data_26995 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A consensus homeodomain ; _BMRB_accession_number 26995 _BMRB_flat_file_name bmr26995.str _Entry_type original _Submission_date 2017-01-15 _Accession_date 2017-01-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments for a homeodomain designed using consensus sequence information' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sternke Matt . . 2 Barrick Doug . . 3 Tripp Katherine . . 4 Majumdar Ananya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 329 "13C chemical shifts" 249 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-31 original BMRB . stop_ _Original_release_date 2017-01-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Assigned Chemical Shifts for a consensus homeodomain ; _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 Tripp Katherine W. . 2 Sternke Matt . . 3 Majumdar Ananya . . 4 Barrick Doug . . 5 Tripp Katherine W. . 6 Sternke Matt . . 7 Majumdar Ananya . . 8 Barrick Doug . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword consensus homeodomain stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name chd _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Consensus homeomdomain, subunit 1' $Consensus_homeomdomain 'Consensus homeomdomain, subunit 2' $Consensus_homeomdomain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Consensus_homeomdomain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Consensus_homeomdomain _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MGSRRKRTTFTKEQLEELEE LFEKNRYPSAEEREELAKKL GLTERQVKVWFQNRRAKEKK HHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 GLY 3 1 SER 4 2 ARG 5 3 ARG 6 4 LYS 7 5 ARG 8 6 THR 9 7 THR 10 8 PHE 11 9 THR 12 10 LYS 13 11 GLU 14 12 GLN 15 13 LEU 16 14 GLU 17 15 GLU 18 16 LEU 19 17 GLU 20 18 GLU 21 19 LEU 22 20 PHE 23 21 GLU 24 22 LYS 25 23 ASN 26 24 ARG 27 25 TYR 28 26 PRO 29 27 SER 30 28 ALA 31 29 GLU 32 30 GLU 33 31 ARG 34 32 GLU 35 33 GLU 36 34 LEU 37 35 ALA 38 36 LYS 39 37 LYS 40 38 LEU 41 39 GLY 42 40 LEU 43 41 THR 44 42 GLU 45 43 ARG 46 44 GLN 47 45 VAL 48 46 LYS 49 47 VAL 50 48 TRP 51 49 PHE 52 50 GLN 53 51 ASN 54 52 ARG 55 53 ARG 56 54 ALA 57 55 LYS 58 56 GLU 59 57 LYS 60 58 LYS 61 59 HIS 62 60 HIS 63 61 HIS 64 62 HIS 65 63 HIS 66 64 HIS 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 $Consensus_homeomdomain . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Consensus_homeomdomain 'recombinant technology' . Escherichia coli . pET24 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Consensus_homeomdomain 400 uM 300 500 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 25 mM . . 'natural abundance' 'potassium chloride' 150 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)N_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)N' _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 pH 7.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D (H)CC(CO)NH-TOCSY' '3D H(CCCO)NH-TOCSY' '3D HN(CA)N' 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 'Consensus homeomdomain, subunit 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 2 4 ARG HA H 4.294 0.000 1 2 2 4 ARG HB2 H 1.765 0.015 2 3 2 4 ARG HB3 H 1.765 0.015 2 4 2 4 ARG HD2 H 3.189 0.000 2 5 2 4 ARG HD3 H 3.189 0.000 2 6 2 4 ARG C C 176.152 0.000 1 7 2 4 ARG CA C 56.061 0.111 1 8 2 4 ARG CB C 30.743 0.043 1 9 2 4 ARG CG C 27.010 0.000 1 10 2 4 ARG CD C 43.193 0.000 1 11 3 5 ARG H H 8.454 0.002 1 12 3 5 ARG HA H 4.194 0.006 1 13 3 5 ARG HB2 H 1.697 0.018 2 14 3 5 ARG HB3 H 1.697 0.018 2 15 3 5 ARG HG2 H 1.366 0.000 2 16 3 5 ARG HG3 H 1.366 0.000 2 17 3 5 ARG HD2 H 2.957 0.000 2 18 3 5 ARG HD3 H 2.957 0.000 2 19 3 5 ARG CA C 56.690 0.079 1 20 3 5 ARG CB C 32.810 0.034 1 21 3 5 ARG CG C 24.635 0.000 1 22 3 5 ARG CD C 41.991 0.000 1 23 3 5 ARG N N 123.739 0.021 1 24 4 6 LYS H H 8.159 0.005 1 25 4 6 LYS HA H 4.301 0.000 1 26 4 6 LYS HB2 H 1.759 0.014 2 27 4 6 LYS HB3 H 1.759 0.014 2 28 4 6 LYS HG2 H 1.427 0.000 2 29 4 6 LYS HG3 H 1.427 0.000 2 30 4 6 LYS HE2 H 2.982 0.000 2 31 4 6 LYS HE3 H 2.982 0.000 2 32 4 6 LYS C C 176.433 0.000 1 33 4 6 LYS CA C 56.202 0.123 1 34 4 6 LYS CB C 32.977 0.093 1 35 4 6 LYS CG C 24.746 0.000 1 36 4 6 LYS CD C 29.444 0.000 1 37 4 6 LYS CE C 41.913 0.000 1 38 4 6 LYS N N 119.447 0.024 1 39 5 7 ARG H H 8.518 0.003 1 40 5 7 ARG HA H 4.405 0.004 1 41 5 7 ARG HB2 H 1.798 0.011 2 42 5 7 ARG HB3 H 1.798 0.011 2 43 5 7 ARG HG2 H 1.640 0.000 2 44 5 7 ARG HG3 H 1.640 0.000 2 45 5 7 ARG HD2 H 3.188 0.000 2 46 5 7 ARG HD3 H 3.188 0.000 2 47 5 7 ARG C C 176.347 0.014 1 48 5 7 ARG CA C 55.973 0.068 1 49 5 7 ARG CB C 31.066 0.012 1 50 5 7 ARG CG C 26.951 0.000 1 51 5 7 ARG CD C 43.405 0.000 1 52 5 7 ARG N N 123.396 0.009 1 53 6 8 THR H H 8.432 0.007 1 54 6 8 THR HA H 4.295 0.007 1 55 6 8 THR HB H 4.082 0.005 1 56 6 8 THR HG2 H 1.024 0.000 1 57 6 8 THR C C 174.095 0.000 1 58 6 8 THR CA C 62.107 0.099 1 59 6 8 THR CB C 69.579 0.000 1 60 6 8 THR CG2 C 21.252 0.000 1 61 6 8 THR N N 117.361 0.022 1 62 7 9 THR H H 8.164 0.004 1 63 7 9 THR HA H 4.297 0.002 1 64 7 9 THR HB H 4.072 0.001 1 65 7 9 THR HG2 H 1.087 0.000 1 66 7 9 THR C C 173.768 0.000 1 67 7 9 THR CA C 61.270 0.133 1 68 7 9 THR CB C 69.889 0.140 1 69 7 9 THR CG2 C 21.208 0.000 1 70 7 9 THR N N 118.345 0.025 1 71 8 10 PHE H H 8.253 0.001 1 72 8 10 PHE HA H 5.024 0.003 1 73 8 10 PHE HB2 H 2.757 0.003 1 74 8 10 PHE HB3 H 3.252 0.004 1 75 8 10 PHE C C 176.495 0.000 1 76 8 10 PHE CA C 56.317 0.140 1 77 8 10 PHE CB C 40.334 0.081 1 78 8 10 PHE N N 122.462 0.013 1 79 9 11 THR H H 8.941 0.002 1 80 9 11 THR HA H 4.777 0.001 1 81 9 11 THR HB H 4.430 0.001 1 82 9 11 THR HG2 H 1.317 0.000 1 83 9 11 THR C C 174.968 0.000 1 84 9 11 THR CA C 60.430 0.125 1 85 9 11 THR CB C 71.104 0.067 1 86 9 11 THR CG2 C 21.817 0.000 1 87 9 11 THR N N 112.943 0.007 1 88 10 12 LYS H H 8.934 0.001 1 89 10 12 LYS HA H 3.961 0.001 1 90 10 12 LYS HB2 H 1.774 0.000 1 91 10 12 LYS HB3 H 1.959 0.000 1 92 10 12 LYS HG2 H 1.414 0.000 2 93 10 12 LYS HG3 H 1.414 0.000 2 94 10 12 LYS HD2 H 1.724 0.000 2 95 10 12 LYS HD3 H 1.724 0.000 2 96 10 12 LYS HE2 H 3.002 0.000 2 97 10 12 LYS HE3 H 3.002 0.000 2 98 10 12 LYS C C 178.622 0.000 1 99 10 12 LYS CA C 59.748 0.207 1 100 10 12 LYS CB C 32.455 0.083 1 101 10 12 LYS CG C 24.394 0.000 1 102 10 12 LYS CD C 29.468 0.000 1 103 10 12 LYS CE C 42.069 0.000 1 104 10 12 LYS N N 121.487 0.009 1 105 11 13 GLU H H 8.842 0.002 1 106 11 13 GLU HA H 4.052 0.002 1 107 11 13 GLU HB2 H 1.998 0.007 2 108 11 13 GLU HB3 H 1.998 0.007 2 109 11 13 GLU HG2 H 2.257 0.000 1 110 11 13 GLU HG3 H 2.478 0.000 1 111 11 13 GLU C C 179.579 0.000 1 112 11 13 GLU CA C 60.423 0.068 1 113 11 13 GLU CB C 28.702 0.031 1 114 11 13 GLU CG C 37.378 0.000 1 115 11 13 GLU N N 117.750 0.019 1 116 12 14 GLN H H 7.728 0.002 1 117 12 14 GLN HA H 3.865 0.000 1 118 12 14 GLN HB2 H 1.498 0.000 1 119 12 14 GLN HB3 H 2.651 0.043 1 120 12 14 GLN HG2 H 2.313 0.000 2 121 12 14 GLN HG3 H 2.313 0.000 2 122 12 14 GLN C C 177.632 0.000 1 123 12 14 GLN CA C 58.816 0.036 1 124 12 14 GLN CB C 27.671 0.150 1 125 12 14 GLN CG C 34.798 0.000 1 126 12 14 GLN N N 118.524 0.015 1 127 13 15 LEU H H 8.317 0.001 1 128 13 15 LEU HA H 3.588 0.013 1 129 13 15 LEU HB2 H 1.534 0.004 1 130 13 15 LEU HB3 H 1.843 0.009 1 131 13 15 LEU HD1 H 0.900 0.000 2 132 13 15 LEU HD2 H 0.900 0.000 2 133 13 15 LEU C C 178.855 0.000 1 134 13 15 LEU CA C 57.766 0.111 1 135 13 15 LEU CB C 41.433 0.070 1 136 13 15 LEU CG C 26.902 0.000 1 137 13 15 LEU CD1 C 25.114 0.000 1 138 13 15 LEU CD2 C 23.384 0.000 1 139 13 15 LEU N N 117.382 0.013 1 140 14 16 GLU H H 8.091 0.002 1 141 14 16 GLU HA H 3.903 0.001 1 142 14 16 GLU HB2 H 2.030 0.033 2 143 14 16 GLU HB3 H 2.030 0.033 2 144 14 16 GLU HG2 H 2.226 0.000 1 145 14 16 GLU HG3 H 2.495 0.000 1 146 14 16 GLU C C 179.501 0.000 1 147 14 16 GLU CA C 59.288 0.246 1 148 14 16 GLU CB C 29.219 0.118 1 149 14 16 GLU CG C 36.580 0.000 1 150 14 16 GLU N N 117.774 0.015 1 151 15 17 GLU H H 7.349 0.002 1 152 15 17 GLU HA H 4.060 0.001 1 153 15 17 GLU HB2 H 2.069 0.001 2 154 15 17 GLU HB3 H 2.069 0.001 2 155 15 17 GLU HG2 H 2.312 0.000 2 156 15 17 GLU HG3 H 2.312 0.000 2 157 15 17 GLU C C 179.507 0.000 1 158 15 17 GLU CA C 59.679 0.137 1 159 15 17 GLU CB C 29.505 0.157 1 160 15 17 GLU CG C 36.170 0.000 1 161 15 17 GLU N N 118.821 0.014 1 162 16 18 LEU H H 8.026 0.002 1 163 16 18 LEU HA H 3.554 0.001 1 164 16 18 LEU HB2 H -1.101 0.001 1 165 16 18 LEU HB3 H 0.606 0.001 1 166 16 18 LEU HG H 0.374 0.000 1 167 16 18 LEU HD1 H -0.701 0.000 2 168 16 18 LEU HD2 H -0.701 0.000 2 169 16 18 LEU C C 177.586 0.000 1 170 16 18 LEU CA C 58.769 0.047 1 171 16 18 LEU CB C 38.004 0.102 1 172 16 18 LEU CG C 26.120 0.000 1 173 16 18 LEU CD1 C 23.618 0.000 2 174 16 18 LEU CD2 C 23.618 0.000 2 175 16 18 LEU N N 123.095 0.016 1 176 17 19 GLU H H 8.105 0.002 1 177 17 19 GLU HA H 4.233 0.001 1 178 17 19 GLU HB2 H 2.051 0.001 2 179 17 19 GLU HB3 H 2.051 0.001 2 180 17 19 GLU HG2 H 2.429 0.000 2 181 17 19 GLU HG3 H 2.429 0.000 2 182 17 19 GLU C C 179.314 0.000 1 183 17 19 GLU CA C 58.946 0.031 1 184 17 19 GLU CB C 28.931 0.115 1 185 17 19 GLU CG C 34.718 0.000 1 186 17 19 GLU N N 117.462 0.014 1 187 18 20 GLU H H 7.899 0.003 1 188 18 20 GLU HA H 4.088 0.015 1 189 18 20 GLU HB2 H 2.169 0.030 2 190 18 20 GLU HB3 H 2.169 0.030 2 191 18 20 GLU HG2 H 2.426 0.000 2 192 18 20 GLU HG3 H 2.426 0.000 2 193 18 20 GLU C C 179.340 0.000 1 194 18 20 GLU CA C 59.296 0.164 1 195 18 20 GLU CB C 29.315 0.070 1 196 18 20 GLU CG C 36.530 0.000 1 197 18 20 GLU N N 119.317 0.014 1 198 19 21 LEU H H 7.723 0.003 1 199 19 21 LEU HA H 4.394 0.001 1 200 19 21 LEU HB2 H 1.757 0.001 1 201 19 21 LEU HB3 H 2.184 0.001 1 202 19 21 LEU HG H 1.098 0.000 1 203 19 21 LEU HD1 H 0.929 0.000 2 204 19 21 LEU HD2 H 0.929 0.000 2 205 19 21 LEU C C 177.614 0.000 1 206 19 21 LEU CA C 57.741 0.187 1 207 19 21 LEU CB C 40.259 0.055 1 208 19 21 LEU CG C 26.042 0.000 1 209 19 21 LEU CD1 C 23.255 0.000 2 210 19 21 LEU CD2 C 23.255 0.000 2 211 19 21 LEU N N 119.834 0.063 1 212 20 22 PHE H H 8.737 0.003 1 213 20 22 PHE HA H 4.390 0.006 1 214 20 22 PHE HB2 H 3.264 0.008 2 215 20 22 PHE HB3 H 3.264 0.008 2 216 20 22 PHE C C 175.972 0.000 1 217 20 22 PHE CA C 61.792 0.125 1 218 20 22 PHE CB C 38.888 0.078 1 219 20 22 PHE N N 120.832 0.015 1 220 21 23 GLU H H 8.013 0.004 1 221 21 23 GLU HA H 3.902 0.000 1 222 21 23 GLU HB2 H 2.143 0.008 2 223 21 23 GLU HB3 H 2.143 0.008 2 224 21 23 GLU HG2 H 2.458 0.000 2 225 21 23 GLU HG3 H 2.458 0.000 2 226 21 23 GLU C C 177.867 0.000 1 227 21 23 GLU CA C 58.510 0.060 1 228 21 23 GLU CB C 29.610 0.095 1 229 21 23 GLU CG C 36.328 0.000 1 230 21 23 GLU N N 114.369 0.015 1 231 22 24 LYS H H 7.457 0.002 1 232 22 24 LYS HA H 4.263 0.002 1 233 22 24 LYS HB2 H 1.969 0.002 2 234 22 24 LYS HB3 H 1.969 0.002 2 235 22 24 LYS HD2 H 1.612 0.000 2 236 22 24 LYS HD3 H 1.612 0.000 2 237 22 24 LYS HE2 H 2.997 0.000 2 238 22 24 LYS HE3 H 2.997 0.000 2 239 22 24 LYS C C 177.152 0.000 1 240 22 24 LYS CA C 57.383 0.068 1 241 22 24 LYS CB C 33.651 0.052 1 242 22 24 LYS CG C 24.872 0.000 1 243 22 24 LYS CD C 29.344 0.000 1 244 22 24 LYS CE C 42.187 0.000 1 245 22 24 LYS N N 117.514 0.009 1 246 23 25 ASN H H 8.753 0.002 1 247 23 25 ASN HA H 4.506 0.001 1 248 23 25 ASN HB2 H 2.717 0.003 2 249 23 25 ASN HB3 H 2.717 0.003 2 250 23 25 ASN C C 172.432 0.000 1 251 23 25 ASN CA C 52.559 0.111 1 252 23 25 ASN CB C 38.596 0.040 1 253 23 25 ASN N N 119.721 0.006 1 254 24 26 ARG H H 8.303 0.003 1 255 24 26 ARG HA H 3.834 0.002 1 256 24 26 ARG HB2 H 1.249 0.028 1 257 24 26 ARG HB3 H 1.452 0.006 1 258 24 26 ARG HG2 H 0.563 0.000 2 259 24 26 ARG HG3 H 0.563 0.000 2 260 24 26 ARG HD2 H 2.822 0.000 2 261 24 26 ARG HD3 H 2.822 0.000 2 262 24 26 ARG C C 175.224 0.000 1 263 24 26 ARG CA C 57.412 0.080 1 264 24 26 ARG CB C 31.041 0.042 1 265 24 26 ARG CG C 27.083 0.000 1 266 24 26 ARG CD C 43.564 0.000 1 267 24 26 ARG N N 120.978 0.013 1 268 25 27 TYR H H 7.813 0.002 1 269 25 27 TYR CA C 55.092 0.000 1 270 25 27 TYR CB C 38.971 0.000 1 271 25 27 TYR N N 114.131 0.014 1 272 26 28 PRO HA H 4.462 0.000 1 273 26 28 PRO HB2 H 1.577 0.004 2 274 26 28 PRO HB3 H 1.577 0.004 2 275 26 28 PRO HG2 H 0.233 0.000 1 276 26 28 PRO HG3 H 0.896 0.000 1 277 26 28 PRO HD2 H 3.086 0.000 2 278 26 28 PRO HD3 H 3.086 0.000 2 279 26 28 PRO C C 177.418 0.000 1 280 26 28 PRO CA C 62.602 0.071 1 281 26 28 PRO CB C 31.299 0.076 1 282 26 28 PRO CG C 25.762 0.000 1 283 26 28 PRO CD C 50.667 0.000 1 284 27 29 SER H H 9.347 0.001 1 285 27 29 SER HA H 4.401 0.005 1 286 27 29 SER HB2 H 4.088 0.004 2 287 27 29 SER HB3 H 4.088 0.004 2 288 27 29 SER C C 174.846 0.000 1 289 27 29 SER CA C 57.120 0.072 1 290 27 29 SER CB C 65.630 0.073 1 291 27 29 SER N N 120.378 0.012 1 292 28 30 ALA H H 9.175 0.003 1 293 28 30 ALA HA H 3.824 0.002 1 294 28 30 ALA HB H 1.451 0.002 1 295 28 30 ALA C C 179.819 0.000 1 296 28 30 ALA CA C 56.279 0.150 1 297 28 30 ALA CB C 17.790 0.045 1 298 28 30 ALA N N 123.945 0.015 1 299 29 31 GLU H H 8.746 0.001 1 300 29 31 GLU HA H 4.032 0.011 1 301 29 31 GLU HB2 H 2.026 0.035 2 302 29 31 GLU HB3 H 2.026 0.035 2 303 29 31 GLU HG2 H 2.344 0.000 2 304 29 31 GLU HG3 H 2.344 0.000 2 305 29 31 GLU C C 179.417 0.000 1 306 29 31 GLU CA C 60.339 0.055 1 307 29 31 GLU CB C 29.038 0.096 1 308 29 31 GLU CG C 36.870 0.000 1 309 29 31 GLU N N 117.275 0.016 1 310 30 32 GLU H H 7.739 0.007 1 311 30 32 GLU HA H 4.008 0.001 1 312 30 32 GLU HB2 H 1.780 0.003 1 313 30 32 GLU HB3 H 2.258 0.000 1 314 30 32 GLU HG2 H 2.275 0.000 2 315 30 32 GLU HG3 H 2.275 0.000 2 316 30 32 GLU C C 180.331 0.000 1 317 30 32 GLU CA C 59.112 0.066 1 318 30 32 GLU CB C 30.193 0.042 1 319 30 32 GLU CG C 37.570 0.000 1 320 30 32 GLU N N 120.744 0.048 1 321 31 33 ARG H H 8.776 0.003 1 322 31 33 ARG HA H 3.773 0.001 1 323 31 33 ARG HB2 H 1.613 0.000 1 324 31 33 ARG HB3 H 2.297 0.002 1 325 31 33 ARG HG2 H 0.682 0.000 1 326 31 33 ARG HG3 H 1.956 0.000 1 327 31 33 ARG HD2 H 2.777 0.000 1 328 31 33 ARG HD3 H 3.338 0.000 1 329 31 33 ARG C C 177.904 0.000 1 330 31 33 ARG CA C 60.587 0.006 1 331 31 33 ARG CB C 31.747 0.069 1 332 31 33 ARG CG C 29.305 0.000 1 333 31 33 ARG CD C 43.353 0.000 1 334 31 33 ARG N N 118.398 0.011 1 335 32 34 GLU H H 8.582 0.002 1 336 32 34 GLU HA H 3.928 0.001 1 337 32 34 GLU HB2 H 2.146 0.002 2 338 32 34 GLU HB3 H 2.146 0.002 2 339 32 34 GLU HG2 H 2.316 0.000 2 340 32 34 GLU HG3 H 2.316 0.000 2 341 32 34 GLU C C 178.463 0.000 1 342 32 34 GLU CA C 59.420 0.108 1 343 32 34 GLU CB C 29.370 0.065 1 344 32 34 GLU CG C 35.813 0.000 1 345 32 34 GLU N N 120.128 0.012 1 346 33 35 GLU H H 7.952 0.002 1 347 33 35 GLU HA H 4.023 0.002 1 348 33 35 GLU HB2 H 2.050 0.019 2 349 33 35 GLU HB3 H 2.050 0.019 2 350 33 35 GLU HG2 H 2.324 0.000 2 351 33 35 GLU HG3 H 2.324 0.000 2 352 33 35 GLU C C 179.213 0.000 1 353 33 35 GLU CA C 59.300 0.095 1 354 33 35 GLU CB C 29.235 0.098 1 355 33 35 GLU CG C 36.050 0.000 1 356 33 35 GLU N N 119.205 0.008 1 357 34 36 LEU H H 7.724 0.005 1 358 34 36 LEU HA H 4.173 0.002 1 359 34 36 LEU HB2 H 1.696 0.003 2 360 34 36 LEU HB3 H 1.696 0.003 2 361 34 36 LEU HG H 1.581 0.000 1 362 34 36 LEU HD1 H 0.956 0.000 2 363 34 36 LEU HD2 H 0.956 0.000 2 364 34 36 LEU C C 178.116 0.000 1 365 34 36 LEU CA C 57.528 0.069 1 366 34 36 LEU CB C 41.608 0.058 1 367 34 36 LEU CG C 26.932 0.000 1 368 34 36 LEU CD1 C 23.957 0.000 2 369 34 36 LEU CD2 C 23.957 0.000 2 370 34 36 LEU N N 120.618 0.020 1 371 35 37 ALA H H 8.645 0.002 1 372 35 37 ALA HA H 3.542 0.000 1 373 35 37 ALA HB H 1.328 0.002 1 374 35 37 ALA C C 179.497 0.000 1 375 35 37 ALA CA C 56.135 0.140 1 376 35 37 ALA CB C 17.081 0.049 1 377 35 37 ALA N N 121.244 0.009 1 378 36 38 LYS H H 8.006 0.001 1 379 36 38 LYS HA H 4.069 0.004 1 380 36 38 LYS HB2 H 1.924 0.001 2 381 36 38 LYS HB3 H 1.924 0.001 2 382 36 38 LYS HG2 H 1.491 0.000 2 383 36 38 LYS HG3 H 1.491 0.000 2 384 36 38 LYS HE2 H 2.989 0.000 2 385 36 38 LYS HE3 H 2.989 0.000 2 386 36 38 LYS C C 179.697 0.000 1 387 36 38 LYS CA C 59.194 0.124 1 388 36 38 LYS CB C 32.370 0.045 1 389 36 38 LYS CG C 25.136 0.000 1 390 36 38 LYS CD C 29.013 0.000 1 391 36 38 LYS CE C 41.971 0.000 1 392 36 38 LYS N N 116.238 0.007 1 393 37 39 LYS H H 7.717 0.002 1 394 37 39 LYS HA H 4.025 0.001 1 395 37 39 LYS HB2 H 2.004 0.002 2 396 37 39 LYS HB3 H 2.004 0.002 2 397 37 39 LYS HG2 H 1.468 0.000 2 398 37 39 LYS HG3 H 1.468 0.000 2 399 37 39 LYS HD2 H 1.642 0.041 2 400 37 39 LYS HD3 H 1.642 0.041 2 401 37 39 LYS HE2 H 2.909 0.000 2 402 37 39 LYS HE3 H 2.909 0.000 2 403 37 39 LYS C C 178.389 0.000 1 404 37 39 LYS CA C 59.194 0.092 1 405 37 39 LYS CB C 32.940 0.069 1 406 37 39 LYS CG C 24.915 0.000 1 407 37 39 LYS CD C 29.558 0.000 1 408 37 39 LYS CE C 41.915 0.000 1 409 37 39 LYS N N 120.053 0.014 1 410 38 40 LEU H H 8.056 0.002 1 411 38 40 LEU HA H 4.361 0.001 1 412 38 40 LEU HB2 H 1.489 0.004 2 413 38 40 LEU HB3 H 1.489 0.004 2 414 38 40 LEU HG H 1.629 0.000 1 415 38 40 LEU HD1 H 0.712 0.000 2 416 38 40 LEU HD2 H 0.712 0.000 2 417 38 40 LEU C C 177.554 0.000 1 418 38 40 LEU CA C 54.625 0.089 1 419 38 40 LEU CB C 43.354 0.063 1 420 38 40 LEU CG C 25.913 0.000 1 421 38 40 LEU CD1 C 22.067 0.000 2 422 38 40 LEU CD2 C 22.067 0.000 2 423 38 40 LEU N N 114.314 0.014 1 424 39 41 GLY H H 7.968 0.002 1 425 39 41 GLY HA2 H 3.995 0.002 2 426 39 41 GLY HA3 H 3.995 0.002 2 427 39 41 GLY C C 174.628 0.000 1 428 39 41 GLY CA C 46.499 0.059 1 429 39 41 GLY N N 109.493 0.013 1 430 40 42 LEU H H 8.195 0.001 1 431 40 42 LEU HA H 4.904 0.009 1 432 40 42 LEU HB2 H 1.264 0.010 1 433 40 42 LEU HB3 H 1.708 0.001 1 434 40 42 LEU HD1 H 0.491 0.000 2 435 40 42 LEU HD2 H 0.782 0.000 2 436 40 42 LEU CA C 52.424 0.107 1 437 40 42 LEU CB C 46.488 0.042 1 438 40 42 LEU CG C 26.346 0.000 1 439 40 42 LEU CD1 C 22.759 0.000 2 440 40 42 LEU CD2 C 22.759 0.000 2 441 40 42 LEU N N 120.355 0.006 1 442 41 43 THR H H 8.629 0.002 1 443 41 43 THR HA H 4.714 0.003 1 444 41 43 THR HG2 H 1.282 0.000 1 445 41 43 THR C C 176.187 0.000 1 446 41 43 THR CA C 59.919 0.133 1 447 41 43 THR CB C 70.964 0.100 1 448 41 43 THR CG2 C 21.720 0.000 1 449 41 43 THR N N 109.312 0.013 1 450 42 44 GLU H H 9.275 0.002 1 451 42 44 GLU HA H 3.652 0.002 1 452 42 44 GLU HB2 H 2.071 0.037 2 453 42 44 GLU HB3 H 2.071 0.037 2 454 42 44 GLU HG2 H 2.537 0.000 2 455 42 44 GLU HG3 H 2.537 0.000 2 456 42 44 GLU C C 178.395 0.000 1 457 42 44 GLU CA C 61.168 0.070 1 458 42 44 GLU CB C 28.509 0.141 1 459 42 44 GLU CG C 36.845 0.000 1 460 42 44 GLU N N 122.943 0.011 1 461 43 45 ARG H H 8.306 0.002 1 462 43 45 ARG HA H 3.982 0.003 1 463 43 45 ARG HB2 H 1.955 0.002 2 464 43 45 ARG HB3 H 1.955 0.002 2 465 43 45 ARG HD2 H 3.236 0.000 2 466 43 45 ARG HD3 H 3.236 0.000 2 467 43 45 ARG C C 178.135 0.000 1 468 43 45 ARG CA C 59.364 0.117 1 469 43 45 ARG CB C 29.764 0.046 1 470 43 45 ARG CG C 27.075 0.000 1 471 43 45 ARG CD C 43.147 0.000 1 472 43 45 ARG N N 118.843 0.008 1 473 44 46 GLN H H 7.936 0.001 1 474 44 46 GLN HA H 4.149 0.012 1 475 44 46 GLN HB2 H 2.024 0.000 1 476 44 46 GLN HB3 H 2.672 0.000 1 477 44 46 GLN HG2 H 2.580 0.000 2 478 44 46 GLN HG3 H 2.580 0.000 2 479 44 46 GLN C C 179.972 0.000 1 480 44 46 GLN CA C 59.226 0.067 1 481 44 46 GLN CB C 29.553 0.132 1 482 44 46 GLN CG C 35.459 0.000 1 483 44 46 GLN N N 117.312 0.005 1 484 45 47 VAL H H 7.805 0.004 1 485 45 47 VAL HA H 3.736 0.002 1 486 45 47 VAL HB H 2.357 0.004 1 487 45 47 VAL HG1 H 1.073 0.000 2 488 45 47 VAL HG2 H 1.073 0.000 2 489 45 47 VAL C C 176.970 0.000 1 490 45 47 VAL CA C 67.317 0.115 1 491 45 47 VAL CB C 32.359 0.063 1 492 45 47 VAL CG1 C 23.258 0.000 1 493 45 47 VAL CG2 C 22.417 0.000 1 494 45 47 VAL N N 119.299 0.013 1 495 46 48 LYS H H 9.039 0.002 1 496 46 48 LYS HA H 3.922 0.001 1 497 46 48 LYS HB2 H 2.103 0.004 2 498 46 48 LYS HB3 H 2.103 0.004 2 499 46 48 LYS HG2 H 1.388 0.000 2 500 46 48 LYS HG3 H 1.388 0.000 2 501 46 48 LYS HD2 H 1.770 0.000 2 502 46 48 LYS HD3 H 1.770 0.000 2 503 46 48 LYS HE2 H 2.980 0.000 2 504 46 48 LYS HE3 H 2.980 0.000 2 505 46 48 LYS C C 179.407 0.000 1 506 46 48 LYS CA C 60.947 0.027 1 507 46 48 LYS CB C 32.800 0.106 1 508 46 48 LYS CG C 24.891 0.000 1 509 46 48 LYS CD C 29.749 0.000 1 510 46 48 LYS CE C 41.813 0.000 1 511 46 48 LYS N N 121.869 0.012 1 512 47 49 VAL H H 8.685 0.002 1 513 47 49 VAL HA H 3.753 0.001 1 514 47 49 VAL HB H 2.229 0.000 1 515 47 49 VAL HG1 H 1.071 0.000 2 516 47 49 VAL HG2 H 1.071 0.000 2 517 47 49 VAL C C 177.676 0.000 1 518 47 49 VAL CA C 66.334 0.029 1 519 47 49 VAL CB C 32.340 0.135 1 520 47 49 VAL CG1 C 23.171 0.000 1 521 47 49 VAL CG2 C 21.198 0.000 1 522 47 49 VAL N N 119.745 0.017 1 523 48 50 TRP H H 8.287 0.002 1 524 48 50 TRP HA H 4.017 0.008 1 525 48 50 TRP HB2 H 3.320 0.006 1 526 48 50 TRP HB3 H 3.513 0.002 1 527 48 50 TRP C C 179.753 0.000 1 528 48 50 TRP CA C 63.400 0.077 1 529 48 50 TRP CB C 28.454 0.037 1 530 48 50 TRP N N 121.581 0.009 1 531 49 51 PHE H H 8.837 0.001 1 532 49 51 PHE HA H 3.679 0.003 1 533 49 51 PHE HB2 H 3.314 0.000 2 534 49 51 PHE HB3 H 3.314 0.000 2 535 49 51 PHE C C 177.989 0.000 1 536 49 51 PHE CA C 63.816 0.129 1 537 49 51 PHE CB C 39.505 0.097 1 538 49 51 PHE N N 118.369 0.009 1 539 50 52 GLN H H 8.188 0.002 1 540 50 52 GLN HA H 3.946 0.001 1 541 50 52 GLN HB2 H 2.175 0.031 1 542 50 52 GLN HB3 H 2.327 0.004 1 543 50 52 GLN HG2 H 2.585 0.000 2 544 50 52 GLN HG3 H 2.585 0.000 2 545 50 52 GLN C C 179.489 0.000 1 546 50 52 GLN CA C 59.542 0.119 1 547 50 52 GLN CB C 28.207 0.071 1 548 50 52 GLN CG C 33.927 0.000 1 549 50 52 GLN N N 118.832 0.012 1 550 51 53 ASN H H 8.392 0.004 1 551 51 53 ASN HA H 4.312 0.003 1 552 51 53 ASN HB2 H 2.474 0.006 1 553 51 53 ASN HB3 H 2.668 0.000 1 554 51 53 ASN C C 177.161 0.000 1 555 51 53 ASN CA C 55.415 0.084 1 556 51 53 ASN CB C 37.683 0.048 1 557 51 53 ASN N N 119.044 0.013 1 558 52 54 ARG H H 8.343 0.003 1 559 52 54 ARG HA H 3.439 0.000 1 560 52 54 ARG HB2 H -0.500 0.001 1 561 52 54 ARG HB3 H 0.661 0.002 1 562 52 54 ARG C C 179.579 0.000 1 563 52 54 ARG CA C 56.469 0.102 1 564 52 54 ARG CB C 27.940 0.068 1 565 52 54 ARG CG C 23.931 0.000 1 566 52 54 ARG CD C 40.289 0.000 1 567 52 54 ARG N N 124.162 0.015 1 568 53 55 ARG H H 8.139 0.002 1 569 53 55 ARG HA H 4.084 0.005 1 570 53 55 ARG HB2 H 1.800 0.004 1 571 53 55 ARG HB3 H 2.141 0.027 1 572 53 55 ARG HG2 H 1.445 0.000 1 573 53 55 ARG HG3 H 2.344 0.000 1 574 53 55 ARG HD2 H 2.798 0.000 2 575 53 55 ARG HD3 H 2.798 0.000 2 576 53 55 ARG C C 179.120 0.000 1 577 53 55 ARG CA C 60.279 0.077 1 578 53 55 ARG CB C 31.534 0.149 1 579 53 55 ARG CG C 30.733 0.000 1 580 53 55 ARG CD C 43.609 0.000 1 581 53 55 ARG N N 118.146 0.010 1 582 54 56 ALA H H 7.467 0.003 1 583 54 56 ALA HA H 4.141 0.003 1 584 54 56 ALA HB H 1.485 0.001 1 585 54 56 ALA C C 179.416 0.000 1 586 54 56 ALA CA C 54.429 0.117 1 587 54 56 ALA CB C 17.886 0.056 1 588 54 56 ALA N N 121.262 0.011 1 589 55 57 LYS H H 7.500 0.002 1 590 55 57 LYS HA H 4.023 0.002 1 591 55 57 LYS HB2 H 1.762 0.003 2 592 55 57 LYS HB3 H 1.762 0.003 2 593 55 57 LYS HG2 H 1.429 0.000 2 594 55 57 LYS HG3 H 1.429 0.000 2 595 55 57 LYS HE2 H 2.808 0.000 2 596 55 57 LYS HE3 H 2.808 0.000 2 597 55 57 LYS C C 177.581 0.000 1 598 55 57 LYS CA C 57.950 0.147 1 599 55 57 LYS CB C 32.608 0.089 1 600 55 57 LYS CG C 24.791 0.000 1 601 55 57 LYS CD C 29.248 0.000 1 602 55 57 LYS CE C 41.824 0.000 1 603 55 57 LYS N N 117.905 0.013 1 604 56 58 GLU H H 7.531 0.002 1 605 56 58 GLU HA H 4.194 0.003 1 606 56 58 GLU HB2 H 2.066 0.000 1 607 56 58 GLU HB3 H 2.226 0.000 1 608 56 58 GLU HG2 H 2.374 0.000 2 609 56 58 GLU HG3 H 2.374 0.000 2 610 56 58 GLU C C 176.969 0.000 1 611 56 58 GLU CA C 56.961 0.015 1 612 56 58 GLU CB C 29.946 0.118 1 613 56 58 GLU CG C 35.932 0.000 1 614 56 58 GLU N N 118.317 0.021 1 615 57 59 LYS H H 7.820 0.002 1 616 57 59 LYS HA H 4.189 0.001 1 617 57 59 LYS HB2 H 1.805 0.015 2 618 57 59 LYS HB3 H 1.805 0.015 2 619 57 59 LYS HG2 H 1.464 0.000 2 620 57 59 LYS HG3 H 1.464 0.000 2 621 57 59 LYS HE2 H 2.978 0.000 2 622 57 59 LYS HE3 H 2.978 0.000 2 623 57 59 LYS C C 176.922 0.000 1 624 57 59 LYS CA C 56.993 0.091 1 625 57 59 LYS CB C 32.655 0.092 1 626 57 59 LYS CG C 24.844 0.000 1 627 57 59 LYS CD C 29.074 0.000 1 628 57 59 LYS CE C 42.018 0.000 1 629 57 59 LYS N N 119.831 0.020 1 630 58 60 LYS H H 7.988 0.004 1 631 58 60 LYS CA C 56.765 0.000 1 632 58 60 LYS CB C 32.638 0.000 1 633 58 60 LYS N N 120.462 0.016 1 stop_ save_