data_16482 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of complement repeat CR17 from LRP-1 ; _BMRB_accession_number 16482 _BMRB_flat_file_name bmr16482.str _Entry_type original _Submission_date 2009-09-07 _Accession_date 2009-09-07 _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 Guttman Miklos . . 2 Komives Elizabeth . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 244 "13C chemical shifts" 169 "15N chemical shifts" 40 "T1 relaxation values" 28 "T2 relaxation values" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2010-02-23 update BMRB 'completed entry citation' 2010-02-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Decoding of lipoprotein-receptor interactions: properties of ligand binding modules governing interactions with apolipoprotein E.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20030366 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guttman Miklos . . 2 Prieto 'J. Helena' . . 3 Croy Johnny E. . 4 Komives Elizabeth A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1207 _Page_last 1216 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LRP-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CR17 $entity_1 'CALCIUM ION' $CA stop_ _System_molecular_weight . _System_physical_state native _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 CR17 _Molecular_mass 5102.559 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GSEGKTCGPSSFSCPGTHVC VPERWLCDGDKDCADGADES IAAGCLYNST ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 GLY 5 LYS 6 THR 7 CYS 8 GLY 9 PRO 10 SER 11 SER 12 PHE 13 SER 14 CYS 15 PRO 16 GLY 17 THR 18 HIS 19 VAL 20 CYS 21 VAL 22 PRO 23 GLU 24 ARG 25 TRP 26 LEU 27 CYS 28 ASP 29 GLY 30 ASP 31 LYS 32 ASP 33 CYS 34 ALA 35 ASP 36 GLY 37 ALA 38 ASP 39 GLU 40 SER 41 ILE 42 ALA 43 ALA 44 GLY 45 CYS 46 LEU 47 TYR 48 ASN 49 SER 50 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16483 CR17 92.00 80 100.00 100.00 3.74e-25 BMRB 16509 CR1618 96.00 129 100.00 100.00 8.06e-25 PDB 2KNX "Solution Structure Of Complement Repeat Cr17 From Lrp-1" 100.00 50 100.00 100.00 6.62e-27 PDB 2KNY "Fusion Construct Of Cr17 From Lrp-1 And Apoe Residues 130-14" 92.00 80 100.00 100.00 3.74e-25 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa 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 $entity_1 'recombinant technology' . Escherichia coli . pMMHB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'contained 50mM 99% deuterated Arginine and 50mM 99% deuterated Glutamic acid, for stability' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 150 mM 'natural abundance' HEPES 20 mM '[U-99% 2H]' $entity_1 0.7 mM '[U-99% 13C; U-99% 15N]' $CA 5 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'contained 50mM 99% deuterated Arginine and 50mM 99% deuterated Glutamic acid, for stability' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 150 mM 'natural abundance' HEPES 20 mM '[U-99% 2H]' $entity_1 0.6 mM '[U-99% 15N]' $CA 5 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ 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_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.15 . M pH 7.45 . pH pressure 1 . atm temperature 307 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.45 . pH pressure 1 . atm temperature 298 . 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 external direct . . . 1.0 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CR17 _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 3.846 0.003 2 2 1 1 GLY HA3 H 3.846 0.003 2 3 1 1 GLY CA C 44.274 0.019 1 4 2 2 SER HA H 4.515 0.002 1 5 2 2 SER HB2 H 3.913 0.002 2 6 2 2 SER HB3 H 3.913 0.002 2 7 2 2 SER CA C 58.521 0.033 1 8 2 2 SER CB C 63.800 0.075 1 9 3 3 GLU H H 8.743 0.009 1 10 3 3 GLU HA H 4.317 0.006 1 11 3 3 GLU HB2 H 2.090 0.007 2 12 3 3 GLU HB3 H 1.988 0.006 2 13 3 3 GLU HG2 H 2.312 0.005 2 14 3 3 GLU HG3 H 2.312 0.005 2 15 3 3 GLU C C 178.609 0.000 1 16 3 3 GLU CA C 57.192 0.067 1 17 3 3 GLU CB C 29.943 0.026 1 18 3 3 GLU CG C 36.289 0.014 1 19 3 3 GLU N N 122.160 0.063 1 20 4 4 GLY H H 8.390 0.023 1 21 4 4 GLY HA2 H 3.938 0.003 2 22 4 4 GLY HA3 H 3.938 0.003 2 23 4 4 GLY CA C 45.376 0.045 1 24 4 4 GLY N N 109.179 0.032 1 25 5 5 LYS H H 8.124 0.007 1 26 5 5 LYS HA H 4.406 0.006 1 27 5 5 LYS HB2 H 1.772 0.011 2 28 5 5 LYS HB3 H 1.647 0.012 2 29 5 5 LYS HD2 H 1.416 0.004 2 30 5 5 LYS HD3 H 1.416 0.004 2 31 5 5 LYS HE2 H 2.991 0.012 2 32 5 5 LYS HE3 H 2.991 0.012 2 33 5 5 LYS HG2 H 1.293 0.011 2 34 5 5 LYS HG3 H 1.243 0.009 2 35 5 5 LYS CA C 56.418 0.033 1 36 5 5 LYS CB C 33.119 0.044 1 37 5 5 LYS CD C 29.254 0.020 1 38 5 5 LYS CE C 42.333 0.048 1 39 5 5 LYS CG C 25.026 0.047 1 40 5 5 LYS N N 120.708 0.026 1 41 6 6 THR H H 7.274 0.003 1 42 6 6 THR HA H 4.455 0.007 1 43 6 6 THR HB H 4.299 0.008 1 44 6 6 THR HG2 H 1.260 0.004 1 45 6 6 THR CA C 61.959 0.093 1 46 6 6 THR CB C 70.115 0.049 1 47 6 6 THR CG2 C 21.686 0.043 1 48 7 7 CYS HA H 4.687 0.018 1 49 7 7 CYS HB2 H 3.133 0.012 2 50 7 7 CYS HB3 H 2.798 0.009 2 51 7 7 CYS CA C 55.430 0.232 1 52 7 7 CYS CB C 39.440 0.082 1 53 8 8 GLY H H 8.153 0.013 1 54 8 8 GLY HA2 H 4.157 0.006 2 55 8 8 GLY HA3 H 4.117 0.006 2 56 8 8 GLY CA C 44.759 0.033 1 57 8 8 GLY N N 107.436 0.091 1 58 9 9 PRO HA H 4.473 0.006 1 59 9 9 PRO HB2 H 2.376 0.007 2 60 9 9 PRO HB3 H 2.034 0.013 2 61 9 9 PRO HD2 H 3.679 0.004 2 62 9 9 PRO HD3 H 3.679 0.004 2 63 9 9 PRO HG2 H 2.090 0.005 2 64 9 9 PRO HG3 H 2.090 0.005 2 65 9 9 PRO C C 177.242 0.060 1 66 9 9 PRO CA C 64.131 0.024 1 67 9 9 PRO CB C 32.189 0.018 1 68 9 9 PRO CD C 49.777 0.010 1 69 9 9 PRO CG C 27.377 0.033 1 70 10 10 SER H H 8.602 0.012 1 71 10 10 SER HA H 4.458 0.008 1 72 10 10 SER HB2 H 4.052 0.005 2 73 10 10 SER HB3 H 4.052 0.005 2 74 10 10 SER C C 173.856 0.060 1 75 10 10 SER CA C 58.501 0.039 1 76 10 10 SER CB C 62.707 0.058 1 77 10 10 SER N N 113.260 0.003 1 78 11 11 SER H H 7.680 0.006 1 79 11 11 SER HA H 4.956 0.010 1 80 11 11 SER HB2 H 3.514 0.018 2 81 11 11 SER HB3 H 3.514 0.018 2 82 11 11 SER C C 171.401 0.060 1 83 11 11 SER CA C 57.774 0.045 1 84 11 11 SER CB C 66.184 0.034 1 85 11 11 SER N N 114.780 0.052 1 86 12 12 PHE H H 9.421 0.015 1 87 12 12 PHE HA H 4.821 0.015 1 88 12 12 PHE HB2 H 3.035 0.006 2 89 12 12 PHE HB3 H 2.965 0.011 2 90 12 12 PHE HD1 H 7.161 0.013 3 91 12 12 PHE HD2 H 7.161 0.013 3 92 12 12 PHE HE1 H 7.307 0.015 3 93 12 12 PHE HE2 H 7.307 0.015 3 94 12 12 PHE HZ H 7.029 0.010 1 95 12 12 PHE C C 173.866 0.060 1 96 12 12 PHE CA C 56.572 0.045 1 97 12 12 PHE CB C 43.517 0.024 1 98 12 12 PHE CD1 C 132.432 0.045 3 99 12 12 PHE CE1 C 130.915 0.045 3 100 12 12 PHE CZ C 129.349 0.073 1 101 12 12 PHE N N 124.916 0.050 1 102 13 13 SER H H 7.948 0.021 1 103 13 13 SER HA H 4.737 0.004 1 104 13 13 SER HB2 H 3.640 0.003 2 105 13 13 SER HB3 H 3.534 0.012 2 106 13 13 SER C C 173.910 0.060 1 107 13 13 SER CA C 56.613 0.032 1 108 13 13 SER CB C 63.615 0.039 1 109 13 13 SER N N 121.342 0.045 1 110 14 14 CYS H H 8.312 0.029 1 111 14 14 CYS HA H 4.807 0.013 1 112 14 14 CYS HB2 H 3.692 0.007 2 113 14 14 CYS HB3 H 2.980 0.011 2 114 14 14 CYS CA C 52.881 0.078 1 115 14 14 CYS CB C 36.099 0.026 1 116 14 14 CYS N N 126.132 0.040 1 117 15 15 PRO HA H 4.275 0.004 1 118 15 15 PRO HB2 H 2.326 0.006 2 119 15 15 PRO HB3 H 2.020 0.006 2 120 15 15 PRO HD2 H 4.276 0.008 2 121 15 15 PRO HD3 H 3.927 0.012 2 122 15 15 PRO HG2 H 2.252 0.018 2 123 15 15 PRO HG3 H 2.000 0.004 2 124 15 15 PRO CA C 64.165 0.050 1 125 15 15 PRO CB C 32.177 0.009 1 126 15 15 PRO CD C 51.445 0.037 1 127 15 15 PRO CG C 27.599 0.040 1 128 16 16 GLY HA2 H 4.199 0.005 2 129 16 16 GLY HA3 H 3.743 0.002 2 130 16 16 GLY C C 174.145 0.060 1 131 16 16 GLY CA C 45.802 0.025 1 132 17 17 THR H H 7.735 0.004 1 133 17 17 THR HA H 4.791 0.008 1 134 17 17 THR HB H 4.374 0.005 1 135 17 17 THR HG2 H 1.190 0.008 1 136 17 17 THR CA C 60.528 0.011 1 137 17 17 THR CB C 72.519 0.039 1 138 17 17 THR CG2 C 21.218 0.028 1 139 17 17 THR N N 108.874 0.047 1 140 18 18 HIS HA H 4.538 0.005 1 141 18 18 HIS HB2 H 3.364 0.026 2 142 18 18 HIS HB3 H 3.161 0.049 2 143 18 18 HIS HD2 H 6.970 0.008 1 144 18 18 HIS HE1 H 7.841 0.003 1 145 18 18 HIS C C 176.629 0.060 1 146 18 18 HIS CB C 29.416 0.219 1 147 18 18 HIS CD2 C 119.864 0.061 1 148 18 18 HIS CE1 C 138.086 0.045 1 149 19 19 VAL H H 7.914 0.012 1 150 19 19 VAL HA H 4.246 0.007 1 151 19 19 VAL HB H 2.042 0.007 1 152 19 19 VAL HG1 H 1.038 0.005 2 153 19 19 VAL HG2 H 1.064 0.007 2 154 19 19 VAL CA C 63.521 0.060 1 155 19 19 VAL CB C 33.904 0.068 1 156 19 19 VAL CG1 C 21.443 0.044 2 157 19 19 VAL CG2 C 21.824 0.041 2 158 19 19 VAL N N 119.013 0.117 1 159 20 20 CYS H H 8.844 0.029 1 160 20 20 CYS HA H 5.520 0.009 1 161 20 20 CYS HB2 H 2.894 0.004 2 162 20 20 CYS HB3 H 2.743 0.007 2 163 20 20 CYS CA C 53.649 0.045 1 164 20 20 CYS CB C 42.656 0.048 1 165 21 21 VAL H H 9.546 0.029 1 166 21 21 VAL HA H 4.787 0.012 1 167 21 21 VAL HB H 2.297 0.011 1 168 21 21 VAL HG1 H 1.149 0.012 2 169 21 21 VAL HG2 H 1.213 0.009 2 170 21 21 VAL CA C 58.280 0.060 1 171 21 21 VAL CB C 34.202 0.033 1 172 21 21 VAL CG1 C 20.837 0.057 2 173 21 21 VAL CG2 C 22.410 0.076 2 174 21 21 VAL N N 120.700 0.041 1 175 22 22 PRO HA H 4.363 0.008 1 176 22 22 PRO HB2 H 2.146 0.012 2 177 22 22 PRO HB3 H 1.289 0.011 2 178 22 22 PRO HD2 H 3.039 0.017 2 179 22 22 PRO HD3 H 2.536 0.024 2 180 22 22 PRO HG2 H 1.889 0.029 2 181 22 22 PRO HG3 H 0.748 0.021 2 182 22 22 PRO C C 177.177 0.060 1 183 22 22 PRO CA C 62.772 0.038 1 184 22 22 PRO CB C 32.521 0.023 1 185 22 22 PRO CD C 48.841 0.015 1 186 23 23 GLU H H 8.140 0.006 1 187 23 23 GLU HA H 3.929 0.006 1 188 23 23 GLU HB2 H 2.060 0.005 2 189 23 23 GLU HB3 H 1.969 0.006 2 190 23 23 GLU HG2 H 2.251 0.022 2 191 23 23 GLU HG3 H 2.251 0.022 2 192 23 23 GLU C C 178.691 0.060 1 193 23 23 GLU CA C 59.455 0.025 1 194 23 23 GLU CB C 29.391 0.065 1 195 23 23 GLU CG C 36.363 0.024 1 196 23 23 GLU N N 121.344 0.049 1 197 24 24 ARG H H 8.148 0.006 1 198 24 24 ARG HA H 4.301 0.013 1 199 24 24 ARG HB2 H 1.907 0.013 2 200 24 24 ARG HB3 H 1.907 0.013 2 201 24 24 ARG HD2 H 3.225 0.014 2 202 24 24 ARG HD3 H 3.225 0.014 2 203 24 24 ARG HG2 H 1.769 0.005 2 204 24 24 ARG HG3 H 1.636 0.005 2 205 24 24 ARG C C 176.507 0.060 1 206 24 24 ARG CA C 57.695 0.032 1 207 24 24 ARG CB C 29.688 0.049 1 208 24 24 ARG CD C 43.334 0.037 1 209 24 24 ARG CG C 27.234 0.209 1 210 24 24 ARG N N 116.183 0.052 1 211 25 25 TRP H H 8.092 0.011 1 212 25 25 TRP HA H 5.319 0.005 1 213 25 25 TRP HB2 H 3.922 0.008 2 214 25 25 TRP HB3 H 3.046 0.012 2 215 25 25 TRP HD1 H 6.862 0.015 1 216 25 25 TRP HE1 H 9.943 0.010 1 217 25 25 TRP HE3 H 7.428 0.052 1 218 25 25 TRP HH2 H 7.258 0.003 1 219 25 25 TRP HZ2 H 7.364 0.010 1 220 25 25 TRP HZ3 H 7.231 0.009 1 221 25 25 TRP C C 177.347 0.060 1 222 25 25 TRP CA C 54.692 0.060 1 223 25 25 TRP CB C 28.137 0.063 1 224 25 25 TRP CD1 C 123.412 0.070 1 225 25 25 TRP CE3 C 121.335 0.202 1 226 25 25 TRP CH2 C 125.136 0.118 1 227 25 25 TRP CZ2 C 114.702 0.049 1 228 25 25 TRP CZ3 C 121.416 0.056 1 229 25 25 TRP N N 117.355 0.048 1 230 25 25 TRP NE1 N 125.951 0.062 1 231 26 26 LEU H H 7.984 0.007 1 232 26 26 LEU HA H 4.584 0.011 1 233 26 26 LEU HB2 H 1.924 0.009 2 234 26 26 LEU HB3 H 1.599 0.007 2 235 26 26 LEU HD1 H 0.433 0.007 2 236 26 26 LEU HD2 H 0.882 0.014 2 237 26 26 LEU HG H 1.871 0.012 1 238 26 26 LEU C C 176.280 0.060 1 239 26 26 LEU CA C 55.274 0.067 1 240 26 26 LEU CB C 40.394 0.039 1 241 26 26 LEU CD1 C 22.181 0.025 2 242 26 26 LEU CD2 C 24.683 0.033 2 243 26 26 LEU CG C 26.793 0.054 1 244 26 26 LEU N N 125.873 0.053 1 245 27 27 CYS H H 8.811 0.010 1 246 27 27 CYS HA H 4.579 0.011 1 247 27 27 CYS HB2 H 3.349 0.012 2 248 27 27 CYS HB3 H 3.122 0.008 2 249 27 27 CYS C C 175.946 0.000 1 250 27 27 CYS CA C 54.731 0.078 1 251 27 27 CYS CB C 34.415 0.024 1 252 27 27 CYS N N 120.227 0.054 1 253 28 28 ASP H H 9.697 0.007 1 254 28 28 ASP HA H 4.833 0.006 1 255 28 28 ASP HB2 H 3.214 0.015 2 256 28 28 ASP HB3 H 2.486 0.007 2 257 28 28 ASP C C 177.792 0.060 1 258 28 28 ASP CA C 52.778 0.101 1 259 28 28 ASP CB C 41.978 0.069 1 260 28 28 ASP N N 121.331 0.049 1 261 29 29 GLY H H 9.677 0.015 1 262 29 29 GLY HA2 H 4.319 0.007 2 263 29 29 GLY HA3 H 3.498 0.005 2 264 29 29 GLY C C 173.393 0.060 1 265 29 29 GLY CA C 45.510 0.019 1 266 29 29 GLY N N 111.914 0.040 1 267 30 30 ASP H H 7.607 0.008 1 268 30 30 ASP HA H 4.953 0.002 1 269 30 30 ASP HB2 H 2.451 0.016 2 270 30 30 ASP HB3 H 2.451 0.016 2 271 30 30 ASP CA C 52.374 0.067 1 272 30 30 ASP CB C 42.462 0.022 1 273 30 30 ASP N N 118.986 0.051 1 274 31 31 LYS HA H 4.369 0.011 1 275 31 31 LYS HB2 H 1.943 0.015 2 276 31 31 LYS HB3 H 1.825 0.004 2 277 31 31 LYS HD2 H 1.705 0.005 2 278 31 31 LYS HD3 H 1.705 0.005 2 279 31 31 LYS HE2 H 3.007 0.003 2 280 31 31 LYS HE3 H 3.007 0.003 2 281 31 31 LYS HG2 H 1.682 0.008 2 282 31 31 LYS HG3 H 1.218 0.005 2 283 31 31 LYS C C 174.085 0.060 1 284 31 31 LYS CA C 57.447 0.042 1 285 31 31 LYS CB C 30.875 0.031 1 286 31 31 LYS CD C 29.663 0.026 1 287 31 31 LYS CE C 42.017 0.027 1 288 31 31 LYS CG C 25.708 0.040 1 289 32 32 ASP H H 10.185 0.008 1 290 32 32 ASP HA H 4.669 0.008 1 291 32 32 ASP HB2 H 2.928 0.006 2 292 32 32 ASP HB3 H 2.749 0.005 2 293 32 32 ASP C C 177.832 0.060 1 294 32 32 ASP CA C 57.071 0.029 1 295 32 32 ASP CB C 43.713 0.033 1 296 32 32 ASP N N 129.069 0.062 1 297 33 33 CYS H H 8.513 0.006 1 298 33 33 CYS HA H 5.064 0.012 1 299 33 33 CYS HB2 H 3.765 0.015 2 300 33 33 CYS HB3 H 3.031 0.009 2 301 33 33 CYS CA C 52.573 0.059 1 302 33 33 CYS CB C 37.995 0.024 1 303 33 33 CYS N N 117.397 0.046 1 304 34 34 ALA HA H 4.177 0.004 1 305 34 34 ALA HB H 1.549 0.013 1 306 34 34 ALA C C 178.351 0.060 1 307 34 34 ALA CA C 55.795 0.046 1 308 34 34 ALA CB C 18.258 0.030 1 309 35 35 ASP H H 8.170 0.013 1 310 35 35 ASP HA H 4.664 0.004 1 311 35 35 ASP HB2 H 3.138 0.013 2 312 35 35 ASP HB3 H 2.645 0.005 2 313 35 35 ASP C C 178.649 0.060 1 314 35 35 ASP CA C 52.719 0.030 1 315 35 35 ASP CB C 40.882 0.028 1 316 35 35 ASP N N 113.279 0.058 1 317 36 36 GLY H H 8.389 0.011 1 318 36 36 GLY HA2 H 4.060 0.012 2 319 36 36 GLY HA3 H 3.668 0.008 2 320 36 36 GLY C C 177.292 0.060 1 321 36 36 GLY CA C 46.310 0.044 1 322 36 36 GLY N N 105.842 0.056 1 323 37 37 ALA H H 8.622 0.014 1 324 37 37 ALA HA H 4.125 0.005 1 325 37 37 ALA HB H 1.900 0.008 1 326 37 37 ALA C C 179.201 0.060 1 327 37 37 ALA CA C 56.135 0.032 1 328 37 37 ALA CB C 19.977 0.042 1 329 37 37 ALA N N 122.946 0.050 1 330 38 38 ASP H H 9.788 0.015 1 331 38 38 ASP HA H 3.745 0.014 1 332 38 38 ASP HB2 H 2.830 0.011 2 333 38 38 ASP HB3 H 2.716 0.010 2 334 38 38 ASP C C 172.543 0.060 1 335 38 38 ASP CA C 55.020 0.025 1 336 38 38 ASP CB C 40.792 0.040 1 337 38 38 ASP N N 110.881 0.076 1 338 39 39 GLU H H 7.617 0.011 1 339 39 39 GLU HA H 4.816 0.011 1 340 39 39 GLU HB2 H 2.558 0.015 2 341 39 39 GLU HB3 H 1.670 0.010 2 342 39 39 GLU HG2 H 2.183 0.008 2 343 39 39 GLU HG3 H 1.958 0.009 2 344 39 39 GLU C C 175.649 0.060 1 345 39 39 GLU CA C 54.237 0.068 1 346 39 39 GLU CB C 30.641 0.041 1 347 39 39 GLU CG C 36.810 0.046 1 348 39 39 GLU N N 115.720 0.052 1 349 40 40 SER H H 7.372 0.006 1 350 40 40 SER HA H 4.929 0.013 1 351 40 40 SER HB2 H 4.395 0.011 2 352 40 40 SER HB3 H 4.024 0.007 2 353 40 40 SER C C 176.001 0.060 1 354 40 40 SER CA C 57.592 0.056 1 355 40 40 SER CB C 67.911 0.045 1 356 40 40 SER N N 115.668 0.047 1 357 41 41 ILE H H 8.764 0.014 1 358 41 41 ILE HA H 4.137 0.007 1 359 41 41 ILE HB H 1.964 0.014 1 360 41 41 ILE HD1 H 0.953 0.010 1 361 41 41 ILE HG12 H 1.583 0.005 1 362 41 41 ILE HG13 H 1.330 0.007 1 363 41 41 ILE HG2 H 1.103 0.013 1 364 41 41 ILE HG2 H 1.103 0.013 1 365 41 41 ILE C C 179.215 0.060 1 366 41 41 ILE CA C 63.997 0.039 1 367 41 41 ILE CB C 38.196 0.032 1 368 41 41 ILE CD1 C 13.664 0.029 1 369 41 41 ILE CG1 C 28.509 0.035 1 370 41 41 ILE CG2 C 17.472 0.040 1 371 41 41 ILE N N 120.825 0.056 1 372 42 42 ALA H H 8.210 0.012 1 373 42 42 ALA HA H 4.290 0.014 1 374 42 42 ALA HB H 1.619 0.010 1 375 42 42 ALA C C 178.533 0.000 1 376 42 42 ALA CA C 54.778 0.062 1 377 42 42 ALA CB C 18.414 0.035 1 378 42 42 ALA N N 124.652 0.072 1 379 43 43 ALA H H 7.428 0.007 1 380 43 43 ALA HA H 4.302 0.004 1 381 43 43 ALA HB H 1.234 0.012 1 382 43 43 ALA C C 176.592 0.060 1 383 43 43 ALA CA C 51.772 0.043 1 384 43 43 ALA CB C 20.036 0.030 1 385 43 43 ALA N N 118.776 0.054 1 386 44 44 GLY H H 7.948 0.009 1 387 44 44 GLY HA2 H 4.239 0.010 2 388 44 44 GLY HA3 H 3.729 0.019 2 389 44 44 GLY C C 174.505 0.060 1 390 44 44 GLY CA C 44.945 0.057 1 391 44 44 GLY N N 104.253 0.056 1 392 45 45 CYS H H 7.378 0.010 1 393 45 45 CYS HA H 4.681 0.016 1 394 45 45 CYS HB2 H 3.026 0.010 2 395 45 45 CYS HB3 H 2.146 0.009 2 396 45 45 CYS C C 174.507 0.060 1 397 45 45 CYS CA C 52.626 0.025 1 398 45 45 CYS CB C 34.214 0.026 1 399 45 45 CYS N N 117.649 0.063 1 400 46 46 LEU H H 8.264 0.007 1 401 46 46 LEU HA H 4.316 0.007 1 402 46 46 LEU HB2 H 1.524 0.012 2 403 46 46 LEU HB3 H 1.524 0.012 2 404 46 46 LEU HD1 H 0.867 0.009 2 405 46 46 LEU HD2 H 0.932 0.013 2 406 46 46 LEU HG H 1.569 0.016 1 407 46 46 LEU C C 176.857 0.060 1 408 46 46 LEU CA C 55.308 0.035 1 409 46 46 LEU CB C 42.686 0.028 1 410 46 46 LEU CD1 C 23.576 0.030 2 411 46 46 LEU CD2 C 24.995 0.041 2 412 46 46 LEU CG C 27.118 0.051 1 413 46 46 LEU N N 122.480 0.057 1 414 47 47 TYR H H 7.984 0.010 1 415 47 47 TYR HA H 4.638 0.003 1 416 47 47 TYR HB2 H 3.114 0.004 2 417 47 47 TYR HB3 H 2.954 0.007 2 418 47 47 TYR HD1 H 7.127 0.008 3 419 47 47 TYR HD2 H 7.127 0.008 3 420 47 47 TYR HE1 H 6.851 0.008 3 421 47 47 TYR HE2 H 6.851 0.008 3 422 47 47 TYR CA C 57.349 0.033 1 423 47 47 TYR CB C 38.930 0.029 1 424 47 47 TYR CD1 C 133.349 0.064 3 425 47 47 TYR CE1 C 118.196 0.033 3 426 47 47 TYR N N 119.022 0.048 1 427 48 48 ASN H H 8.344 0.005 1 428 48 48 ASN HA H 4.842 0.006 1 429 48 48 ASN HB2 H 2.859 0.005 2 430 48 48 ASN HB3 H 2.737 0.003 2 431 48 48 ASN HD21 H 7.599 0.003 2 432 48 48 ASN HD22 H 6.893 0.003 2 433 48 48 ASN C C 178.355 0.060 1 434 48 48 ASN CA C 53.087 0.035 1 435 48 48 ASN CB C 39.291 0.023 1 436 48 48 ASN N N 119.774 0.026 1 437 48 48 ASN ND2 N 111.834 0.274 1 438 49 49 SER H H 8.200 0.018 1 439 49 49 SER HA H 4.553 0.001 1 440 49 49 SER HB2 H 3.950 0.007 2 441 49 49 SER HB3 H 3.950 0.007 2 442 49 49 SER C C 173.999 0.060 1 443 49 49 SER CA C 58.526 0.034 1 444 49 49 SER CB C 64.158 0.086 1 445 49 49 SER N N 116.108 0.094 1 446 50 50 THR H H 7.844 0.009 1 447 50 50 THR HA H 4.223 0.003 1 448 50 50 THR HB H 4.297 0.003 1 449 50 50 THR HG2 H 1.218 0.002 1 450 50 50 THR CA C 63.391 0.045 1 451 50 50 THR CB C 70.831 0.018 1 452 50 50 THR CG2 C 22.135 0.016 1 453 50 50 THR N N 120.143 0.054 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name CR17 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 11 SER N 575.4 7.86 2 12 PHE N 599.1 83.3 3 13 SER N 554.3 5.71 4 17 THR N 586.6 20.5 5 23 GLU N 558.1 5.82 6 24 ARG N 551.2 15.5 7 25 TRP N 622.3 25.2 8 26 LEU N 508.9 7.6 9 27 CYS N 538 7.85 10 28 ASP N 553.7 6.37 11 29 GLY N 537.3 12.7 12 30 ASP N 570.1 8.24 13 32 ASP N 593.4 4.25 14 33 CYS N 652.5 11.1 15 35 ASP N 563.1 11 16 36 GLY N 576.3 5.43 17 37 ALA N 535.1 10.4 18 38 ASP N 556.7 10 19 39 GLU N 539.1 3.32 20 40 SER N 647.3 10.9 21 41 ILE N 558.6 10.3 22 42 ALA N 520.4 32.6 23 43 ALA N 580.9 8.93 24 44 GLY N 556.8 4.94 25 45 CYS N 563.4 4.8 26 46 LEU N 602.2 11.1 27 47 TYR N 661.3 24.9 28 50 THR N 1116 20.8 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name CR17 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 11 SER N 4.69 67.42 . . 2 12 PHE N 26.2 115.9 . . 3 13 SER N 3.73 104.9 . . 4 17 THR N 2.25 68.01 . . 5 23 GLU N 2.65 66.94 . . 6 24 ARG N 1.93 49.55 . . 7 25 TRP N 6.79 72.35 . . 8 26 LEU N 1.73 84.72 . . 9 27 CYS N 1.68 86.64 . . 10 28 ASP N 1.21 97.61 . . 11 29 GLY N 4.33 104.8 . . 12 30 ASP N 1.3 73.64 . . 13 32 ASP N 2.97 97.33 . . 14 33 CYS N 2.31 83.43 . . 15 35 ASP N 6.04 105.8 . . 16 36 GLY N 6.93 96.77 . . 17 37 ALA N 1.83 98.58 . . 18 38 ASP N 2.45 88.64 . . 19 39 GLU N 2.31 103.3 . . 20 40 SER N 3.68 98.49 . . 21 41 ILE N 2.5 90.74 . . 22 42 ALA N 2.56 106 . . 23 43 ALA N 1.6 101 . . 24 44 GLY N 2.29 96.55 . . 25 45 CYS N 3.12 91.74 . . 26 46 LEU N 7.83 134.1 . . 27 47 TYR N 10.6 153.2 . . 28 50 THR N 35.5 436.2 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _Mol_system_component_name CR17 _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 11 SER 0.6404 0.0045 12 PHE 0.8773 0.0168 13 SER 0.7731 0.0281 17 THR 0.7339 0.0093 23 GLU 0.5419 0.0008 24 ARG 0.4587 0.0186 25 TRP 0.4691 0.0401 26 LEU 0.7657 0.0063 27 CYS 0.6876 0.0088 28 ASP 0.7342 0.0073 29 GLY 0.6541 0.0237 30 ASP 0.7361 0.0157 32 ASP 0.7560 0.0195 33 CYS 0.7598 0.0281 35 ASP 0.7499 0.0052 36 GLY 0.5958 0.0115 37 ALA 0.7755 0.0058 38 ASP 0.6720 0.0075 39 GLU 0.7299 0.0009 40 SER 0.7190 0.0004 41 ILE 0.7240 0.0188 42 ALA 0.7301 0.0171 43 ALA 0.6888 0.0077 44 GLY 0.6933 0.0058 45 CYS 0.7346 0.0015 46 LEU 0.5259 0.0194 47 TYR 0.2872 0.0125 50 THR -0.9570 0.0025 stop_ save_