data_30005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of coiled coil domain of myosin binding subunit of myosin light chain phosphatase ; _BMRB_accession_number 30005 _BMRB_flat_file_name bmr30005.str _Entry_type original _Submission_date 2016-01-27 _Accession_date 2016-01-27 _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 Sharma A. K. . 2 Birrane G. . . 3 Anklin C. . . 4 Rigby A. C. . 5 Pollak M. . . 6 Alper S. L. . 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 2016-03-14 original BMRB . stop_ _Original_release_date 2016-03-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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 A. K. . 2 Rigby A. C. . 3 Sharma A. K. . 4 Rigby A. C. . stop_ _Journal_abbreviation 'Protein Pept. Lett.' _Journal_volume 21 _Journal_issue . _Journal_ASTM PPELEN _Journal_ISSN 0929-8665 _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 'Protein phosphatase 1 regulatory subunit 12A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5358.105 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; DFKKLYEQILAENEKLKAQL HDTNMELTDLKLQLEKATQR QERFARS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 PHE 3 3 LYS 4 4 LYS 5 5 LEU 6 6 TYR 7 7 GLU 8 8 GLN 9 9 ILE 10 10 LEU 11 11 ALA 12 12 GLU 13 13 ASN 14 14 GLU 15 15 LYS 16 16 LEU 17 17 LYS 18 18 ALA 19 19 GLN 20 20 LEU 21 21 HIS 22 22 ASP 23 23 THR 24 24 ASN 25 25 MET 26 26 GLU 27 27 LEU 28 28 THR 29 29 ASP 30 30 LEU 31 31 LYS 32 32 LEU 33 33 GLN 34 34 LEU 35 35 GLU 36 36 LYS 37 37 ALA 38 38 THR 39 39 GLN 40 40 ARG 41 41 GLN 42 42 GLU 43 43 ARG 44 44 PHE 45 45 ALA 46 46 ARG 47 47 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Cell_line _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens Bacteria 'PPP1R12A, MBS, MYPT1' 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 $entity_1 'recombinant technology' . Escherichia coli BL21 plasmid pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-99% 15N] coiled coil mbs, 1.0 mM [U-99% 15N] coiled coil mbs, 1.0 mM coiled coil mbs, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_1 1.0 mM '[U-99% 15N]' $entity_1 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.4.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $sample_1 save_ save_2D_1H-15N_HSQC_NH2_ONLY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 ONLY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_isotope_filtered_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope filtered 3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_isotope_filtered_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope filtered 3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_isotope_filtered_2D_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope filtered 2D NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 10 0.1 mM pH 7.0 0.05 pH pressure 1 0.01 atm temperature 303 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 1 ASP H H 8.070 0.000 . 2 1 1 ASP HA H 4.570 0.000 . 3 1 1 ASP HB2 H 2.476 0.000 . 4 1 1 ASP HB3 H 2.719 0.000 . 5 1 1 ASP C C 176.310 0.000 . 6 1 1 ASP CA C 53.790 0.000 . 7 1 1 ASP CB C 40.810 0.000 . 8 1 1 ASP N N 122.650 0.000 . 9 2 2 PHE H H 8.143 0.029 . 10 2 2 PHE HA H 3.976 0.008 . 11 2 2 PHE HB2 H 2.855 0.015 . 12 2 2 PHE HB3 H 3.021 0.006 . 13 2 2 PHE HD1 H 7.077 0.000 . 14 2 2 PHE HD2 H 7.077 0.000 . 15 2 2 PHE HE1 H 7.302 0.000 . 16 2 2 PHE HE2 H 7.302 0.000 . 17 2 2 PHE C C 176.250 0.000 . 18 2 2 PHE CA C 62.630 0.000 . 19 2 2 PHE CB C 38.660 0.000 . 20 2 2 PHE CD1 C 131.860 0.000 . 21 2 2 PHE CE1 C 131.720 0.000 . 22 2 2 PHE N N 119.946 0.185 . 23 3 3 LYS H H 8.081 0.025 . 24 3 3 LYS HA H 3.469 0.010 . 25 3 3 LYS HB2 H 1.071 0.011 . 26 3 3 LYS HB3 H 1.674 0.006 . 27 3 3 LYS HG2 H 0.348 0.000 . 28 3 3 LYS HG3 H 0.348 0.000 . 29 3 3 LYS HD2 H 0.898 0.010 . 30 3 3 LYS HD3 H 1.323 0.011 . 31 3 3 LYS HE2 H 2.869 0.022 . 32 3 3 LYS HE3 H 2.756 0.017 . 33 3 3 LYS C C 177.260 0.000 . 34 3 3 LYS CA C 61.050 0.000 . 35 3 3 LYS CB C 32.520 0.000 . 36 3 3 LYS CG C 24.390 0.000 . 37 3 3 LYS CD C 29.420 0.000 . 38 3 3 LYS CE C 41.520 0.000 . 39 3 3 LYS N N 121.572 0.271 . 40 4 4 LYS H H 7.331 0.050 . 41 4 4 LYS HA H 4.015 0.012 . 42 4 4 LYS HB2 H 1.723 0.013 . 43 4 4 LYS HB3 H 1.723 0.013 . 44 4 4 LYS HG2 H 1.440 0.000 . 45 4 4 LYS HG3 H 1.318 0.010 . 46 4 4 LYS HD2 H 1.661 0.002 . 47 4 4 LYS HD3 H 1.661 0.002 . 48 4 4 LYS HE2 H 2.899 0.021 . 49 4 4 LYS HE3 H 2.899 0.021 . 50 4 4 LYS C C 179.800 0.000 . 51 4 4 LYS CA C 59.390 0.000 . 52 4 4 LYS CB C 32.300 0.000 . 53 4 4 LYS CG C 24.660 0.000 . 54 4 4 LYS CD C 28.950 0.000 . 55 4 4 LYS CE C 41.860 0.000 . 56 4 4 LYS N N 118.264 0.106 . 57 5 5 LEU H H 7.696 0.022 . 58 5 5 LEU HA H 4.004 0.000 . 59 5 5 LEU HB2 H 1.303 0.000 . 60 5 5 LEU HB3 H 1.303 0.000 . 61 5 5 LEU HG H 1.447 0.000 . 62 5 5 LEU HD1 H 0.324 0.000 . 63 5 5 LEU HD2 H 0.689 0.000 . 64 5 5 LEU C C 179.280 0.000 . 65 5 5 LEU CA C 57.900 0.000 . 66 5 5 LEU CB C 41.720 0.000 . 67 5 5 LEU CG C 26.380 0.000 . 68 5 5 LEU CD1 C 22.360 0.000 . 69 5 5 LEU CD2 C 24.780 0.000 . 70 5 5 LEU N N 119.092 0.204 . 71 6 6 TYR H H 8.627 0.037 . 72 6 6 TYR HA H 4.476 0.010 . 73 6 6 TYR HB2 H 3.479 0.013 . 74 6 6 TYR HB3 H 3.479 0.013 . 75 6 6 TYR HD1 H 7.082 0.000 . 76 6 6 TYR HD2 H 7.082 0.000 . 77 6 6 TYR HE1 H 6.890 0.000 . 78 6 6 TYR HE2 H 6.890 0.000 . 79 6 6 TYR C C 175.360 0.000 . 80 6 6 TYR CA C 61.560 0.000 . 81 6 6 TYR CB C 38.710 0.000 . 82 6 6 TYR CD1 C 133.380 0.000 . 83 6 6 TYR CD2 C 131.860 0.000 . 84 6 6 TYR CE1 C 118.560 0.000 . 85 6 6 TYR N N 119.920 0.193 . 86 7 7 GLU H H 8.238 0.033 . 87 7 7 GLU HA H 3.546 0.018 . 88 7 7 GLU HB2 H 1.948 0.010 . 89 7 7 GLU HB3 H 2.677 0.011 . 90 7 7 GLU HG2 H 2.213 0.024 . 91 7 7 GLU HG3 H 2.213 0.024 . 92 7 7 GLU C C 180.400 0.000 . 93 7 7 GLU CA C 60.010 0.000 . 94 7 7 GLU CB C 29.300 0.000 . 95 7 7 GLU CG C 36.850 0.000 . 96 7 7 GLU N N 117.746 0.228 . 97 8 8 GLN H H 8.120 0.037 . 98 8 8 GLN HA H 4.120 0.011 . 99 8 8 GLN HB2 H 2.222 0.008 . 100 8 8 GLN HB3 H 2.222 0.008 . 101 8 8 GLN HG2 H 2.303 0.000 . 102 8 8 GLN HG3 H 2.572 0.000 . 103 8 8 GLN HE21 H 6.700 0.058 . 104 8 8 GLN HE22 H 7.454 0.058 . 105 8 8 GLN C C 179.180 0.000 . 106 8 8 GLN CA C 59.700 0.000 . 107 8 8 GLN CB C 28.990 0.000 . 108 8 8 GLN CG C 33.870 0.000 . 109 8 8 GLN N N 119.098 0.087 . 110 8 8 GLN NE2 N 110.664 0.016 . 111 9 9 ILE H H 8.437 0.030 . 112 9 9 ILE HA H 4.090 0.000 . 113 9 9 ILE HB H 2.093 0.005 . 114 9 9 ILE HG12 H 1.544 0.011 . 115 9 9 ILE HG13 H 1.623 0.022 . 116 9 9 ILE HG2 H 1.119 0.000 . 117 9 9 ILE HD1 H 0.872 0.000 . 118 9 9 ILE C C 177.940 0.000 . 119 9 9 ILE CA C 63.360 0.000 . 120 9 9 ILE CB C 37.030 0.000 . 121 9 9 ILE CG1 C 28.780 0.000 . 122 9 9 ILE CG2 C 19.170 0.000 . 123 9 9 ILE CD1 C 12.860 0.000 . 124 9 9 ILE N N 121.204 0.152 . 125 10 10 LEU H H 8.619 0.031 . 126 10 10 LEU HA H 3.918 0.010 . 127 10 10 LEU HB2 H 1.522 0.011 . 128 10 10 LEU HB3 H 1.250 0.013 . 129 10 10 LEU HG H 1.420 0.011 . 130 10 10 LEU HD1 H 0.796 0.008 . 131 10 10 LEU HD2 H 0.796 0.008 . 132 10 10 LEU C C 179.370 0.000 . 133 10 10 LEU CA C 58.580 0.000 . 134 10 10 LEU CB C 42.310 0.000 . 135 10 10 LEU CG C 26.110 0.000 . 136 10 10 LEU CD1 C 24.190 0.000 . 137 10 10 LEU CD2 C 24.190 0.000 . 138 10 10 LEU N N 125.303 0.116 . 139 11 11 ALA H H 7.314 0.039 . 140 11 11 ALA HA H 4.174 0.015 . 141 11 11 ALA HB H 1.507 0.010 . 142 11 11 ALA C C 181.900 0.000 . 143 11 11 ALA CA C 55.370 0.000 . 144 11 11 ALA CB C 17.830 0.000 . 145 11 11 ALA N N 120.124 0.161 . 146 12 12 GLU H H 7.704 0.024 . 147 12 12 GLU HA H 4.069 0.005 . 148 12 12 GLU HB2 H 2.192 0.000 . 149 12 12 GLU HB3 H 2.192 0.000 . 150 12 12 GLU HG2 H 2.368 0.000 . 151 12 12 GLU HG3 H 2.368 0.000 . 152 12 12 GLU C C 178.230 0.000 . 153 12 12 GLU CA C 59.580 0.000 . 154 12 12 GLU CB C 29.740 0.000 . 155 12 12 GLU CG C 36.200 0.000 . 156 12 12 GLU N N 119.987 0.278 . 157 13 13 ASN H H 8.822 0.050 . 158 13 13 ASN HA H 4.320 0.009 . 159 13 13 ASN HB2 H 2.865 0.010 . 160 13 13 ASN HB3 H 3.196 0.012 . 161 13 13 ASN HD21 H 6.878 0.055 . 162 13 13 ASN HD22 H 7.575 0.057 . 163 13 13 ASN C C 177.010 0.000 . 164 13 13 ASN CA C 57.610 0.000 . 165 13 13 ASN CB C 39.220 0.000 . 166 13 13 ASN N N 120.781 0.256 . 167 14 14 GLU H H 8.017 0.033 . 168 14 14 GLU HA H 3.958 0.013 . 169 14 14 GLU HB2 H 2.145 0.018 . 170 14 14 GLU HB3 H 2.145 0.018 . 171 14 14 GLU HG2 H 2.320 0.010 . 172 14 14 GLU HG3 H 2.433 0.012 . 173 14 14 GLU C C 179.920 0.000 . 174 14 14 GLU CA C 59.930 0.000 . 175 14 14 GLU CB C 29.650 0.000 . 176 14 14 GLU CG C 36.230 0.000 . 177 14 14 GLU N N 118.400 0.191 . 178 15 15 LYS H H 7.576 0.042 . 179 15 15 LYS HA H 4.150 0.010 . 180 15 15 LYS HB2 H 2.006 0.011 . 181 15 15 LYS HB3 H 2.006 0.011 . 182 15 15 LYS HG2 H 1.429 0.009 . 183 15 15 LYS HG3 H 1.429 0.009 . 184 15 15 LYS HD2 H 1.689 0.000 . 185 15 15 LYS HD3 H 1.689 0.000 . 186 15 15 LYS HE2 H 2.929 0.018 . 187 15 15 LYS HE3 H 2.929 0.018 . 188 15 15 LYS C C 179.840 0.000 . 189 15 15 LYS CA C 59.830 0.000 . 190 15 15 LYS CB C 32.260 0.000 . 191 15 15 LYS CG C 24.950 0.000 . 192 15 15 LYS CD C 29.080 0.000 . 193 15 15 LYS CE C 42.030 0.000 . 194 15 15 LYS N N 120.946 0.237 . 195 16 16 LEU H H 8.629 0.029 . 196 16 16 LEU HA H 4.118 0.008 . 197 16 16 LEU HB2 H 1.234 0.011 . 198 16 16 LEU HB3 H 1.234 0.011 . 199 16 16 LEU HG H 1.876 0.010 . 200 16 16 LEU HD1 H 0.853 0.004 . 201 16 16 LEU HD2 H 0.942 0.003 . 202 16 16 LEU C C 179.510 0.000 . 203 16 16 LEU CA C 57.980 0.000 . 204 16 16 LEU CB C 43.280 0.000 . 205 16 16 LEU CG C 27.020 0.000 . 206 16 16 LEU CD1 C 23.260 0.000 . 207 16 16 LEU CD2 C 23.260 0.000 . 208 16 16 LEU N N 121.256 0.172 . 209 17 17 LYS H H 8.428 0.024 . 210 17 17 LYS HA H 3.861 0.010 . 211 17 17 LYS HB2 H 1.718 0.012 . 212 17 17 LYS HB3 H 1.858 0.010 . 213 17 17 LYS HG2 H 1.369 0.012 . 214 17 17 LYS HG3 H 1.369 0.012 . 215 17 17 LYS HD2 H 1.604 0.018 . 216 17 17 LYS HD3 H 1.604 0.018 . 217 17 17 LYS HE2 H 2.888 0.010 . 218 17 17 LYS HE3 H 3.213 0.002 . 219 17 17 LYS C C 180.010 0.000 . 220 17 17 LYS CA C 61.400 0.000 . 221 17 17 LYS CB C 32.600 0.000 . 222 17 17 LYS CG C 26.950 0.000 . 223 17 17 LYS CD C 29.580 0.000 . 224 17 17 LYS CE C 42.296 0.000 . 225 17 17 LYS N N 118.260 0.113 . 226 18 18 ALA H H 7.722 0.028 . 227 18 18 ALA HA H 4.253 0.011 . 228 18 18 ALA HB H 1.586 0.010 . 229 18 18 ALA C C 179.910 0.000 . 230 18 18 ALA CA C 55.500 0.000 . 231 18 18 ALA CB C 18.100 0.000 . 232 18 18 ALA N N 123.373 0.251 . 233 19 19 GLN H H 8.336 0.027 . 234 19 19 GLN HA H 4.210 0.009 . 235 19 19 GLN HB2 H 2.127 0.009 . 236 19 19 GLN HB3 H 2.127 0.009 . 237 19 19 GLN HG2 H 2.326 0.019 . 238 19 19 GLN HG3 H 2.612 0.010 . 239 19 19 GLN HE21 H 7.318 0.080 . 240 19 19 GLN HE22 H 6.660 0.058 . 241 19 19 GLN C C 180.480 0.000 . 242 19 19 GLN CA C 59.580 0.000 . 243 19 19 GLN CB C 28.970 0.000 . 244 19 19 GLN CG C 34.310 0.000 . 245 19 19 GLN N N 119.041 1.225 . 246 20 20 LEU H H 8.949 0.022 . 247 20 20 LEU HA H 3.999 0.012 . 248 20 20 LEU HB2 H 1.849 0.008 . 249 20 20 LEU HB3 H 1.849 0.008 . 250 20 20 LEU HG H 1.635 0.014 . 251 20 20 LEU HD1 H 0.876 0.014 . 252 20 20 LEU HD2 H 0.876 0.014 . 253 20 20 LEU C C 178.110 0.000 . 254 20 20 LEU CA C 58.850 0.000 . 255 20 20 LEU CB C 42.160 0.000 . 256 20 20 LEU CG C 27.120 0.000 . 257 20 20 LEU CD1 C 23.890 0.000 . 258 20 20 LEU CD2 C 25.430 0.000 . 259 20 20 LEU N N 123.277 0.084 . 260 21 21 HIS H H 8.142 0.022 . 261 21 21 HIS HA H 4.319 0.013 . 262 21 21 HIS HB2 H 3.309 0.007 . 263 21 21 HIS HB3 H 3.502 0.007 . 264 21 21 HIS HE1 H 7.849 0.015 . 265 21 21 HIS CA C 60.300 0.000 . 266 21 21 HIS CB C 29.200 0.017 . 267 21 21 HIS CE1 C 138.397 0.000 . 268 21 21 HIS N N 119.509 0.326 . 269 22 22 ASP H H 8.413 0.036 . 270 22 22 ASP HA H 4.317 0.012 . 271 22 22 ASP HB2 H 2.814 0.008 . 272 22 22 ASP HB3 H 2.814 0.008 . 273 22 22 ASP C C 179.880 0.000 . 274 22 22 ASP CA C 58.090 0.000 . 275 22 22 ASP CB C 40.190 0.000 . 276 22 22 ASP N N 120.311 0.277 . 277 23 23 THR H H 8.642 0.014 . 278 23 23 THR HA H 4.091 0.008 . 279 23 23 THR HG2 H 1.224 0.011 . 280 23 23 THR C C 175.500 0.000 . 281 23 23 THR CA C 67.220 0.000 . 282 23 23 THR CB C 68.990 0.000 . 283 23 23 THR CG2 C 21.730 0.000 . 284 23 23 THR N N 118.205 0.102 . 285 24 24 ASN H H 8.536 0.034 . 286 24 24 ASN HA H 4.465 0.009 . 287 24 24 ASN HB2 H 2.662 0.010 . 288 24 24 ASN HB3 H 2.923 0.010 . 289 24 24 ASN HD21 H 7.345 0.060 . 290 24 24 ASN HD22 H 6.745 0.052 . 291 24 24 ASN C C 178.620 0.000 . 292 24 24 ASN CA C 57.300 0.000 . 293 24 24 ASN CB C 38.790 0.034 . 294 24 24 ASN N N 120.653 0.166 . 295 24 24 ASN ND2 N 120.654 0.002 . 296 25 25 MET H H 8.021 0.034 . 297 25 25 MET HA H 4.197 0.011 . 298 25 25 MET HB2 H 2.148 0.017 . 299 25 25 MET HB3 H 2.148 0.017 . 300 25 25 MET HG2 H 2.298 0.011 . 301 25 25 MET HG3 H 2.514 0.011 . 302 25 25 MET C C 178.620 0.000 . 303 25 25 MET CA C 59.150 0.000 . 304 25 25 MET CB C 32.530 0.000 . 305 25 25 MET CG C 31.780 0.000 . 306 25 25 MET N N 120.620 0.272 . 307 26 26 GLU H H 7.707 0.025 . 308 26 26 GLU HA H 4.091 0.013 . 309 26 26 GLU HB2 H 2.151 0.011 . 310 26 26 GLU HB3 H 2.151 0.011 . 311 26 26 GLU HG2 H 2.431 0.000 . 312 26 26 GLU HG3 H 2.431 0.000 . 313 26 26 GLU C C 178.830 0.000 . 314 26 26 GLU CA C 59.720 0.000 . 315 26 26 GLU CB C 29.540 0.000 . 316 26 26 GLU CG C 36.140 0.000 . 317 26 26 GLU N N 121.890 0.228 . 318 27 27 LEU H H 8.453 0.032 . 319 27 27 LEU HA H 3.937 0.010 . 320 27 27 LEU HB2 H 1.631 0.001 . 321 27 27 LEU HB3 H 1.945 0.010 . 322 27 27 LEU HG H 1.446 0.000 . 323 27 27 LEU HD1 H 0.924 0.014 . 324 27 27 LEU HD2 H 0.924 0.014 . 325 27 27 LEU C C 178.060 0.000 . 326 27 27 LEU CA C 59.190 0.000 . 327 27 27 LEU CB C 42.720 0.000 . 328 27 27 LEU CG C 26.870 0.000 . 329 27 27 LEU CD1 C 25.190 0.000 . 330 27 27 LEU CD2 C 25.190 0.000 . 331 27 27 LEU N N 120.393 0.232 . 332 28 28 THR H H 8.172 0.018 . 333 28 28 THR HA H 3.752 0.009 . 334 28 28 THR HB H 4.304 0.000 . 335 28 28 THR HG2 H 1.248 0.013 . 336 28 28 THR C C 175.710 0.000 . 337 28 28 THR CA C 67.460 0.000 . 338 28 28 THR CB C 69.390 0.000 . 339 28 28 THR CG2 C 21.320 0.000 . 340 28 28 THR N N 115.401 0.182 . 341 29 29 ASP H H 7.691 0.000 . 342 29 29 ASP HA H 4.455 0.000 . 343 29 29 ASP HB2 H 2.753 0.000 . 344 29 29 ASP HB3 H 2.753 0.000 . 345 29 29 ASP C C 178.850 0.000 . 346 29 29 ASP CA C 58.140 0.000 . 347 29 29 ASP CB C 41.660 0.000 . 348 29 29 ASP N N 121.541 0.000 . 349 30 30 LEU H H 8.470 0.009 . 350 30 30 LEU HA H 4.032 0.000 . 351 30 30 LEU HB2 H 1.945 0.000 . 352 30 30 LEU HB3 H 1.490 0.000 . 353 30 30 LEU HG H 1.825 0.000 . 354 30 30 LEU HD1 H 0.884 0.000 . 355 30 30 LEU HD2 H 0.884 0.000 . 356 30 30 LEU C C 179.510 0.000 . 357 30 30 LEU CA C 57.870 0.000 . 358 30 30 LEU CB C 42.020 0.000 . 359 30 30 LEU CG C 26.550 0.000 . 360 30 30 LEU CD1 C 24.450 0.000 . 361 30 30 LEU CD2 C 24.450 0.000 . 362 30 30 LEU N N 121.160 0.016 . 363 31 31 LYS H H 8.450 0.019 . 364 31 31 LYS HA H 3.875 0.009 . 365 31 31 LYS HB2 H 1.929 0.003 . 366 31 31 LYS HB3 H 1.929 0.003 . 367 31 31 LYS HG2 H 1.374 0.009 . 368 31 31 LYS HG3 H 1.374 0.009 . 369 31 31 LYS HD2 H 1.670 0.005 . 370 31 31 LYS HD3 H 1.670 0.005 . 371 31 31 LYS C C 180.220 0.000 . 372 31 31 LYS CA C 61.410 0.000 . 373 31 31 LYS CB C 32.570 0.000 . 374 31 31 LYS CG C 27.180 0.000 . 375 31 31 LYS CD C 29.700 0.000 . 376 31 31 LYS N N 118.962 0.244 . 377 32 32 LEU H H 7.685 0.027 . 378 32 32 LEU HA H 4.180 0.014 . 379 32 32 LEU HB2 H 1.935 0.013 . 380 32 32 LEU HB3 H 1.935 0.013 . 381 32 32 LEU HG H 1.728 0.019 . 382 32 32 LEU HD1 H 0.909 0.014 . 383 32 32 LEU HD2 H 0.909 0.014 . 384 32 32 LEU C C 180.240 0.000 . 385 32 32 LEU CA C 58.170 0.000 . 386 32 32 LEU CB C 41.690 0.000 . 387 32 32 LEU CG C 26.670 0.000 . 388 32 32 LEU CD1 C 24.380 0.000 . 389 32 32 LEU CD2 C 24.380 0.000 . 390 32 32 LEU N N 120.508 0.211 . 391 33 33 GLN H H 8.181 0.036 . 392 33 33 GLN HA H 3.987 0.004 . 393 33 33 GLN HB2 H 2.192 0.021 . 394 33 33 GLN HB3 H 2.192 0.021 . 395 33 33 GLN HG2 H 2.598 0.011 . 396 33 33 GLN HG3 H 2.351 0.013 . 397 33 33 GLN HE21 H 7.376 0.035 . 398 33 33 GLN HE22 H 6.717 0.039 . 399 33 33 GLN C C 179.840 0.000 . 400 33 33 GLN CA C 59.480 0.000 . 401 33 33 GLN CB C 29.180 0.000 . 402 33 33 GLN CG C 34.130 0.000 . 403 33 33 GLN N N 119.401 0.262 . 404 33 33 GLN NE2 N 112.166 0.105 . 405 34 34 LEU H H 8.603 0.040 . 406 34 34 LEU HA H 4.009 0.013 . 407 34 34 LEU HB2 H 1.883 0.008 . 408 34 34 LEU HB3 H 1.883 0.008 . 409 34 34 LEU HG H 1.535 0.021 . 410 34 34 LEU HD1 H 0.849 0.006 . 411 34 34 LEU HD2 H 0.849 0.006 . 412 34 34 LEU C C 179.130 0.000 . 413 34 34 LEU CA C 57.980 0.000 . 414 34 34 LEU CB C 42.250 0.000 . 415 34 34 LEU CG C 27.090 0.000 . 416 34 34 LEU CD1 C 24.120 0.000 . 417 34 34 LEU CD2 C 25.580 0.000 . 418 34 34 LEU N N 121.581 0.160 . 419 35 35 GLU H H 7.989 0.049 . 420 35 35 GLU HA H 3.981 0.008 . 421 35 35 GLU HB2 H 2.371 0.000 . 422 35 35 GLU HB3 H 2.371 0.000 . 423 35 35 GLU HG2 H 2.166 0.000 . 424 35 35 GLU HG3 H 2.166 0.000 . 425 35 35 GLU C C 178.880 0.000 . 426 35 35 GLU CA C 59.680 0.000 . 427 35 35 GLU CB C 29.390 0.000 . 428 35 35 GLU CG C 36.140 0.000 . 429 35 35 GLU N N 120.951 0.265 . 430 36 36 LYS H H 7.772 0.022 . 431 36 36 LYS HA H 4.087 0.012 . 432 36 36 LYS HB2 H 1.881 0.012 . 433 36 36 LYS HB3 H 1.881 0.012 . 434 36 36 LYS HG2 H 1.458 0.016 . 435 36 36 LYS HG3 H 1.458 0.016 . 436 36 36 LYS HD2 H 1.594 0.000 . 437 36 36 LYS HD3 H 1.594 0.000 . 438 36 36 LYS HE2 H 2.943 0.012 . 439 36 36 LYS HE3 H 2.943 0.012 . 440 36 36 LYS C C 178.540 0.000 . 441 36 36 LYS CA C 59.130 0.000 . 442 36 36 LYS CB C 32.450 0.000 . 443 36 36 LYS CG C 24.940 0.000 . 444 36 36 LYS CD C 29.050 0.000 . 445 36 36 LYS CE C 40.820 0.000 . 446 36 36 LYS N N 117.639 0.224 . 447 37 37 ALA H H 7.898 0.023 . 448 37 37 ALA HA H 4.254 0.011 . 449 37 37 ALA HB H 1.441 0.011 . 450 37 37 ALA C C 179.170 0.000 . 451 37 37 ALA CA C 54.260 0.000 . 452 37 37 ALA CB C 18.950 0.000 . 453 37 37 ALA N N 120.364 0.249 . 454 38 38 THR H H 7.740 0.022 . 455 38 38 THR HA H 4.320 0.005 . 456 38 38 THR HG2 H 1.237 0.011 . 457 38 38 THR C C 174.400 0.000 . 458 38 38 THR CA C 63.350 0.000 . 459 38 38 THR CB C 70.330 0.000 . 460 38 38 THR CG2 C 21.380 0.000 . 461 38 38 THR N N 108.642 0.135 . 462 39 39 GLN H H 7.768 0.031 . 463 39 39 GLN HA H 4.319 0.012 . 464 39 39 GLN HB2 H 2.093 0.008 . 465 39 39 GLN HB3 H 2.093 0.008 . 466 39 39 GLN HG2 H 2.441 0.008 . 467 39 39 GLN HG3 H 2.441 0.008 . 468 39 39 GLN HE21 H 6.751 0.048 . 469 39 39 GLN HE22 H 7.467 0.021 . 470 39 39 GLN CA C 56.610 0.000 . 471 39 39 GLN CB C 29.120 0.000 . 472 39 39 GLN CG C 33.510 0.000 . 473 39 39 GLN N N 121.650 0.000 . 474 39 39 GLN NE2 N 112.050 0.000 . 475 40 40 ARG H H 8.199 0.038 . 476 40 40 ARG HA H 4.324 0.019 . 477 40 40 ARG HB2 H 1.802 0.019 . 478 40 40 ARG HB3 H 1.802 0.019 . 479 40 40 ARG HG2 H 1.628 0.011 . 480 40 40 ARG HG3 H 1.628 0.011 . 481 40 40 ARG HD2 H 3.181 0.019 . 482 40 40 ARG HD3 H 3.181 0.019 . 483 40 40 ARG C C 175.200 0.000 . 484 40 40 ARG CA C 56.390 0.000 . 485 40 40 ARG CB C 30.990 0.000 . 486 40 40 ARG CG C 26.900 0.000 . 487 40 40 ARG CD C 43.010 0.000 . 488 40 40 ARG N N 122.055 0.272 . 489 41 41 GLN H H 8.426 0.018 . 490 41 41 GLN HA H 4.336 0.008 . 491 41 41 GLN HB2 H 1.941 0.000 . 492 41 41 GLN HB3 H 2.102 0.006 . 493 41 41 GLN HG2 H 2.366 0.005 . 494 41 41 GLN HG3 H 2.366 0.005 . 495 41 41 GLN HE21 H 7.496 0.026 . 496 41 41 GLN HE22 H 6.773 0.063 . 497 41 41 GLN C C 175.180 0.000 . 498 41 41 GLN CA C 56.440 0.000 . 499 41 41 GLN CB C 30.160 0.000 . 500 41 41 GLN CG C 33.700 0.000 . 501 41 41 GLN N N 122.672 0.215 . 502 42 42 GLU H H 8.366 0.031 . 503 42 42 GLU HA H 4.294 0.000 . 504 42 42 GLU HB2 H 1.880 0.023 . 505 42 42 GLU HB3 H 1.880 0.023 . 506 42 42 GLU HG2 H 2.202 0.007 . 507 42 42 GLU HG3 H 2.202 0.007 . 508 42 42 GLU C C 175.320 0.000 . 509 42 42 GLU CA C 56.750 0.000 . 510 42 42 GLU CB C 30.270 0.000 . 511 42 42 GLU CG C 36.050 0.000 . 512 42 42 GLU N N 122.010 0.265 . 513 43 43 ARG H H 8.141 0.025 . 514 43 43 ARG HA H 4.240 0.021 . 515 43 43 ARG HB2 H 1.519 0.014 . 516 43 43 ARG HB3 H 1.519 0.014 . 517 43 43 ARG HG2 H 1.649 0.021 . 518 43 43 ARG HG3 H 1.649 0.021 . 519 43 43 ARG HD2 H 3.120 0.010 . 520 43 43 ARG HD3 H 3.120 0.010 . 521 43 43 ARG C C 175.040 0.000 . 522 43 43 ARG CA C 56.390 0.000 . 523 43 43 ARG CB C 30.990 0.000 . 524 43 43 ARG CG C 26.970 0.000 . 525 43 43 ARG CD C 43.070 0.000 . 526 43 43 ARG N N 121.681 0.277 . 527 44 44 PHE H H 8.230 0.023 . 528 44 44 PHE HA H 4.659 0.001 . 529 44 44 PHE HB2 H 2.959 0.007 . 530 44 44 PHE HB3 H 3.189 0.020 . 531 44 44 PHE HE1 H 7.321 0.000 . 532 44 44 PHE HE2 H 7.321 0.000 . 533 44 44 PHE C C 173.380 0.000 . 534 44 44 PHE CA C 57.780 0.000 . 535 44 44 PHE CB C 39.570 0.000 . 536 44 44 PHE N N 121.563 0.246 . 537 45 45 ALA H H 7.792 0.023 . 538 45 45 ALA CA C 54.180 0.000 . 539 45 45 ALA CB C 20.450 0.000 . 540 45 45 ALA N N 130.312 0.210 . 541 46 46 ARG HA H 4.416 0.000 . 542 46 46 ARG HB2 H 1.651 0.000 . 543 46 46 ARG HB3 H 1.929 0.000 . 544 46 46 ARG HG2 H 1.785 0.000 . 545 46 46 ARG HG3 H 1.785 0.000 . 546 46 46 ARG HD2 H 3.210 0.000 . 547 46 46 ARG HD3 H 3.210 0.000 . 548 46 46 ARG C C 174.570 0.000 . 549 46 46 ARG CA C 55.910 0.000 . 550 46 46 ARG CB C 31.020 0.000 . 551 47 47 SER H H 7.992 0.028 . 552 47 47 SER N N 122.830 0.227 . 553 47 47 SER CA C 60.290 0.000 . 554 47 47 SER CB C 65.210 0.000 . stop_ save_