758 ASP 81 759 ASP 82 760 GLY 83 761 GLY 84 762 ILE 85 763 MET 86 764 MET 87 765 ARG 88 766 SER 89 767 LYS 90 768 GLU 91 769 THR 92 770 SER 93 771 SER 94 772 PRO 95 773 GLY 96 774 THR 97 775 ASP 98 776 ASP 99 777 VAL 100 778 PHE 101 779 THR 102 780 PRO 103 781 ALA 104 782 PRO 105 783 SER 106 784 ASP 107 785 SER 108 786 PRO 109 787 SER 110 788 SER 111 789 GLN 112 790 ARG 113 791 ILE 114 792 GLN 115 793 ARG 116 794 CYS 117 795 LEU 118 796 SER 119 797 ASP 120 798 PRO 121 799 GLY 122 800 PRO 123 801 HIS 124 802 PRO 125 803 GLU 126 804 PRO 127 805 GLY 128 806 GLU 129 807 GLY 130 808 GLU 131 809 PRO 132 810 PHE 133 811 PHE 134 812 PRO 135 813 LYS 136 814 GLY 137 815 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI P19634 'Na+/H+ Exchanger 1' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NHE1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $NHE1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' 'codon plus' pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NHE1cdt_WT _Saveframe_category sample _Sample_type solution _Details 'PBS buffer pH 7.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NHE1 . mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' DSS 0.5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' D2O 10 '% v/v' '[U-100% 2H]' 'potassium phosphate' 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NHE1cdt_WT save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NHE1cdt_WT save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NHE1cdt_WT save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NHE1cdt_WT save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $NHE1cdt_WT save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCACO' stop_ loop_ _Sample_label $NHE1cdt_WT stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NHE1, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 680 2 ILE C C 175.525 0.013 . 2 680 2 ILE CA C 61.183 0.021 . 3 680 2 ILE CB C 38.759 0.042 . 4 681 3 ASN H H 8.663 0.002 . 5 681 3 ASN C C 174.667 0.005 . 6 681 3 ASN CA C 52.929 0.156 . 7 681 3 ASN CB C 38.945 0.025 . 8 681 3 ASN N N 123.335 0.030 . 9 682 4 ASN H H 8.506 0.003 . 10 682 4 ASN C C 174.956 0.011 . 11 682 4 ASN CA C 53.161 0.021 . 12 682 4 ASN CB C 38.787 0.057 . 13 682 4 ASN N N 120.184 0.085 . 14 683 5 TYR H H 8.208 0.001 . 15 683 5 TYR C C 175.695 0.016 . 16 683 5 TYR CA C 58.048 0.015 . 17 683 5 TYR CB C 38.273 0.055 . 18 683 5 TYR N N 120.126 0.020 . 19 684 6 LEU H H 8.101 0.001 . 20 684 6 LEU C C 177.302 0.013 . 21 684 6 LEU CA C 55.114 0.015 . 22 684 6 LEU CB C 42.389 0.058 . 23 684 6 LEU N N 122.873 0.030 . 24 685 7 THR H H 8.144 0.003 . 25 685 7 THR C C 174.227 0.022 . 26 685 7 THR CA C 61.858 0.013 . 27 685 7 THR CB C 69.763 0.014 . 28 685 7 THR N N 115.838 0.248 . 29 686 8 VAL H H 8.258 0.002 . 30 686 8 VAL C C 174.175 0.000 . 31 686 8 VAL CA C 59.813 0.000 . 32 686 8 VAL CB C 32.738 0.000 . 33 686 8 VAL N N 124.986 0.202 . 34 687 9 PRO C C 176.658 0.002 . 35 687 9 PRO CA C 63.058 0.007 . 36 687 9 PRO CB C 32.185 0.036 . 37 688 10 ALA H H 8.505 0.001 . 38 688 10 ALA C C 177.746 0.014 . 39 688 10 ALA CA C 52.693 0.016 . 40 688 10 ALA CB C 19.135 0.007 . 41 688 10 ALA N N 124.371 0.042 . 42 689 11 HIS H H 8.278 0.010 . 43 689 11 HIS C C 175.205 0.019 . 44 689 11 HIS CA C 55.964 0.010 . 45 689 11 HIS CB C 30.694 0.055 . 46 689 11 HIS N N 118.489 0.173 . 47 690 12 LYS H H 8.316 0.006 . 48 690 12 LYS C C 176.364 0.011 . 49 690 12 LYS CA C 56.221 0.027 . 50 690 12 LYS CB C 32.987 0.013 . 51 690 12 LYS N N 123.358 0.033 . 52 691 13 LEU H H 8.456 0.004 . 53 691 13 LEU C C 177.093 0.019 . 54 691 13 LEU CA C 55.050 0.034 . 55 691 13 LEU CB C 42.309 0.044 . 56 691 13 LEU N N 123.894 0.030 . 57 692 14 ASP H H 8.423 0.001 . 58 692 14 ASP C C 175.917 0.020 . 59 692 14 ASP CA C 54.149 0.039 . 60 692 14 ASP CB C 41.077 0.014 . 61 692 14 ASP N N 121.379 0.044 . 62 693 15 SER H H 8.273 0.002 . 63 693 15 SER C C 173.076 0.000 . 64 693 15 SER CA C 56.439 0.000 . 65 693 15 SER CB C 63.281 0.000 . 66 693 15 SER N N 117.143 0.025 . 67 694 16 PRO C C 177.412 0.010 . 68 694 16 PRO CA C 63.596 0.008 . 69 694 16 PRO CB C 32.205 0.000 . 70 695 17 THR H H 8.273 0.001 . 71 695 17 THR C C 174.928 0.005 . 72 695 17 THR CA C 62.762 0.446 . 73 695 17 THR CB C 69.468 0.144 . 74 695 17 THR N N 114.057 0.024 . 75 696 18 MET H H 8.353 0.025 . 76 696 18 MET C C 176.364 0.007 . 77 696 18 MET CA C 55.818 0.368 . 78 696 18 MET CB C 32.785 0.024 . 79 696 18 MET N N 122.933 0.114 . 80 697 19 SER H H 8.429 0.011 . 81 697 19 SER C C 174.788 0.123 . 82 697 19 SER CA C 58.389 0.201 . 83 697 19 SER CB C 63.352 0.156 . 84 697 19 SER N N 117.492 0.139 . 85 698 20 ARG H H 8.447 0.005 . 86 698 20 ARG C C 176.098 0.009 . 87 698 20 ARG CA C 56.034 0.029 . 88 698 20 ARG CB C 30.772 0.079 . 89 698 20 ARG N N 123.414 0.089 . 90 699 21 ALA H H 8.331 0.002 . 91 699 21 ALA C C 177.670 0.018 . 92 699 21 ALA CA C 52.585 0.036 . 93 699 21 ALA CB C 19.154 0.017 . 94 699 21 ALA N N 125.024 0.021 . 95 700 22 ARG H H 8.393 0.001 . 96 700 22 ARG C C 176.425 0.012 . 97 700 22 ARG CA C 55.953 0.061 . 98 700 22 ARG CB C 30.773 0.018 . 99 700 22 ARG N N 120.898 0.032 . 100 701 23 ILE H H 8.379 0.002 . 101 701 23 ILE C C 176.949 0.003 . 102 701 23 ILE CA C 61.388 0.009 . 103 701 23 ILE CB C 38.623 0.033 . 104 701 23 ILE N N 123.229 0.032 . 105 702 24 GLY H H 8.654 0.002 . 106 702 24 GLY C C 174.029 0.016 . 107 702 24 GLY CA C 45.218 0.006 . 108 702 24 GLY N N 113.599 0.026 . 109 703 25 SER H H 8.236 0.002 . 110 703 25 SER C C 174.014 0.000 . 111 703 25 SER CA C 58.063 0.010 . 112 703 25 SER CB C 64.040 0.056 . 113 703 25 SER N N 115.279 0.213 . 114 704 26 ASP H H 8.461 0.002 . 115 704 26 ASP CA C 52.327 0.000 . 116 704 26 ASP CB C 41.070 0.000 . 117 704 26 ASP N N 123.659 0.026 . 118 705 27 PRO C C 177.281 0.007 . 119 705 27 PRO CA C 63.558 0.032 . 120 705 27 PRO CB C 32.214 0.054 . 121 706 28 LEU H H 8.399 0.001 . 122 706 28 LEU C C 177.347 0.000 . 123 706 28 LEU CA C 54.906 0.004 . 124 706 28 LEU CB C 41.671 0.049 . 125 706 28 LEU N N 120.664 0.013 . 126 707 29 ALA H H 7.974 0.001 . 127 707 29 ALA C C 177.042 0.013 . 128 707 29 ALA CA C 52.347 0.008 . 129 707 29 ALA CB C 19.283 0.024 . 130 707 29 ALA N N 123.931 0.028 . 131 708 30 TYR H H 8.099 0.001 . 132 708 30 TYR C C 175.143 0.003 . 133 708 30 TYR CA C 57.505 0.029 . 134 708 30 TYR CB C 38.953 0.008 . 135 708 30 TYR N N 119.689 0.021 . 136 709 31 GLU H H 8.217 0.001 . 137 709 31 GLU C C 173.592 0.000 . 138 709 31 GLU CA C 53.548 0.000 . 139 709 31 GLU CB C 30.266 0.000 . 140 709 31 GLU N N 125.523 0.027 . 141 712 34 GLU C C 175.925 0.030 . 142 712 34 GLU CA C 56.117 0.000 . 143 712 34 GLU CB C 30.618 0.000 . 144 713 35 ASP H H 8.551 0.002 . 145 713 35 ASP C C 175.739 0.014 . 146 713 35 ASP CA C 54.091 0.000 . 147 713 35 ASP CB C 41.054 0.000 . 148 713 35 ASP N N 122.609 0.273 . 149 714 36 LEU H H 8.264 0.003 . 150 714 36 LEU N N 124.119 0.029 . 151 715 37 PRO C C 176.667 0.003 . 152 715 37 PRO CA C 62.872 0.028 . 153 715 37 PRO CB C 32.034 0.037 . 154 716 38 VAL H H 8.424 0.001 . 155 716 38 VAL C C 176.318 0.006 . 156 716 38 VAL CA C 62.340 0.031 . 157 716 38 VAL CB C 32.716 0.045 . 158 716 38 VAL N N 121.917 0.191 . 159 717 39 ILE H H 8.469 0.002 . 160 717 39 ILE C C 176.270 0.002 . 161 717 39 ILE CA C 60.575 0.025 . 162 717 39 ILE CB C 38.654 0.025 . 163 717 39 ILE N N 126.802 0.019 . 164 718 40 THR H H 8.496 0.002 . 165 718 40 THR C C 174.027 0.011 . 166 718 40 THR CA C 61.719 0.015 . 167 718 40 THR CB C 69.860 0.042 . 168 718 40 THR N N 121.339 0.014 . 169 719 41 ILE H H 8.413 0.002 . 170 719 41 ILE C C 175.567 0.009 . 171 719 41 ILE CA C 60.497 0.042 . 172 719 41 ILE CB C 38.864 0.023 . 173 719 41 ILE N N 124.997 0.031 . 174 720 42 ASP H H 8.665 0.008 . 175 720 42 ASP C C 174.925 0.000 . 176 720 42 ASP CA C 52.041 0.000 . 177 720 42 ASP CB C 41.080 0.000 . 178 720 42 ASP N N 127.508 0.033 . 179 721 43 PRO C C 176.713 0.004 . 180 721 43 PRO CA C 63.433 0.003 . 181 721 43 PRO CB C 31.972 0.009 . 182 722 44 ALA H H 8.450 0.003 . 183 722 44 ALA C C 177.829 0.027 . 184 722 44 ALA CA C 52.255 0.031 . 185 722 44 ALA CB C 19.180 0.090 . 186 722 44 ALA N N 122.934 0.016 . 187 723 45 SER H H 8.179 0.001 . 188 723 45 SER C C 172.715 0.000 . 189 723 45 SER CA C 56.473 0.000 . 190 723 45 SER CB C 63.148 0.000 . 191 723 45 SER N N 116.590 0.030 . 192 724 46 PRO C C 176.982 0.000 . 193 724 46 PRO CA C 63.290 0.004 . 194 724 46 PRO CB C 32.068 0.040 . 195 725 47 GLN H H 8.594 0.001 . 196 725 47 GLN C C 175.923 0.019 . 197 725 47 GLN CA C 55.535 0.016 . 198 725 47 GLN CB C 29.714 0.038 . 199 725 47 GLN N N 120.978 0.025 . 200 726 48 SER H H 8.572 0.001 . 201 726 48 SER C C 172.922 0.000 . 202 726 48 SER CA C 56.490 0.000 . 203 726 48 SER CB C 63.206 0.000 . 204 726 48 SER N N 119.299 0.025 . 205 727 49 PRO C C 177.159 0.012 . 206 727 49 PRO CA C 63.513 0.002 . 207 727 49 PRO CB C 32.060 0.001 . 208 728 50 GLU H H 8.645 0.001 . 209 728 50 GLU C C 176.810 0.006 . 210 728 50 GLU CA C 56.921 0.071 . 211 728 50 GLU CB C 29.982 0.037 . 212 728 50 GLU N N 120.463 0.020 . 213 729 51 SER H H 8.384 0.001 . 214 729 51 SER C C 174.753 0.005 . 215 729 51 SER CA C 58.455 0.029 . 216 729 51 SER CB C 63.665 0.048 . 217 729 51 SER N N 117.237 0.024 . 218 730 52 VAL H H 8.207 0.001 . 219 730 52 VAL C C 175.819 0.089 . 220 730 52 VAL CA C 62.420 0.002 . 221 730 52 VAL CB C 32.796 0.022 . 222 730 52 VAL N N 122.019 0.017 . 223 731 53 ASP H H 8.422 0.005 . 224 731 53 ASP C C 176.326 0.003 . 225 731 53 ASP CA C 54.490 0.021 . 226 731 53 ASP CB C 41.044 0.025 . 227 731 53 ASP N N 123.668 0.140 . 228 732 54 LEU H H 8.250 0.001 . 229 732 54 LEU C C 177.837 0.009 . 230 732 54 LEU CA C 55.610 0.008 . 231 732 54 LEU CB C 42.262 0.104 . 232 732 54 LEU N N 123.088 0.025 . 233 733 55 VAL H H 8.186 0.001 . 234 733 55 VAL C C 176.380 0.005 . 235 733 55 VAL CA C 63.064 0.024 . 236 733 55 VAL CB C 32.490 0.037 . 237 733 55 VAL N N 121.416 0.022 . 238 734 56 ASN H H 8.462 0.003 . 239 734 56 ASN C C 175.986 0.011 . 240 734 56 ASN CA C 53.667 0.019 . 241 734 56 ASN CB C 38.757 0.030 . 242 734 56 ASN N N 122.118 0.194 . 243 735 57 GLU H H 8.569 0.003 . 244 735 57 GLU C C 177.349 0.021 . 245 735 57 GLU CA C 57.578 0.030 . 246 735 57 GLU CB C 30.118 0.069 . 247 735 57 GLU N N 122.365 0.027 . 248 736 58 GLU H H 8.447 0.002 . 249 736 58 GLU C C 177.359 0.010 . 250 736 58 GLU CA C 57.442 0.026 . 251 736 58 GLU CB C 29.836 0.046 . 252 736 58 GLU N N 121.197 0.034 . 253 737 59 LEU H H 8.130 0.002 . 254 737 59 LEU C C 177.998 0.005 . 255 737 59 LEU CA C 55.658 0.012 . 256 737 59 LEU CB C 41.986 0.028 . 257 737 59 LEU N N 121.785 0.033 . 258 738 60 LYS H H 8.148 0.006 . 259 738 60 LYS C C 177.502 0.017 . 260 738 60 LYS CA C 57.105 0.010 . 261 738 60 LYS CB C 32.854 0.133 . 262 738 60 LYS N N 121.234 0.151 . 263 739 61 GLY H H 8.373 0.004 . 264 739 61 GLY C C 174.244 0.014 . 265 739 61 GLY CA C 45.362 0.013 . 266 739 61 GLY N N 109.065 0.098 . 267 740 62 LYS H H 8.090 0.001 . 268 740 62 LYS C C 176.809 0.035 . 269 740 62 LYS CA C 56.460 0.027 . 270 740 62 LYS CB C 33.092 0.032 . 271 740 62 LYS N N 121.094 0.054 . 272 741 63 VAL H H 8.276 0.001 . 273 741 63 VAL C C 176.456 0.008 . 274 741 63 VAL CA C 62.626 0.018 . 275 741 63 VAL CB C 32.534 0.122 . 276 741 63 VAL N N 122.167 0.026 . 277 742 64 LEU H H 8.498 0.001 . 278 742 64 LEU C C 177.961 0.013 . 279 742 64 LEU CA C 55.295 0.035 . 280 742 64 LEU CB C 42.330 0.036 . 281 742 64 LEU N N 126.611 0.033 . 282 743 65 GLY H H 8.456 0.002 . 283 743 65 GLY C C 174.089 0.018 . 284 743 65 GLY CA C 45.274 0.014 . 285 743 65 GLY N N 109.574 0.026 . 286 744 66 LEU H H 8.181 0.001 . 287 744 66 LEU C C 177.672 0.014 . 288 744 66 LEU CA C 55.037 0.031 . 289 744 66 LEU CB C 42.508 0.054 . 290 744 66 LEU N N 121.633 0.018 . 291 745 67 SER H H 8.455 0.001 . 292 745 67 SER C C 174.355 0.012 . 293 745 67 SER CA C 58.396 0.090 . 294 745 67 SER CB C 63.647 0.004 . 295 745 67 SER N N 117.088 0.035 . 296 746 68 ARG H H 8.439 0.001 . 297 746 68 ARG C C 175.731 0.008 . 298 746 68 ARG CA C 55.629 0.033 . 299 746 68 ARG CB C 31.060 0.006 . 300 746 68 ARG N N 123.305 0.032 . 301 747 69 ASP H H 8.543 0.002 . 302 747 69 ASP CA C 52.218 0.000 . 303 747 69 ASP CB C 41.063 0.000 . 304 747 69 ASP N N 123.996 0.050 . 305 748 70 PRO C C 176.958 0.006 . 306 748 70 PRO CA C 63.445 0.064 . 307 748 70 PRO CB C 32.238 0.000 . 308 749 71 ALA H H 8.456 0.001 . 309 749 71 ALA C C 178.047 0.009 . 310 749 71 ALA CA C 52.576 0.060 . 311 749 71 ALA CB C 19.043 0.017 . 312 749 71 ALA N N 122.909 0.102 . 313 750 72 LYS H H 8.093 0.002 . 314 750 72 LYS C C 176.656 0.002 . 315 750 72 LYS CA C 56.006 0.049 . 316 750 72 LYS CB C 33.000 0.074 . 317 750 72 LYS N N 120.781 0.022 . 318 751 73 VAL H H 8.243 0.001 . 319 751 73 VAL C C 176.004 0.013 . 320 751 73 VAL CA C 62.366 0.127 . 321 751 73 VAL CB C 32.795 0.063 . 322 751 73 VAL N N 122.945 0.226 . 323 752 74 ALA H H 8.499 0.002 . 324 752 74 ALA C C 177.851 0.006 . 325 752 74 ALA CA C 52.557 0.026 . 326 752 74 ALA CB C 19.217 0.027 . 327 752 74 ALA N N 127.818 0.044 . 328 753 75 GLU H H 8.506 0.001 . 329 753 75 GLU C C 176.808 0.010 . 330 753 75 GLU CA C 56.671 0.144 . 331 753 75 GLU CB C 30.289 0.003 . 332 753 75 GLU N N 120.703 0.014 . 333 754 76 GLU H H 8.531 0.001 . 334 754 76 GLU C C 176.252 0.010 . 335 754 76 GLU CA C 56.560 0.046 . 336 754 76 GLU CB C 30.345 0.019 . 337 754 76 GLU N N 121.272 0.252 . 338 755 77 ASP H H 8.462 0.003 . 339 755 77 ASP C C 176.339 0.009 . 340 755 77 ASP CA C 54.330 0.006 . 341 755 77 ASP CB C 41.173 0.111 . 342 755 77 ASP N N 121.592 0.184 . 343 756 78 GLU H H 8.423 0.001 . 344 756 78 GLU C C 176.308 0.000 . 345 756 78 GLU CA C 56.318 0.200 . 346 756 78 GLU CB C 30.536 0.023 . 347 756 78 GLU N N 121.770 0.030 . 348 757 79 ASP H H 8.532 0.008 . 349 757 79 ASP C C 176.099 0.000 . 350 757 79 ASP CA C 54.322 0.017 . 351 757 79 ASP CB C 41.332 0.024 . 352 757 79 ASP N N 121.854 0.227 . 353 758 80 ASP H H 8.387 0.001 . 354 758 80 ASP C C 176.348 0.000 . 355 758 80 ASP CA C 54.349 0.011 . 356 758 80 ASP CB C 41.407 0.010 . 357 758 80 ASP N N 121.565 0.032 . 358 759 81 ASP H H 8.467 0.035 . 359 759 81 ASP C C 177.439 0.021 . 360 759 81 ASP CA C 54.406 0.022 . 361 759 81 ASP CB C 41.076 0.036 . 362 759 81 ASP N N 121.819 0.117 . 363 760 82 GLY H H 8.593 0.001 . 364 760 82 GLY C C 175.318 0.011 . 365 760 82 GLY CA C 45.846 0.009 . 366 760 82 GLY N N 109.607 0.031 . 367 761 83 GLY H H 8.427 0.002 . 368 761 83 GLY C C 174.714 0.013 . 369 761 83 GLY CA C 45.516 0.045 . 370 761 83 GLY N N 109.260 0.192 . 371 762 84 ILE H H 8.024 0.001 . 372 762 84 ILE C C 177.111 0.015 . 373 762 84 ILE CA C 62.236 0.017 . 374 762 84 ILE CB C 38.390 0.000 . 375 762 84 ILE N N 120.429 0.166 . 376 763 85 MET H H 8.614 0.001 . 377 763 85 MET C C 176.917 0.002 . 378 763 85 MET CA C 55.843 0.181 . 379 763 85 MET CB C 32.163 0.098 . 380 763 85 MET N N 123.136 0.027 . 381 764 86 MET H H 8.391 0.011 . 382 764 86 MET C C 176.713 0.001 . 383 764 86 MET CA C 55.811 0.210 . 384 764 86 MET CB C 32.361 0.039 . 385 764 86 MET N N 121.637 0.336 . 386 765 87 ARG H H 8.339 0.007 . 387 765 87 ARG C C 176.766 0.002 . 388 765 87 ARG CA C 56.416 0.057 . 389 765 87 ARG CB C 30.763 0.106 . 390 765 87 ARG N N 122.002 0.064 . 391 766 88 SER H H 8.417 0.021 . 392 766 88 SER C C 174.844 0.048 . 393 766 88 SER CA C 58.639 0.051 . 394 766 88 SER CB C 63.837 0.159 . 395 766 88 SER N N 117.288 0.434 . 396 767 89 LYS H H 8.423 0.002 . 397 767 89 LYS C C 176.838 0.012 . 398 767 89 LYS CA C 56.421 0.178 . 399 767 89 LYS CB C 33.047 0.139 . 400 767 89 LYS N N 123.348 0.102 . 401 768 90 GLU H H 8.497 0.029 . 402 768 90 GLU C C 176.820 0.013 . 403 768 90 GLU CA C 56.693 0.059 . 404 768 90 GLU CB C 30.163 0.052 . 405 768 90 GLU N N 122.094 0.302 . 406 769 91 THR H H 8.324 0.001 . 407 769 91 THR C C 174.446 0.062 . 408 769 91 THR CA C 61.624 0.192 . 409 769 91 THR CB C 69.855 0.035 . 410 769 91 THR N N 115.311 0.021 . 411 770 92 SER H H 8.442 0.021 . 412 770 92 SER C C 174.140 0.026 . 413 770 92 SER CA C 58.305 0.104 . 414 770 92 SER CB C 63.883 0.029 . 415 770 92 SER N N 118.637 0.150 . 416 771 93 SER H H 8.562 0.001 . 417 771 93 SER C C 172.649 0.000 . 418 771 93 SER CA C 56.419 0.000 . 419 771 93 SER CB C 63.156 0.000 . 420 771 93 SER N N 119.172 0.037 . 421 772 94 PRO C C 177.589 0.018 . 422 772 94 PRO CA C 63.576 0.012 . 423 772 94 PRO CB C 32.038 0.071 . 424 773 95 GLY H H 8.660 0.001 . 425 773 95 GLY C C 174.528 0.012 . 426 773 95 GLY CA C 45.250 0.021 . 427 773 95 GLY N N 109.893 0.025 . 428 774 96 THR H H 8.149 0.019 . 429 774 96 THR C C 174.567 0.016 . 430 774 96 THR CA C 61.879 0.066 . 431 774 96 THR CB C 69.799 0.043 . 432 774 96 THR N N 113.378 0.364 . 433 775 97 ASP H H 8.508 0.001 . 434 775 97 ASP C C 175.915 0.020 . 435 775 97 ASP CA C 54.399 0.025 . 436 775 97 ASP CB C 41.093 0.011 . 437 775 97 ASP N N 122.429 0.037 . 438 776 98 ASP H H 8.313 0.001 . 439 776 98 ASP C C 176.117 0.001 . 440 776 98 ASP CA C 54.421 0.028 . 441 776 98 ASP CB C 41.147 0.059 . 442 776 98 ASP N N 120.899 0.025 . 443 777 99 VAL H H 8.088 0.001 . 444 777 99 VAL C C 175.837 0.019 . 445 777 99 VAL CA C 62.113 0.149 . 446 777 99 VAL CB C 32.837 0.082 . 447 777 99 VAL N N 120.159 0.033 . 448 778 100 PHE H H 8.482 0.071 . 449 778 100 PHE C C 175.343 0.001 . 450 778 100 PHE CA C 57.661 0.016 . 451 778 100 PHE CB C 39.738 0.014 . 452 778 100 PHE N N 125.024 0.049 . 453 779 101 THR H H 8.190 0.001 . 454 779 101 THR C C 171.814 0.000 . 455 779 101 THR CA C 59.311 0.000 . 456 779 101 THR CB C 69.957 0.000 . 457 779 101 THR N N 121.700 0.018 . 458 780 102 PRO C C 176.173 0.000 . 459 780 102 PRO CA C 62.785 0.185 . 460 780 102 PRO CB C 32.287 0.073 . 461 781 103 ALA H H 8.590 0.003 . 462 781 103 ALA C C 175.873 0.000 . 463 781 103 ALA CA C 50.402 0.000 . 464 781 103 ALA CB C 17.862 0.000 . 465 781 103 ALA N N 126.365 0.281 . 466 782 104 PRO C C 177.213 0.013 . 467 782 104 PRO CA C 63.114 0.060 . 468 782 104 PRO CB C 32.112 0.007 . 469 783 105 SER H H 8.521 0.002 . 470 783 105 SER C C 174.379 0.016 . 471 783 105 SER CA C 58.421 0.055 . 472 783 105 SER CB C 63.813 0.044 . 473 783 105 SER N N 115.956 0.283 . 474 784 106 ASP H H 8.417 0.000 . 475 784 106 ASP C C 175.973 0.015 . 476 784 106 ASP CA C 54.114 0.013 . 477 784 106 ASP CB C 41.086 0.033 . 478 784 106 ASP N N 122.261 0.029 . 479 785 107 SER H H 8.305 0.001 . 480 785 107 SER C C 173.031 0.000 . 481 785 107 SER CA C 56.498 0.000 . 482 785 107 SER CB C 63.257 0.000 . 483 785 107 SER N N 117.130 0.018 . 484 786 108 PRO C C 177.558 0.013 . 485 786 108 PRO CA C 63.769 0.003 . 486 786 108 PRO CB C 32.170 0.012 . 487 787 109 SER H H 8.497 0.007 . 488 787 109 SER C C 175.209 0.044 . 489 787 109 SER CA C 58.908 0.006 . 490 787 109 SER CB C 63.392 0.011 . 491 787 109 SER N N 115.541 0.041 . 492 788 110 SER H H 8.337 0.002 . 493 788 110 SER C C 174.788 0.024 . 494 788 110 SER CA C 58.860 0.020 . 495 788 110 SER CB C 63.531 0.011 . 496 788 110 SER N N 117.957 0.097 . 497 789 111 GLN H H 8.323 0.006 . 498 789 111 GLN C C 176.020 0.020 . 499 789 111 GLN CA C 56.180 0.123 . 500 789 111 GLN CB C 29.239 0.085 . 501 789 111 GLN N N 121.838 0.061 . 502 790 112 ARG H H 8.299 0.037 . 503 790 112 ARG C C 176.409 0.013 . 504 790 112 ARG CA C 56.383 0.080 . 505 790 112 ARG CB C 30.644 0.038 . 506 790 112 ARG N N 122.419 0.055 . 507 791 113 ILE H H 8.278 0.001 . 508 791 113 ILE C C 176.367 0.007 . 509 791 113 ILE CA C 61.248 0.026 . 510 791 113 ILE CB C 38.564 0.024 . 511 791 113 ILE N N 122.777 0.030 . 512 792 114 GLN H H 8.571 0.001 . 513 792 114 GLN C C 175.894 0.014 . 514 792 114 GLN CA C 55.807 0.064 . 515 792 114 GLN CB C 29.492 0.013 . 516 792 114 GLN N N 125.216 0.035 . 517 793 115 ARG H H 8.532 0.003 . 518 793 115 ARG C C 176.133 0.010 . 519 793 115 ARG CA C 56.458 0.283 . 520 793 115 ARG CB C 30.626 0.321 . 521 793 115 ARG N N 123.508 0.016 . 522 794 116 CYS H H 8.581 0.024 . 523 794 116 CYS C C 175.038 0.002 . 524 794 116 CYS CA C 58.615 0.015 . 525 794 116 CYS CB C 27.933 0.085 . 526 794 116 CYS N N 121.207 0.052 . 527 795 117 LEU H H 8.568 0.002 . 528 795 117 LEU C C 177.447 0.024 . 529 795 117 LEU CA C 55.748 0.049 . 530 795 117 LEU CB C 42.159 0.047 . 531 795 117 LEU N N 125.344 0.035 . 532 796 118 SER H H 8.234 0.004 . 533 796 118 SER C C 173.826 0.047 . 534 796 118 SER CA C 58.291 0.045 . 535 796 118 SER CB C 63.610 0.087 . 536 796 118 SER N N 115.435 0.109 . 537 797 119 ASP H H 8.257 0.002 . 538 797 119 ASP C C 174.508 0.000 . 539 797 119 ASP CA C 52.379 0.000 . 540 797 119 ASP CB C 41.091 0.000 . 541 797 119 ASP N N 123.746 0.113 . 542 798 120 PRO C C 177.320 0.009 . 543 798 120 PRO CA C 63.554 0.070 . 544 798 120 PRO CB C 32.502 0.090 . 545 799 121 GLY H H 8.390 0.001 . 546 799 121 GLY C C 171.564 0.000 . 547 799 121 GLY CA C 44.414 0.000 . 548 799 121 GLY N N 109.316 0.043 . 549 800 122 PRO C C 176.817 0.000 . 550 800 122 PRO CA C 62.900 0.020 . 551 800 122 PRO CB C 32.064 0.046 . 552 801 123 HIS H H 8.590 0.004 . 553 801 123 HIS C C 172.830 0.000 . 554 801 123 HIS CA C 53.783 0.000 . 555 801 123 HIS CB C 29.689 0.000 . 556 801 123 HIS N N 120.614 0.050 . 557 804 126 PRO C C 177.613 0.024 . 558 804 126 PRO CA C 63.550 0.004 . 559 804 126 PRO CB C 32.054 0.024 . 560 805 127 GLY H H 8.629 0.001 . 561 805 127 GLY C C 174.193 0.021 . 562 805 127 GLY CA C 44.991 0.004 . 563 805 127 GLY N N 110.033 0.023 . 564 806 128 GLU H H 8.340 0.001 . 565 806 128 GLU C C 177.159 0.013 . 566 806 128 GLU CA C 56.746 0.027 . 567 806 128 GLU CB C 30.256 0.032 . 568 806 128 GLU N N 120.651 0.024 . 569 807 129 GLY H H 8.598 0.001 . 570 807 129 GLY C C 173.809 0.006 . 571 807 129 GLY CA C 44.932 0.013 . 572 807 129 GLY N N 110.579 0.038 . 573 808 130 GLU H H 8.237 0.001 . 574 808 130 GLU C C 174.707 0.000 . 575 808 130 GLU CA C 54.314 0.000 . 576 808 130 GLU CB C 29.636 0.000 . 577 808 130 GLU N N 121.749 0.027 . 578 809 131 PRO C C 176.113 0.000 . 579 809 131 PRO CA C 63.080 0.006 . 580 809 131 PRO CB C 31.991 0.009 . 581 810 132 PHE H H 8.314 0.001 . 582 810 132 PHE C C 174.773 0.001 . 583 810 132 PHE CA C 57.591 0.014 . 584 810 132 PHE CB C 39.823 0.021 . 585 810 132 PHE N N 120.731 0.026 . 586 811 133 PHE H H 8.130 0.002 . 587 811 133 PHE C C 173.090 0.000 . 588 811 133 PHE CA C 55.059 0.000 . 589 811 133 PHE CB C 39.591 0.000 . 590 811 133 PHE N N 124.383 0.028 . 591 812 134 PRO C C 176.796 0.000 . 592 812 134 PRO CA C 62.945 0.001 . 593 812 134 PRO CB C 32.079 0.041 . 594 813 135 LYS H H 8.550 0.003 . 595 813 135 LYS C C 177.362 0.017 . 596 813 135 LYS CA C 56.422 0.110 . 597 813 135 LYS CB C 33.141 0.014 . 598 813 135 LYS N N 121.946 0.058 . 599 814 136 GLY H H 8.551 0.002 . 600 814 136 GLY C C 173.296 0.002 . 601 814 136 GLY CA C 45.278 0.008 . 602 814 136 GLY N N 110.970 0.023 . 603 815 137 GLN H H 8.018 0.001 . 604 815 137 GLN C C 180.716 0.000 . 605 815 137 GLN CA C 57.191 0.000 . 606 815 137 GLN CB C 30.379 0.000 . 607 815 137 GLN N N 124.870 0.031 . stop_ save_