data_5205 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignemnts and coupling constants for CRT(221-256) ; _BMRB_accession_number 5205 _BMRB_flat_file_name bmr5205.str _Entry_type original _Submission_date 2001-11-09 _Accession_date 2001-11-09 _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 Ellgaard Lars . . 2 Bettendorff Pascal . . 3 Braun Daniel . . 4 Herrmann Torsten . . 5 Fiorito Francesco . . 6 Guentert Peter . . 7 Helenius Ari . . 8 Wuethrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 230 "coupling constants" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-12 original author 'original release.' 2002-10-17 update author 'correction of citation.' stop_ loop_ _Related_BMRB_accession_number _Relationship 4878 'Calreticulin P-domain' 5204 'Calreticulin P-domain fragment 189-261' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structures of 36 and 73-residue Fragments of the Calreticulin P-domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12270713 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ellgaard Lars . . 2 Bettendorff Pascal . . 3 Braun Daniel . . 4 Herrmann Torsten . . 5 Fiorito Francesco . . 6 Jelesarov Ilian . . 7 Guentert Peter . . 8 Helenius Ari . . 9 Wuethrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 322 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 773 _Page_last 784 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_CRT(221-256) _Saveframe_category molecular_system _Mol_system_name 'Calreticulin P-domain fragment 221-256' _Abbreviation_common CRT(221-256) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CRT(221-256) $CRT(221-256) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CRT(221-256) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Calreticulin P-domain fragment.' _Abbreviation_common CRT(221-256) _Molecular_mass . _Mol_thiol_state 'not present' _Details 'proline rich' ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; KPEHIPDPDAKKPEDWDEEM DGEWEPPVIQNPEYKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 221 LYS 2 222 PRO 3 223 GLU 4 224 HIS 5 225 ILE 6 226 PRO 7 227 ASP 8 228 PRO 9 229 ASP 10 230 ALA 11 231 LYS 12 232 LYS 13 233 PRO 14 234 GLU 15 235 ASP 16 236 TRP 17 237 ASP 18 238 GLU 19 239 GLU 20 240 MET 21 241 ASP 22 242 GLY 23 243 GLU 24 244 TRP 25 245 GLU 26 246 PRO 27 247 PRO 28 248 VAL 29 249 ILE 30 250 GLN 31 251 ASN 32 252 PRO 33 253 GLU 34 254 TYR 35 255 LYS 36 256 GLY 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 BMRB 17224 CRT 100.00 100 100.00 100.00 1.30e-14 BMRB 4878 CRT 100.00 100 100.00 100.00 1.99e-14 BMRB 5204 CRT(189-261) 100.00 74 100.00 100.00 9.88e-15 PDB 1HHN "Calreticulin P-Domain" 100.00 101 100.00 100.00 2.03e-14 PDB 1K91 "Solution Structure Of Calreticulin P-Domain Subdomain (Residues 221-256)" 100.00 37 100.00 100.00 5.28e-15 PDB 1K9C "Solution Structure Of Calreticulin P-Domain Subdomain (Residues 189-261)" 100.00 74 100.00 100.00 1.03e-14 DBJ BAA11345 "calreticulin [Rattus norvegicus]" 100.00 416 100.00 100.00 1.72e-14 DBJ BAB86913 "calreticulin [Bos taurus]" 100.00 417 100.00 100.00 2.05e-14 DBJ BAC35852 "unnamed protein product [Mus musculus]" 100.00 416 100.00 100.00 1.74e-14 DBJ BAD96780 "calreticulin precursor variant [Homo sapiens]" 100.00 406 100.00 100.00 2.14e-14 DBJ BAE01267 "unnamed protein product [Macaca fascicularis]" 100.00 417 100.00 100.00 1.93e-14 EMBL CAA33053 "calreticulin precursor protein [Mus musculus]" 100.00 416 100.00 100.00 1.74e-14 EMBL CAA37446 "precursor (AA -17 to 399) [Rattus norvegicus]" 100.00 416 100.00 100.00 1.72e-14 EMBL CAA47866 "calreticulin [Xenopus laevis]" 100.00 411 97.22 97.22 1.66e-13 EMBL CAA55890 "calreticulin [Rattus norvegicus]" 100.00 416 100.00 100.00 1.72e-14 EMBL CAG33351 "CALR [Homo sapiens]" 100.00 417 100.00 100.00 1.93e-14 GB AAA31188 "calreticulin precursor [Oryctolagus cuniculus]" 100.00 418 100.00 100.00 2.09e-14 GB AAA36582 "Ro ribonucleoprotein autoantigen (Ro/SS-A) precursor [Homo sapiens]" 100.00 417 100.00 100.00 1.93e-14 GB AAA37569 "calregulin [Mus musculus]" 100.00 416 100.00 100.00 1.74e-14 GB AAA51916 "calreticulin [Homo sapiens]" 100.00 417 100.00 100.00 1.93e-14 GB AAB20096 "calreticulin [rabbits, sketetal muscle, Peptide, 401 aa]" 100.00 401 100.00 100.00 1.71e-14 REF NP_001075704 "calreticulin precursor [Oryctolagus cuniculus]" 100.00 418 100.00 100.00 2.09e-14 REF NP_001080096 "calreticulin precursor [Xenopus laevis]" 100.00 418 97.22 97.22 1.50e-13 REF NP_001167604 "calreticulin precursor [Sus scrofa]" 100.00 417 100.00 100.00 2.10e-14 REF NP_001231051 "calreticulin precursor [Cricetulus griseus]" 100.00 417 100.00 100.00 1.61e-14 REF NP_001248060 "calreticulin precursor [Macaca mulatta]" 100.00 417 100.00 100.00 1.93e-14 SP P14211 "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" 100.00 416 100.00 100.00 1.74e-14 SP P15253 "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" 100.00 418 100.00 100.00 2.09e-14 SP P18418 "RecName: Full=Calreticulin; AltName: Full=CALBP; AltName: Full=CRP55; AltName: Full=Calcium-binding protein 3; Short=CABP3; Alt" 100.00 416 100.00 100.00 1.72e-14 SP P27797 "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" 100.00 417 100.00 100.00 1.93e-14 SP P28491 "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" 100.00 417 100.00 100.00 2.10e-14 TPG DAA28020 "TPA: calreticulin precursor [Bos taurus]" 100.00 417 100.00 100.00 1.86e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CRT(221-256) Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $CRT(221-256) 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CRT(221-256) 5.3 mM . 'sodium phosphate buffer' 50 mM . NaCl 25 mM . D20 50 ul . H20 550 ul . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY,_mixing_time_60_ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY, mixing time 60 ms' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY,_mixing_time_100_ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY, mixing time 100 ms' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY-DQF_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY-DQF' _Sample_label $sample_1 save_ save_2D_1H-1H_E.COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H E.COSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY, mixing time 60 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY, mixing time 100 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY-DQF' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H E.COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 280 0.5 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CRT(221-256) _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 1 221 1 LYS H H 8.619 0.020 . 2 221 1 LYS HA H 4.474 0.020 . 3 221 1 LYS HB2 H 1.365 0.002 . 4 221 1 LYS HB3 H 1.558 0.001 . 5 221 1 LYS HG2 H 1.330 0.001 . 6 221 1 LYS HG3 H 1.490 0.001 . 7 221 1 LYS HD2 H 1.299 0.001 . 8 221 1 LYS HD3 H 1.191 0.004 . 9 222 2 PRO HA H 4.314 0.020 . 10 222 2 PRO HB2 H 2.163 0.020 . 11 222 2 PRO HB3 H 1.927 0.020 . 12 222 2 PRO HD2 H 3.677 0.020 . 13 222 2 PRO HD3 H 3.427 0.020 . 14 222 2 PRO HG2 H 1.848 0.020 . 15 222 2 PRO HG3 H 1.932 0.020 . 16 223 3 GLU H H 8.456 0.020 . 17 223 3 GLU HA H 3.235 0.001 . 18 223 3 GLU HB2 H 1.346 0.020 . 19 223 3 GLU HB3 H 1.263 0.020 . 20 223 3 GLU HG2 H 1.482 0.020 . 21 223 3 GLU HG3 H 1.252 0.003 . 22 224 4 HIS H H 7.959 0.020 . 23 224 4 HIS HA H 5.018 0.002 . 24 224 4 HIS HB2 H 2.795 0.001 . 25 224 4 HIS HB3 H 2.721 0.020 . 26 224 4 HIS HD2 H 6.707 0.001 . 27 225 5 ILE H H 8.612 0.020 . 28 225 5 ILE HA H 4.600 0.020 . 29 225 5 ILE HB H 1.772 0.020 . 30 225 5 ILE HG2 H 0.782 0.020 1 31 225 5 ILE HG12 H 1.300 0.020 . 32 225 5 ILE HG13 H 0.596 0.020 . 33 225 5 ILE HD1 H 0.731 0.020 1 34 226 6 PRO HA H 4.220 0.020 . 35 226 6 PRO HB2 H 1.952 0.020 . 36 226 6 PRO HB3 H 1.554 0.001 . 37 226 6 PRO HG2 H 1.896 0.003 . 38 226 6 PRO HG3 H 1.769 0.020 . 39 226 6 PRO HD2 H 3.616 0.020 . 40 226 6 PRO HD3 H 3.466 0.001 . 41 227 7 ASP H H 8.537 0.020 . 42 227 7 ASP HA H 4.377 0.001 . 43 227 7 ASP HB2 H 2.658 0.020 . 44 227 7 ASP HB3 H 2.318 0.020 . 45 228 8 PRO HA H 4.273 0.020 . 46 228 8 PRO HB2 H 2.142 0.020 . 47 228 8 PRO HB3 H 1.878 0.003 . 48 228 8 PRO HG2 H 1.896 0.020 . 49 228 8 PRO HG3 H 1.806 0.020 . 50 228 8 PRO HD2 H 3.929 0.020 . 51 228 8 PRO HD3 H 3.851 0.003 . 52 229 9 ASP H H 8.248 0.020 . 53 229 9 ASP HA H 4.587 0.002 . 54 229 9 ASP HB2 H 2.635 0.020 . 55 229 9 ASP HB3 H 2.424 0.002 . 56 230 10 ALA H H 7.130 0.020 . 57 230 10 ALA HA H 4.200 0.020 . 58 230 10 ALA HB H 1.461 0.003 1 59 231 11 LYS H H 8.353 0.020 . 60 231 11 LYS HA H 4.174 0.004 . 61 231 11 LYS HB2 H 1.453 0.006 . 62 231 11 LYS HB3 H 1.376 0.001 . 63 231 11 LYS HG2 H 1.166 0.002 1 64 231 11 LYS HG3 H 1.166 0.002 1 65 231 11 LYS HD2 H 1.686 0.002 1 66 231 11 LYS HD3 H 1.686 0.002 1 67 231 11 LYS HE2 H 2.797 0.002 1 68 231 11 LYS HE3 H 2.797 0.002 1 69 232 12 LYS H H 7.800 0.020 . 70 232 12 LYS HA H 1.803 0.020 . 71 232 12 LYS HB2 H 0.848 0.020 . 72 232 12 LYS HB3 H 0.804 0.020 . 73 232 12 LYS HG2 H -0.088 0.001 . 74 232 12 LYS HG3 H 0.288 0.001 . 75 232 12 LYS HD2 H 1.298 0.002 . 76 232 12 LYS HD3 H 1.198 0.002 . 77 232 12 LYS HE2 H 2.696 0.020 . 78 232 12 LYS HE3 H 2.620 0.002 . 79 233 13 PRO HA H 4.123 0.001 . 80 233 13 PRO HB2 H 2.351 0.002 . 81 233 13 PRO HB3 H 1.925 0.020 . 82 233 13 PRO HG2 H 2.433 0.020 . 83 233 13 PRO HG3 H 2.179 0.020 . 84 233 13 PRO HD2 H 3.116 0.020 . 85 233 13 PRO HD3 H 2.438 0.020 . 86 234 14 GLU H H 8.907 0.001 . 87 234 14 GLU HA H 3.847 0.020 . 88 234 14 GLU HB2 H 1.897 0.002 . 89 234 14 GLU HB3 H 1.832 0.004 . 90 234 14 GLU HG2 H 2.186 0.002 1 91 234 14 GLU HG3 H 2.186 0.002 1 92 235 15 ASP H H 8.205 0.020 . 93 235 15 ASP HA H 4.488 0.002 . 94 235 15 ASP HB2 H 2.751 0.004 . 95 235 15 ASP HB3 H 2.442 0.002 . 96 236 16 TRP H H 7.310 0.020 . 97 236 16 TRP HA H 3.938 0.020 . 98 236 16 TRP HB2 H 3.065 0.003 . 99 236 16 TRP HB3 H 2.789 0.020 . 100 236 16 TRP HD1 H 6.916 0.001 . 101 236 16 TRP HE3 H 7.462 0.020 . 102 236 16 TRP HE1 H 10.547 0.020 . 103 236 16 TRP HZ3 H 7.212 0.020 . 104 236 16 TRP HZ2 H 7.229 0.020 . 105 236 16 TRP HH2 H 7.104 0.002 . 106 237 17 ASP H H 8.447 0.020 . 107 237 17 ASP HA H 4.648 0.002 . 108 237 17 ASP HB2 H 2.543 0.002 . 109 237 17 ASP HB3 H 2.157 0.003 . 110 238 18 GLU H H 8.965 0.020 . 111 238 18 GLU HA H 4.208 0.001 . 112 238 18 GLU HB2 H 1.993 0.003 . 113 238 18 GLU HB3 H 1.898 0.004 . 114 238 18 GLU HG2 H 2.394 0.020 1 115 238 18 GLU HG3 H 2.394 0.020 1 116 239 19 GLU H H 8.039 0.020 . 117 239 19 GLU HA H 3.860 0.020 . 118 239 19 GLU HG2 H 2.173 0.020 . 119 239 19 GLU HG3 H 2.089 0.020 . 120 239 19 GLU HB2 H 1.893 0.020 . 121 239 19 GLU HB3 H 1.944 0.001 . 122 240 20 MET H H 7.253 0.003 . 123 240 20 MET HA H 4.277 0.020 . 124 240 20 MET HB2 H 1.687 0.020 . 125 240 20 MET HB3 H 1.578 0.020 . 126 240 20 MET HG2 H 2.345 0.020 . 127 240 20 MET HG3 H 2.234 0.020 . 128 240 20 MET HE H 1.929 0.020 1 129 241 21 ASP H H 8.341 0.001 . 130 241 21 ASP HA H 4.457 0.020 . 131 241 21 ASP HB2 H 1.792 0.003 . 132 241 21 ASP HB3 H 1.254 0.001 . 133 242 22 GLY H H 7.521 0.020 . 134 242 22 GLY HA2 H 4.153 0.002 . 135 242 22 GLY HA3 H 3.807 0.002 . 136 243 23 GLU H H 8.537 0.020 . 137 243 23 GLU HA H 4.296 0.002 . 138 243 23 GLU HB2 H 1.870 0.003 . 139 243 23 GLU HB3 H 1.827 0.003 . 140 243 23 GLU HG2 H 2.239 0.020 . 141 243 23 GLU HG3 H 2.163 0.003 . 142 244 24 TRP H H 9.139 0.020 . 143 244 24 TRP HA H 3.656 0.020 . 144 244 24 TRP HB2 H 2.439 0.020 . 145 244 24 TRP HB3 H 1.214 0.002 . 146 244 24 TRP HE3 H 6.847 0.003 . 147 244 24 TRP HE1 H 9.866 0.020 . 148 244 24 TRP HZ3 H 6.748 0.020 . 149 244 24 TRP HZ2 H 6.931 0.020 . 150 244 24 TRP HH2 H 6.647 0.020 . 151 245 25 GLU H H 6.992 0.020 . 152 245 25 GLU HA H 4.019 0.020 . 153 245 25 GLU HB2 H 1.481 0.020 . 154 245 25 GLU HB3 H 1.342 0.020 . 155 245 25 GLU HG2 H 1.811 0.020 1 156 245 25 GLU HG3 H 1.811 0.020 1 157 246 26 PRO HA H 3.492 0.002 . 158 246 26 PRO HB2 H 2.034 0.003 . 159 246 26 PRO HB3 H 1.545 0.004 . 160 246 26 PRO HG2 H 1.704 0.004 . 161 246 26 PRO HG3 H 1.644 0.004 . 162 246 26 PRO HD2 H 3.170 0.001 . 163 246 26 PRO HD3 H 2.926 0.002 . 164 247 27 PRO HA H 4.222 0.020 . 165 247 27 PRO HB2 H 2.136 0.003 . 166 247 27 PRO HB3 H 1.774 0.003 . 167 247 27 PRO HG2 H 1.924 0.003 1 168 247 27 PRO HG3 H 1.924 0.003 1 169 247 27 PRO HD2 H 3.533 0.002 . 170 247 27 PRO HD3 H 3.293 0.020 . 171 248 28 VAL H H 8.041 0.001 . 172 248 28 VAL HA H 4.376 0.001 . 173 248 28 VAL HB H 1.685 0.020 . 174 248 28 VAL HG1 H 0.524 0.005 1 175 248 28 VAL HG2 H 0.548 0.005 1 176 249 29 ILE H H 8.868 0.020 . 177 249 29 ILE HA H 4.449 0.001 . 178 249 29 ILE HB H 1.821 0.001 . 179 249 29 ILE HG2 H 0.743 0.002 1 180 249 29 ILE HG12 H 1.189 0.020 . 181 249 29 ILE HG13 H 0.783 0.020 . 182 249 29 ILE HD1 H 0.592 0.020 1 183 250 30 GLN H H 8.551 0.003 . 184 250 30 GLN HA H 4.032 0.020 . 185 250 30 GLN HB2 H 1.834 0.002 1 186 250 30 GLN HB3 H 1.834 0.002 1 187 250 30 GLN HG2 H 2.191 0.003 1 188 250 30 GLN HG3 H 2.191 0.003 1 189 250 30 GLN HE21 H 7.511 0.001 . 190 250 30 GLN HE22 H 6.858 0.004 . 191 251 31 ASN H H 8.445 0.020 . 192 251 31 ASN HA H 4.546 0.003 . 193 251 31 ASN HB2 H 3.000 0.001 . 194 251 31 ASN HB3 H 2.359 0.001 . 195 251 31 ASN HD21 H 8.219 0.002 . 196 251 31 ASN HD22 H 7.548 0.020 . 197 252 32 PRO HA H 4.296 0.020 . 198 252 32 PRO HB2 H 2.234 0.001 . 199 252 32 PRO HB3 H 1.844 0.002 . 200 252 32 PRO HG2 H 1.929 0.003 1 201 252 32 PRO HG3 H 1.929 0.003 1 202 252 32 PRO HD2 H 4.028 0.002 . 203 252 32 PRO HD3 H 3.832 0.002 . 204 253 33 GLU H H 7.547 0.020 . 205 253 33 GLU HA H 4.089 0.002 . 206 253 33 GLU HB2 H 1.973 0.020 . 207 253 33 GLU HB3 H 1.653 0.020 . 208 253 33 GLU HG2 H 2.148 0.020 . 209 253 33 GLU HG3 H 2.028 0.002 . 210 254 34 TYR H H 7.657 0.020 . 211 254 34 TYR HA H 4.097 0.002 . 212 254 34 TYR HB2 H 2.886 0.002 1 213 254 34 TYR HB3 H 2.886 0.002 1 214 254 34 TYR HD1 H 6.897 0.020 1 215 254 34 TYR HD2 H 6.897 0.020 1 216 254 34 TYR HE1 H 6.644 0.020 1 217 254 34 TYR HE2 H 6.644 0.020 1 218 255 35 LYS H H 8.032 0.020 . 219 255 35 LYS HA H 4.100 0.001 . 220 255 35 LYS HB2 H 1.667 0.002 . 221 255 35 LYS HB3 H 1.414 0.005 . 222 255 35 LYS HG2 H 1.195 0.020 . 223 255 35 LYS HG3 H 1.138 0.003 . 224 255 35 LYS HD2 H 1.649 0.002 . 225 255 35 LYS HD3 H 1.459 0.002 . 226 255 35 LYS HE2 H 2.890 0.002 1 227 255 35 LYS HE3 H 2.890 0.002 1 228 256 36 GLY H H 6.691 0.003 . 229 256 36 GLY HA2 H 3.502 0.002 . 230 256 36 GLY HA3 H 3.403 0.004 . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H . _Mol_system_component_name CRT(221-256) _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 LYS H 1 LYS HA 10.0 . . 1.0 2 3JHNHA 3 GLU H 3 GLU HA 7.1 . . 1.0 3 3JHNHA 4 HIS H 4 HIS HA 11.7 . . 1.0 4 3JHNHA 5 ILE H 5 ILE HA 10.1 . . 1.0 5 3JHAHB 6 PRO HA 6 PRO HB 7.7 . . 1.0 6 3JHAHB 6 PRO HA 6 PRO HB 9.2 . . 1.0 7 2JHBHB 6 PRO HB2 6 PRO HB3 14.3 . . 2.0 8 3JHNHA 7 ASP H 7 ASP HA 7.9 . . 1.0 9 3JHAHB 7 ASP HA 7 ASP HB 11.6 . . 1.0 10 3JHAHB 7 ASP HA 7 ASP HB 6.5 . . 1.0 11 2JHBHB 7 ASP HB2 7 ASP HB3 17.5 . . 2.0 12 3JHNHA 9 ASP H 9 ASP HA 9.1 . . 1.0 13 3JHNHA 10 ALA H 10 ALA HA 10.8 . . 1.0 14 3JHAHB 10 ALA HA 10 ALA HB 12.5 . . 2.0 15 3JHNHA 11 LYS H 11 LYS HA 10.3 . . 1.0 16 3JHNHA 14 GLU H 14 GLU HA 7.6 . . 1.0 17 3JHNHA 15 ASP H 15 ASP HA 10.0 . . 1.0 18 3JHNHA 16 TRP H 16 TRP HA 7.4 . . 1.0 19 3JHAHB 16 TRP HA 16 TRP HB 6.0 . . 1.0 20 3JHAHB 16 TRP HA 16 TRP HB 13.4 . . 2.0 21 2JHBHB 16 TRP HB2 16 TRP HB3 11.4 . . 2.0 22 3JHNHA 17 ASP H 17 ASP HA 11.0 . . 1.0 23 3JHNHA 18 GLU H 18 GLU HA 11.2 . . 1.0 24 3JHNHA 19 GLU H 19 GLU HA 8.7 . . 1.0 25 3JHNHA 20 MET H 20 MET HA 11.3 . . 1.0 26 2JHBHB 20 MET HB2 20 MET HB3 13.3 . . 2.0 27 3JHNHA 21 ASP H 21 ASP HA 10.3 . . 1.0 28 3JHNHA 22 GLY H 22 GLY HA 6.5 . . 1.0 29 3JHNHA 22 GLY H 22 GLY HA 9.8 . . 1.0 30 2JHAHA 22 GLY HA2 22 GLY HA3 19.0 . . 2.0 31 3JHNHA 23 GLU H 23 GLU HA 8.0 . . 1.0 32 3JHNHA 24 TRP H 24 TRP HA 9.6 . . 1.0 33 3JHNHA 25 GLU H 25 GLU HA 10.5 . . 1.0 34 3JHAHB 25 GLU HA 25 GLU HB 6.1 . . 1.0 35 3JHAHB 25 GLU HA 25 GLU HB 14.6 . . 1.0 36 2JHBHB 25 GLU HB2 25 GLU HB3 10.6 . . 2.0 37 3JHAHB 27 PRO HA 27 PRO HB 6.1 . . 1.0 38 3JHAHB 27 PRO HA 27 PRO HB 8.9 . . 1.0 39 2JHBHB 27 PRO HB2 27 PRO HB3 13.6 . . 2.0 40 3JHNHA 28 VAL H 28 VAL HA 10.1 . . 1.0 41 3JHAHB 28 VAL HA 28 VAL HB 16.7 . . 2.0 42 3JHNHA 29 ILE H 29 ILE HA 13.1 . . 2.0 43 3JHNHA 30 GLN H 30 GLN HA 8.5 . . 1.0 44 3JHAHB 30 GLN HA 30 GLN HB2 14.0 . . 2.0 45 3JHAHB 30 GLN HA 30 GLN HB3 14.0 . . 2.0 46 3JHNHA 31 ASN H 31 ASN HA 9.5 . . 1.0 47 3JHNHA 33 GLU H 33 GLU HA 14.1 . . 2.0 48 3JHNHA 34 TYR H 34 TYR HA 9.5 . . 1.0 49 3JHAHB 34 TYR HA 34 TYR HB2 17.2 . . 2.0 50 3JHAHB 34 TYR HA 34 TYR HB3 17.2 . . 2.0 51 3JHNHA 35 LYS H 35 LYS HA 10.2 . . 1.0 52 3JHNHA 36 GLY H 36 GLY HA 6.6 . . 1.0 53 3JHNHA 36 GLY H 36 GLY HA 7.1 . . 1.0 54 2JHAHA 36 GLY HA2 36 GLY HA3 17.3 . . 2.0 stop_ save_