data_6319 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Nkx2.5 Homeodomain plus NK2 Specific Domain in the DNA Bound State ; _BMRB_accession_number 6319 _BMRB_flat_file_name bmr6319.str _Entry_type original _Submission_date 2004-09-21 _Accession_date 2004-09-23 _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 Gruschus James M. . 2 Lee Hyun-Sook . . 3 Ferretti James A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 255 "13C chemical shifts" 169 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2005-02-10 update BMRB ; citation updated molecular system updated with DNA binding partner author numbering and domain designations added to protein sequence information ; 2004-10-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignments of the DNA-bound human Csx/Nkx2.5 homeodomain and NK2-specific domain ; _Citation_status published _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 Lee Hyun-Sook . . 2 Gruschus James M. . 3 Zhang Tao . . 4 Ferretti James A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 76 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_molecular_system _Saveframe_category molecular_system _Mol_system_name 'nkx2.5 homeodomain plus NK2 specific domain in DNA bound state' _Abbreviation_common 'nkx2.5 homeodomain plus NK2 specific domain in DNA bound state' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nkx2.5 $nkx2.5_HD_+_SD 'DNA strand 1' $DNA_strand_1 'DNA strand 2' $DNA_strand_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nkx2.5_HD_+_SD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'nkx2.5 homeodomain plus NK2 specific domain' _Abbreviation_common 'nkx2.5 homeodomain plus NK2 specific domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details ; Residues 46-151 correspond to residues 131-236 of human Nkx2.5 Residues 54-114 represent the homeodomain Residues 131-147 represent the NK2 specific domain Resiudes 1-45 were added in the cloning process and include a his tag ; ############################## # Polymer residue sequence # ############################## _Residue_count 152 _Mol_residue_sequence ; MHHHHHHSSGLVPRGSGMKE TAAAKFERQHMDSPDLGTDD DDKAMAERPRARRRRKPRVL FSQAQVYELERRFKQQRYLS APERDQLASVLKLTSTQVKI WFQNRRYKCKRQRQDQTLEL VGLPPPPPPPARRIAVPVLV RDGKPCLGDSAP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . HIS 3 . HIS 4 . HIS 5 . HIS 6 . HIS 7 . HIS 8 . SER 9 . SER 10 . GLY 11 . LEU 12 . VAL 13 . PRO 14 . ARG 15 . GLY 16 . SER 17 . GLY 18 . MET 19 . LYS 20 . GLU 21 . THR 22 . ALA 23 . ALA 24 . ALA 25 . LYS 26 . PHE 27 . GLU 28 . ARG 29 . GLN 30 . HIS 31 . MET 32 . ASP 33 . SER 34 . PRO 35 . ASP 36 . LEU 37 . GLY 38 . THR 39 . ASP 40 . ASP 41 . ASP 42 . ASP 43 . LYS 44 . ALA 45 . MET 46 131 ALA 47 132 GLU 48 133 ARG 49 134 PRO 50 135 ARG 51 136 ALA 52 137 ARG 53 138 ARG 54 139 ARG 55 140 ARG 56 141 LYS 57 142 PRO 58 143 ARG 59 144 VAL 60 145 LEU 61 146 PHE 62 147 SER 63 148 GLN 64 149 ALA 65 150 GLN 66 151 VAL 67 152 TYR 68 153 GLU 69 154 LEU 70 155 GLU 71 156 ARG 72 157 ARG 73 158 PHE 74 159 LYS 75 160 GLN 76 161 GLN 77 162 ARG 78 163 TYR 79 164 LEU 80 165 SER 81 166 ALA 82 167 PRO 83 168 GLU 84 169 ARG 85 170 ASP 86 171 GLN 87 172 LEU 88 173 ALA 89 174 SER 90 175 VAL 91 176 LEU 92 177 LYS 93 178 LEU 94 179 THR 95 180 SER 96 181 THR 97 182 GLN 98 183 VAL 99 184 LYS 100 185 ILE 101 186 TRP 102 187 PHE 103 188 GLN 104 189 ASN 105 190 ARG 106 191 ARG 107 192 TYR 108 193 LYS 109 194 CYS 110 195 LYS 111 196 ARG 112 197 GLN 113 198 ARG 114 199 GLN 115 200 ASP 116 201 GLN 117 202 THR 118 203 LEU 119 204 GLU 120 205 LEU 121 206 VAL 122 207 GLY 123 205 LEU 124 209 PRO 125 210 PRO 126 211 PRO 127 212 PRO 128 213 PRO 129 214 PRO 130 215 PRO 131 216 ALA 132 217 ARG 133 218 ARG 134 219 ILE 135 220 ALA 136 221 VAL 137 222 PRO 138 223 VAL 139 224 LEU 140 225 VAL 141 226 ARG 142 227 ASP 143 228 GLY 144 229 LYS 145 230 PRO 146 231 CYS 147 232 LEU 148 233 GLY 149 234 ASP 150 235 SER 151 236 ALA 152 . PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB AAI14090 "NK2 transcription factor related, locus 5 (Drosophila) [Bos taurus]" 70.39 323 100.00 100.00 2.39e-67 GB AAS99114 "transcription factor NKX2.5 [Canis lupus familiaris]" 70.39 322 99.07 99.07 1.04e-64 GB ABB00236 "NKX2-5 [Canis lupus familiaris]" 70.39 322 99.07 99.07 1.04e-64 GB ABC71311 "NKX2-5 [Canis lupus familiaris]" 70.39 322 99.07 99.07 1.04e-64 GB EHB08399 "Homeobox protein Nkx-2.5 [Heterocephalus glaber]" 71.05 324 99.07 99.07 1.88e-65 REF NP_001010959 "homeobox protein Nkx-2.5 [Canis lupus familiaris]" 70.39 322 99.07 99.07 1.04e-64 REF NP_001039908 "homeobox protein Nkx-2.5 [Bos taurus]" 70.39 323 100.00 100.00 2.39e-67 REF XP_001096796 "PREDICTED: homeobox protein Nkx-2.5 [Macaca mulatta]" 70.39 324 100.00 100.00 2.54e-67 REF XP_002710431 "PREDICTED: homeobox protein Nkx-2.5 [Oryctolagus cuniculus]" 70.39 326 100.00 100.00 1.63e-67 REF XP_002744612 "PREDICTED: homeobox protein Nkx-2.5 [Callithrix jacchus]" 70.39 324 100.00 100.00 2.18e-67 TPG DAA18041 "TPA: NK2 transcription factor related, locus 5 [Bos taurus]" 70.39 323 100.00 100.00 2.39e-67 stop_ save_ save_DNA_strand_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA _Abbreviation_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence TGTGTCAAGTGGCTGT loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DT 4 DG 5 DT 6 DC 7 DA 8 DA 9 DG 10 DT 11 DG 12 DG 13 DC 14 DT 15 DG 16 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_strand_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA _Abbreviation_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence ACAGCCACTTGACACA loop_ _Residue_seq_code _Residue_label 1 DA 2 DC 3 DA 4 DG 5 DC 6 DC 7 DA 8 DC 9 DT 10 DT 11 DG 12 DA 13 DC 14 DA 15 DC 16 DA 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 $nkx2.5_HD_+_SD human 9606 Eukaryota Animalia Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $nkx2.5_HD_+_SD 'recombinant technology' 'E. coli' . . . pET-30a $DNA_strand_1 'chemical synthesis' . . . . . $DNA_strand_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nkx2.5_HD_+_SD 0.4 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 0.2 pH temperature 307 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm 0 external direct . . . 1.0 $entry_citation $entry_citation TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.25144952 $entry_citation $entry_citation TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.10132905 $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name nkx2.5 _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 . 3 HIS H H 8.78 0.02 5 2 . 3 HIS CA C 55.1 0.2 5 3 . 3 HIS CB C 29.2 0.2 5 4 . 3 HIS N N 121.9 0.1 5 5 . 4 HIS H H 8.79 0.02 5 6 . 4 HIS CA C 55.1 0.2 5 7 . 4 HIS CB C 29.2 0.2 5 8 . 4 HIS N N 121.4 0.1 5 9 . 5 HIS H H 8.79 0.02 5 10 . 5 HIS CA C 55.1 0.2 5 11 . 5 HIS CB C 29.2 0.2 5 12 . 5 HIS N N 121.1 0.1 5 13 . 6 HIS H H 8.77 0.02 5 14 . 6 HIS CA C 55.1 0.2 5 15 . 6 HIS CB C 29.2 0.2 5 16 . 6 HIS N N 120.8 0.1 5 17 . 7 HIS H H 8.77 0.02 1 18 . 7 HIS CA C 55.1 0.2 1 19 . 7 HIS CB C 29.2 0.2 1 20 . 7 HIS N N 120.9 0.1 1 21 . 8 SER H H 8.53 0.02 1 22 . 8 SER HA H 4.51 0.02 1 23 . 8 SER CA C 58.3 0.2 1 24 . 8 SER CB C 63.8 0.2 1 25 . 8 SER N N 119.1 0.1 1 26 . 9 SER H H 8.51 0.02 1 27 . 9 SER HA H 4.51 0.02 1 28 . 9 SER CA C 58.3 0.2 1 29 . 9 SER CB C 63.8 0.2 1 30 . 9 SER N N 118.9 0.1 1 31 . 10 GLY H H 8.41 0.02 1 32 . 10 GLY HA2 H 3.96 0.02 1 33 . 10 GLY HA3 H 3.96 0.02 1 34 . 10 GLY CA C 45.1 0.2 1 35 . 10 GLY N N 111.3 0.1 1 36 . 11 LEU H H 8.06 0.02 1 37 . 11 LEU HA H 4.36 0.02 1 38 . 11 LEU CA C 54.9 0.2 1 39 . 11 LEU CB C 42.2 0.2 1 40 . 11 LEU N N 122.3 0.1 1 41 . 12 VAL H H 8.08 0.02 1 42 . 12 VAL HA H 4.35 0.02 1 43 . 12 VAL CA C 59.6 0.2 1 44 . 12 VAL CB C 32.6 0.2 1 45 . 12 VAL N N 123.3 0.1 1 46 . 13 PRO CA C 62.8 0.2 1 47 . 13 PRO CB C 31.8 0.2 1 48 . 14 ARG H H 8.44 0.02 1 49 . 14 ARG HA H 4.31 0.1 1 50 . 14 ARG CA C 56.4 0.2 1 51 . 14 ARG CB C 30.8 0.2 1 52 . 14 ARG N N 122.5 0.1 1 53 . 15 GLY H H 8.46 0.02 1 54 . 15 GLY HA2 H 4.01 0.02 1 55 . 15 GLY HA3 H 4.01 0.02 1 56 . 15 GLY CA C 45.1 0.2 1 57 . 15 GLY N N 110.0 0.1 1 58 . 16 SER H H 8.27 0.02 1 59 . 16 SER HA H 4.45 0.02 1 60 . 16 SER CA C 58.5 0.2 1 61 . 16 SER CB C 63.8 0.2 1 62 . 16 SER N N 116.5 0.1 1 63 . 17 GLY H H 8.51 0.02 1 64 . 17 GLY HA2 H 3.96 0.02 1 65 . 17 GLY HA3 H 3.96 0.02 1 66 . 17 GLY CA C 45.2 0.2 1 67 . 17 GLY N N 111.5 0.1 1 68 . 18 MET H H 8.13 0.02 1 69 . 18 MET HA H 4.45 0.02 1 70 . 18 MET CA C 55.5 0.2 1 71 . 18 MET CB C 32.8 0.2 1 72 . 18 MET N N 120.4 0.1 1 73 . 19 LYS H H 8.32 0.02 1 74 . 19 LYS HA H 4.29 0.02 1 75 . 19 LYS CA C 56.4 0.2 1 76 . 19 LYS CB C 32.8 0.2 1 77 . 19 LYS N N 122.9 0.1 1 78 . 20 GLU H H 8.43 0.02 1 79 . 20 GLU HA H 4.31 0.02 1 80 . 20 GLU CA C 56.4 0.2 1 81 . 20 GLU CB C 29.8 0.2 1 82 . 20 GLU N N 122.7 0.1 1 83 . 21 THR H H 8.08 0.02 1 84 . 21 THR HA H 4.34 0.02 1 85 . 21 THR CA C 61.8 0.2 1 86 . 21 THR CB C 69.8 0.2 1 87 . 21 THR N N 115.7 0.1 1 88 . 22 ALA H H 8.31 0.02 1 89 . 22 ALA HA H 4.29 0.02 1 90 . 22 ALA CA C 53.2 0.2 1 91 . 22 ALA CB C 18.8 0.2 1 92 . 22 ALA N N 126.3 0.1 1 93 . 23 ALA H H 8.13 0.02 1 94 . 23 ALA HA H 4.24 0.02 1 95 . 23 ALA CA C 53.1 0.2 1 96 . 23 ALA CB C 18.9 0.2 1 97 . 23 ALA N N 122.9 0.1 1 98 . 24 ALA H H 8.01 0.02 1 99 . 24 ALA HA H 4.22 0.02 1 100 . 24 ALA CA C 53.0 0.2 1 101 . 24 ALA CB C 19.0 0.2 1 102 . 24 ALA N N 123.1 0.1 1 103 . 25 LYS H H 8.01 0.02 1 104 . 25 LYS HA H 4.14 0.02 1 105 . 25 LYS CA C 57.1 0.2 1 106 . 25 LYS CB C 32.6 0.2 1 107 . 25 LYS N N 120.2 0.1 1 108 . 26 PHE H H 8.02 0.02 1 109 . 26 PHE HA H 4.55 0.02 1 110 . 26 PHE CA C 58.4 0.2 1 111 . 26 PHE CB C 39.2 0.2 1 112 . 26 PHE N N 120.4 0.1 1 113 . 27 GLU H H 8.17 0.02 1 114 . 27 GLU HA H 4.23 0.02 1 115 . 27 GLU CA C 56.7 0.2 1 116 . 27 GLU CB C 29.6 0.2 1 117 . 27 GLU N N 122.4 0.1 1 118 . 28 ARG H H 8.16 0.02 1 119 . 28 ARG HA H 4.23 0.02 1 120 . 28 ARG CA C 55.4 0.2 1 121 . 28 ARG CB C 30.3 0.2 1 122 . 28 ARG N N 121.9 0.1 1 123 . 29 GLN H H 8.24 0.02 1 124 . 29 GLN HA H 4.23 0.02 1 125 . 29 GLN CA C 56.2 0.2 1 126 . 29 GLN CB C 29.2 0.2 1 127 . 29 GLN N N 120.6 0.1 1 128 . 30 HIS H H 8.39 0.02 1 129 . 30 HIS HA H 4.22 0.02 1 130 . 30 HIS CA C 55.3 0.2 1 131 . 30 HIS CB C 28.5 0.2 1 132 . 30 HIS N N 119.4 0.1 1 133 . 31 MET H H 8.28 0.02 1 134 . 31 MET HA H 4.46 0.02 1 135 . 31 MET CA C 55.3 0.2 1 136 . 31 MET CB C 32.8 0.2 1 137 . 31 MET N N 122.1 0.1 1 138 . 32 ASP H H 8.41 0.02 1 139 . 32 ASP HA H 4.60 0.02 1 140 . 32 ASP CA C 54.0 0.2 1 141 . 32 ASP CB C 40.7 0.2 1 142 . 32 ASP N N 121.9 0.1 1 143 . 33 SER H H 8.09 0.02 1 144 . 33 SER HA H 4.47 0.02 1 145 . 33 SER CA C 56.1 0.2 1 146 . 33 SER CB C 63.3 0.2 1 147 . 33 SER N N 117.2 0.1 1 148 . 34 PRO HA H 4.43 0.02 1 149 . 34 PRO CA C 63.2 0.2 1 150 . 34 PRO CB C 31.8 0.2 1 151 . 35 ASP H H 8.30 0.02 1 152 . 35 ASP HA H 4.58 0.02 1 153 . 35 ASP CA C 53.8 0.2 1 154 . 35 ASP CB C 40.4 0.2 1 155 . 35 ASP N N 120.2 0.1 1 156 . 36 LEU H H 8.12 0.02 1 157 . 36 LEU HA H 4.33 0.02 1 158 . 36 LEU CA C 55.0 0.2 1 159 . 36 LEU CB C 42.1 0.2 1 160 . 36 LEU N N 123.4 0.1 1 161 . 37 GLY H H 8.41 0.02 1 162 . 37 GLY HA2 H 4.00 0.02 1 163 . 37 GLY HA3 H 4.00 0.02 1 164 . 37 GLY CA C 45.3 0.2 1 165 . 37 GLY N N 110.0 0.1 1 166 . 38 THR H H 7.99 0.02 1 167 . 38 THR HA H 4.37 0.02 1 168 . 38 THR CA C 61.4 0.2 1 169 . 38 THR CB C 69.8 0.2 1 170 . 38 THR N N 113.5 0.1 1 171 . 39 ASP H H 8.42 0.02 1 172 . 39 ASP HA H 4.60 0.02 5 173 . 39 ASP CA C 54.0 0.2 1 174 . 39 ASP CB C 40.4 0.2 1 175 . 39 ASP N N 122.9 0.1 1 176 . 40 ASP H H 8.25 0.02 5 177 . 40 ASP HA H 4.58 0.02 5 178 . 40 ASP CA C 54.4 0.2 5 179 . 40 ASP CB C 40.4 0.2 5 180 . 40 ASP N N 120.9 0.1 5 181 . 41 ASP H H 8.25 0.02 5 182 . 41 ASP HA H 4.58 0.02 5 183 . 41 ASP CA C 54.4 0.2 5 184 . 41 ASP CB C 40.4 0.2 5 185 . 41 ASP N N 120.9 0.1 5 186 . 42 ASP H H 8.25 0.02 5 187 . 42 ASP HA H 4.58 0.02 5 188 . 42 ASP CA C 54.4 0.2 5 189 . 42 ASP CB C 40.4 0.2 5 190 . 42 ASP N N 120.9 0.1 5 191 . 43 LYS H H 8.09 0.02 1 192 . 43 LYS HA H 4.22 0.02 1 193 . 43 LYS CA C 56.8 0.2 1 194 . 43 LYS CB C 32.6 0.2 1 195 . 43 LYS N N 121.9 0.1 1 196 . 44 ALA H H 8.10 0.02 1 197 . 44 ALA HA H 4.24 0.02 1 198 . 44 ALA CA C 52.9 0.2 1 199 . 44 ALA CB C 18.8 0.2 1 200 . 44 ALA N N 123.9 0.1 1 201 . 45 MET H H 8.06 0.02 1 202 . 45 MET HA H 4.39 0.02 1 203 . 45 MET CA C 55.6 0.2 1 204 . 45 MET CB C 32.5 0.2 1 205 . 45 MET N N 119.2 0.1 1 206 . 46 ALA H H 8.05 0.02 1 207 . 46 ALA HA H 4.28 0.02 1 208 . 46 ALA CA C 52.6 0.2 1 209 . 46 ALA CB C 19.2 0.2 1 210 . 46 ALA N N 124.6 0.1 1 211 . 47 GLU H H 8.12 0.02 1 212 . 47 GLU HA H 4.28 0.02 1 213 . 47 GLU CA C 55.9 0.2 1 214 . 47 GLU CB C 29.7 0.2 1 215 . 47 GLU N N 119.7 0.1 1 216 . 48 ARG H H 8.09 0.02 1 217 . 48 ARG HA H 4.28 0.02 1 218 . 48 ARG CA C 56.3 0.2 1 219 . 48 ARG CB C 32.6 0.2 1 220 . 48 ARG N N 123.4 0.1 1 221 . 49 PRO HA H 4.42 0.02 1 222 . 49 PRO CA C 62.9 0.2 1 223 . 49 PRO CB C 31.8 0.2 1 224 . 50 ARG H H 8.37 0.02 1 225 . 50 ARG HA H 4.29 0.02 1 226 . 50 ARG CA C 55.7 0.2 1 227 . 50 ARG CB C 30.7 0.2 1 228 . 50 ARG N N 122.1 0.1 1 229 . 51 ALA H H 8.29 0.02 1 230 . 51 ALA HA H 4.29 0.02 1 231 . 51 ALA CA C 52.1 0.2 1 232 . 51 ALA CB C 19.3 0.2 1 233 . 51 ALA N N 126.1 0.1 1 234 . 52 ARG H H 8.32 0.02 1 235 . 52 ARG HA H 4.30 0.02 1 236 . 52 ARG CA C 55.6 0.2 1 237 . 52 ARG CB C 31.0 0.2 1 238 . 52 ARG N N 121.6 0.1 1 239 . 53 ARG H H 8.52 0.02 1 240 . 53 ARG HA H 4.34 0.02 1 241 . 53 ARG CA C 55.7 0.2 1 242 . 53 ARG CB C 30.8 0.2 1 243 . 53 ARG N N 124.1 0.1 1 244 . 54 ARG H H 8.41 0.02 1 245 . 54 ARG HA H 4.33 0.02 1 246 . 54 ARG CA C 55.7 0.2 1 247 . 54 ARG CB C 30.7 0.2 1 248 . 54 ARG N N 123.9 0.1 1 249 . 55 ARG H H 8.59 0.02 1 250 . 55 ARG HA H 4.45 0.02 1 251 . 55 ARG CA C 55.7 0.2 1 252 . 55 ARG CB C 30.8 0.2 1 253 . 55 ARG N N 124.3 0.1 1 254 . 56 LYS H H 8.51 0.02 1 255 . 56 LYS HA H 4.43 0.02 1 256 . 56 LYS N N 124.8 0.1 1 257 . 58 ARG H H 8.27 0.02 1 258 . 58 ARG HA H 4.32 0.02 1 259 . 58 ARG CA C 56.7 0.2 1 260 . 58 ARG CB C 31.6 0.2 1 261 . 58 ARG N N 124.3 0.1 1 262 . 59 VAL H H 8.50 0.02 1 263 . 59 VAL HA H 4.15 0.02 1 264 . 59 VAL N N 129.0 0.1 1 265 . 60 LEU H H 7.97 0.02 1 266 . 60 LEU HA H 4.20 0.02 1 267 . 60 LEU N N 125.6 0.1 1 268 . 61 PHE H H 9.32 0.02 1 269 . 61 PHE HA H 5.05 0.02 1 270 . 61 PHE N N 125.3 0.1 1 271 . 62 SER H H 9.32 0.02 1 272 . 62 SER HA H 4.46 0.02 1 273 . 62 SER N N 119.7 0.1 1 274 . 63 GLN H H 8.97 0.02 1 275 . 63 GLN HA H 4.02 0.02 1 276 . 63 GLN N N 121.4 0.1 1 277 . 64 ALA H H 8.26 0.02 1 278 . 64 ALA N N 121.1 0.1 1 279 . 65 GLN H H 7.74 0.02 1 280 . 65 GLN HA H 3.86 0.02 1 281 . 65 GLN N N 118.2 0.1 1 282 . 66 VAL H H 8.49 0.02 1 283 . 66 VAL N N 118.4 0.1 1 284 . 67 TYR H H 8.49 0.02 1 285 . 67 TYR HA H 4.18 0.02 1 286 . 67 TYR N N 119.7 0.1 1 287 . 68 GLU H H 7.39 0.02 1 288 . 68 GLU HA H 4.13 0.02 1 289 . 68 GLU N N 118.4 0.1 1 290 . 69 LEU H H 8.05 0.02 1 291 . 69 LEU N N 124.3 0.1 1 292 . 70 GLU H H 8.58 0.02 1 293 . 70 GLU N N 118.7 0.1 1 294 . 71 ARG H H 8.09 0.02 1 295 . 71 ARG HA H 3.87 0.02 1 296 . 71 ARG N N 120.9 0.1 1 297 . 72 ARG H H 7.97 0.02 1 298 . 72 ARG HA H 4.24 0.02 1 299 . 72 ARG N N 119.9 0.1 1 300 . 73 PHE H H 8.95 0.02 1 301 . 73 PHE HA H 4.77 0.02 1 302 . 73 PHE N N 123.4 0.1 1 303 . 74 LYS H H 7.81 0.02 1 304 . 74 LYS HA H 3.89 0.02 1 305 . 74 LYS N N 115.5 0.1 1 306 . 75 GLN H H 7.48 0.02 1 307 . 75 GLN HA H 4.30 0.02 1 308 . 75 GLN N N 116.7 0.1 1 309 . 76 GLN H H 8.52 0.02 1 310 . 76 GLN HA H 4.49 0.02 1 311 . 76 GLN N N 120.9 0.1 1 312 . 77 ARG H H 8.16 0.02 1 313 . 77 ARG HA H 3.93 0.02 1 314 . 77 ARG N N 119.7 0.1 1 315 . 78 TYR H H 7.54 0.02 1 316 . 78 TYR N N 114.0 0.1 1 317 . 80 SER H H 9.00 0.02 1 318 . 80 SER N N 120.9 0.1 1 319 . 81 ALA H H 9.21 0.02 1 320 . 81 ALA N N 124.3 0.1 1 321 . 83 GLU H H 7.08 0.02 1 322 . 83 GLU HA H 4.03 0.02 1 323 . 83 GLU N N 117.4 0.1 1 324 . 84 ARG H H 8.67 0.02 1 325 . 84 ARG HA H 3.81 0.02 1 326 . 84 ARG N N 122.4 0.1 1 327 . 85 ASP H H 8.50 0.02 1 328 . 85 ASP HA H 4.35 0.02 1 329 . 85 ASP N N 120.4 0.1 1 330 . 86 GLN H H 7.85 0.02 1 331 . 86 GLN HA H 4.09 0.02 1 332 . 86 GLN N N 120.9 0.1 1 333 . 87 LEU H H 7.92 0.02 1 334 . 87 LEU HA H 4.12 0.02 1 335 . 87 LEU N N 122.1 0.1 1 336 . 88 ALA H H 8.63 0.02 1 337 . 88 ALA HA H 3.58 0.02 1 338 . 88 ALA N N 121.1 0.1 1 339 . 89 SER H H 7.60 0.02 1 340 . 89 SER HA H 4.29 0.02 1 341 . 89 SER N N 111.5 0.1 1 342 . 90 VAL H H 7.64 0.02 1 343 . 90 VAL HA H 3.91 0.02 1 344 . 90 VAL N N 120.6 0.1 1 345 . 91 LEU H H 7.93 0.02 1 346 . 91 LEU N N 117.9 0.1 1 347 . 92 LYS H H 8.01 0.02 1 348 . 92 LYS HA H 3.96 0.02 1 349 . 92 LYS N N 116.5 0.1 1 350 . 93 LEU H H 7.86 0.02 1 351 . 93 LEU HA H 4.82 0.02 1 352 . 93 LEU N N 120.4 0.1 1 353 . 94 THR H H 8.84 0.02 1 354 . 94 THR HA H 4.83 0.02 1 355 . 94 THR N N 110.0 0.1 1 356 . 95 SER H H 9.18 0.02 1 357 . 95 SER N N 118.2 0.1 1 358 . 96 THR H H 8.14 0.02 1 359 . 96 THR HA H 3.97 0.02 1 360 . 96 THR N N 118.4 0.1 1 361 . 97 GLN H H 8.18 0.02 1 362 . 97 GLN N N 122.1 0.1 1 363 . 98 VAL H H 7.89 0.02 1 364 . 98 VAL HA H 3.73 0.02 1 365 . 98 VAL N N 119.7 0.1 1 366 . 99 LYS H H 8.48 0.02 1 367 . 99 LYS N N 121.4 0.1 1 368 . 100 ILE H H 8.99 0.02 1 369 . 100 ILE N N 121.6 0.1 1 370 . 101 TRP H H 8.75 0.02 1 371 . 101 TRP N N 125.3 0.1 1 372 . 102 PHE H H 8.75 0.02 1 373 . 102 PHE HA H 3.90 0.02 1 374 . 102 PHE N N 119.7 0.1 1 375 . 103 GLN H H 7.99 0.02 1 376 . 103 GLN HA H 3.97 0.02 1 377 . 103 GLN N N 120.4 0.1 1 378 . 104 ASN H H 9.20 0.02 1 379 . 104 ASN N N 120.4 0.1 1 380 . 105 ARG H H 8.62 0.02 1 381 . 105 ARG N N 124.3 0.1 1 382 . 106 ARG H H 8.26 0.02 1 383 . 106 ARG HA H 4.07 0.02 1 384 . 106 ARG N N 119.4 0.1 1 385 . 107 TYR H H 7.48 0.02 1 386 . 107 TYR N N 121.6 0.1 1 387 . 108 LYS H H 8.10 0.02 1 388 . 108 LYS HA H 3.78 0.02 1 389 . 108 LYS N N 119.9 0.1 1 390 . 109 CYS H H 7.99 0.02 1 391 . 109 CYS HA H 4.21 0.02 1 392 . 109 CYS N N 116.9 0.1 1 393 . 110 LYS H H 7.70 0.02 1 394 . 110 LYS HA H 4.09 0.02 1 395 . 110 LYS N N 120.6 0.1 1 396 . 111 ARG H H 7.71 0.02 1 397 . 111 ARG HA H 4.09 0.02 1 398 . 111 ARG N N 119.4 0.1 1 399 . 112 GLN H H 7.79 0.02 1 400 . 112 GLN HA H 4.25 0.02 1 401 . 112 GLN CA C 54.3 0.2 1 402 . 112 GLN CB C 29.0 0.2 1 403 . 112 GLN N N 119.4 0.1 1 404 . 113 ARG H H 8.02 0.02 1 405 . 113 ARG HA H 4.25 0.02 1 406 . 113 ARG CA C 56.7 0.2 1 407 . 113 ARG CB C 29.8 0.2 1 408 . 113 ARG N N 121.3 0.1 1 409 . 114 GLN H H 8.32 0.02 1 410 . 114 GLN HA H 4.30 0.02 1 411 . 114 GLN CA C 56.3 0.2 1 412 . 114 GLN CB C 29.1 0.2 1 413 . 114 GLN N N 121.1 0.1 1 414 . 115 ASP H H 8.32 0.02 1 415 . 115 ASP HA H 4.58 0.02 1 416 . 115 ASP CA C 54.5 0.2 1 417 . 115 ASP CB C 40.4 0.2 1 418 . 115 ASP N N 121.1 0.1 1 419 . 116 GLN H H 8.26 0.02 1 420 . 116 GLN HA H 4.35 0.02 1 421 . 116 GLN CA C 56.0 0.2 1 422 . 116 GLN CB C 29.1 0.2 1 423 . 116 GLN N N 121.0 0.1 1 424 . 117 THR H H 8.17 0.02 1 425 . 117 THR HA H 4.22 0.02 1 426 . 117 THR CA C 62.6 0.2 1 427 . 117 THR CB C 69.4 0.2 1 428 . 117 THR N N 115.7 0.1 1 429 . 118 LEU H H 8.07 0.02 1 430 . 118 LEU HA H 4.27 0.02 1 431 . 118 LEU CA C 55.4 0.2 1 432 . 118 LEU CB C 42.1 0.2 1 433 . 118 LEU N N 124.4 0.1 1 434 . 119 GLU H H 8.21 0.02 1 435 . 119 GLU HA H 4.30 0.02 1 436 . 119 GLU CA C 56.3 0.2 1 437 . 119 GLU CB C 29.4 0.2 1 438 . 119 GLU N N 121.6 0.1 1 439 . 120 LEU H H 8.05 0.02 1 440 . 120 LEU HA H 4.36 0.02 1 441 . 120 LEU CA C 54.9 0.2 1 442 . 120 LEU CB C 42.2 0.2 1 443 . 120 LEU N N 123.1 0.1 1 444 . 121 VAL H H 7.95 0.02 1 445 . 121 VAL HA H 4.11 0.02 1 446 . 121 VAL CA C 62.3 0.2 1 447 . 121 VAL CB C 32.5 0.2 1 448 . 121 VAL N N 120.9 0.1 1 449 . 122 GLY H H 8.33 0.02 1 450 . 122 GLY HA2 H 3.93 0.02 1 451 . 122 GLY HA3 H 3.93 0.02 1 452 . 122 GLY CA C 44.8 0.2 1 453 . 122 GLY N N 112.7 0.1 1 454 . 123 LEU H H 7.92 0.02 1 455 . 123 LEU CA C 52.7 0.2 1 456 . 123 LEU CB C 41.5 0.2 1 457 . 123 LEU N N 123.5 0.1 1 458 . 130 PRO HA H 4.36 0.02 1 459 . 130 PRO CA C 62.6 0.2 1 460 . 130 PRO CB C 31.7 0.2 1 461 . 131 ALA H H 8.25 0.02 1 462 . 131 ALA HA H 4.24 0.02 1 463 . 131 ALA CA C 52.2 0.2 1 464 . 131 ALA CB C 19.1 0.2 1 465 . 131 ALA N N 124.5 0.1 1 466 . 132 ARG H H 8.18 0.02 1 467 . 132 ARG HA H 4.26 0.02 1 468 . 132 ARG CA C 55.6 0.2 1 469 . 132 ARG CB C 30.8 0.2 1 470 . 132 ARG N N 120.7 0.1 1 471 . 133 ARG H H 8.29 0.02 1 472 . 133 ARG HA H 4.30 0.02 1 473 . 133 ARG CA C 55.7 0.2 1 474 . 133 ARG CB C 30.6 0.2 1 475 . 133 ARG N N 123.5 0.1 1 476 . 134 ILE H H 8.12 0.02 1 477 . 134 ILE HA H 4.33 0.02 1 478 . 134 ILE CA C 60.5 0.2 1 479 . 134 ILE CB C 38.6 0.2 1 480 . 134 ILE N N 123.4 0.1 1 481 . 135 ALA H H 8.31 0.02 1 482 . 135 ALA HA H 4.14 0.02 1 483 . 135 ALA CA C 52.0 0.2 1 484 . 135 ALA CB C 19.3 0.2 1 485 . 135 ALA N N 129.2 0.1 1 486 . 136 VAL H H 7.98 0.02 1 487 . 136 VAL HA H 4.35 0.02 1 488 . 136 VAL CA C 59.6 0.2 1 489 . 136 VAL CB C 32.3 0.2 1 490 . 136 VAL N N 121.8 0.1 1 491 . 137 PRO HA H 4.40 0.02 1 492 . 137 PRO CA C 62.8 0.2 1 493 . 137 PRO CB C 30.3 0.2 1 494 . 138 VAL H H 8.09 0.02 1 495 . 138 VAL HA H 4.04 0.02 1 496 . 138 VAL CA C 62.2 0.2 1 497 . 138 VAL CB C 30.3 0.2 1 498 . 138 VAL N N 121.4 0.1 1 499 . 139 LEU H H 8.24 0.02 1 500 . 139 LEU HA H 4.39 0.02 1 501 . 139 LEU CA C 54.8 0.2 1 502 . 139 LEU CB C 42.3 0.2 1 503 . 139 LEU N N 127.1 0.1 1 504 . 140 VAL H H 8.08 0.02 1 505 . 140 VAL HA H 4.14 0.02 1 506 . 140 VAL CA C 62.0 0.2 1 507 . 140 VAL CB C 32.6 0.2 1 508 . 140 VAL N N 122.9 0.1 1 509 . 141 ARG H H 8.42 0.02 1 510 . 141 ARG HA H 4.39 0.02 1 511 . 141 ARG CA C 56.7 0.2 1 512 . 141 ARG CB C 31.0 0.2 1 513 . 141 ARG N N 125.8 0.1 1 514 . 142 ASP H H 8.47 0.02 1 515 . 142 ASP HA H 4.52 0.02 1 516 . 142 ASP CA C 54.2 0.2 1 517 . 142 ASP CB C 40.5 0.2 1 518 . 142 ASP N N 122.9 0.1 1 519 . 143 GLY H H 8.26 0.02 1 520 . 143 GLY HA2 H 3.87 0.02 1 521 . 143 GLY HA3 H 3.87 0.02 1 522 . 143 GLY CA C 45.1 0.2 1 523 . 143 GLY N N 108.5 0.1 1 524 . 144 LYS H H 7.98 0.02 1 525 . 144 LYS CA C 53.8 0.2 1 526 . 144 LYS CB C 32.5 0.2 1 527 . 144 LYS N N 122.4 0.1 1 528 . 145 PRO HA H 4.48 0.02 1 529 . 145 PRO CA C 62.8 0.2 1 530 . 145 PRO CB C 31.9 0.2 1 531 . 146 CYS H H 8.49 0.02 1 532 . 146 CYS HA H 4.51 0.02 1 533 . 146 CYS CA C 58.1 0.2 1 534 . 146 CYS CB C 27.6 0.2 1 535 . 146 CYS N N 121.1 0.1 1 536 . 147 LEU H H 8.37 0.02 1 537 . 147 LEU HA H 4.38 0.02 1 538 . 147 LEU CA C 55.2 0.2 1 539 . 147 LEU CB C 42.1 0.2 1 540 . 147 LEU N N 125.6 0.1 1 541 . 148 GLY H H 8.32 0.02 1 542 . 148 GLY HA2 H 3.95 0.02 1 543 . 148 GLY HA3 H 3.95 0.02 1 544 . 148 GLY CA C 45.1 0.2 1 545 . 148 GLY N N 110.3 0.1 1 546 . 149 ASP H H 8.19 0.02 1 547 . 149 ASP CA C 54.0 0.2 1 548 . 149 ASP CB C 40.7 0.2 1 549 . 149 ASP N N 121.1 0.1 1 550 . 150 SER H H 8.16 0.02 1 551 . 150 SER HA H 4.45 0.02 1 552 . 150 SER CA C 58.0 0.2 1 553 . 150 SER CB C 63.8 0.2 1 554 . 150 SER N N 116.5 0.1 1 555 . 151 ALA H H 8.16 0.02 1 556 . 151 ALA CA C 50.3 0.2 1 557 . 151 ALA CB C 18.2 0.2 1 558 . 151 ALA N N 128.1 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 13,9,5,1 14,10,6,2 15,11,7,3 16,12,4,8 187,182,177,172 186,181,176 188,183,178 189,184,179 190,185,180 stop_ save_