data_19815 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignment of Coiled Coil Domain of Myosin Binding Subunit of Myosin Light Chain Phosphatase ; _BMRB_accession_number 19815 _BMRB_flat_file_name bmr19815.str _Entry_type original _Submission_date 2014-02-24 _Accession_date 2014-02-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR Assignment' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 SHARMA ALOK K. . 2 RIGBY ALAN C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "13C chemical shifts" 206 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-11 update author 'update chemical shifts' 2015-01-29 update author 'update chemical shifts, entry assembly, etc.' 2014-05-28 update BMRB 'update entry citation' 2014-03-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Assignment and Secondary Structure of Coiled Coil Domain of C-terminal Myosin Binding Subunit of Myosin Phosphatase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24693955 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharma Alok K. . 2 Rigby Alan C. . stop_ _Journal_abbreviation 'Protein Pept. Lett.' _Journal_name_full 'Protein and peptide letters' _Journal_volume 21 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 639 _Page_last 645 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'COILED COIL DOMAIN OF Protein phosphatase 1 regulatory subunit 12A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SUBUNIT 12A, 1' $COILED_COIL_DOMAIN_OF_MLCP 'SUBUNIT 12A, 2' $COILED_COIL_DOMAIN_OF_MLCP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_COILED_COIL_DOMAIN_OF_MLCP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common COILED_COIL_DOMAIN_OF_MLCP _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; DFKKLYEQILAENEKLKAQL HDTNMELTDLKLQLEKATQR QERFADRSLL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 931 ASP 2 932 PHE 3 933 LYS 4 934 LYS 5 935 LEU 6 936 TYR 7 937 GLU 8 938 GLN 9 939 ILE 10 940 LEU 11 941 ALA 12 942 GLU 13 943 ASN 14 944 GLU 15 945 LYS 16 946 LEU 17 947 LYS 18 948 ALA 19 949 GLN 20 950 LEU 21 951 HIS 22 952 ASP 23 953 THR 24 954 ASN 25 955 MET 26 956 GLU 27 957 LEU 28 958 THR 29 959 ASP 30 960 LEU 31 961 LYS 32 962 LEU 33 963 GLN 34 964 LEU 35 965 GLU 36 966 LYS 37 967 ALA 38 968 THR 39 969 GLN 40 970 ARG 41 971 GLN 42 972 GLU 43 973 ARG 44 974 PHE 45 975 ALA 46 976 ASP 47 977 ARG 48 978 SER 49 979 LEU 50 980 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MXR "Solution Structure Of Coiled Coil Domain Of Myosin Binding Subunit Of Myosin Light Chain Phosphatase" 100.00 56 100.00 100.00 5.23e-25 DBJ BAA07201 "133kDa myosin-binding subunit of smooth muscle myosin phosphatase (M133) [Gallus gallus]" 100.00 1004 98.00 98.00 1.03e-22 DBJ BAA07202 "130 kDa myosin-binding subunit of smooth muscle myosin phophatase (M130) [Gallus gallus]" 100.00 963 98.00 98.00 1.22e-22 DBJ BAA22378 "myosin phosphatase target subunit 1 [Homo sapiens]" 100.00 1030 100.00 100.00 3.08e-23 DBJ BAB23563 "unnamed protein product [Mus musculus]" 100.00 1004 98.00 98.00 2.20e-22 DBJ BAC28990 "unnamed protein product [Mus musculus]" 100.00 599 98.00 98.00 2.10e-23 EMBL CAH91185 "hypothetical protein [Pongo abelii]" 100.00 604 98.00 98.00 2.16e-23 GB AAB32730 "PP1M M110 subunit, partial [Gallus gallus]" 100.00 324 98.00 98.00 5.36e-24 GB AAB32731 "PP1M M110 [Rattus sp.]" 100.00 976 100.00 100.00 4.55e-23 GB AAI11753 "PPP1R12A protein [Homo sapiens]" 100.00 1030 100.00 100.00 3.08e-23 GB AAI25382 "Ppp1r12a protein [Mus musculus]" 100.00 1029 98.00 98.00 2.54e-22 GB AAI37631 "Ppp1r12a protein [Mus musculus]" 100.00 1029 98.00 98.00 2.54e-22 REF NP_001137357 "protein phosphatase 1 regulatory subunit 12A isoform a [Homo sapiens]" 100.00 1030 100.00 100.00 3.08e-23 REF NP_001137358 "protein phosphatase 1 regulatory subunit 12A isoform b [Homo sapiens]" 100.00 943 100.00 100.00 2.42e-23 REF NP_001231921 "protein phosphatase 1 regulatory subunit 12A isoform d [Homo sapiens]" 100.00 974 100.00 100.00 4.37e-23 REF NP_001253022 "protein phosphatase 1 regulatory subunit 12A [Macaca mulatta]" 100.00 1029 100.00 100.00 3.39e-23 REF NP_002471 "protein phosphatase 1 regulatory subunit 12A isoform a [Homo sapiens]" 100.00 1030 100.00 100.00 3.08e-23 SP O14974 "RecName: Full=Protein phosphatase 1 regulatory subunit 12A; AltName: Full=Myosin phosphatase-targeting subunit 1; Short=Myosin " 100.00 1030 100.00 100.00 3.08e-23 SP Q10728 "RecName: Full=Protein phosphatase 1 regulatory subunit 12A; AltName: Full=MBSP; AltName: Full=Myosin phosphatase-targeting subu" 100.00 1032 100.00 100.00 3.78e-23 SP Q90623 "RecName: Full=Protein phosphatase 1 regulatory subunit 12A; AltName: Full=130 kDa myosin-binding subunit of smooth muscle myosi" 100.00 1004 98.00 98.00 1.03e-22 SP Q9DBR7 "RecName: Full=Protein phosphatase 1 regulatory subunit 12A; AltName: Full=Myosin phosphatase-targeting subunit 1; Short=Myosin " 100.00 1029 98.00 98.00 2.54e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $COILED_COIL_DOMAIN_OF_MLCP 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 _Vector_type _Vector_name $COILED_COIL_DOMAIN_OF_MLCP 'recombinant technology' . Escherichia coli . Plasmid PET28A(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $COILED_COIL_DOMAIN_OF_MLCP 1.0 mM '[U-13C; U-15N]' H2O 92 % 'natural abundance' D2O 8 % '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 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 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' 0.01 . M pH 7.0 . pH pressure 1 . atm temperature 303 . 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' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SUBUNIT 12A, 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 1 931 1 ASP H H 8.070 0.000 . 2 931 1 ASP HA H 4.570 0.000 . 3 931 1 ASP HB2 H 2.476 0.000 . 4 931 1 ASP HB3 H 2.719 0.000 . 5 931 1 ASP C C 176.310 0.000 . 6 931 1 ASP CA C 53.790 0.000 . 7 931 1 ASP CB C 40.810 0.000 . 8 931 1 ASP N N 122.650 0.000 . 9 932 2 PHE H H 8.143 0.029 . 10 932 2 PHE HA H 3.976 0.008 . 11 932 2 PHE HB2 H 2.855 0.015 . 12 932 2 PHE HB3 H 3.021 0.006 . 13 932 2 PHE HD1 H 7.077 0.000 . 14 932 2 PHE HD2 H 7.077 0.000 . 15 932 2 PHE HE1 H 7.302 0.000 . 16 932 2 PHE HE2 H 7.302 0.000 . 17 932 2 PHE C C 176.250 0.000 . 18 932 2 PHE CA C 62.630 0.000 . 19 932 2 PHE CB C 38.660 0.000 . 20 932 2 PHE CD1 C 131.860 0.000 . 21 932 2 PHE CE1 C 131.720 0.000 . 22 932 2 PHE N N 119.946 0.185 . 23 933 3 LYS H H 8.081 0.025 . 24 933 3 LYS HA H 3.469 0.010 . 25 933 3 LYS HB2 H 1.071 0.011 . 26 933 3 LYS HB3 H 1.674 0.006 . 27 933 3 LYS HG2 H 0.348 0.000 . 28 933 3 LYS HG3 H 0.348 0.000 . 29 933 3 LYS HD2 H 0.898 0.010 . 30 933 3 LYS HD3 H 1.323 0.011 . 31 933 3 LYS HE2 H 2.869 0.022 . 32 933 3 LYS HE3 H 2.756 0.017 . 33 933 3 LYS C C 177.260 0.000 . 34 933 3 LYS CA C 61.050 0.000 . 35 933 3 LYS CB C 32.520 0.000 . 36 933 3 LYS CG C 24.390 0.000 . 37 933 3 LYS CD C 29.420 0.000 . 38 933 3 LYS CE C 41.520 0.000 . 39 933 3 LYS N N 121.572 0.271 . 40 934 4 LYS H H 7.331 0.050 . 41 934 4 LYS HA H 4.015 0.012 . 42 934 4 LYS HB2 H 1.723 0.013 . 43 934 4 LYS HB3 H 1.723 0.013 . 44 934 4 LYS HG2 H 1.440 0.000 . 45 934 4 LYS HG3 H 1.318 0.010 . 46 934 4 LYS HD2 H 1.661 0.002 . 47 934 4 LYS HD3 H 1.661 0.002 . 48 934 4 LYS HE2 H 2.899 0.021 . 49 934 4 LYS HE3 H 2.899 0.021 . 50 934 4 LYS C C 179.800 0.000 . 51 934 4 LYS CA C 59.390 0.000 . 52 934 4 LYS CB C 32.300 0.000 . 53 934 4 LYS CG C 24.660 0.000 . 54 934 4 LYS CD C 28.950 0.000 . 55 934 4 LYS CE C 41.860 0.000 . 56 934 4 LYS N N 118.264 0.106 . 57 935 5 LEU H H 7.696 0.022 . 58 935 5 LEU HA H 4.004 0.000 . 59 935 5 LEU HB2 H 1.303 0.000 . 60 935 5 LEU HB3 H 1.303 0.000 . 61 935 5 LEU HG H 1.447 0.000 . 62 935 5 LEU HD1 H 0.324 0.000 . 63 935 5 LEU HD2 H 0.689 0.000 . 64 935 5 LEU C C 179.280 0.000 . 65 935 5 LEU CA C 57.900 0.000 . 66 935 5 LEU CB C 41.720 0.000 . 67 935 5 LEU CG C 26.380 0.000 . 68 935 5 LEU CD1 C 22.360 0.000 . 69 935 5 LEU CD2 C 24.780 0.000 . 70 935 5 LEU N N 119.092 0.204 . 71 936 6 TYR H H 8.627 0.037 . 72 936 6 TYR HA H 4.476 0.010 . 73 936 6 TYR HB2 H 3.479 0.013 . 74 936 6 TYR HB3 H 3.479 0.013 . 75 936 6 TYR HD1 H 7.082 0.000 . 76 936 6 TYR HD2 H 7.082 0.000 . 77 936 6 TYR HE1 H 6.890 0.000 . 78 936 6 TYR HE2 H 6.890 0.000 . 79 936 6 TYR C C 175.360 0.000 . 80 936 6 TYR CA C 61.560 0.000 . 81 936 6 TYR CB C 38.710 0.000 . 82 936 6 TYR CD1 C 133.380 0.000 . 83 936 6 TYR CD2 C 131.860 0.000 . 84 936 6 TYR CE1 C 118.560 0.000 . 85 936 6 TYR N N 119.920 0.193 . 86 937 7 GLU H H 8.238 0.033 . 87 937 7 GLU HA H 3.546 0.018 . 88 937 7 GLU HB2 H 1.948 0.010 . 89 937 7 GLU HB3 H 2.677 0.011 . 90 937 7 GLU HG2 H 2.213 0.024 . 91 937 7 GLU HG3 H 2.213 0.024 . 92 937 7 GLU C C 180.400 0.000 . 93 937 7 GLU CA C 60.010 0.000 . 94 937 7 GLU CB C 29.300 0.000 . 95 937 7 GLU CG C 36.850 0.000 . 96 937 7 GLU N N 117.746 0.228 . 97 938 8 GLN H H 8.120 0.037 . 98 938 8 GLN HA H 4.120 0.011 . 99 938 8 GLN HB2 H 2.222 0.008 . 100 938 8 GLN HB3 H 2.222 0.008 . 101 938 8 GLN HG2 H 2.303 0.000 . 102 938 8 GLN HG3 H 2.572 0.000 . 103 938 8 GLN HE21 H 6.700 0.058 . 104 938 8 GLN HE22 H 7.454 0.058 . 105 938 8 GLN C C 179.180 0.000 . 106 938 8 GLN CA C 59.700 0.000 . 107 938 8 GLN CB C 28.990 0.000 . 108 938 8 GLN CG C 33.870 0.000 . 109 938 8 GLN N N 119.098 0.087 . 110 938 8 GLN NE2 N 110.664 0.016 . 111 939 9 ILE H H 8.437 0.030 . 112 939 9 ILE HA H 4.090 0.000 . 113 939 9 ILE HB H 2.093 0.005 . 114 939 9 ILE HG12 H 1.544 0.011 . 115 939 9 ILE HG13 H 1.623 0.022 . 116 939 9 ILE HG2 H 1.119 0.000 . 117 939 9 ILE HD1 H 0.872 0.000 . 118 939 9 ILE C C 177.940 0.000 . 119 939 9 ILE CA C 63.360 0.000 . 120 939 9 ILE CB C 37.030 0.000 . 121 939 9 ILE CG1 C 28.780 0.000 . 122 939 9 ILE CG2 C 19.170 0.000 . 123 939 9 ILE CD1 C 12.860 0.000 . 124 939 9 ILE N N 121.204 0.152 . 125 940 10 LEU H H 8.619 0.031 . 126 940 10 LEU HA H 3.918 0.010 . 127 940 10 LEU HB2 H 1.522 0.011 . 128 940 10 LEU HB3 H 1.250 0.013 . 129 940 10 LEU HG H 1.420 0.011 . 130 940 10 LEU HD1 H 0.796 0.008 . 131 940 10 LEU HD2 H 0.796 0.008 . 132 940 10 LEU C C 179.370 0.000 . 133 940 10 LEU CA C 58.580 0.000 . 134 940 10 LEU CB C 42.310 0.000 . 135 940 10 LEU CG C 26.110 0.000 . 136 940 10 LEU CD1 C 24.190 0.000 . 137 940 10 LEU CD2 C 24.190 0.000 . 138 940 10 LEU N N 125.303 0.116 . 139 941 11 ALA H H 7.314 0.039 . 140 941 11 ALA HA H 4.174 0.015 . 141 941 11 ALA HB H 1.507 0.010 . 142 941 11 ALA C C 181.900 0.000 . 143 941 11 ALA CA C 55.370 0.000 . 144 941 11 ALA CB C 17.830 0.000 . 145 941 11 ALA N N 120.124 0.161 . 146 942 12 GLU H H 7.704 0.024 . 147 942 12 GLU HA H 4.069 0.005 . 148 942 12 GLU HB2 H 2.192 0.000 . 149 942 12 GLU HB3 H 2.192 0.000 . 150 942 12 GLU HG2 H 2.368 0.000 . 151 942 12 GLU HG3 H 2.368 0.000 . 152 942 12 GLU C C 178.230 0.000 . 153 942 12 GLU CA C 59.580 0.000 . 154 942 12 GLU CB C 29.740 0.000 . 155 942 12 GLU CG C 36.200 0.000 . 156 942 12 GLU N N 119.987 0.278 . 157 943 13 ASN H H 8.822 0.050 . 158 943 13 ASN HA H 4.320 0.009 . 159 943 13 ASN HB2 H 2.865 0.010 . 160 943 13 ASN HB3 H 3.196 0.012 . 161 943 13 ASN HD21 H 6.878 0.055 . 162 943 13 ASN HD22 H 7.575 0.057 . 163 943 13 ASN C C 177.010 0.000 . 164 943 13 ASN CA C 57.610 0.000 . 165 943 13 ASN CB C 39.220 0.000 . 166 943 13 ASN N N 120.781 0.256 . 167 944 14 GLU H H 8.017 0.033 . 168 944 14 GLU HA H 3.958 0.013 . 169 944 14 GLU HB2 H 2.145 0.018 . 170 944 14 GLU HB3 H 2.145 0.018 . 171 944 14 GLU HG2 H 2.320 0.010 . 172 944 14 GLU HG3 H 2.433 0.012 . 173 944 14 GLU C C 179.920 0.000 . 174 944 14 GLU CA C 59.930 0.000 . 175 944 14 GLU CB C 29.650 0.000 . 176 944 14 GLU CG C 36.230 0.000 . 177 944 14 GLU N N 118.400 0.191 . 178 945 15 LYS H H 7.576 0.042 . 179 945 15 LYS HA H 4.150 0.010 . 180 945 15 LYS HB2 H 2.006 0.011 . 181 945 15 LYS HB3 H 2.006 0.011 . 182 945 15 LYS HG2 H 1.429 0.009 . 183 945 15 LYS HG3 H 1.429 0.009 . 184 945 15 LYS HD2 H 1.689 0.000 . 185 945 15 LYS HD3 H 1.689 0.000 . 186 945 15 LYS HE2 H 2.929 0.018 . 187 945 15 LYS HE3 H 2.929 0.018 . 188 945 15 LYS C C 179.840 0.000 . 189 945 15 LYS CA C 59.830 0.000 . 190 945 15 LYS CB C 32.260 0.000 . 191 945 15 LYS CG C 24.950 0.000 . 192 945 15 LYS CD C 29.080 0.000 . 193 945 15 LYS CE C 42.030 0.000 . 194 945 15 LYS N N 120.946 0.237 . 195 946 16 LEU H H 8.629 0.029 . 196 946 16 LEU HA H 4.118 0.008 . 197 946 16 LEU HB2 H 1.234 0.011 . 198 946 16 LEU HB3 H 1.234 0.011 . 199 946 16 LEU HG H 1.876 0.010 . 200 946 16 LEU HD1 H 0.853 0.004 . 201 946 16 LEU HD2 H 0.942 0.003 . 202 946 16 LEU C C 179.510 0.000 . 203 946 16 LEU CA C 57.980 0.000 . 204 946 16 LEU CB C 43.280 0.000 . 205 946 16 LEU CG C 27.020 0.000 . 206 946 16 LEU CD1 C 23.260 0.000 . 207 946 16 LEU CD2 C 23.260 0.000 . 208 946 16 LEU N N 121.256 0.172 . 209 947 17 LYS H H 8.428 0.024 . 210 947 17 LYS HA H 3.861 0.010 . 211 947 17 LYS HB2 H 1.718 0.012 . 212 947 17 LYS HB3 H 1.858 0.010 . 213 947 17 LYS HG2 H 1.369 0.012 . 214 947 17 LYS HG3 H 1.369 0.012 . 215 947 17 LYS HD2 H 1.604 0.018 . 216 947 17 LYS HD3 H 1.604 0.018 . 217 947 17 LYS HE2 H 2.888 0.010 . 218 947 17 LYS HE3 H 3.213 0.002 . 219 947 17 LYS C C 180.010 0.000 . 220 947 17 LYS CA C 61.400 0.000 . 221 947 17 LYS CB C 32.600 0.000 . 222 947 17 LYS CG C 26.950 0.000 . 223 947 17 LYS CD C 29.580 0.000 . 224 947 17 LYS CE C 42.296 0.000 . 225 947 17 LYS N N 118.260 0.113 . 226 948 18 ALA H H 7.722 0.028 . 227 948 18 ALA HA H 4.253 0.011 . 228 948 18 ALA HB H 1.586 0.010 . 229 948 18 ALA C C 179.910 0.000 . 230 948 18 ALA CA C 55.500 0.000 . 231 948 18 ALA CB C 18.100 0.000 . 232 948 18 ALA N N 123.373 0.251 . 233 949 19 GLN H H 8.336 0.027 . 234 949 19 GLN HA H 4.210 0.009 . 235 949 19 GLN HB2 H 2.127 0.009 . 236 949 19 GLN HB3 H 2.127 0.009 . 237 949 19 GLN HG2 H 2.326 0.019 . 238 949 19 GLN HG3 H 2.612 0.010 . 239 949 19 GLN HE21 H 7.318 0.080 . 240 949 19 GLN HE22 H 6.660 0.058 . 241 949 19 GLN C C 180.480 0.000 . 242 949 19 GLN CA C 59.580 0.000 . 243 949 19 GLN CB C 28.970 0.000 . 244 949 19 GLN CG C 34.310 0.000 . 245 949 19 GLN N N 119.041 1.225 . 246 950 20 LEU H H 8.949 0.022 . 247 950 20 LEU HA H 3.999 0.012 . 248 950 20 LEU HB2 H 1.849 0.008 . 249 950 20 LEU HB3 H 1.849 0.008 . 250 950 20 LEU HG H 1.635 0.014 . 251 950 20 LEU HD1 H 0.876 0.014 . 252 950 20 LEU HD2 H 0.876 0.014 . 253 950 20 LEU C C 178.110 0.000 . 254 950 20 LEU CA C 58.850 0.000 . 255 950 20 LEU CB C 42.160 0.000 . 256 950 20 LEU CG C 27.120 0.000 . 257 950 20 LEU CD1 C 23.890 0.000 . 258 950 20 LEU CD2 C 25.430 0.000 . 259 950 20 LEU N N 123.277 0.084 . 260 951 21 HIS H H 8.142 0.022 . 261 951 21 HIS HA H 4.319 0.013 . 262 951 21 HIS HB2 H 3.309 0.007 . 263 951 21 HIS HB3 H 3.502 0.007 . 264 951 21 HIS HE1 H 7.849 0.015 . 265 951 21 HIS CA C 60.300 0.000 . 266 951 21 HIS CB C 29.200 0.017 . 267 951 21 HIS CE1 C 138.397 0.000 . 268 951 21 HIS N N 119.509 0.326 . 269 952 22 ASP H H 8.413 0.036 . 270 952 22 ASP HA H 4.317 0.012 . 271 952 22 ASP HB2 H 2.814 0.008 . 272 952 22 ASP HB3 H 2.814 0.008 . 273 952 22 ASP C C 179.880 0.000 . 274 952 22 ASP CA C 58.090 0.000 . 275 952 22 ASP CB C 40.190 0.000 . 276 952 22 ASP N N 120.311 0.277 . 277 953 23 THR H H 8.642 0.014 . 278 953 23 THR HA H 4.091 0.008 . 279 953 23 THR HG2 H 1.224 0.011 . 280 953 23 THR C C 175.500 0.000 . 281 953 23 THR CA C 67.220 0.000 . 282 953 23 THR CB C 68.990 0.000 . 283 953 23 THR CG2 C 21.730 0.000 . 284 953 23 THR N N 118.205 0.102 . 285 954 24 ASN H H 8.536 0.034 . 286 954 24 ASN HA H 4.465 0.009 . 287 954 24 ASN HB2 H 2.662 0.010 . 288 954 24 ASN HB3 H 2.923 0.010 . 289 954 24 ASN HD21 H 7.345 0.060 . 290 954 24 ASN HD22 H 6.745 0.052 . 291 954 24 ASN C C 178.620 0.000 . 292 954 24 ASN CA C 57.300 0.000 . 293 954 24 ASN CB C 38.790 0.034 . 294 954 24 ASN N N 120.653 0.166 . 295 954 24 ASN ND2 N 120.654 0.002 . 296 955 25 MET H H 8.021 0.034 . 297 955 25 MET HA H 4.197 0.011 . 298 955 25 MET HB2 H 2.148 0.017 . 299 955 25 MET HB3 H 2.148 0.017 . 300 955 25 MET HG2 H 2.298 0.011 . 301 955 25 MET HG3 H 2.514 0.011 . 302 955 25 MET C C 178.620 0.000 . 303 955 25 MET CA C 59.150 0.000 . 304 955 25 MET CB C 32.530 0.000 . 305 955 25 MET CG C 31.780 0.000 . 306 955 25 MET N N 120.620 0.272 . 307 956 26 GLU H H 7.707 0.025 . 308 956 26 GLU HA H 4.091 0.013 . 309 956 26 GLU HB2 H 2.151 0.011 . 310 956 26 GLU HB3 H 2.151 0.011 . 311 956 26 GLU HG2 H 2.431 0.000 . 312 956 26 GLU HG3 H 2.431 0.000 . 313 956 26 GLU C C 178.830 0.000 . 314 956 26 GLU CA C 59.720 0.000 . 315 956 26 GLU CB C 29.540 0.000 . 316 956 26 GLU CG C 36.140 0.000 . 317 956 26 GLU N N 121.890 0.228 . 318 957 27 LEU H H 8.453 0.032 . 319 957 27 LEU HA H 3.937 0.010 . 320 957 27 LEU HB2 H 1.631 0.001 . 321 957 27 LEU HB3 H 1.945 0.010 . 322 957 27 LEU HG H 1.446 0.000 . 323 957 27 LEU HD1 H 0.924 0.014 . 324 957 27 LEU HD2 H 0.924 0.014 . 325 957 27 LEU C C 178.060 0.000 . 326 957 27 LEU CA C 59.190 0.000 . 327 957 27 LEU CB C 42.720 0.000 . 328 957 27 LEU CG C 26.870 0.000 . 329 957 27 LEU CD1 C 25.190 0.000 . 330 957 27 LEU CD2 C 25.190 0.000 . 331 957 27 LEU N N 120.393 0.232 . 332 958 28 THR H H 8.172 0.018 . 333 958 28 THR HA H 3.752 0.009 . 334 958 28 THR HB H 4.304 0.000 . 335 958 28 THR HG2 H 1.248 0.013 . 336 958 28 THR C C 175.710 0.000 . 337 958 28 THR CA C 67.460 0.000 . 338 958 28 THR CB C 69.390 0.000 . 339 958 28 THR CG2 C 21.320 0.000 . 340 958 28 THR N N 115.401 0.182 . 341 959 29 ASP H H 7.691 0.000 . 342 959 29 ASP HA H 4.455 0.000 . 343 959 29 ASP HB2 H 2.753 0.000 . 344 959 29 ASP HB3 H 2.753 0.000 . 345 959 29 ASP C C 178.850 0.000 . 346 959 29 ASP CA C 58.140 0.000 . 347 959 29 ASP CB C 41.660 0.000 . 348 959 29 ASP N N 121.541 0.000 . 349 960 30 LEU H H 8.470 0.009 . 350 960 30 LEU HA H 4.032 0.000 . 351 960 30 LEU HB2 H 1.945 0.000 . 352 960 30 LEU HB3 H 1.490 0.000 . 353 960 30 LEU HG H 1.825 0.000 . 354 960 30 LEU HD1 H 0.884 0.000 . 355 960 30 LEU HD2 H 0.884 0.000 . 356 960 30 LEU C C 179.510 0.000 . 357 960 30 LEU CA C 57.870 0.000 . 358 960 30 LEU CB C 42.020 0.000 . 359 960 30 LEU CG C 26.550 0.000 . 360 960 30 LEU CD1 C 24.450 0.000 . 361 960 30 LEU CD2 C 24.450 0.000 . 362 960 30 LEU N N 121.160 0.016 . 363 961 31 LYS H H 8.450 0.019 . 364 961 31 LYS HA H 3.875 0.009 . 365 961 31 LYS HB2 H 1.929 0.003 . 366 961 31 LYS HB3 H 1.929 0.003 . 367 961 31 LYS HG2 H 1.374 0.009 . 368 961 31 LYS HG3 H 1.374 0.009 . 369 961 31 LYS HD2 H 1.670 0.005 . 370 961 31 LYS HD3 H 1.670 0.005 . 371 961 31 LYS C C 180.220 0.000 . 372 961 31 LYS CA C 61.410 0.000 . 373 961 31 LYS CB C 32.570 0.000 . 374 961 31 LYS CG C 27.180 0.000 . 375 961 31 LYS CD C 29.700 0.000 . 376 961 31 LYS N N 118.962 0.244 . 377 962 32 LEU H H 7.685 0.027 . 378 962 32 LEU HA H 4.180 0.014 . 379 962 32 LEU HB2 H 1.935 0.013 . 380 962 32 LEU HB3 H 1.935 0.013 . 381 962 32 LEU HG H 1.728 0.019 . 382 962 32 LEU HD1 H 0.909 0.014 . 383 962 32 LEU HD2 H 0.909 0.014 . 384 962 32 LEU C C 180.240 0.000 . 385 962 32 LEU CA C 58.170 0.000 . 386 962 32 LEU CB C 41.690 0.000 . 387 962 32 LEU CG C 26.670 0.000 . 388 962 32 LEU CD1 C 24.380 0.000 . 389 962 32 LEU CD2 C 24.380 0.000 . 390 962 32 LEU N N 120.508 0.211 . 391 963 33 GLN H H 8.181 0.036 . 392 963 33 GLN HA H 3.987 0.004 . 393 963 33 GLN HB2 H 2.192 0.021 . 394 963 33 GLN HB3 H 2.192 0.021 . 395 963 33 GLN HG2 H 2.598 0.011 . 396 963 33 GLN HG3 H 2.351 0.013 . 397 963 33 GLN HE21 H 7.376 0.035 . 398 963 33 GLN HE22 H 6.717 0.039 . 399 963 33 GLN C C 179.840 0.000 . 400 963 33 GLN CA C 59.480 0.000 . 401 963 33 GLN CB C 29.180 0.000 . 402 963 33 GLN CG C 34.130 0.000 . 403 963 33 GLN N N 119.401 0.262 . 404 963 33 GLN NE2 N 112.166 0.105 . 405 964 34 LEU H H 8.603 0.040 . 406 964 34 LEU HA H 4.009 0.013 . 407 964 34 LEU HB2 H 1.883 0.008 . 408 964 34 LEU HB3 H 1.883 0.008 . 409 964 34 LEU HG H 1.535 0.021 . 410 964 34 LEU HD1 H 0.849 0.006 . 411 964 34 LEU HD2 H 0.849 0.006 . 412 964 34 LEU C C 179.130 0.000 . 413 964 34 LEU CA C 57.980 0.000 . 414 964 34 LEU CB C 42.250 0.000 . 415 964 34 LEU CG C 27.090 0.000 . 416 964 34 LEU CD1 C 24.120 0.000 . 417 964 34 LEU CD2 C 25.580 0.000 . 418 964 34 LEU N N 121.581 0.160 . 419 965 35 GLU H H 7.989 0.049 . 420 965 35 GLU HA H 3.981 0.008 . 421 965 35 GLU HB2 H 2.371 0.000 . 422 965 35 GLU HB3 H 2.371 0.000 . 423 965 35 GLU HG2 H 2.166 0.000 . 424 965 35 GLU HG3 H 2.166 0.000 . 425 965 35 GLU C C 178.880 0.000 . 426 965 35 GLU CA C 59.680 0.000 . 427 965 35 GLU CB C 29.390 0.000 . 428 965 35 GLU CG C 36.140 0.000 . 429 965 35 GLU N N 120.951 0.265 . 430 966 36 LYS H H 7.772 0.022 . 431 966 36 LYS HA H 4.087 0.012 . 432 966 36 LYS HB2 H 1.881 0.012 . 433 966 36 LYS HB3 H 1.881 0.012 . 434 966 36 LYS HG2 H 1.458 0.016 . 435 966 36 LYS HG3 H 1.458 0.016 . 436 966 36 LYS HD2 H 1.594 0.000 . 437 966 36 LYS HD3 H 1.594 0.000 . 438 966 36 LYS HE2 H 2.943 0.012 . 439 966 36 LYS HE3 H 2.943 0.012 . 440 966 36 LYS C C 178.540 0.000 . 441 966 36 LYS CA C 59.130 0.000 . 442 966 36 LYS CB C 32.450 0.000 . 443 966 36 LYS CG C 24.940 0.000 . 444 966 36 LYS CD C 29.050 0.000 . 445 966 36 LYS CE C 40.820 0.000 . 446 966 36 LYS N N 117.639 0.224 . 447 967 37 ALA H H 7.898 0.023 . 448 967 37 ALA HA H 4.254 0.011 . 449 967 37 ALA HB H 1.441 0.011 . 450 967 37 ALA C C 179.170 0.000 . 451 967 37 ALA CA C 54.260 0.000 . 452 967 37 ALA CB C 18.950 0.000 . 453 967 37 ALA N N 120.364 0.249 . 454 968 38 THR H H 7.740 0.022 . 455 968 38 THR HA H 4.320 0.005 . 456 968 38 THR HG2 H 1.237 0.011 . 457 968 38 THR C C 174.400 0.000 . 458 968 38 THR CA C 63.350 0.000 . 459 968 38 THR CB C 70.330 0.000 . 460 968 38 THR CG2 C 21.380 0.000 . 461 968 38 THR N N 108.642 0.135 . 462 969 39 GLN H H 7.768 0.031 . 463 969 39 GLN HA H 4.319 0.012 . 464 969 39 GLN HB2 H 2.093 0.008 . 465 969 39 GLN HB3 H 2.093 0.008 . 466 969 39 GLN HG2 H 2.441 0.008 . 467 969 39 GLN HG3 H 2.441 0.008 . 468 969 39 GLN HE21 H 6.751 0.048 . 469 969 39 GLN HE22 H 7.467 0.021 . 470 969 39 GLN CA C 56.610 0.000 . 471 969 39 GLN CB C 29.120 0.000 . 472 969 39 GLN CG C 33.510 0.000 . 473 969 39 GLN N N 121.650 0.000 . 474 969 39 GLN NE2 N 112.050 0.000 . 475 970 40 ARG H H 8.199 0.038 . 476 970 40 ARG HA H 4.324 0.019 . 477 970 40 ARG HB2 H 1.802 0.019 . 478 970 40 ARG HB3 H 1.802 0.019 . 479 970 40 ARG HG2 H 1.628 0.011 . 480 970 40 ARG HG3 H 1.628 0.011 . 481 970 40 ARG HD2 H 3.181 0.019 . 482 970 40 ARG HD3 H 3.181 0.019 . 483 970 40 ARG C C 175.200 0.000 . 484 970 40 ARG CA C 56.390 0.000 . 485 970 40 ARG CB C 30.990 0.000 . 486 970 40 ARG CG C 26.900 0.000 . 487 970 40 ARG CD C 43.010 0.000 . 488 970 40 ARG N N 122.055 0.272 . 489 971 41 GLN H H 8.426 0.018 . 490 971 41 GLN HA H 4.336 0.008 . 491 971 41 GLN HB2 H 1.941 0.000 . 492 971 41 GLN HB3 H 2.102 0.006 . 493 971 41 GLN HG2 H 2.366 0.005 . 494 971 41 GLN HG3 H 2.366 0.005 . 495 971 41 GLN HE21 H 7.496 0.026 . 496 971 41 GLN HE22 H 6.773 0.063 . 497 971 41 GLN C C 175.180 0.000 . 498 971 41 GLN CA C 56.440 0.000 . 499 971 41 GLN CB C 30.160 0.000 . 500 971 41 GLN CG C 33.700 0.000 . 501 971 41 GLN N N 122.672 0.215 . 502 972 42 GLU H H 8.366 0.031 . 503 972 42 GLU HA H 4.294 0.000 . 504 972 42 GLU HB2 H 1.880 0.023 . 505 972 42 GLU HB3 H 1.880 0.023 . 506 972 42 GLU HG2 H 2.202 0.007 . 507 972 42 GLU HG3 H 2.202 0.007 . 508 972 42 GLU C C 175.320 0.000 . 509 972 42 GLU CA C 56.750 0.000 . 510 972 42 GLU CB C 30.270 0.000 . 511 972 42 GLU CG C 36.050 0.000 . 512 972 42 GLU N N 122.010 0.265 . 513 973 43 ARG H H 8.141 0.025 . 514 973 43 ARG HA H 4.240 0.021 . 515 973 43 ARG HB2 H 1.519 0.014 . 516 973 43 ARG HB3 H 1.519 0.014 . 517 973 43 ARG HG2 H 1.649 0.021 . 518 973 43 ARG HG3 H 1.649 0.021 . 519 973 43 ARG HD2 H 3.120 0.010 . 520 973 43 ARG HD3 H 3.120 0.010 . 521 973 43 ARG C C 175.040 0.000 . 522 973 43 ARG CA C 56.390 0.000 . 523 973 43 ARG CB C 30.990 0.000 . 524 973 43 ARG CG C 26.970 0.000 . 525 973 43 ARG CD C 43.070 0.000 . 526 973 43 ARG N N 121.681 0.277 . 527 974 44 PHE H H 8.230 0.023 . 528 974 44 PHE HA H 4.659 0.001 . 529 974 44 PHE HB2 H 2.959 0.007 . 530 974 44 PHE HB3 H 3.189 0.020 . 531 974 44 PHE HE1 H 7.321 0.000 . 532 974 44 PHE HE2 H 7.321 0.000 . 533 974 44 PHE C C 173.380 0.000 . 534 974 44 PHE CA C 57.780 0.000 . 535 974 44 PHE CB C 39.570 0.000 . 536 974 44 PHE N N 121.563 0.246 . 537 975 45 ALA H H 7.792 0.023 . 538 975 45 ALA CA C 54.180 0.000 . 539 975 45 ALA CB C 20.450 0.000 . 540 975 45 ALA N N 130.312 0.210 . 541 977 47 ARG HA H 4.416 0.000 . 542 977 47 ARG HB2 H 1.651 0.000 . 543 977 47 ARG HB3 H 1.929 0.000 . 544 977 47 ARG HG2 H 1.785 0.000 . 545 977 47 ARG HG3 H 1.785 0.000 . 546 977 47 ARG HD2 H 3.210 0.000 . 547 977 47 ARG HD3 H 3.210 0.000 . 548 977 47 ARG C C 174.570 0.000 . 549 977 47 ARG CA C 55.910 0.000 . 550 977 47 ARG CB C 31.020 0.000 . 551 978 48 SER H H 7.992 0.028 . 552 978 48 SER N N 122.830 0.227 . 553 978 48 SER CA C 60.290 0.000 . 554 978 48 SER CB C 65.210 0.000 . stop_ save_