data_15418 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the S100A6 dimer in complex with a binding fragment of the Siah-1 interacting protein ; _BMRB_accession_number 15418 _BMRB_flat_file_name bmr15418.str _Entry_type original _Submission_date 2007-08-06 _Accession_date 2007-08-06 _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 Lee Young-Tae . . 2 Chazin Walter J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 337 "13C chemical shifts" 295 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-29 original author . stop_ _Original_release_date 2008-10-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the S100A6 complex with a fragment from the C-terminal domain of Siah-1 interacting protein: a novel mode for S100 protein target recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18803400 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Young-Tae . . 2 Dimitrova Yoana N. . 3 Schneider Gabriela . . 4 Ridenour Whitney B. . 5 Bhattacharya Shibani . . 6 Soss Sarah E. . 7 Caprioli Richard M. . 8 Filipek Anna . . 9 Chazin Walter J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10921 _Page_last 10932 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex of S100A6 and SIP(189-219)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protein, 1' $S100A6 'protein, 2' $S100A6 'peptide, 1' $SIP(189-219) 'peptide, 2' $SIP(189-219) stop_ _System_molecular_weight 28200 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100A6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A6 _Molecular_mass 10168.827 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MASPLDQAIGLLIGIFHKYS GKEGDKHTLSKKELKELIQK ELTIGSKLQDAEIVKLMDDL DRNKDQEVNFQEYITFLGAL AMIYNEALKG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 PRO 5 LEU 6 ASP 7 GLN 8 ALA 9 ILE 10 GLY 11 LEU 12 LEU 13 ILE 14 GLY 15 ILE 16 PHE 17 HIS 18 LYS 19 TYR 20 SER 21 GLY 22 LYS 23 GLU 24 GLY 25 ASP 26 LYS 27 HIS 28 THR 29 LEU 30 SER 31 LYS 32 LYS 33 GLU 34 LEU 35 LYS 36 GLU 37 LEU 38 ILE 39 GLN 40 LYS 41 GLU 42 LEU 43 THR 44 ILE 45 GLY 46 SER 47 LYS 48 LEU 49 GLN 50 ASP 51 ALA 52 GLU 53 ILE 54 VAL 55 LYS 56 LEU 57 MET 58 ASP 59 ASP 60 LEU 61 ASP 62 ARG 63 ASN 64 LYS 65 ASP 66 GLN 67 GLU 68 VAL 69 ASN 70 PHE 71 GLN 72 GLU 73 TYR 74 ILE 75 THR 76 PHE 77 LEU 78 GLY 79 ALA 80 LEU 81 ALA 82 MET 83 ILE 84 TYR 85 ASN 86 GLU 87 ALA 88 LEU 89 LYS 90 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 4430 "CALCYCLIN (RABBIT)" 100.00 90 100.00 100.00 5.27e-56 PDB 1A03 "The Three-Dimensional Structure Of Ca2+-Bound Calcyclin: Implications For Ca2+-Signal Transduction By S100 Proteins, Nmr, 20 St" 100.00 90 100.00 100.00 5.27e-56 PDB 1CNP "The Structure Of Calcyclin Reveals A Novel Homodimeric Fold For S100 Ca2+-Binding Proteins, Nmr, 22 Structures" 100.00 90 100.00 100.00 5.27e-56 PDB 1JWD "Ca2+-Induced Structural Changes In Calcyclin: High- Resolution Solution Structure Of Ca2+-Bound Calcyclin." 100.00 90 100.00 100.00 5.27e-56 PDB 2CNP "High Resolution Solution Structure Of Apo Rabbit Calcyclin, Nmr, 22 Structures" 100.00 90 100.00 100.00 5.27e-56 PDB 2JTT "Solution Structure Of Calcium Loaded S100a6 Bound To C- Terminal Siah-1 Interacting Protein" 100.00 90 100.00 100.00 5.27e-56 DBJ BAA01707 "calcyclin [Oryctolagus sp.]" 100.00 90 100.00 100.00 5.27e-56 REF NP_001182671 "protein S100-A6 [Oryctolagus cuniculus]" 100.00 90 100.00 100.00 5.27e-56 SP P30801 "RecName: Full=Protein S100-A6; AltName: Full=Calcyclin; AltName: Full=Lung 10 kDa protein; AltName: Full=S100 calcium-binding p" 100.00 90 100.00 100.00 5.27e-56 stop_ save_ save_SIP(189-219) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SIP(189-219) _Molecular_mass 3648.154 _Mol_thiol_state 'not present' _Details . _Residue_count 35 _Mol_residue_sequence ; GPGSSEGLMNVLKKIYEDGD DDMKRTINKAWVESR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 GLY 4 -1 SER 5 189 SER 6 190 GLU 7 191 GLY 8 192 LEU 9 193 MET 10 194 ASN 11 195 VAL 12 196 LEU 13 197 LYS 14 198 LYS 15 199 ILE 16 200 TYR 17 201 GLU 18 202 ASP 19 203 GLY 20 204 ASP 21 205 ASP 22 206 ASP 23 207 MET 24 208 LYS 25 209 ARG 26 210 THR 27 211 ILE 28 212 ASN 29 213 LYS 30 214 ALA 31 215 TRP 32 216 VAL 33 217 GLU 34 218 SER 35 219 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 PDB 2JTT "Solution Structure Of Calcium Loaded S100a6 Bound To C- Terminal Siah-1 Interacting Protein" 100.00 35 100.00 100.00 1.09e-15 DBJ BAE01932 "unnamed protein product [Macaca fascicularis]" 88.57 228 100.00 100.00 4.24e-12 DBJ BAG36086 "unnamed protein product [Homo sapiens]" 88.57 228 100.00 100.00 4.28e-12 DBJ BAG52713 "unnamed protein product [Homo sapiens]" 88.57 201 100.00 100.00 5.82e-12 EMBL CAA22910 "hypothetical protein [Homo sapiens]" 88.57 228 100.00 100.00 4.28e-12 EMBL CAH92462 "hypothetical protein [Pongo abelii]" 88.57 228 100.00 100.00 4.32e-12 GB AAC16757 "calcyclin binding protein [Mus musculus]" 88.57 247 100.00 100.00 4.33e-12 GB AAC21458 "calcyclin binding protein [Homo sapiens]" 88.57 228 100.00 100.00 4.28e-12 GB AAG34170 "calcyclin binding protein [Homo sapiens]" 88.57 228 100.00 100.00 4.28e-12 GB AAH05975 "Calcyclin binding protein [Homo sapiens]" 88.57 228 100.00 100.00 4.28e-12 GB AAH22352 "Calcyclin binding protein [Homo sapiens]" 88.57 228 100.00 100.00 4.28e-12 REF NP_001004208 "calcyclin-binding protein [Rattus norvegicus]" 88.57 229 100.00 100.00 4.05e-12 REF NP_001007215 "calcyclin-binding protein isoform 2 [Homo sapiens]" 88.57 185 100.00 100.00 4.93e-12 REF NP_001029981 "calcyclin-binding protein [Bos taurus]" 88.57 230 100.00 100.00 4.28e-12 REF NP_001127554 "calcyclin-binding protein [Pongo abelii]" 88.57 228 100.00 100.00 4.32e-12 REF NP_001253590 "calcyclin-binding protein [Macaca mulatta]" 88.57 228 100.00 100.00 4.24e-12 SP Q3T168 "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Bos taurus]" 88.57 230 100.00 100.00 4.28e-12 SP Q4R4P3 "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Macaca fascicularis]" 88.57 228 100.00 100.00 4.24e-12 SP Q5R6Z8 "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Pongo abelii]" 88.57 228 100.00 100.00 4.32e-12 SP Q6AYK6 "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Rattus norvegicus]" 88.57 229 100.00 100.00 4.05e-12 SP Q9CXW3 "RecName: Full=Calcyclin-binding protein; Short=CacyBP; AltName: Full=Siah-interacting protein [Mus musculus]" 88.57 229 100.00 100.00 3.97e-12 TPG DAA21139 "TPA: calcyclin-binding protein [Bos taurus]" 88.57 230 100.00 100.00 4.28e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A6 rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus $SIP(189-219) Mouse 10090 Eukaryota Metazoa Mus musculus 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 $S100A6 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pET1120 $SIP(189-219) 'recombinant technology' . Escherichia coli BL21(DE3) pBG102 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D-SIP_U-A6 _Saveframe_category sample _Sample_type solution _Details 'Contains double-labeled SIP(189-219) and unlabeled S100A6. 2% TFE(trifluoroethanol) was added to improve spectral quality.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIP(189-219) 1 mM '[U-100% 13C; U-100% 15N]' $S100A6 1 mM 'natural abundance' TRIS 0.05 mM [U-2H] Ca2+ 0.01 mM 'natural abundance' H2O 93 % . D2O 5 % . d-TFE 2 % . stop_ save_ save_15-SIP_U-A6 _Saveframe_category sample _Sample_type solution _Details 'Contains 15N-labeled SIP(189-219) and unlabeled S100A6. 2% d-TFE was added to improve spectral quality' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIP(189-219) 1 mM '[U-100% 15N]' $S100A6 1 mM 'natural abundance' TRIS 0.05 mM [U-2H] Ca2+ 0.01 mM 'natural abundance' H2O 93 % . D2O 5 % . d-TFE 2 % . stop_ save_ save_13-SIP_U-A6 _Saveframe_category sample _Sample_type solution _Details 'Contains 13C-labeled SIP(189-219) and unlabeled S100A6. 2% d-TFE was added to improve spectral quality.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIP(189-219) 1 mM '[U-100% 13C]' $S100A6 1 mM 'natural abundance' TRIS 0.05 mM [U-2H] Ca2+ 0.01 mM 'natural abundance' D2O 98 % . d-TFE 2 % . stop_ save_ save_13-SIP_15-A6 _Saveframe_category sample _Sample_type solution _Details 'Contains 13C-labeled SIP(189-219) and 15N-labeled S100A6. 2% TFE was added to improve spectral quality.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIP(189-219) 2.3 mM '[U-100% 13C]' $S100A6 2.3 mM '[U-100% 15N]' TRIS 0.05 mM [U-2H] Ca2+ 0.01 mM 'natural abundance' H2O 93 % . D2O 5 % . d-TFE 2 % . stop_ save_ save_U-SIP_D_A6 _Saveframe_category sample _Sample_type solution _Details 'Contains unlabeled SIP(189-219) and double-labeled S100A6. 2% TFE was added to improve spectral quality.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIP(189-219) 1 mM 'natural abundance' $S100A6 1 mM '[U-100% 13C; U-100% 15N]' TRIS 0.05 mM [U-2H] Ca2+ 0.01 mM 'natural abundance' H2O 93 % . D2O 5 % . d-TFE 2 % . 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_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Structure calculation' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15-SIP_U-A6 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15-SIP_U-A6 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $D-SIP_U-A6 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $D-SIP_U-A6 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $D-SIP_U-A6 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $D-SIP_U-A6 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13-SIP_U-A6 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13-SIP_U-A6 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13-SIP_U-A6 save_ save_3D_13C-filtered_15N-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered 15N-edited NOESY' _Sample_label $13-SIP_15-A6 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $U-SIP_D_A6 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $U-SIP_D_A6 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $U-SIP_D_A6 save_ ####################### # Sample conditions # ####################### save_All_samples _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.08 . M pH 6.5 . pH pressure 1 . atm temperature 318 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.582 internal indirect . . . 0.251449530 $entry_citation $entry_citation water H 1 protons ppm 4.582 internal direct . . . 1.0 $entry_citation $entry_citation water N 15 protons ppm 4.582 internal indirect . . . 0.101329118 $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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-13C HSQC' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15-SIP_U-A6 $D-SIP_U-A6 $13-SIP_U-A6 $U-SIP_D_A6 stop_ _Sample_conditions_label $All_samples _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'protein, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.605 0.02 1 2 1 1 MET HG2 H 2.576 0.02 1 3 1 1 MET HG3 H 2.576 0.02 1 4 1 1 MET CA C 53.669 0.107 1 5 1 1 MET CB C 33.436 0.5 1 6 2 2 ALA H H 8.191 0.073 1 7 2 2 ALA CA C 51.957 0.130 1 8 2 2 ALA CB C 19.580 0.5 1 9 2 2 ALA N N 124.666 0.024 1 10 3 3 SER H H 8.829 0.079 1 11 3 3 SER CA C 57.221 0.5 1 12 3 3 SER N N 119.917 0.053 1 13 4 4 PRO CA C 66.688 0.094 1 14 4 4 PRO CB C 32.553 0.5 1 15 5 5 LEU H H 9.146 0.079 1 16 5 5 LEU CA C 59.017 0.068 1 17 5 5 LEU CB C 42.341 0.5 1 18 5 5 LEU N N 117.902 0.038 1 19 6 6 ASP H H 7.572 0.072 1 20 6 6 ASP CA C 57.997 0.096 1 21 6 6 ASP CB C 40.910 0.5 1 22 6 6 ASP N N 118.259 0.028 1 23 7 7 GLN H H 8.660 0.073 1 24 7 7 GLN HA H 4.064 0.02 1 25 7 7 GLN HB2 H 2.284 0.02 1 26 7 7 GLN HB3 H 2.284 0.02 1 27 7 7 GLN HG2 H 2.495 0.02 1 28 7 7 GLN HG3 H 2.495 0.02 1 29 7 7 GLN CA C 59.270 0.122 1 30 7 7 GLN CB C 28.468 0.5 1 31 7 7 GLN N N 119.558 0.024 1 32 8 8 ALA H H 8.253 0.067 1 33 8 8 ALA CA C 55.519 0.087 1 34 8 8 ALA CB C 18.113 0.5 1 35 8 8 ALA N N 123.628 0.033 1 36 9 9 ILE H H 8.134 0.062 1 37 9 9 ILE CA C 65.261 0.048 1 38 9 9 ILE CB C 37.023 0.5 1 39 9 9 ILE N N 117.056 0.005 1 40 10 10 GLY H H 8.515 0.069 1 41 10 10 GLY HA3 H 3.773 0.02 1 42 10 10 GLY CA C 47.637 0.113 1 43 10 10 GLY N N 106.202 0.035 1 44 11 11 LEU H H 8.212 0.061 1 45 11 11 LEU CA C 58.354 0.107 1 46 11 11 LEU CB C 41.683 0.5 1 47 11 11 LEU N N 124.624 0.039 1 48 12 12 LEU H H 7.971 0.068 1 49 12 12 LEU HA H 4.144 0.02 1 50 12 12 LEU HB2 H 2.250 0.02 1 51 12 12 LEU HB3 H 2.250 0.02 1 52 12 12 LEU HD1 H 0.871 0.02 1 53 12 12 LEU HD2 H 0.871 0.02 1 54 12 12 LEU HG H 1.483 0.02 1 55 12 12 LEU CA C 58.691 0.066 1 56 12 12 LEU CB C 40.657 0.5 1 57 12 12 LEU N N 118.095 0.034 1 58 13 13 ILE H H 8.379 0.066 1 59 13 13 ILE CA C 66.405 0.066 1 60 13 13 ILE CB C 38.916 0.5 1 61 13 13 ILE N N 121.161 0.021 1 62 14 14 GLY H H 8.823 0.069 1 63 14 14 GLY HA2 H 4.147 0.02 2 64 14 14 GLY HA3 H 3.982 0.02 2 65 14 14 GLY CA C 47.750 0.113 1 66 14 14 GLY N N 108.982 0.024 1 67 15 15 ILE H H 8.681 0.061 1 68 15 15 ILE CA C 64.996 0.057 1 69 15 15 ILE CB C 37.107 0.5 1 70 15 15 ILE N N 121.601 0.044 1 71 16 16 PHE H H 7.103 0.067 1 72 16 16 PHE CA C 62.910 0.065 1 73 16 16 PHE CB C 38.782 0.5 1 74 16 16 PHE N N 118.660 0.014 1 75 17 17 HIS H H 7.591 0.062 1 76 17 17 HIS HA H 4.793 0.02 1 77 17 17 HIS HB3 H 3.041 0.02 1 78 17 17 HIS CA C 58.125 0.092 1 79 17 17 HIS CB C 29.584 0.5 1 80 17 17 HIS N N 114.968 0.013 1 81 18 18 LYS H H 8.144 0.067 1 82 18 18 LYS CA C 58.975 0.065 1 83 18 18 LYS CB C 32.379 0.5 1 84 18 18 LYS N N 122.373 0.019 1 85 19 19 TYR H H 6.999 0.065 1 86 19 19 TYR CA C 60.318 0.089 1 87 19 19 TYR CB C 40.355 0.5 1 88 19 19 TYR N N 113.614 0.013 1 89 20 20 SER H H 8.432 0.074 1 90 20 20 SER CA C 61.897 0.011 1 91 20 20 SER CB C 61.354 0.5 1 92 20 20 SER N N 113.201 0.031 1 93 21 21 GLY H H 7.678 0.060 1 94 21 21 GLY HA2 H 4.195 0.02 2 95 21 21 GLY HA3 H 3.900 0.02 2 96 21 21 GLY CA C 45.628 0.070 1 97 21 21 GLY N N 110.734 0.014 1 98 22 22 LYS H H 7.362 0.059 1 99 22 22 LYS CA C 60.163 0.108 1 100 22 22 LYS CB C 32.554 0.5 1 101 22 22 LYS N N 122.161 0.016 1 102 23 23 GLU H H 9.639 0.070 1 103 23 23 GLU CA C 54.449 0.5 1 104 23 23 GLU N N 116.288 0.006 1 105 24 24 GLY HA2 H 3.912 0.02 2 106 24 24 GLY HA3 H 3.787 0.02 2 107 24 24 GLY CA C 45.898 0.094 1 108 25 25 ASP H H 8.204 0.062 1 109 25 25 ASP CA C 55.252 0.5 1 110 25 25 ASP N N 125.671 0.023 1 111 26 26 LYS CA C 57.851 0.117 1 112 26 26 LYS CB C 31.265 0.5 1 113 27 27 HIS H H 9.763 0.070 1 114 27 27 HIS CA C 55.580 0.126 1 115 27 27 HIS CB C 30.936 0.5 1 116 27 27 HIS N N 118.108 0.022 1 117 28 28 THR H H 7.325 0.068 1 118 28 28 THR HB H 4.063 0.02 1 119 28 28 THR HG2 H 1.223 0.02 1 120 28 28 THR CA C 60.128 0.112 1 121 28 28 THR CB C 72.268 0.5 1 122 28 28 THR N N 106.920 0.013 1 123 29 29 LEU H H 9.422 0.068 1 124 29 29 LEU HA H 5.368 0.02 1 125 29 29 LEU HB2 H 2.144 0.02 1 126 29 29 LEU HB3 H 2.144 0.02 1 127 29 29 LEU HD1 H 0.333 0.02 1 128 29 29 LEU HD2 H 0.771 0.02 1 129 29 29 LEU HG H 1.276 0.02 1 130 29 29 LEU CA C 52.567 0.079 1 131 29 29 LEU CB C 43.523 0.5 1 132 29 29 LEU N N 125.021 0.027 1 133 30 30 SER H H 10.485 0.070 1 134 30 30 SER CA C 56.653 0.120 1 135 30 30 SER CB C 65.313 0.5 1 136 30 30 SER N N 124.758 0.055 1 137 31 31 LYS H H 8.728 0.065 1 138 31 31 LYS CA C 59.669 0.085 1 139 31 31 LYS CB C 31.763 0.5 1 140 31 31 LYS N N 119.459 0.015 1 141 32 32 LYS H H 7.857 0.072 1 142 32 32 LYS CA C 59.721 0.097 1 143 32 32 LYS CB C 32.901 0.5 1 144 32 32 LYS N N 117.933 0.042 1 145 33 33 GLU H H 7.559 0.072 1 146 33 33 GLU CA C 59.169 0.062 1 147 33 33 GLU CB C 31.014 0.5 1 148 33 33 GLU N N 120.407 0.010 1 149 34 34 LEU H H 8.833 0.071 1 150 34 34 LEU CA C 56.928 0.082 1 151 34 34 LEU CB C 41.435 0.5 1 152 34 34 LEU N N 117.677 0.013 1 153 35 35 LYS H H 8.010 0.068 1 154 35 35 LYS CA C 60.692 0.093 1 155 35 35 LYS CB C 32.223 0.5 1 156 35 35 LYS N N 119.829 0.027 1 157 36 36 GLU H H 7.169 0.064 1 158 36 36 GLU CA C 59.588 0.061 1 159 36 36 GLU CB C 29.342 0.5 1 160 36 36 GLU N N 117.340 0.017 1 161 37 37 LEU H H 7.478 0.069 1 162 37 37 LEU CA C 59.674 0.084 1 163 37 37 LEU CB C 42.142 0.5 1 164 37 37 LEU N N 120.884 0.009 1 165 38 38 ILE H H 8.377 0.071 1 166 38 38 ILE CA C 65.651 0.028 1 167 38 38 ILE N N 118.450 0.015 1 168 39 39 GLN H H 8.217 0.061 1 169 39 39 GLN CA C 59.788 0.104 1 170 39 39 GLN CB C 29.278 0.5 1 171 39 39 GLN N N 113.091 0.027 1 172 40 40 LYS H H 8.426 0.071 1 173 40 40 LYS CA C 57.807 0.099 1 174 40 40 LYS CB C 33.942 0.5 1 175 40 40 LYS N N 114.771 0.034 1 176 41 41 GLU H H 8.496 0.070 1 177 41 41 GLU CA C 55.395 0.073 1 178 41 41 GLU CB C 29.260 0.5 1 179 41 41 GLU N N 112.546 0.009 1 180 42 42 LEU H H 7.267 0.066 1 181 42 42 LEU CA C 53.776 0.5 1 182 42 42 LEU N N 118.657 0.025 1 183 44 44 ILE CA C 62.210 0.080 1 184 44 44 ILE CB C 38.247 0.5 1 185 45 45 GLY H H 7.820 0.070 1 186 45 45 GLY CA C 47.742 0.114 1 187 45 45 GLY N N 108.178 0.026 1 188 46 46 SER H H 7.895 0.070 1 189 46 46 SER CA C 59.958 0.116 1 190 46 46 SER CB C 63.450 0.5 1 191 46 46 SER N N 113.038 0.030 1 192 47 47 LYS H H 7.736 0.071 1 193 47 47 LYS CA C 55.636 0.090 1 194 47 47 LYS CB C 33.103 0.5 1 195 47 47 LYS N N 119.422 0.014 1 196 48 48 LEU H H 6.988 0.064 1 197 48 48 LEU HA H 4.497 0.02 1 198 48 48 LEU HB2 H 1.793 0.02 2 199 48 48 LEU HB3 H 1.456 0.02 2 200 48 48 LEU HD1 H 0.763 0.02 1 201 48 48 LEU HD2 H 0.763 0.02 1 202 48 48 LEU HG H 1.941 0.02 1 203 48 48 LEU CA C 54.517 0.092 1 204 48 48 LEU CB C 42.987 0.5 1 205 48 48 LEU N N 118.908 0.019 1 206 49 49 GLN H H 9.206 0.081 1 207 49 49 GLN HA H 4.486 0.02 1 208 49 49 GLN HB2 H 2.584 0.02 1 209 49 49 GLN CA C 54.785 0.095 1 210 49 49 GLN CB C 29.636 0.5 1 211 49 49 GLN N N 121.275 0.018 1 212 50 50 ASP H H 8.854 0.076 1 213 50 50 ASP CA C 59.078 0.076 1 214 50 50 ASP CB C 40.632 0.5 1 215 50 50 ASP N N 123.430 0.019 1 216 51 51 ALA H H 8.720 0.076 1 217 51 51 ALA CA C 55.281 0.087 1 218 51 51 ALA CB C 18.205 0.5 1 219 51 51 ALA N N 117.829 0.014 1 220 52 52 GLU H H 7.161 0.062 1 221 52 52 GLU CA C 58.757 0.029 1 222 52 52 GLU CB C 30.247 0.5 1 223 52 52 GLU N N 115.459 0.018 1 224 53 53 ILE H H 7.962 0.070 1 225 53 53 ILE CA C 65.525 0.038 1 226 53 53 ILE CB C 37.289 0.5 1 227 53 53 ILE N N 120.414 0.025 1 228 54 54 VAL H H 8.132 0.073 1 229 54 54 VAL CA C 67.290 0.065 1 230 54 54 VAL CB C 31.434 0.5 1 231 54 54 VAL N N 119.775 0.020 1 232 55 55 LYS H H 7.155 0.069 1 233 55 55 LYS CA C 59.131 0.057 1 234 55 55 LYS CB C 32.131 0.5 1 235 55 55 LYS N N 119.175 0.021 1 236 56 56 LEU H H 7.837 0.069 1 237 56 56 LEU CA C 58.052 0.107 1 238 56 56 LEU CB C 41.878 0.5 1 239 56 56 LEU N N 119.679 0.013 1 240 57 57 MET H H 8.385 0.075 1 241 57 57 MET CA C 60.756 0.101 1 242 57 57 MET CB C 33.152 0.5 1 243 57 57 MET N N 115.116 0.031 1 244 58 58 ASP H H 7.591 0.066 1 245 58 58 ASP CA C 57.365 0.111 1 246 58 58 ASP CB C 40.858 0.5 1 247 58 58 ASP N N 118.197 0.014 1 248 59 59 ASP H H 7.725 0.072 1 249 59 59 ASP CA C 56.830 0.041 1 250 59 59 ASP CB C 40.567 0.5 1 251 59 59 ASP N N 118.481 0.010 1 252 60 60 LEU H H 7.703 0.071 1 253 60 60 LEU CA C 56.564 0.095 1 254 60 60 LEU CB C 42.714 0.5 1 255 60 60 LEU N N 116.935 0.105 1 256 61 61 ASP H H 7.143 0.060 1 257 61 61 ASP HA H 4.690 0.02 1 258 61 61 ASP HB2 H 3.036 0.02 2 259 61 61 ASP HB3 H 2.416 0.02 2 260 61 61 ASP CA C 52.286 0.093 1 261 61 61 ASP CB C 39.245 0.5 1 262 61 61 ASP N N 116.605 0.014 1 263 62 62 ARG H H 7.786 0.062 1 264 62 62 ARG CA C 58.328 0.106 1 265 62 62 ARG CB C 30.106 0.5 1 266 62 62 ARG N N 125.967 0.015 1 267 63 63 ASN H H 7.945 0.065 1 268 63 63 ASN CA C 51.863 0.125 1 269 63 63 ASN CB C 36.809 0.5 1 270 63 63 ASN N N 112.434 0.012 1 271 64 64 LYS H H 7.477 0.067 1 272 64 64 LYS CA C 56.524 0.005 1 273 64 64 LYS N N 114.197 0.024 1 274 65 65 ASP H H 8.345 0.02 1 275 65 65 ASP CA C 52.969 0.092 1 276 65 65 ASP CB C 40.329 0.5 1 277 65 65 ASP N N 118.581 0.008 1 278 66 66 GLN H H 9.945 0.070 1 279 66 66 GLN CA C 58.132 0.103 1 280 66 66 GLN CB C 26.035 0.5 1 281 66 66 GLN N N 113.203 0.017 1 282 67 67 GLU H H 7.880 0.068 1 283 67 67 GLU HA H 4.910 0.02 1 284 67 67 GLU HB2 H 2.034 0.02 1 285 67 67 GLU HB3 H 2.034 0.02 1 286 67 67 GLU HG2 H 2.270 0.02 1 287 67 67 GLU HG3 H 2.270 0.02 1 288 67 67 GLU CA C 54.082 0.109 1 289 67 67 GLU CB C 33.174 0.5 1 290 67 67 GLU N N 118.554 0.046 1 291 68 68 VAL H H 9.669 0.064 1 292 68 68 VAL HA H 5.465 0.02 1 293 68 68 VAL HB H 2.116 0.02 1 294 68 68 VAL HG1 H 1.224 0.02 1 295 68 68 VAL HG2 H 0.873 0.02 1 296 68 68 VAL CA C 61.079 0.064 1 297 68 68 VAL CB C 33.280 0.5 1 298 68 68 VAL N N 126.572 0.015 1 299 69 69 ASN H H 8.985 0.065 1 300 69 69 ASN CA C 50.812 0.075 1 301 69 69 ASN CB C 38.609 0.5 1 302 69 69 ASN N N 127.472 0.014 1 303 70 70 PHE H H 9.100 0.070 1 304 70 70 PHE CA C 63.279 0.057 1 305 70 70 PHE CB C 38.741 0.5 1 306 70 70 PHE N N 119.972 0.015 1 307 71 71 GLN H H 8.342 0.073 1 308 71 71 GLN HA H 3.923 0.02 1 309 71 71 GLN HG2 H 2.455 0.02 1 310 71 71 GLN HG3 H 2.455 0.02 1 311 71 71 GLN CA C 59.866 0.096 1 312 71 71 GLN CB C 27.878 0.5 1 313 71 71 GLN N N 118.216 0.015 1 314 72 72 GLU H H 8.721 0.075 1 315 72 72 GLU HA H 4.147 0.02 1 316 72 72 GLU HB2 H 2.443 0.02 1 317 72 72 GLU HB3 H 2.443 0.02 1 318 72 72 GLU HG2 H 2.930 0.02 1 319 72 72 GLU HG3 H 2.930 0.02 1 320 72 72 GLU CA C 59.313 0.087 1 321 72 72 GLU CB C 30.233 0.5 1 322 72 72 GLU N N 121.455 0.021 1 323 73 73 TYR H H 8.536 0.069 1 324 73 73 TYR CA C 60.961 0.071 1 325 73 73 TYR CB C 38.724 0.5 1 326 73 73 TYR N N 123.356 0.027 1 327 74 74 ILE H H 8.642 0.071 1 328 74 74 ILE CA C 61.880 0.064 1 329 74 74 ILE CB C 36.077 0.5 1 330 74 74 ILE N N 119.799 0.015 1 331 75 75 THR H H 7.959 0.070 1 332 75 75 THR HB H 4.348 0.02 1 333 75 75 THR HG2 H 1.253 0.02 1 334 75 75 THR CA C 67.056 0.071 1 335 75 75 THR CB C 68.386 0.5 1 336 75 75 THR N N 119.486 0.025 1 337 76 76 PHE H H 7.450 0.067 1 338 76 76 PHE CA C 59.010 0.036 1 339 76 76 PHE CB C 38.139 0.5 1 340 76 76 PHE N N 122.873 0.005 1 341 77 77 LEU H H 7.829 0.067 1 342 77 77 LEU CA C 57.450 0.095 1 343 77 77 LEU CB C 40.560 0.5 1 344 77 77 LEU N N 117.405 0.031 1 345 78 78 GLY H H 8.093 0.067 1 346 78 78 GLY HA2 H 3.661 0.02 2 347 78 78 GLY HA3 H 3.594 0.02 2 348 78 78 GLY CA C 47.442 0.087 1 349 78 78 GLY N N 105.528 0.020 1 350 79 79 ALA H H 7.759 0.062 1 351 79 79 ALA CA C 55.153 0.086 1 352 79 79 ALA CB C 17.768 0.5 1 353 79 79 ALA N N 124.488 0.021 1 354 80 80 LEU H H 7.963 0.070 1 355 80 80 LEU CA C 57.464 0.103 1 356 80 80 LEU CB C 41.496 0.5 1 357 80 80 LEU N N 117.869 0.013 1 358 81 81 ALA H H 8.365 0.065 1 359 81 81 ALA CA C 55.475 0.082 1 360 81 81 ALA CB C 17.483 0.5 1 361 81 81 ALA N N 119.054 0.015 1 362 82 82 MET H H 8.112 0.071 1 363 82 82 MET CA C 59.516 0.099 1 364 82 82 MET CB C 32.550 0.5 1 365 82 82 MET N N 115.364 0.022 1 366 83 83 ILE H H 7.981 0.070 1 367 83 83 ILE HA H 3.839 0.02 1 368 83 83 ILE HG2 H 0.856 0.02 1 369 83 83 ILE CA C 64.467 0.085 1 370 83 83 ILE CB C 37.312 0.5 1 371 83 83 ILE N N 120.887 0.013 1 372 84 84 TYR H H 8.731 0.078 1 373 84 84 TYR N N 120.933 0.051 1 374 87 87 ALA H H 7.829 0.008 1 375 87 87 ALA CA C 53.768 0.112 1 376 87 87 ALA CB C 18.504 0.5 1 377 87 87 ALA N N 120.274 0.020 1 378 88 88 LEU H H 7.499 0.070 1 379 88 88 LEU CA C 55.605 0.109 1 380 88 88 LEU CB C 42.047 0.5 1 381 88 88 LEU N N 117.356 0.025 1 382 89 89 LYS H H 7.561 0.068 1 383 89 89 LYS CA C 56.865 0.083 1 384 89 89 LYS CB C 32.592 0.5 1 385 89 89 LYS N N 119.289 0.013 1 386 90 90 GLY H H 7.657 0.071 1 387 90 90 GLY CA C 46.355 0.5 1 388 90 90 GLY N N 114.547 0.010 1 stop_ save_ save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-13C HSQC' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15-SIP_U-A6 $D-SIP_U-A6 $13-SIP_U-A6 $U-SIP_D_A6 stop_ _Sample_conditions_label $All_samples _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'peptide, 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 1 189 5 SER HA H 4.458 0.007 1 2 189 5 SER HB2 H 3.913 0.02 2 3 189 5 SER HB3 H 3.856 0.007 2 4 189 5 SER CA C 59.457 0.120 1 5 189 5 SER CB C 64.155 0.075 1 6 190 6 GLU H H 8.385 0.007 1 7 190 6 GLU HA H 4.153 0.006 1 8 190 6 GLU HB2 H 1.995 0.002 1 9 190 6 GLU HB3 H 1.995 0.002 1 10 190 6 GLU HG2 H 2.263 0.008 1 11 190 6 GLU HG3 H 2.263 0.008 1 12 190 6 GLU C C 175.031 0.5 1 13 190 6 GLU CA C 58.866 0.124 1 14 190 6 GLU CB C 30.751 0.137 1 15 190 6 GLU CG C 37.056 0.077 1 16 190 6 GLU N N 122.715 0.031 1 17 191 7 GLY H H 8.475 0.009 1 18 191 7 GLY HA2 H 3.887 0.008 1 19 191 7 GLY HA3 H 3.887 0.008 1 20 191 7 GLY C C 177.922 0.5 1 21 191 7 GLY CA C 46.884 0.072 1 22 191 7 GLY N N 109.009 0.019 1 23 192 8 LEU HA H 4.095 0.010 1 24 192 8 LEU HB2 H 1.674 0.009 1 25 192 8 LEU HB3 H 1.674 0.009 1 26 192 8 LEU HD1 H 0.874 0.004 1 27 192 8 LEU HD2 H 0.872 0.004 1 28 192 8 LEU HG H 1.608 0.011 1 29 192 8 LEU CA C 58.154 0.110 1 30 192 8 LEU CB C 42.789 0.096 1 31 192 8 LEU CD1 C 26.245 0.181 1 32 192 8 LEU CD2 C 25.777 0.061 1 33 192 8 LEU CG C 27.863 0.067 1 34 193 9 MET H H 8.250 0.011 1 35 193 9 MET HA H 4.150 0.008 1 36 193 9 MET HB2 H 2.137 0.012 2 37 193 9 MET HB3 H 2.061 0.007 2 38 193 9 MET HE H 2.066 0.014 1 39 193 9 MET HG2 H 2.662 0.008 2 40 193 9 MET HG3 H 2.570 0.014 2 41 193 9 MET C C 178.421 0.5 1 42 193 9 MET CA C 58.818 0.062 1 43 193 9 MET CB C 32.360 0.206 1 44 193 9 MET CE C 17.734 0.051 1 45 193 9 MET CG C 33.195 0.095 1 46 193 9 MET N N 117.049 0.027 1 47 194 10 ASN H H 7.892 0.006 1 48 194 10 ASN HA H 4.468 0.006 1 49 194 10 ASN HB2 H 2.882 0.014 2 50 194 10 ASN HB3 H 2.810 0.014 2 51 194 10 ASN HD21 H 7.000 0.02 1 52 194 10 ASN HD22 H 7.596 0.001 1 53 194 10 ASN C C 178.099 0.5 1 54 194 10 ASN CA C 56.644 0.053 1 55 194 10 ASN CB C 39.100 0.047 1 56 194 10 ASN N N 117.034 0.038 1 57 194 10 ASN ND2 N 112.516 0.001 1 58 195 11 VAL H H 7.651 0.007 1 59 195 11 VAL HA H 3.735 0.026 1 60 195 11 VAL HB H 2.225 0.008 1 61 195 11 VAL HG1 H 0.953 0.008 1 62 195 11 VAL HG2 H 1.061 0.014 1 63 195 11 VAL C C 177.657 0.5 1 64 195 11 VAL CA C 66.710 0.330 1 65 195 11 VAL CB C 32.468 0.039 1 66 195 11 VAL CG1 C 22.060 0.060 1 67 195 11 VAL CG2 C 23.416 0.091 1 68 195 11 VAL N N 119.878 0.061 1 69 196 12 LEU H H 8.030 0.010 1 70 196 12 LEU HA H 4.013 0.013 1 71 196 12 LEU HB2 H 1.834 0.008 2 72 196 12 LEU HB3 H 1.522 0.012 2 73 196 12 LEU HD1 H 0.893 0.005 1 74 196 12 LEU HD2 H 0.858 0.011 1 75 196 12 LEU HG H 1.812 0.009 1 76 196 12 LEU C C 177.540 0.5 1 77 196 12 LEU CA C 58.489 0.074 1 78 196 12 LEU CB C 42.457 0.099 1 79 196 12 LEU CD1 C 24.999 0.042 1 80 196 12 LEU CD2 C 24.158 0.109 1 81 196 12 LEU CG C 27.673 0.052 1 82 196 12 LEU N N 119.499 0.034 1 83 197 13 LYS H H 8.015 0.010 1 84 197 13 LYS HA H 3.949 0.007 1 85 197 13 LYS HB2 H 1.901 0.019 1 86 197 13 LYS HB3 H 1.901 0.019 1 87 197 13 LYS HD2 H 1.686 0.005 1 88 197 13 LYS HD3 H 1.686 0.005 1 89 197 13 LYS HE2 H 2.968 0.007 1 90 197 13 LYS HE3 H 2.968 0.007 1 91 197 13 LYS HG2 H 1.558 0.017 2 92 197 13 LYS HG3 H 1.439 0.009 2 93 197 13 LYS C C 178.419 0.5 1 94 197 13 LYS CA C 60.191 0.101 1 95 197 13 LYS CB C 33.075 0.075 1 96 197 13 LYS CD C 29.979 0.049 1 97 197 13 LYS CE C 42.557 0.5 1 98 197 13 LYS CG C 26.000 0.098 1 99 197 13 LYS N N 117.888 0.035 1 100 198 14 LYS H H 7.506 0.011 1 101 198 14 LYS HA H 4.127 0.007 1 102 198 14 LYS HB2 H 1.923 0.013 1 103 198 14 LYS HB3 H 1.923 0.013 1 104 198 14 LYS HD2 H 1.676 0.010 1 105 198 14 LYS HD3 H 1.676 0.010 1 106 198 14 LYS HE2 H 2.980 0.011 1 107 198 14 LYS HE3 H 2.980 0.011 1 108 198 14 LYS HG2 H 1.564 0.007 2 109 198 14 LYS HG3 H 1.483 0.013 2 110 198 14 LYS C C 178.262 0.5 1 111 198 14 LYS CA C 59.161 0.099 1 112 198 14 LYS CB C 32.956 0.100 1 113 198 14 LYS CD C 29.447 0.232 1 114 198 14 LYS CE C 42.593 0.008 1 115 198 14 LYS CG C 25.783 0.095 1 116 198 14 LYS N N 118.321 0.037 1 117 199 15 ILE H H 7.780 0.013 1 118 199 15 ILE HA H 3.787 0.017 1 119 199 15 ILE HB H 1.827 0.010 1 120 199 15 ILE HD1 H 0.711 0.008 1 121 199 15 ILE HG12 H 1.647 0.010 2 122 199 15 ILE HG13 H 1.090 0.009 2 123 199 15 ILE HG2 H 0.638 0.006 1 124 199 15 ILE C C 178.647 0.5 1 125 199 15 ILE CA C 64.912 0.177 1 126 199 15 ILE CB C 38.780 0.107 1 127 199 15 ILE CD1 C 14.450 0.112 1 128 199 15 ILE CG1 C 29.255 0.071 1 129 199 15 ILE CG2 C 17.958 0.080 1 130 199 15 ILE N N 118.644 0.073 1 131 200 16 TYR H H 7.918 0.014 1 132 200 16 TYR HA H 4.252 0.008 1 133 200 16 TYR HB2 H 3.095 0.018 2 134 200 16 TYR HB3 H 2.924 0.008 2 135 200 16 TYR HD1 H 7.086 0.011 1 136 200 16 TYR HD2 H 7.086 0.011 1 137 200 16 TYR HE1 H 6.696 0.012 1 138 200 16 TYR HE2 H 6.696 0.012 1 139 200 16 TYR C C 177.806 0.5 1 140 200 16 TYR CA C 61.171 0.113 1 141 200 16 TYR CB C 39.245 0.055 1 142 200 16 TYR CD1 C 132.924 0.5 1 143 200 16 TYR CD2 C 132.924 0.5 1 144 200 16 TYR CE1 C 118.804 0.188 1 145 200 16 TYR N N 118.683 0.042 1 146 201 17 GLU H H 8.089 0.013 1 147 201 17 GLU HA H 4.124 0.010 1 148 201 17 GLU HB2 H 2.085 0.006 1 149 201 17 GLU HB3 H 2.085 0.006 1 150 201 17 GLU HG2 H 2.441 0.009 2 151 201 17 GLU HG3 H 2.306 0.005 2 152 201 17 GLU C C 177.414 0.5 1 153 201 17 GLU CA C 58.784 0.064 1 154 201 17 GLU CB C 30.747 0.055 1 155 201 17 GLU CG C 37.218 0.067 1 156 201 17 GLU N N 119.409 0.030 1 157 202 18 ASP H H 8.023 0.007 1 158 202 18 ASP HA H 4.657 0.005 1 159 202 18 ASP HB2 H 2.731 0.009 1 160 202 18 ASP HB3 H 2.731 0.009 1 161 202 18 ASP C C 177.346 0.5 1 162 202 18 ASP CA C 55.496 0.075 1 163 202 18 ASP CB C 42.023 0.067 1 164 202 18 ASP N N 119.459 0.040 1 165 203 19 GLY H H 7.933 0.010 1 166 203 19 GLY HA2 H 3.938 0.017 1 167 203 19 GLY HA3 H 3.938 0.017 1 168 203 19 GLY C C 177.240 0.5 1 169 203 19 GLY CA C 46.309 0.180 1 170 203 19 GLY N N 108.518 0.053 1 171 204 20 ASP H H 8.091 0.005 1 172 204 20 ASP HA H 4.616 0.006 1 173 204 20 ASP HB2 H 2.737 0.009 1 174 204 20 ASP HB3 H 2.737 0.009 1 175 204 20 ASP C C 173.979 0.5 1 176 204 20 ASP CA C 55.064 0.060 1 177 204 20 ASP CB C 42.203 0.028 1 178 204 20 ASP N N 120.172 0.040 1 179 205 21 ASP H H 8.352 0.009 1 180 205 21 ASP HA H 4.468 0.007 1 181 205 21 ASP HB2 H 2.671 0.006 1 182 205 21 ASP HB3 H 2.671 0.006 1 183 205 21 ASP C C 176.432 0.5 1 184 205 21 ASP CA C 56.663 0.115 1 185 205 21 ASP CB C 41.918 0.058 1 186 205 21 ASP N N 121.515 0.044 1 187 206 22 ASP H H 8.239 0.009 1 188 206 22 ASP HA H 4.455 0.008 1 189 206 22 ASP HB2 H 2.706 0.017 2 190 206 22 ASP HB3 H 2.668 0.005 2 191 206 22 ASP C C 177.449 0.5 1 192 206 22 ASP CA C 57.165 0.155 1 193 206 22 ASP CB C 41.820 0.037 1 194 206 22 ASP N N 120.156 0.056 1 195 207 23 MET H H 8.300 0.012 1 196 207 23 MET HA H 4.255 0.007 1 197 207 23 MET HB2 H 2.062 0.014 1 198 207 23 MET HB3 H 2.062 0.014 1 199 207 23 MET HE H 1.829 0.002 1 200 207 23 MET HG2 H 2.445 0.007 2 201 207 23 MET HG3 H 2.377 0.031 2 202 207 23 MET C C 178.412 0.5 1 203 207 23 MET CA C 58.065 0.095 1 204 207 23 MET CB C 32.488 0.120 1 205 207 23 MET CE C 17.492 0.060 1 206 207 23 MET CG C 32.797 0.084 1 207 207 23 MET N N 120.707 0.078 1 208 208 24 LYS H H 8.047 0.008 1 209 208 24 LYS HA H 3.946 0.015 1 210 208 24 LYS HB2 H 1.857 0.008 1 211 208 24 LYS HB3 H 1.857 0.008 1 212 208 24 LYS HD2 H 1.656 0.007 1 213 208 24 LYS HD3 H 1.656 0.007 1 214 208 24 LYS HE2 H 2.923 0.013 1 215 208 24 LYS HE3 H 2.923 0.013 1 216 208 24 LYS HG2 H 1.482 0.009 2 217 208 24 LYS HG3 H 1.311 0.011 2 218 208 24 LYS C C 178.008 0.5 1 219 208 24 LYS CA C 59.847 0.097 1 220 208 24 LYS CB C 32.983 0.069 1 221 208 24 LYS CD C 30.009 0.5 1 222 208 24 LYS CE C 42.556 0.005 1 223 208 24 LYS CG C 26.114 0.068 1 224 208 24 LYS N N 119.504 0.043 1 225 209 25 ARG H H 7.891 0.008 1 226 209 25 ARG HA H 4.168 0.015 1 227 209 25 ARG HB2 H 1.902 0.007 1 228 209 25 ARG HB3 H 1.902 0.007 1 229 209 25 ARG HD2 H 3.212 0.010 1 230 209 25 ARG HD3 H 3.212 0.010 1 231 209 25 ARG HG2 H 1.747 0.008 2 232 209 25 ARG HG3 H 1.628 0.007 2 233 209 25 ARG C C 178.100 0.5 1 234 209 25 ARG CA C 58.810 0.097 1 235 209 25 ARG CB C 31.080 0.048 1 236 209 25 ARG CD C 44.048 0.067 1 237 209 25 ARG CG C 28.531 0.095 1 238 209 25 ARG N N 118.378 0.037 1 239 210 26 THR H H 7.869 0.008 1 240 210 26 THR HA H 4.023 0.015 1 241 210 26 THR HB H 4.279 0.010 1 242 210 26 THR HG2 H 1.199 0.007 1 243 210 26 THR C C 177.984 0.5 1 244 210 26 THR CA C 65.747 0.124 1 245 210 26 THR CB C 69.683 0.118 1 246 210 26 THR CG2 C 22.474 0.072 1 247 210 26 THR N N 115.443 0.115 1 248 211 27 ILE H H 7.901 0.013 1 249 211 27 ILE HA H 4.142 0.008 1 250 211 27 ILE HB H 1.829 0.006 1 251 211 27 ILE HD1 H 0.751 0.006 1 252 211 27 ILE HG12 H 1.540 0.011 1 253 211 27 ILE HG13 H 1.113 0.011 1 254 211 27 ILE HG2 H 0.818 0.011 1 255 211 27 ILE C C 175.595 0.5 1 256 211 27 ILE CA C 63.528 0.361 1 257 211 27 ILE CB C 38.982 0.113 1 258 211 27 ILE CD1 C 14.257 0.088 1 259 211 27 ILE CG1 C 29.033 0.107 1 260 211 27 ILE CG2 C 18.159 0.109 1 261 211 27 ILE N N 121.265 0.045 1 262 212 28 ASN HA H 4.465 0.009 1 263 212 28 ASN HB2 H 2.671 0.009 2 264 212 28 ASN HB3 H 2.602 0.02 2 265 212 28 ASN HD21 H 6.746 0.005 1 266 212 28 ASN HD22 H 7.342 0.02 1 267 212 28 ASN CA C 55.182 0.054 1 268 212 28 ASN CB C 39.480 0.071 1 269 212 28 ASN ND2 N 111.232 0.001 1 270 213 29 LYS H H 7.968 0.009 1 271 213 29 LYS HA H 4.072 0.007 1 272 213 29 LYS HB2 H 1.802 0.007 1 273 213 29 LYS HB3 H 1.802 0.007 1 274 213 29 LYS HD2 H 1.646 0.009 1 275 213 29 LYS HD3 H 1.646 0.009 1 276 213 29 LYS HE2 H 2.953 0.010 1 277 213 29 LYS HE3 H 2.953 0.010 1 278 213 29 LYS HG2 H 1.451 0.016 2 279 213 29 LYS HG3 H 1.404 0.007 2 280 213 29 LYS C C 176.218 0.5 1 281 213 29 LYS CA C 58.489 0.098 1 282 213 29 LYS CB C 33.165 0.064 1 283 213 29 LYS CD C 29.707 0.066 1 284 213 29 LYS CE C 42.560 0.001 1 285 213 29 LYS CG C 25.505 0.061 1 286 213 29 LYS N N 120.820 0.056 1 287 214 30 ALA H H 7.865 0.006 1 288 214 30 ALA HA H 4.217 0.010 1 289 214 30 ALA HB H 1.394 0.010 1 290 214 30 ALA C C 177.041 0.5 1 291 214 30 ALA CA C 54.104 0.054 1 292 214 30 ALA CB C 19.496 0.091 1 293 214 30 ALA N N 121.571 0.047 1 294 215 31 TRP H H 7.831 0.014 1 295 215 31 TRP HA H 4.598 0.011 1 296 215 31 TRP HB2 H 3.299 0.009 1 297 215 31 TRP HB3 H 3.299 0.009 1 298 215 31 TRP HD1 H 7.150 0.010 1 299 215 31 TRP HE1 H 10.001 0.001 1 300 215 31 TRP HE3 H 7.509 0.013 1 301 215 31 TRP HH2 H 7.085 0.015 1 302 215 31 TRP HZ2 H 7.353 0.020 1 303 215 31 TRP HZ3 H 6.974 0.020 1 304 215 31 TRP C C 178.088 0.5 1 305 215 31 TRP CA C 58.432 0.066 1 306 215 31 TRP CB C 30.472 0.064 1 307 215 31 TRP CD1 C 126.655 0.290 1 308 215 31 TRP CE3 C 121.000 0.5 1 309 215 31 TRP CH2 C 124.628 0.5 1 310 215 31 TRP CZ2 C 114.652 0.5 1 311 215 31 TRP CZ3 C 121.653 0.063 1 312 215 31 TRP N N 118.141 0.064 1 313 215 31 TRP NE1 N 128.9 0.1 1 314 216 32 VAL H H 7.594 0.012 1 315 216 32 VAL HA H 3.978 0.012 1 316 216 32 VAL HB H 2.030 0.007 1 317 216 32 VAL HG1 H 0.830 0.005 1 318 216 32 VAL HG2 H 0.839 0.006 1 319 216 32 VAL C C 176.574 0.5 1 320 216 32 VAL CA C 63.329 0.099 1 321 216 32 VAL CB C 33.373 0.057 1 322 216 32 VAL CG1 C 21.678 0.069 1 323 216 32 VAL CG2 C 21.437 0.053 1 324 216 32 VAL N N 118.287 0.050 1 325 217 33 GLU H H 8.012 0.008 1 326 217 33 GLU HA H 4.257 0.006 1 327 217 33 GLU HB2 H 2.053 0.013 2 328 217 33 GLU HB3 H 1.954 0.008 2 329 217 33 GLU HG2 H 2.303 0.009 2 330 217 33 GLU HG3 H 2.237 0.005 2 331 217 33 GLU C C 176.164 0.5 1 332 217 33 GLU CA C 57.409 0.092 1 333 217 33 GLU CB C 30.978 0.150 1 334 217 33 GLU CG C 37.068 0.045 1 335 217 33 GLU N N 122.535 0.023 1 336 218 34 SER H H 8.037 0.006 1 337 218 34 SER HA H 4.514 0.009 1 338 218 34 SER HB2 H 3.953 0.004 2 339 218 34 SER HB3 H 3.895 0.012 2 340 218 34 SER C C 176.451 0.5 1 341 218 34 SER CA C 58.987 0.093 1 342 218 34 SER CB C 64.569 0.074 1 343 218 34 SER N N 117.058 0.021 1 344 219 35 ARG H H 7.778 0.007 1 345 219 35 ARG HA H 4.157 0.010 1 346 219 35 ARG HB2 H 1.822 0.008 2 347 219 35 ARG HB3 H 1.690 0.008 2 348 219 35 ARG HD2 H 3.106 0.018 1 349 219 35 ARG HD3 H 3.106 0.018 1 350 219 35 ARG HG2 H 1.563 0.008 1 351 219 35 ARG HG3 H 1.563 0.008 1 352 219 35 ARG C C 173.577 0.5 1 353 219 35 ARG CA C 58.145 0.059 1 354 219 35 ARG CB C 32.219 0.069 1 355 219 35 ARG CD C 44.049 0.033 1 356 219 35 ARG CG C 27.767 0.115 1 357 219 35 ARG N N 127.992 0.023 1 stop_ save_