data_30391 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of VEK75 ; _BMRB_accession_number 30391 _BMRB_flat_file_name bmr30391.str _Entry_type original _Submission_date 2017-12-24 _Accession_date 2017-12-24 _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 Qiu C. . . 2 Yuan Y. . . 3 Castellino F. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 414 "13C chemical shifts" 309 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-11 original BMRB . stop_ _Original_release_date 2018-02-05 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The C-Domain Repeats in Plasminogen-binding Group A Streptococcal M-Protein are Essential Determinants for its Dimerization ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qiu C. . . 2 Yuan Y. . . 3 Zajicek J. . . 4 Ploplis V. A. . 5 Lee S. W. . 6 Castellino F. J. . 7 Qiu C. . . 8 Yuan Y. . . 9 Castellino F. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Structure of PAM ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castellino F. J. . 2 Yuan Y. . . 3 Qiu C. . . 4 Yuan Y. . . 5 Castellino F. J. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'M protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $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 9141.062 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; GSVEKLTADAELQRLKNERH EEAELERLKSERHDHDKKEA ERKALEDKLADKQEHLNGAL RYINEKEAERKEKEAEQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 VAL 4 GLU 5 LYS 6 LEU 7 THR 8 ALA 9 ASP 10 ALA 11 GLU 12 LEU 13 GLN 14 ARG 15 LEU 16 LYS 17 ASN 18 GLU 19 ARG 20 HIS 21 GLU 22 GLU 23 ALA 24 GLU 25 LEU 26 GLU 27 ARG 28 LEU 29 LYS 30 SER 31 GLU 32 ARG 33 HIS 34 ASP 35 HIS 36 ASP 37 LYS 38 LYS 39 GLU 40 ALA 41 GLU 42 ARG 43 LYS 44 ALA 45 LEU 46 GLU 47 ASP 48 LYS 49 LEU 50 ALA 51 ASP 52 LYS 53 GLN 54 GLU 55 HIS 56 LEU 57 ASN 58 GLY 59 ALA 60 LEU 61 ARG 62 TYR 63 ILE 64 ASN 65 GLU 66 LYS 67 GLU 68 ALA 69 GLU 70 ARG 71 LYS 72 GLU 73 LYS 74 GLU 75 ALA 76 GLU 77 GLN 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 _Strain $entity_1 'Streptococcus pyogenes' 1314 Bacteria . Streptococcus pyogenes AP53 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' . . . . plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM [U-99% 2H] BisTris-d19, 1 mM DSS, 1 mM sodium azide, 1 mM EDTA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 20 mM '[U-99% 2H]' DSS 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-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' 20 . mM pH 6.7 . pH pressure 1 . atm temperature 298 . 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '3D NOESY-HSQC' 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 GLY HA2 H 4.422 0.02 2 2 1 1 GLY HA3 H 4.422 0.02 2 3 2 2 SER H H 8.432 0.02 1 4 2 2 SER HA H 4.470 0.02 1 5 2 2 SER HB2 H 3.796 0.02 2 6 2 2 SER HB3 H 3.796 0.02 2 7 2 2 SER C C 174.741 0.20 1 8 2 2 SER CA C 58.377 0.20 1 9 2 2 SER CB C 63.888 0.20 1 10 2 2 SER N N 114.551 0.20 1 11 3 3 VAL H H 8.340 0.02 1 12 3 3 VAL HA H 4.058 0.02 1 13 3 3 VAL HB H 2.023 0.02 1 14 3 3 VAL HG1 H 0.864 0.02 2 15 3 3 VAL HG2 H 0.864 0.02 2 16 3 3 VAL C C 176.367 0.20 1 17 3 3 VAL CA C 62.500 0.20 1 18 3 3 VAL CB C 32.639 0.20 1 19 3 3 VAL CG1 C 21.400 0.20 2 20 3 3 VAL CG2 C 21.400 0.20 2 21 3 3 VAL N N 121.814 0.20 1 22 4 4 GLU H H 8.522 0.02 1 23 4 4 GLU HA H 4.190 0.02 1 24 4 4 GLU HB2 H 1.895 0.02 2 25 4 4 GLU HB3 H 1.752 0.02 2 26 4 4 GLU HG2 H 2.184 0.02 2 27 4 4 GLU HG3 H 2.184 0.02 2 28 4 4 GLU C C 176.501 0.20 1 29 4 4 GLU CA C 57.036 0.20 1 30 4 4 GLU CB C 30.402 0.20 1 31 4 4 GLU CG C 36.331 0.20 1 32 4 4 GLU N N 124.733 0.20 1 33 5 5 LYS H H 8.316 0.02 1 34 5 5 LYS HA H 4.208 0.02 1 35 5 5 LYS HB2 H 1.732 0.02 2 36 5 5 LYS HB3 H 1.732 0.02 2 37 5 5 LYS HG2 H 1.350 0.02 2 38 5 5 LYS HG3 H 1.350 0.02 2 39 5 5 LYS C C 176.505 0.20 1 40 5 5 LYS CA C 56.400 0.20 1 41 5 5 LYS CB C 32.939 0.20 1 42 5 5 LYS CG C 24.695 0.20 1 43 5 5 LYS CD C 28.967 0.20 1 44 5 5 LYS N N 122.736 0.20 1 45 6 6 LEU H H 8.344 0.02 1 46 6 6 LEU HA H 4.332 0.02 1 47 6 6 LEU HB2 H 1.622 0.02 2 48 6 6 LEU HB3 H 1.546 0.02 2 49 6 6 LEU HG H 1.540 0.02 1 50 6 6 LEU HD1 H 0.817 0.02 2 51 6 6 LEU HD2 H 0.817 0.02 2 52 6 6 LEU C C 178.061 0.20 1 53 6 6 LEU CA C 55.200 0.20 1 54 6 6 LEU CB C 42.353 0.20 1 55 6 6 LEU CG C 27.087 0.20 1 56 6 6 LEU CD1 C 24.880 0.20 2 57 6 6 LEU CD2 C 23.397 0.20 2 58 6 6 LEU N N 123.480 0.20 1 59 7 7 THR H H 8.055 0.02 1 60 7 7 THR HA H 4.236 0.02 1 61 7 7 THR HB H 4.236 0.02 1 62 7 7 THR HG2 H 1.175 0.02 1 63 7 7 THR C C 174.781 0.20 1 64 7 7 THR CA C 62.151 0.20 1 65 7 7 THR CB C 69.999 0.20 1 66 7 7 THR CG2 C 21.771 0.20 1 67 7 7 THR N N 114.601 0.20 1 68 8 8 ALA H H 8.418 0.02 1 69 8 8 ALA HA H 4.188 0.02 1 70 8 8 ALA HB H 1.369 0.02 1 71 8 8 ALA C C 178.726 0.20 1 72 8 8 ALA CA C 53.659 0.20 1 73 8 8 ALA CB C 18.801 0.20 1 74 8 8 ALA N N 125.794 0.20 1 75 9 9 ASP H H 8.377 0.02 1 76 9 9 ASP HA H 4.406 0.02 1 77 9 9 ASP HB2 H 2.592 0.02 2 78 9 9 ASP HB3 H 2.592 0.02 2 79 9 9 ASP C C 177.455 0.20 1 80 9 9 ASP CA C 55.228 0.20 1 81 9 9 ASP CB C 40.890 0.20 1 82 9 9 ASP N N 119.127 0.20 1 83 10 10 ALA H H 8.149 0.02 1 84 10 10 ALA HA H 4.103 0.02 1 85 10 10 ALA HB H 1.395 0.02 1 86 10 10 ALA C C 179.782 0.20 1 87 10 10 ALA CA C 54.207 0.20 1 88 10 10 ALA CB C 18.733 0.20 1 89 10 10 ALA N N 123.795 0.20 1 90 11 11 GLU H H 8.211 0.02 1 91 11 11 GLU HA H 4.147 0.02 1 92 11 11 GLU HB2 H 1.991 0.02 2 93 11 11 GLU HB3 H 1.991 0.02 2 94 11 11 GLU HG2 H 2.210 0.02 2 95 11 11 GLU HG3 H 2.210 0.02 2 96 11 11 GLU C C 177.952 0.20 1 97 11 11 GLU CA C 58.195 0.20 1 98 11 11 GLU CB C 29.524 0.20 1 99 11 11 GLU CG C 36.016 0.20 1 100 11 11 GLU N N 119.479 0.20 1 101 12 12 LEU H H 7.929 0.02 1 102 12 12 LEU HA H 4.097 0.02 1 103 12 12 LEU HB2 H 1.710 0.02 2 104 12 12 LEU HB3 H 1.568 0.02 2 105 12 12 LEU HG H 1.568 0.02 1 106 12 12 LEU HD1 H 0.852 0.02 2 107 12 12 LEU HD2 H 0.852 0.02 2 108 12 12 LEU C C 179.111 0.20 1 109 12 12 LEU CA C 57.170 0.20 1 110 12 12 LEU CB C 41.774 0.20 1 111 12 12 LEU CG C 27.100 0.20 1 112 12 12 LEU CD1 C 26.964 0.20 2 113 12 12 LEU CD2 C 24.808 0.20 2 114 12 12 LEU N N 120.651 0.20 1 115 13 13 GLN H H 8.047 0.02 1 116 13 13 GLN HA H 4.008 0.02 1 117 13 13 GLN HB2 H 2.016 0.02 2 118 13 13 GLN HB3 H 2.016 0.02 2 119 13 13 GLN HG2 H 2.337 0.02 2 120 13 13 GLN HG3 H 2.337 0.02 2 121 13 13 GLN C C 177.286 0.20 1 122 13 13 GLN CA C 57.570 0.20 1 123 13 13 GLN CB C 28.518 0.20 1 124 13 13 GLN CG C 33.753 0.20 1 125 13 13 GLN N N 118.460 0.20 1 126 14 14 ARG H H 7.950 0.02 1 127 14 14 ARG HA H 4.091 0.02 1 128 14 14 ARG HB2 H 1.830 0.02 2 129 14 14 ARG HB3 H 1.830 0.02 2 130 14 14 ARG HG2 H 1.500 0.02 2 131 14 14 ARG HG3 H 1.500 0.02 2 132 14 14 ARG C C 177.831 0.20 1 133 14 14 ARG CA C 58.253 0.20 1 134 14 14 ARG CB C 30.310 0.20 1 135 14 14 ARG CG C 27.290 0.20 1 136 14 14 ARG CD C 43.359 0.20 1 137 14 14 ARG N N 120.567 0.20 1 138 15 15 LEU H H 8.043 0.02 1 139 15 15 LEU HA H 4.208 0.02 1 140 15 15 LEU HB2 H 1.689 0.02 2 141 15 15 LEU HB3 H 1.689 0.02 2 142 15 15 LEU HG H 1.510 0.02 1 143 15 15 LEU HD1 H 0.814 0.02 2 144 15 15 LEU HD2 H 0.814 0.02 2 145 15 15 LEU C C 178.580 0.20 1 146 15 15 LEU CA C 56.712 0.20 1 147 15 15 LEU CB C 42.183 0.20 1 148 15 15 LEU CG C 27.340 0.20 1 149 15 15 LEU CD1 C 24.959 0.20 2 150 15 15 LEU CD2 C 23.424 0.20 2 151 15 15 LEU N N 120.555 0.20 1 152 16 16 LYS H H 8.034 0.02 1 153 16 16 LYS HA H 4.074 0.02 1 154 16 16 LYS HB2 H 1.778 0.02 2 155 16 16 LYS HB3 H 1.778 0.02 2 156 16 16 LYS HG2 H 1.352 0.02 2 157 16 16 LYS HG3 H 1.352 0.02 2 158 16 16 LYS C C 177.555 0.20 1 159 16 16 LYS CA C 57.942 0.20 1 160 16 16 LYS CB C 32.723 0.20 1 161 16 16 LYS CG C 24.993 0.20 1 162 16 16 LYS CD C 29.322 0.20 1 163 16 16 LYS N N 120.119 0.20 1 164 17 17 ASN H H 8.243 0.02 1 165 17 17 ASN HA H 4.575 0.02 1 166 17 17 ASN HB2 H 2.791 0.02 2 167 17 17 ASN HB3 H 2.791 0.02 2 168 17 17 ASN CA C 53.909 0.20 1 169 17 17 ASN CB C 38.701 0.20 1 170 17 17 ASN N N 118.737 0.20 1 171 18 18 GLU H H 8.296 0.02 1 172 18 18 GLU HA H 4.144 0.02 1 173 18 18 GLU HB2 H 1.972 0.02 2 174 18 18 GLU HB3 H 1.972 0.02 2 175 18 18 GLU HG2 H 2.292 0.02 2 176 18 18 GLU HG3 H 2.160 0.02 2 177 18 18 GLU C C 177.041 0.20 1 178 18 18 GLU CA C 57.707 0.20 1 179 18 18 GLU CB C 30.121 0.20 1 180 18 18 GLU CG C 36.434 0.20 1 181 18 18 GLU N N 121.111 0.20 1 182 19 19 ARG H H 8.221 0.02 1 183 19 19 ARG HA H 4.220 0.02 1 184 19 19 ARG HB2 H 1.780 0.02 2 185 19 19 ARG HB3 H 1.780 0.02 2 186 19 19 ARG HG2 H 1.340 0.02 2 187 19 19 ARG HG3 H 1.340 0.02 2 188 19 19 ARG HD2 H 3.120 0.02 2 189 19 19 ARG HD3 H 3.120 0.02 2 190 19 19 ARG C C 176.928 0.20 1 191 19 19 ARG CA C 56.790 0.20 1 192 19 19 ARG CB C 29.942 0.20 1 193 19 19 ARG CG C 27.252 0.20 1 194 19 19 ARG N N 120.496 0.20 1 195 20 20 HIS H H 8.359 0.02 1 196 20 20 HIS HA H 4.516 0.02 1 197 20 20 HIS HB2 H 3.142 0.02 2 198 20 20 HIS HB3 H 3.142 0.02 2 199 20 20 HIS C C 175.818 0.20 1 200 20 20 HIS CA C 57.107 0.20 1 201 20 20 HIS CB C 29.839 0.20 1 202 20 20 HIS N N 120.703 0.20 1 203 21 21 GLU H H 8.579 0.02 1 204 21 21 GLU HA H 4.107 0.02 1 205 21 21 GLU HB2 H 1.966 0.02 2 206 21 21 GLU HB3 H 1.966 0.02 2 207 21 21 GLU HG2 H 2.220 0.02 2 208 21 21 GLU HG3 H 2.220 0.02 2 209 21 21 GLU C C 177.665 0.20 1 210 21 21 GLU CA C 57.927 0.20 1 211 21 21 GLU CB C 29.925 0.20 1 212 21 21 GLU CG C 36.390 0.20 1 213 21 21 GLU N N 121.487 0.20 1 214 22 22 GLU H H 8.509 0.02 1 215 22 22 GLU HA H 4.061 0.02 1 216 22 22 GLU HB2 H 1.999 0.02 2 217 22 22 GLU HB3 H 1.999 0.02 2 218 22 22 GLU HG2 H 2.240 0.02 2 219 22 22 GLU HG3 H 2.240 0.02 2 220 22 22 GLU C C 177.702 0.20 1 221 22 22 GLU CA C 58.376 0.20 1 222 22 22 GLU CB C 29.829 0.20 1 223 22 22 GLU CG C 36.393 0.20 1 224 22 22 GLU N N 121.273 0.20 1 225 23 23 ALA H H 8.241 0.02 1 226 23 23 ALA HA H 4.144 0.02 1 227 23 23 ALA HB H 1.390 0.02 1 228 23 23 ALA C C 179.700 0.20 1 229 23 23 ALA CA C 54.012 0.20 1 230 23 23 ALA CB C 18.778 0.20 1 231 23 23 ALA N N 123.309 0.20 1 232 24 24 GLU H H 8.189 0.02 1 233 24 24 GLU HA H 4.130 0.02 1 234 24 24 GLU HB2 H 1.974 0.02 2 235 24 24 GLU HB3 H 1.974 0.02 2 236 24 24 GLU HG2 H 2.145 0.02 2 237 24 24 GLU HG3 H 2.145 0.02 2 238 24 24 GLU C C 177.897 0.20 1 239 24 24 GLU CA C 58.095 0.20 1 240 24 24 GLU CB C 29.761 0.20 1 241 24 24 GLU CG C 36.110 0.20 1 242 24 24 GLU N N 119.792 0.20 1 243 25 25 LEU H H 7.992 0.02 1 244 25 25 LEU HA H 4.056 0.02 1 245 25 25 LEU HB2 H 1.726 0.02 2 246 25 25 LEU HB3 H 1.726 0.02 2 247 25 25 LEU HG H 1.530 0.02 1 248 25 25 LEU HD1 H 0.834 0.02 2 249 25 25 LEU HD2 H 0.834 0.02 2 250 25 25 LEU C C 179.346 0.20 1 251 25 25 LEU CA C 57.348 0.20 1 252 25 25 LEU CB C 41.747 0.20 1 253 25 25 LEU CG C 27.040 0.20 1 254 25 25 LEU CD1 C 24.866 0.20 2 255 25 25 LEU CD2 C 23.530 0.20 2 256 25 25 LEU N N 120.663 0.20 1 257 26 26 GLU H H 8.086 0.02 1 258 26 26 GLU HA H 4.012 0.02 1 259 26 26 GLU HB2 H 2.006 0.02 2 260 26 26 GLU HB3 H 2.006 0.02 2 261 26 26 GLU HG2 H 2.240 0.02 2 262 26 26 GLU HG3 H 2.240 0.02 2 263 26 26 GLU C C 178.417 0.20 1 264 26 26 GLU CA C 58.462 0.20 1 265 26 26 GLU CB C 29.512 0.20 1 266 26 26 GLU CG C 36.125 0.20 1 267 26 26 GLU N N 119.410 0.20 1 268 27 27 ARG H H 8.020 0.02 1 269 27 27 ARG HA H 4.078 0.02 1 270 27 27 ARG HB2 H 1.840 0.02 2 271 27 27 ARG HB3 H 1.840 0.02 2 272 27 27 ARG HG2 H 1.547 0.02 2 273 27 27 ARG HG3 H 1.547 0.02 2 274 27 27 ARG C C 178.173 0.20 1 275 27 27 ARG CA C 58.456 0.20 1 276 27 27 ARG CB C 30.179 0.20 1 277 27 27 ARG CG C 27.314 0.20 1 278 27 27 ARG CD C 43.266 0.20 1 279 27 27 ARG N N 121.156 0.20 1 280 28 28 LEU H H 8.085 0.02 1 281 28 28 LEU HA H 4.077 0.02 1 282 28 28 LEU HB2 H 1.708 0.02 2 283 28 28 LEU HB3 H 1.708 0.02 2 284 28 28 LEU HG H 1.502 0.02 1 285 28 28 LEU HD1 H 0.807 0.02 2 286 28 28 LEU HD2 H 0.807 0.02 2 287 28 28 LEU C C 178.922 0.20 1 288 28 28 LEU CA C 56.700 0.20 1 289 28 28 LEU CB C 41.998 0.20 1 290 28 28 LEU CG C 26.929 0.20 1 291 28 28 LEU CD1 C 23.414 0.20 2 292 28 28 LEU CD2 C 25.100 0.20 2 293 28 28 LEU N N 120.296 0.20 1 294 29 29 LYS H H 7.990 0.02 1 295 29 29 LYS HA H 4.057 0.02 1 296 29 29 LYS HB2 H 1.812 0.02 2 297 29 29 LYS HB3 H 1.812 0.02 2 298 29 29 LYS HG2 H 1.325 0.02 2 299 29 29 LYS HG3 H 1.325 0.02 2 300 29 29 LYS HD2 H 1.477 0.02 2 301 29 29 LYS HD3 H 1.477 0.02 2 302 29 29 LYS C C 178.005 0.20 1 303 29 29 LYS CA C 58.358 0.20 1 304 29 29 LYS CB C 32.651 0.20 1 305 29 29 LYS CG C 25.072 0.20 1 306 29 29 LYS CD C 29.507 0.20 1 307 29 29 LYS N N 120.049 0.20 1 308 30 30 SER H H 8.076 0.02 1 309 30 30 SER HA H 4.282 0.02 1 310 30 30 SER HB2 H 3.890 0.02 2 311 30 30 SER HB3 H 3.890 0.02 2 312 30 30 SER C C 175.435 0.20 1 313 30 30 SER CA C 59.810 0.20 1 314 30 30 SER CB C 63.500 0.20 1 315 30 30 SER N N 115.505 0.20 1 316 31 31 GLU H H 8.230 0.02 1 317 31 31 GLU HA H 4.162 0.02 1 318 31 31 GLU HB2 H 1.930 0.02 2 319 31 31 GLU HB3 H 1.930 0.02 2 320 31 31 GLU HG2 H 2.211 0.02 2 321 31 31 GLU HG3 H 2.211 0.02 2 322 31 31 GLU C C 176.700 0.20 1 323 31 31 GLU CA C 56.942 0.20 1 324 31 31 GLU CB C 30.085 0.20 1 325 31 31 GLU CG C 36.235 0.20 1 326 31 31 GLU N N 122.296 0.20 1 327 32 32 ARG H H 8.267 0.02 1 328 32 32 ARG HA H 4.140 0.02 1 329 32 32 ARG HB2 H 2.098 0.02 2 330 32 32 ARG HB3 H 1.830 0.02 2 331 32 32 ARG HG2 H 1.836 0.02 2 332 32 32 ARG HG3 H 1.836 0.02 2 333 32 32 ARG C C 176.150 0.20 1 334 32 32 ARG CA C 56.807 0.20 1 335 32 32 ARG CB C 30.454 0.20 1 336 32 32 ARG N N 121.508 0.20 1 337 33 33 HIS H H 8.436 0.02 1 338 33 33 HIS HA H 4.613 0.02 1 339 33 33 HIS HB2 H 3.116 0.02 2 340 33 33 HIS HB3 H 3.116 0.02 2 341 33 33 HIS C C 174.621 0.20 1 342 33 33 HIS CA C 55.300 0.20 1 343 33 33 HIS CB C 29.922 0.20 1 344 33 33 HIS N N 119.738 0.20 1 345 34 34 ASP H H 8.272 0.02 1 346 34 34 ASP HA H 4.160 0.02 1 347 34 34 ASP HB2 H 2.594 0.02 2 348 34 34 ASP HB3 H 2.594 0.02 2 349 34 34 ASP C C 176.966 0.20 1 350 34 34 ASP CA C 56.900 0.20 1 351 34 34 ASP CB C 40.793 0.20 1 352 34 34 ASP N N 123.747 0.20 1 353 35 35 HIS H H 8.320 0.02 1 354 35 35 HIS HA H 4.365 0.02 1 355 35 35 HIS HB2 H 3.156 0.02 2 356 35 35 HIS HB3 H 3.156 0.02 2 357 35 35 HIS C C 176.135 0.20 1 358 35 35 HIS CA C 57.992 0.20 1 359 35 35 HIS CB C 29.996 0.20 1 360 35 35 HIS N N 119.484 0.20 1 361 36 36 ASP H H 8.427 0.02 1 362 36 36 ASP HA H 4.399 0.02 1 363 36 36 ASP HB2 H 2.639 0.02 2 364 36 36 ASP HB3 H 2.639 0.02 2 365 36 36 ASP C C 177.633 0.20 1 366 36 36 ASP CA C 55.722 0.20 1 367 36 36 ASP CB C 40.549 0.20 1 368 36 36 ASP N N 120.634 0.20 1 369 37 37 LYS H H 8.193 0.02 1 370 37 37 LYS HA H 4.098 0.02 1 371 37 37 LYS HB2 H 1.740 0.02 2 372 37 37 LYS HB3 H 1.740 0.02 2 373 37 37 LYS HG2 H 1.397 0.02 2 374 37 37 LYS HG3 H 1.397 0.02 2 375 37 37 LYS C C 177.831 0.20 1 376 37 37 LYS CA C 58.092 0.20 1 377 37 37 LYS CB C 32.617 0.20 1 378 37 37 LYS CG C 24.880 0.20 1 379 37 37 LYS CD C 29.524 0.20 1 380 37 37 LYS CE C 41.076 0.20 1 381 37 37 LYS N N 122.340 0.20 1 382 38 38 LYS H H 8.169 0.02 1 383 38 38 LYS HA H 4.167 0.02 1 384 38 38 LYS HB2 H 1.750 0.02 2 385 38 38 LYS HB3 H 1.750 0.02 2 386 38 38 LYS HG2 H 1.360 0.02 2 387 38 38 LYS HG3 H 1.360 0.02 2 388 38 38 LYS HD2 H 1.781 0.02 2 389 38 38 LYS HD3 H 1.781 0.02 2 390 38 38 LYS HE2 H 2.791 0.02 2 391 38 38 LYS HE3 H 2.791 0.02 2 392 38 38 LYS C C 178.603 0.20 1 393 38 38 LYS CA C 57.975 0.20 1 394 38 38 LYS CB C 32.800 0.20 1 395 38 38 LYS CG C 25.103 0.20 1 396 38 38 LYS CE C 41.250 0.20 1 397 38 38 LYS N N 120.826 0.20 1 398 39 39 GLU H H 8.295 0.02 1 399 39 39 GLU HA H 4.106 0.02 1 400 39 39 GLU HB2 H 1.924 0.02 2 401 39 39 GLU HB3 H 1.924 0.02 2 402 39 39 GLU HG2 H 2.137 0.02 2 403 39 39 GLU HG3 H 2.137 0.02 2 404 39 39 GLU C C 177.728 0.20 1 405 39 39 GLU CA C 58.376 0.20 1 406 39 39 GLU CB C 30.100 0.20 1 407 39 39 GLU CG C 36.420 0.20 1 408 39 39 GLU N N 121.043 0.20 1 409 40 40 ALA H H 8.135 0.02 1 410 40 40 ALA HA H 4.123 0.02 1 411 40 40 ALA HB H 1.350 0.02 1 412 40 40 ALA C C 179.895 0.20 1 413 40 40 ALA CA C 52.800 0.20 1 414 40 40 ALA CB C 18.387 0.20 1 415 40 40 ALA N N 123.012 0.20 1 416 41 41 GLU H H 8.161 0.02 1 417 41 41 GLU HA H 4.163 0.02 1 418 41 41 GLU HB2 H 1.924 0.02 2 419 41 41 GLU HB3 H 1.924 0.02 2 420 41 41 GLU HG2 H 2.210 0.02 2 421 41 41 GLU HG3 H 2.210 0.02 2 422 41 41 GLU C C 177.728 0.20 1 423 41 41 GLU CA C 58.300 0.20 1 424 41 41 GLU CB C 30.200 0.20 1 425 41 41 GLU CG C 36.340 0.20 1 426 41 41 GLU N N 119.424 0.20 1 427 42 42 ARG H H 8.135 0.02 1 428 42 42 ARG HA H 4.100 0.02 1 429 42 42 ARG HB2 H 1.771 0.02 2 430 42 42 ARG HB3 H 1.771 0.02 2 431 42 42 ARG HG2 H 1.344 0.02 2 432 42 42 ARG HG3 H 1.344 0.02 2 433 42 42 ARG C C 177.830 0.20 1 434 42 42 ARG CA C 58.300 0.20 1 435 42 42 ARG CB C 32.700 0.20 1 436 42 42 ARG CG C 25.030 0.20 1 437 42 42 ARG CD C 41.190 0.20 1 438 42 42 ARG N N 123.012 0.20 1 439 43 43 LYS H H 8.233 0.02 1 440 43 43 LYS HA H 4.044 0.02 1 441 43 43 LYS HB2 H 1.776 0.02 2 442 43 43 LYS HB3 H 1.776 0.02 2 443 43 43 LYS HG2 H 1.390 0.02 2 444 43 43 LYS HG3 H 1.390 0.02 2 445 43 43 LYS C C 177.439 0.20 1 446 43 43 LYS CA C 57.900 0.20 1 447 43 43 LYS CB C 32.800 0.20 1 448 43 43 LYS CG C 25.240 0.20 1 449 43 43 LYS CD C 28.995 0.20 1 450 43 43 LYS N N 121.018 0.20 1 451 44 44 ALA H H 8.002 0.02 1 452 44 44 ALA HA H 4.167 0.02 1 453 44 44 ALA HB H 1.376 0.02 1 454 44 44 ALA C C 179.230 0.20 1 455 44 44 ALA CA C 53.700 0.20 1 456 44 44 ALA CB C 18.600 0.20 1 457 44 44 ALA N N 122.281 0.20 1 458 45 45 LEU H H 7.865 0.02 1 459 45 45 LEU HA H 4.162 0.02 1 460 45 45 LEU HB2 H 1.645 0.02 2 461 45 45 LEU HB3 H 1.645 0.02 2 462 45 45 LEU HG H 1.640 0.02 1 463 45 45 LEU HD1 H 0.836 0.02 2 464 45 45 LEU HD2 H 0.836 0.02 2 465 45 45 LEU C C 178.423 0.20 1 466 45 45 LEU CA C 56.400 0.20 1 467 45 45 LEU CB C 42.117 0.20 1 468 45 45 LEU CG C 27.070 0.20 1 469 45 45 LEU CD1 C 24.890 0.20 2 470 45 45 LEU CD2 C 23.700 0.20 2 471 45 45 LEU N N 119.757 0.20 1 472 46 46 GLU H H 8.163 0.02 1 473 46 46 GLU HA H 4.363 0.02 1 474 46 46 GLU HB2 H 1.987 0.02 2 475 46 46 GLU HB3 H 1.987 0.02 2 476 46 46 GLU HG2 H 2.303 0.02 2 477 46 46 GLU HG3 H 2.181 0.02 2 478 46 46 GLU C C 177.677 0.20 1 479 46 46 GLU CA C 57.900 0.20 1 480 46 46 GLU CB C 30.000 0.20 1 481 46 46 GLU CG C 36.480 0.20 1 482 46 46 GLU N N 120.219 0.20 1 483 47 47 ASP H H 8.321 0.02 1 484 47 47 ASP HA H 4.401 0.02 1 485 47 47 ASP HB2 H 2.616 0.02 2 486 47 47 ASP HB3 H 2.616 0.02 2 487 47 47 ASP C C 177.169 0.20 1 488 47 47 ASP CA C 55.964 0.20 1 489 47 47 ASP CB C 40.600 0.20 1 490 47 47 ASP N N 120.705 0.20 1 491 48 48 LYS H H 7.999 0.02 1 492 48 48 LYS HA H 4.185 0.02 1 493 48 48 LYS HB2 H 1.808 0.02 2 494 48 48 LYS HB3 H 1.808 0.02 2 495 48 48 LYS HG2 H 1.409 0.02 2 496 48 48 LYS HG3 H 1.409 0.02 2 497 48 48 LYS C C 177.486 0.20 1 498 48 48 LYS CA C 57.117 0.20 1 499 48 48 LYS CB C 32.572 0.20 1 500 48 48 LYS CG C 24.818 0.20 1 501 48 48 LYS N N 120.758 0.20 1 502 49 49 LEU H H 8.090 0.02 1 503 49 49 LEU HA H 4.186 0.02 1 504 49 49 LEU HB2 H 1.655 0.02 2 505 49 49 LEU HB3 H 1.655 0.02 2 506 49 49 LEU HG H 1.523 0.02 1 507 49 49 LEU HD1 H 0.822 0.02 2 508 49 49 LEU HD2 H 0.822 0.02 2 509 49 49 LEU C C 177.776 0.20 1 510 49 49 LEU CA C 55.700 0.20 1 511 49 49 LEU CB C 41.977 0.20 1 512 49 49 LEU CG C 27.070 0.20 1 513 49 49 LEU CD1 C 25.052 0.20 2 514 49 49 LEU CD2 C 23.374 0.20 2 515 49 49 LEU N N 121.310 0.20 1 516 50 50 ALA H H 7.988 0.02 1 517 50 50 ALA HA H 4.176 0.02 1 518 50 50 ALA HB H 1.349 0.02 1 519 50 50 ALA C C 177.838 0.20 1 520 50 50 ALA CA C 53.100 0.20 1 521 50 50 ALA CB C 19.200 0.20 1 522 50 50 ALA N N 123.303 0.20 1 523 51 51 ASP H H 8.124 0.02 1 524 51 51 ASP HA H 4.483 0.02 1 525 51 51 ASP HB2 H 2.620 0.02 2 526 51 51 ASP HB3 H 2.620 0.02 2 527 51 51 ASP C C 176.613 0.20 1 528 51 51 ASP CA C 57.900 0.20 1 529 51 51 ASP CB C 41.224 0.20 1 530 51 51 ASP N N 119.088 0.20 1 531 52 52 LYS H H 8.168 0.02 1 532 52 52 LYS HA H 4.221 0.02 1 533 52 52 LYS HB2 H 1.980 0.02 2 534 52 52 LYS HB3 H 1.770 0.02 2 535 52 52 LYS C C 176.897 0.20 1 536 52 52 LYS CA C 56.616 0.20 1 537 52 52 LYS CB C 32.675 0.20 1 538 52 52 LYS CG C 24.626 0.20 1 539 52 52 LYS CD C 28.926 0.20 1 540 52 52 LYS N N 121.181 0.20 1 541 53 53 GLN H H 8.328 0.02 1 542 53 53 GLN HA H 4.190 0.02 1 543 53 53 GLN HB2 H 1.951 0.02 2 544 53 53 GLN HB3 H 1.951 0.02 2 545 53 53 GLN HG2 H 2.269 0.02 2 546 53 53 GLN HG3 H 2.269 0.02 2 547 53 53 GLN C C 176.333 0.20 1 548 53 53 GLN CA C 56.241 0.20 1 549 53 53 GLN CB C 29.208 0.20 1 550 53 53 GLN CG C 33.884 0.20 1 551 53 53 GLN N N 120.263 0.20 1 552 54 54 GLU H H 8.437 0.02 1 553 54 54 GLU HA H 4.125 0.02 1 554 54 54 GLU HB2 H 1.867 0.02 2 555 54 54 GLU HB3 H 1.867 0.02 2 556 54 54 GLU HG2 H 2.113 0.02 2 557 54 54 GLU HG3 H 2.113 0.02 2 558 54 54 GLU C C 176.641 0.20 1 559 54 54 GLU CA C 57.266 0.20 1 560 54 54 GLU CB C 30.259 0.20 1 561 54 54 GLU CG C 36.269 0.20 1 562 54 54 GLU N N 121.394 0.20 1 563 55 55 HIS H H 8.358 0.02 1 564 55 55 HIS HA H 4.549 0.02 1 565 55 55 HIS HB2 H 3.048 0.02 2 566 55 55 HIS HB3 H 3.048 0.02 2 567 55 55 HIS C C 175.429 0.20 1 568 55 55 HIS CA C 56.200 0.20 1 569 55 55 HIS CB C 30.400 0.20 1 570 55 55 HIS N N 119.411 0.20 1 571 56 56 LEU H H 8.136 0.02 1 572 56 56 LEU HA H 4.218 0.02 1 573 56 56 LEU HB2 H 1.526 0.02 2 574 56 56 LEU HB3 H 1.526 0.02 2 575 56 56 LEU HG H 1.526 0.02 1 576 56 56 LEU HD1 H 0.774 0.02 1 577 56 56 LEU HD1 H 0.774 0.02 1 578 56 56 LEU HD1 H 0.774 0.02 1 579 56 56 LEU C C 177.328 0.20 1 580 56 56 LEU CA C 55.436 0.20 1 581 56 56 LEU CB C 42.159 0.20 1 582 56 56 LEU CG C 26.744 0.20 1 583 56 56 LEU CD1 C 23.407 0.20 2 584 56 56 LEU CD2 C 24.800 0.20 2 585 56 56 LEU N N 122.756 0.20 1 586 57 57 ASN H H 8.453 0.02 1 587 57 57 ASN HA H 4.585 0.02 1 588 57 57 ASN HB2 H 2.757 0.02 2 589 57 57 ASN HB3 H 2.757 0.02 2 590 57 57 ASN C C 176.014 0.20 1 591 57 57 ASN CA C 53.493 0.20 1 592 57 57 ASN CB C 38.732 0.20 1 593 57 57 ASN N N 119.024 0.20 1 594 58 58 GLY H H 8.377 0.02 1 595 58 58 GLY HA2 H 3.852 0.02 2 596 58 58 GLY HA3 H 3.852 0.02 2 597 58 58 GLY C C 174.217 0.20 1 598 58 58 GLY CA C 45.821 0.20 1 599 58 58 GLY N N 109.430 0.20 1 600 59 59 ALA H H 8.076 0.02 1 601 59 59 ALA HA H 4.208 0.02 1 602 59 59 ALA HB H 1.321 0.02 1 603 59 59 ALA C C 177.942 0.20 1 604 59 59 ALA CA C 52.776 0.20 1 605 59 59 ALA CB C 19.101 0.20 1 606 59 59 ALA N N 123.425 0.20 1 607 60 60 LEU H H 8.053 0.02 1 608 60 60 LEU HA H 4.181 0.02 1 609 60 60 LEU HB2 H 1.527 0.02 2 610 60 60 LEU HB3 H 1.527 0.02 2 611 60 60 LEU HG H 1.440 0.02 1 612 60 60 LEU HD1 H 0.797 0.02 2 613 60 60 LEU HD2 H 0.797 0.02 2 614 60 60 LEU C C 177.239 0.20 1 615 60 60 LEU CA C 55.200 0.20 1 616 60 60 LEU CB C 42.041 0.20 1 617 60 60 LEU CD1 C 23.558 0.20 2 618 60 60 LEU CD2 C 23.558 0.20 2 619 60 60 LEU N N 120.201 0.20 1 620 61 61 ARG H H 8.055 0.02 1 621 61 61 ARG HA H 4.152 0.02 1 622 61 61 ARG HB2 H 1.604 0.02 2 623 61 61 ARG HB3 H 1.604 0.02 2 624 61 61 ARG HG2 H 1.381 0.02 2 625 61 61 ARG HG3 H 1.381 0.02 2 626 61 61 ARG HD2 H 3.051 0.02 2 627 61 61 ARG HD3 H 3.050 0.02 2 628 61 61 ARG C C 175.926 0.20 1 629 61 61 ARG CA C 56.384 0.20 1 630 61 61 ARG CB C 30.766 0.20 1 631 61 61 ARG CG C 26.905 0.20 1 632 61 61 ARG N N 120.969 0.20 1 633 62 62 TYR H H 8.130 0.02 1 634 62 62 TYR HA H 4.507 0.02 1 635 62 62 TYR HB2 H 2.974 0.02 2 636 62 62 TYR HB3 H 2.844 0.02 2 637 62 62 TYR C C 175.745 0.20 1 638 62 62 TYR CA C 58.135 0.20 1 639 62 62 TYR CB C 38.658 0.20 1 640 62 62 TYR N N 120.720 0.20 1 641 63 63 ILE H H 7.966 0.02 1 642 63 63 ILE HA H 3.974 0.02 1 643 63 63 ILE HB H 1.732 0.02 1 644 63 63 ILE HG12 H 1.355 0.02 2 645 63 63 ILE HG13 H 1.355 0.02 2 646 63 63 ILE HG2 H 0.780 0.02 1 647 63 63 ILE HD1 H 1.050 0.02 1 648 63 63 ILE C C 175.686 0.20 1 649 63 63 ILE CA C 61.400 0.20 1 650 63 63 ILE CB C 38.766 0.20 1 651 63 63 ILE CG1 C 27.621 0.20 1 652 63 63 ILE CG2 C 17.499 0.20 1 653 63 63 ILE N N 122.419 0.20 1 654 64 64 ASN H H 8.388 0.02 1 655 64 64 ASN HA H 4.574 0.02 1 656 64 64 ASN HB2 H 2.776 0.02 2 657 64 64 ASN HB3 H 2.690 0.02 2 658 64 64 ASN C C 175.491 0.20 1 659 64 64 ASN CA C 53.294 0.20 1 660 64 64 ASN CB C 38.731 0.20 1 661 64 64 ASN N N 121.968 0.20 1 662 65 65 GLU H H 8.481 0.02 1 663 65 65 GLU HA H 4.135 0.02 1 664 65 65 GLU HB2 H 1.925 0.02 2 665 65 65 GLU HB3 H 1.925 0.02 2 666 65 65 GLU HG2 H 2.197 0.02 2 667 65 65 GLU HG3 H 2.197 0.02 2 668 65 65 GLU C C 176.882 0.20 1 669 65 65 GLU CA C 57.584 0.20 1 670 65 65 GLU CB C 30.100 0.20 1 671 65 65 GLU CG C 36.300 0.20 1 672 65 65 GLU N N 122.221 0.20 1 673 66 66 LYS H H 8.253 0.02 1 674 66 66 LYS HA H 4.096 0.02 1 675 66 66 LYS HB2 H 1.781 0.02 2 676 66 66 LYS HB3 H 1.781 0.02 2 677 66 66 LYS HG2 H 1.394 0.02 2 678 66 66 LYS HG3 H 1.394 0.02 2 679 66 66 LYS HD2 H 1.745 0.02 2 680 66 66 LYS HD3 H 1.745 0.02 2 681 66 66 LYS C C 177.277 0.20 1 682 66 66 LYS CA C 56.942 0.20 1 683 66 66 LYS CB C 32.649 0.20 1 684 66 66 LYS CG C 24.781 0.20 1 685 66 66 LYS N N 121.032 0.20 1 686 67 67 GLU H H 8.254 0.02 1 687 67 67 GLU HA H 4.111 0.02 1 688 67 67 GLU HB2 H 1.918 0.02 2 689 67 67 GLU HB3 H 1.918 0.02 2 690 67 67 GLU HG2 H 2.190 0.02 2 691 67 67 GLU HG3 H 2.190 0.02 2 692 67 67 GLU C C 176.773 0.20 1 693 67 67 GLU CA C 57.229 0.20 1 694 67 67 GLU CB C 30.052 0.20 1 695 67 67 GLU CG C 36.297 0.20 1 696 67 67 GLU N N 121.526 0.20 1 697 68 68 ALA H H 8.179 0.02 1 698 68 68 ALA HA H 4.123 0.02 1 699 68 68 ALA HB H 1.389 0.02 1 700 68 68 ALA C C 178.175 0.20 1 701 68 68 ALA CA C 53.009 0.20 1 702 68 68 ALA CB C 19.500 0.20 1 703 68 68 ALA N N 123.949 0.20 1 704 69 69 GLU H H 8.174 0.02 1 705 69 69 GLU HA H 4.115 0.02 1 706 69 69 GLU HB2 H 1.929 0.02 2 707 69 69 GLU HB3 H 1.929 0.02 2 708 69 69 GLU HG2 H 2.186 0.02 2 709 69 69 GLU HG3 H 2.186 0.02 2 710 69 69 GLU C C 176.735 0.20 1 711 69 69 GLU CA C 57.007 0.20 1 712 69 69 GLU CB C 30.306 0.20 1 713 69 69 GLU CG C 36.348 0.20 1 714 69 69 GLU N N 119.487 0.20 1 715 70 70 ARG H H 8.207 0.02 1 716 70 70 ARG HA H 4.188 0.02 1 717 70 70 ARG HB2 H 1.750 0.02 2 718 70 70 ARG HB3 H 1.750 0.02 2 719 70 70 ARG HG2 H 1.549 0.02 2 720 70 70 ARG HG3 H 1.549 0.02 2 721 70 70 ARG HD2 H 3.130 0.02 2 722 70 70 ARG HD3 H 3.130 0.02 2 723 70 70 ARG C C 176.431 0.20 1 724 70 70 ARG CA C 56.800 0.20 1 725 70 70 ARG CB C 30.300 0.20 1 726 70 70 ARG CG C 27.090 0.20 1 727 70 70 ARG CD C 43.334 0.20 1 728 70 70 ARG N N 122.146 0.20 1 729 71 71 LYS H H 8.333 0.02 1 730 71 71 LYS HA H 4.097 0.02 1 731 71 71 LYS C C 176.896 0.20 1 732 71 71 LYS CA C 56.482 0.20 1 733 71 71 LYS CB C 32.946 0.20 1 734 71 71 LYS CG C 24.651 0.20 1 735 71 71 LYS CD C 29.246 0.20 1 736 71 71 LYS N N 122.780 0.20 1 737 72 72 GLU H H 8.418 0.02 1 738 72 72 GLU HA H 4.154 0.02 1 739 72 72 GLU HB2 H 1.966 0.02 2 740 72 72 GLU HB3 H 1.966 0.02 2 741 72 72 GLU HG2 H 2.146 0.02 2 742 72 72 GLU HG3 H 2.290 0.02 2 743 72 72 GLU C C 177.351 0.20 1 744 72 72 GLU CA C 57.656 0.20 1 745 72 72 GLU CB C 30.766 0.20 1 746 72 72 GLU CG C 36.400 0.20 1 747 72 72 GLU N N 121.781 0.20 1 748 73 73 LYS H H 8.114 0.02 1 749 73 73 LYS HA H 4.196 0.02 1 750 73 73 LYS HB2 H 1.736 0.02 2 751 73 73 LYS HB3 H 1.736 0.02 2 752 73 73 LYS HG2 H 1.371 0.02 2 753 73 73 LYS HG3 H 1.371 0.02 2 754 73 73 LYS C C 176.781 0.20 1 755 73 73 LYS CA C 56.560 0.20 1 756 73 73 LYS CB C 33.069 0.20 1 757 73 73 LYS CG C 24.617 0.20 1 758 73 73 LYS CD C 28.980 0.20 1 759 73 73 LYS N N 120.687 0.20 1 760 74 74 GLU H H 8.426 0.02 1 761 74 74 GLU HA H 4.151 0.02 1 762 74 74 GLU HB2 H 1.987 0.02 2 763 74 74 GLU HB3 H 1.860 0.02 2 764 74 74 GLU HG2 H 2.219 0.02 2 765 74 74 GLU HG3 H 2.219 0.02 2 766 74 74 GLU C C 176.248 0.20 1 767 74 74 GLU CA C 56.797 0.20 1 768 74 74 GLU CB C 30.230 0.20 1 769 74 74 GLU CG C 36.414 0.20 1 770 74 74 GLU N N 122.178 0.20 1 771 75 75 ALA H H 8.242 0.02 1 772 75 75 ALA HA H 4.220 0.02 1 773 75 75 ALA HB H 1.332 0.02 1 774 75 75 ALA C C 177.661 0.20 1 775 75 75 ALA CA C 52.518 0.20 1 776 75 75 ALA CB C 19.362 0.20 1 777 75 75 ALA N N 124.344 0.20 1 778 76 76 GLU H H 8.332 0.02 1 779 76 76 GLU HA H 4.185 0.02 1 780 76 76 GLU HB2 H 2.023 0.02 2 781 76 76 GLU HB3 H 1.858 0.02 2 782 76 76 GLU HG2 H 2.217 0.02 2 783 76 76 GLU HG3 H 2.217 0.02 2 784 76 76 GLU C C 175.702 0.20 1 785 76 76 GLU CA C 56.708 0.20 1 786 76 76 GLU CB C 30.382 0.20 1 787 76 76 GLU CG C 36.398 0.20 1 788 76 76 GLU N N 120.588 0.20 1 789 77 77 GLN H H 7.954 0.02 1 790 77 77 GLN HA H 4.190 0.02 1 791 77 77 GLN HB2 H 1.951 0.02 2 792 77 77 GLN HB3 H 1.951 0.02 2 793 77 77 GLN HG2 H 2.269 0.02 2 794 77 77 GLN HG3 H 2.269 0.02 2 795 77 77 GLN C C 180.500 0.20 1 796 77 77 GLN CA C 57.350 0.20 1 797 77 77 GLN CB C 29.008 0.20 1 798 77 77 GLN CG C 33.884 0.20 1 799 77 77 GLN N N 125.920 0.20 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30391 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># PEAKLIST_VERSION 1.1 >># PEAKLIST_DIMENSION 2 >># 2016-06-18T14:03:26 jzajicek >># DU=/nmr/jzajicek, USER=jzajicek@nmr800a.chem.nd.edu, NAME=VEK75-DL, EXPNO=2, PROCNO=1 >># F2 peak picking range ( ppm ) >># 2 F1P=8.7651, 2 F2P=6.5941 >># F1 peak picking range ( ppm ) >># 1 F1P=126.8518, 1 F2P=108.7301 >># MI=0.03653136 (= 680741.116389), MAXI=1.0 (= 1.863443125E7) >># PEAK RESOL.=1, INTERPOL. TYPE=PARABOLIC, DIAG. GAP=-1, MAX. # PEAKS=400 >> >> # F2# F1# F2[ppm] F1[ppm] Intensity Annotation >> >> 0 374.5 309.1 8.2723 123.6680 855749.30 >> 1 344.7 623.4 8.4324 114.4565 863999.02 >> 2 365.7 455.1 8.3195 119.3880 864630.44 >> 3 358.7 458.3 8.3571 119.2938 958929.86 >> 4 436.8 361.3 7.9377 122.1377 1212973.97 >> 5 422.9 283.9 8.0120 124.4055 1374538.42 >> 6 354.9 798.2 8.3773 109.3349 2006388.96 >> 7 340.9 470.9 8.4529 118.9270 3124135.84 >> 8 358.6 413.5 8.3576 120.6091 3175727.09 >> 9 399.9 343.4 8.1360 122.6626 3282687.49 >> 10 346.0 416.2 8.4253 120.5284 3735802.94 >> 11 380.0 480.5 8.2427 118.6436 3766645.50 >> 12 411.0 590.9 8.0763 115.4106 3954802.85 >> 13 364.2 428.5 8.3277 120.1691 4386860.12 >> 14 389.3 357.6 8.1926 122.2467 4747238.71 >> 15 404.1 412.9 8.1130 120.6256 4751302.68 >> 16 317.4 386.7 8.5791 121.3934 4982982.98 >> 17 394.1 409.1 8.1671 120.7373 5072282.81 >> 18 382.3 359.1 8.2304 122.2031 5177699.29 >> 19 361.8 375.5 8.3402 121.7202 5466414.46 >> 20 450.3 445.7 7.8651 119.6634 5652082.11 >> 21 427.1 435.6 7.9895 119.9615 5747808.94 >> 22 347.3 239.7 8.4183 125.7008 5768958.74 >> 23 389.9 444.5 8.1894 119.6983 5865310.45 >> 24 424.7 359.4 8.0024 122.1937 5955636.03 >> 25 381.8 402.7 8.2331 120.9242 5999898.37 >> 26 409.3 457.6 8.0855 119.3158 6000387.09 >> 27 409.3 427.3 8.0854 120.2028 6037613.66 >> 28 411.0 320.5 8.0762 123.3320 6106327.36 >> 29 399.9 334.5 8.1357 122.9243 6238252.57 >> 30 353.0 370.3 8.3876 121.8751 6282496.42 >> 31 343.8 389.8 8.4369 121.3010 6559515.95 >> 32 421.8 399.1 8.0184 121.0294 6568150.10 >> 33 418.8 433.4 8.0343 120.0250 6754093.92 >> 34 414.4 619.0 8.0580 114.5847 6769969.71 >> 35 335.7 361.6 8.4808 122.1278 6774469.22 >> 36 401.0 412.9 8.1299 120.6269 6784486.04 >> 37 384.0 420.5 8.2213 120.4022 6851822.92 >> 38 415.0 404.4 8.0545 120.8759 6956020.27 >> 39 355.1 467.2 8.3767 119.0332 7180276.60 >> 40 415.8 431.5 8.0503 120.0796 7338247.86 >> 41 434.0 416.5 7.9525 120.5208 7463681.14 >> 42 394.9 430.0 8.1626 120.1250 7548635.75 >> 43 431.4 354.9 7.9664 122.3258 7563788.45 >> 44 417.1 418.5 8.0433 120.4614 7664578.55 >> 45 378.2 401.9 8.2524 120.9475 7689292.50 >> 46 408.4 392.7 8.0902 121.2161 7708970.35 >> 47 393.9 397.1 8.1678 121.0874 7722302.74 >> 48 416.3 490.0 8.0475 118.3663 7860284.09 >> 49 402.1 468.6 8.1238 118.9944 7883119.23 >> 50 385.8 455.2 8.2113 119.3857 7889156.32 >> 51 380.6 325.5 8.2397 123.1863 8025429.47 >> 52 365.8 343.4 8.3192 122.6624 8586499.24 >> 53 438.3 415.2 7.9294 120.5578 8714394.38 >> 54 397.4 307.9 8.1494 123.7017 8741597.02 >> 55 393.0 455.3 8.1731 119.3842 8828316.89 >> 56 377.9 385.4 8.2541 121.4326 8849301.15 >> 57 427.3 324.7 7.9884 123.2100 8900960.26 >> 58 386.9 363.9 8.2056 122.0621 9095506.22 >> 59 347.2 376.1 8.4188 121.7043 9141218.67 >> 60 327.7 276.0 8.5237 124.6375 9160104.34 >> 61 361.1 318.7 8.3442 123.3865 9300843.39 >> 62 375.7 386.2 8.2660 121.4067 10150785.71 >> 63 392.1 302.7 8.1775 123.8550 10485500.83 >> 64 426.1 413.6 7.9953 120.6059 10794163.08 >> 65 434.2 237.1 7.9517 125.7765 11088864.01 >> 66 345.8 363.1 8.4262 122.0846 11138955.03 >> 67 370.0 399.5 8.2962 121.0171 11577959.14 >> 68 363.4 417.4 8.3319 120.4943 11699212.05 >> 69 380.2 289.2 8.2416 124.2509 12932623.84 >> 70 330.5 391.1 8.5084 121.2642 6105547.62 >> 71 365.4 411.2 8.3213 120.6749 7383623.12 >> 72 343.7 442.0 8.4377 119.7726 482034.25 >> 73 424.9 409.3 8.0017 120.7324 8084444.50 >> 74 395.9 454.0 8.1574 119.4212 5373392.12 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 11 ppm . . . 4.703 . . 30391 1 >> 2 . . N 15 N . . 30 ppm . . . 117.6 . . 30391 1 >> >> stop_ >> >>save_ >> ; save_