data_11508 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH2 domain of Csk in complex with a phosphopeptide from Cbp ; _BMRB_accession_number 11508 _BMRB_flat_file_name bmr11508.str _Entry_type original _Submission_date 2012-09-10 _Accession_date 2012-09-14 _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 Tanaka Hiroaki . . 2 Akagi Ken-ichi . . 3 Oneyama Chitose . . 4 Tanaka Masakazu . . 5 Sasaki Yuichi . . 6 Kanou Takashi . . 7 Lee Young-Ho . . 8 Yokogawa Daisuke . . 9 Debenecker Marc-Werner . . 10 Nakagawa Atsushi . . 11 Okada Masato . . 12 Ikegami Takahisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 755 "13C chemical shifts" 581 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-08 original author . stop_ _Original_release_date 2013-04-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A new SH2 domain binding mode of C-terminal Src kianse to Cbp/PAG"' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tanaka Hiroaki . . 2 Akagi Ken-ichi . . 3 Oneyama Chitose . . 4 Tanaka Masakazu . . 5 Sasaki Yuichi . . 6 Kanou Takashi . . 7 Lee Young-Ho . . 8 Yokogawa Daisuke . . 9 Debenecker Marc-Werner . . 10 Nakagawa Atsushi . . 11 Okada Masato . . 12 Ikegami Takahisa . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Csk_SH2:Cbp_phosphopeptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Csk_SH2_domain entity_2 $Cbp_phosphopeptide 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_Csk_SH2_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Csk_SH2 _Molecular_mass 11473.218 _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GPLGSMPWFHGKITREQAER LLYPPETGLFLVRESTNYPG DYTLCVSCEGKVEHYRIMYH ASKLSIDEEVYFENLMQLVE HYTTDADGLCTRLIKPKVM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 75 GLY 2 76 PRO 3 77 LEU 4 78 GLY 5 79 SER 6 80 MET 7 81 PRO 8 82 TRP 9 83 PHE 10 84 HIS 11 85 GLY 12 86 LYS 13 87 ILE 14 88 THR 15 89 ARG 16 90 GLU 17 91 GLN 18 92 ALA 19 93 GLU 20 94 ARG 21 95 LEU 22 96 LEU 23 97 TYR 24 98 PRO 25 99 PRO 26 100 GLU 27 101 THR 28 102 GLY 29 103 LEU 30 104 PHE 31 105 LEU 32 106 VAL 33 107 ARG 34 108 GLU 35 109 SER 36 110 THR 37 111 ASN 38 112 TYR 39 113 PRO 40 114 GLY 41 115 ASP 42 116 TYR 43 117 THR 44 118 LEU 45 119 CYS 46 120 VAL 47 121 SER 48 122 CYS 49 123 GLU 50 124 GLY 51 125 LYS 52 126 VAL 53 127 GLU 54 128 HIS 55 129 TYR 56 130 ARG 57 131 ILE 58 132 MET 59 133 TYR 60 134 HIS 61 135 ALA 62 136 SER 63 137 LYS 64 138 LEU 65 139 SER 66 140 ILE 67 141 ASP 68 142 GLU 69 143 GLU 70 144 VAL 71 145 TYR 72 146 PHE 73 147 GLU 74 148 ASN 75 149 LEU 76 150 MET 77 151 GLN 78 152 LEU 79 153 VAL 80 154 GLU 81 155 HIS 82 156 TYR 83 157 THR 84 158 THR 85 159 ASP 86 160 ALA 87 161 ASP 88 162 GLY 89 163 LEU 90 164 CYS 91 165 THR 92 166 ARG 93 167 LEU 94 168 ILE 95 169 LYS 96 170 PRO 97 171 LYS 98 172 VAL 99 173 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 1K9A "Crystal Structure Analysis Of Full-Length Carboxyl-Terminal Src Kinase At 2.5 A Resolution" 97.98 450 97.94 97.94 2.36e-60 PDB 2RSY "Solution Structure Of The Sh2 Domain Of Csk In Complex With A Phosphopeptide From Cbp" 100.00 99 100.00 100.00 4.96e-67 DBJ BAE23297 "unnamed protein product [Mus musculus]" 97.98 450 97.94 97.94 2.49e-60 DBJ BAE33565 "unnamed protein product [Mus musculus]" 97.98 450 97.94 97.94 2.39e-60 DBJ BAE42047 "unnamed protein product [Mus musculus]" 97.98 450 97.94 97.94 2.39e-60 DBJ BAG60052 "unnamed protein product [Homo sapiens]" 94.95 371 97.87 100.00 6.43e-60 EMBL CAA41484 "protein-tyrosine kinase (CSK) [Rattus sp.]" 97.98 450 97.94 97.94 2.36e-60 GB AAA18766 "Csk [Mus musculus]" 97.98 450 97.94 97.94 1.63e-60 GB AAH18394 "C-src tyrosine kinase [Mus musculus]" 97.98 450 97.94 97.94 2.39e-60 GB AAH52006 "C-src tyrosine kinase [Mus musculus]" 97.98 450 97.94 97.94 2.39e-60 GB AAH98863 "C-src tyrosine kinase [Rattus norvegicus]" 97.98 450 97.94 97.94 2.36e-60 GB AAX90624 "c-src tyrosine kinase [Mus musculus]" 97.98 450 97.94 97.94 2.39e-60 PRF 1709363A "protein Tyr kinase CSK" 97.98 450 97.94 97.94 2.36e-60 REF NP_001025210 "tyrosine-protein kinase CSK [Rattus norvegicus]" 97.98 450 97.94 97.94 2.36e-60 REF NP_001291690 "tyrosine-protein kinase CSK [Mus musculus]" 97.98 450 97.94 97.94 2.39e-60 REF NP_031809 "tyrosine-protein kinase CSK [Mus musculus]" 97.98 450 97.94 97.94 2.39e-60 REF XP_003463668 "PREDICTED: tyrosine-protein kinase CSK [Cavia porcellus]" 97.98 450 96.91 97.94 6.35e-60 REF XP_004628790 "PREDICTED: tyrosine-protein kinase CSK [Octodon degus]" 97.98 450 96.91 97.94 5.35e-60 SP P32577 "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase" 97.98 450 97.94 97.94 2.36e-60 SP P41241 "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase; AltName: Full=Protein-tyrosine kinase MPK-2; AltName: Fu" 97.98 450 97.94 97.94 2.39e-60 stop_ save_ save_Cbp_phosphopeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cbp_phosphopeptide _Molecular_mass 4263.602 _Mol_thiol_state 'not present' _Details . _Residue_count 38 _Mol_residue_sequence ; GPLGSKRFSSLSYKSREEDP TLTEEEISAMXSSVNKPG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 LYS 7 ARG 8 PHE 9 SER 10 SER 11 LEU 12 SER 13 TYR 14 LYS 15 SER 16 ARG 17 GLU 18 GLU 19 ASP 20 PRO 21 THR 22 LEU 23 THR 24 GLU 25 GLU 26 GLU 27 ILE 28 SER 29 ALA 30 MET 31 PTR 32 SER 33 SER 34 VAL 35 ASN 36 LYS 37 PRO 38 GLY 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 2RSY "Solution Structure Of The Sh2 Domain Of Csk In Complex With A Phosphopeptide From Cbp" 100.00 38 100.00 100.00 7.52e-16 DBJ BAA95413 "Csk binding protein Cbp [Rattus norvegicus]" 89.47 424 97.06 97.06 5.60e-11 DBJ BAC30545 "unnamed protein product [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 DBJ BAC40842 "unnamed protein product [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 DBJ BAE33539 "unnamed protein product [Mus musculus]" 89.47 429 97.06 97.06 5.37e-11 DBJ BAE42829 "unnamed protein product [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 GB AAG44565 "phosphoprotein-associated with GEMs [Mus musculus]" 89.47 429 97.06 97.06 5.47e-11 GB AAI45329 "Pag1 protein [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 GB AAI45762 "Pag1 protein [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 GB AAI45764 "Pag1 protein [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 GB EDL05179 "phosphoprotein associated with glycosphingolipid microdomains 1, isoform CRA_a [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 REF NP_001181960 "phosphoprotein associated with glycosphingolipid-enriched microdomains 1 [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 REF NP_071589 "phosphoprotein associated with glycosphingolipid-enriched microdomains 1 [Rattus norvegicus]" 89.47 424 97.06 97.06 5.60e-11 REF NP_444412 "phosphoprotein associated with glycosphingolipid-enriched microdomains 1 [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 REF XP_005066844 "PREDICTED: phosphoprotein associated with glycosphingolipid-enriched microdomains 1 [Mesocricetus auratus]" 86.84 429 96.97 96.97 1.84e-10 REF XP_006530170 "PREDICTED: phosphoprotein associated with glycosphingolipid-enriched microdomains 1 isoform X1 [Mus musculus]" 89.47 429 97.06 97.06 5.42e-11 SP Q3U1F9 "RecName: Full=Phosphoprotein associated with glycosphingolipid-enriched microdomains 1; AltName: Full=Csk-binding protein; AltN" 89.47 429 97.06 97.06 5.42e-11 SP Q9JM80 "RecName: Full=Phosphoprotein associated with glycosphingolipid-enriched microdomains 1; AltName: Full=Csk-binding protein; AltN" 89.47 424 97.06 97.06 5.60e-11 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-PHOSPHOTYROSINE _BMRB_code PTR _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Csk_SH2_domain Rat 10116 Eukayota Metazoa Rattus norvegicus $Cbp_phosphopeptide Rat 10116 Eukayota 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 $Csk_SH2_domain 'recombinant technology' 'E. coli' Escherichia coli 'Origami B (DE3)' pGEX-6p-1 $Cbp_phosphopeptide 'recombinant technology' 'E. coli' Escherichia coli BL21 pGEX-6p-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Csk_SH2_domain . mM 0.5 1.0 '[U-13C; U-15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' $Cbp_phosphopeptide . mM 0.5 1.0 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Csk_SH2_domain . mM 0.5 1.0 [U-15N] 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' $Cbp_phosphopeptide . mM 0.5 1.0 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cbp_phosphopeptide . mM 0.5 1.0 '[U-13C; U-15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' $Csk_SH2_domain . mM 0.5 1.0 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cbp_phosphopeptide . mM 0.5 1.0 [U-15N] 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' $Csk_SH2_domain . mM 0.5 1.0 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Csk_SH2_domain . mM 0.5 1.0 '[U-13C; U-15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' $Cbp_phosphopeptide . mM 0.5 1.0 'natural abundance' D2O 100 % . . '[U-99% 2H]' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cbp_phosphopeptide . mM 0.5 1.0 '[U-13C; U-15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' $Csk_SH2_domain . mM 0.5 1.0 'natural abundance' D2O 100 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'The cryo probe is equipped with to this spectrometer' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'The cryo probe is equipped with to this spectrometer' 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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_6 save_ save_3D_1H-13C_NOESY_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_6 save_ save_2D_DQF-COSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_5 save_ save_3D_C(CO)NH_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_5 save_ save_3D_HCCH-TOCSY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_6 save_ save_3D_1H-15N_NOESY_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_6 save_ save_2D_CBHD_32 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHD' _Sample_label $sample_5 save_ save_2D_CBHD_33 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHD' _Sample_label $sample_6 save_ save_2D_CBHE_34 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHE' _Sample_label $sample_5 save_ save_2D_CBHE_35 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHE' _Sample_label $sample_6 save_ save_3D_13C-filtered/13C-edited_NOESY_36 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered/13C-edited NOESY' _Sample_label $sample_5 save_ save_3D_13C-filtered/13C-edited_NOESY_37 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered/13C-edited NOESY' _Sample_label $sample_6 save_ save_3D_13C,15N-filtered/15N-edited_NOESY_38 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered/15N-edited NOESY' _Sample_label $sample_3 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' 0.076 . M pH 6.0 . 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 water C 13 protons ppm 4.773 internal direct . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal direct . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '2D DQF-COSY' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D CBHD' '2D CBHE' '3D 13C-filtered/13C-edited NOESY' '3D 13C,15N-filtered/15N-edited NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 76 2 PRO HA H 4.448 0.005 1 2 76 2 PRO HB2 H 1.911 0.011 2 3 76 2 PRO HB3 H 2.275 0.003 2 4 76 2 PRO HG2 H 1.962 0.012 2 5 76 2 PRO HG3 H 1.763 0.01 2 6 76 2 PRO HD2 H 3.548 0.005 2 7 76 2 PRO C C 177.093 0 1 8 76 2 PRO CA C 63.174 0.057 1 9 76 2 PRO CB C 32.293 0.036 1 10 76 2 PRO CG C 27.01 0.015 1 11 76 2 PRO CD C 49.654 0.085 1 12 77 3 LEU H H 8.54 0.006 1 13 77 3 LEU HA H 4.253 0.008 1 14 77 3 LEU HB2 H 1.475 0.01 2 15 77 3 LEU HB3 H 1.6 0.015 2 16 77 3 LEU HG H 1.536 0.01 1 17 77 3 LEU HD1 H 0.785 0.009 2 18 77 3 LEU HD2 H 0.826 0.018 2 19 77 3 LEU C C 177.892 0 1 20 77 3 LEU CA C 55.639 0.046 1 21 77 3 LEU CB C 42.161 0.07 1 22 77 3 LEU CG C 27.004 0.033 1 23 77 3 LEU CD1 C 23.679 0.052 2 24 77 3 LEU CD2 C 24.842 0.077 2 25 77 3 LEU N N 122.492 0.034 1 26 78 4 GLY H H 8.296 0.004 1 27 78 4 GLY HA2 H 3.91 0.028 2 28 78 4 GLY C C 173.978 0 1 29 78 4 GLY CA C 45.327 0.087 1 30 78 4 GLY N N 108.721 0.032 1 31 79 5 SER H H 8.015 0.004 1 32 79 5 SER HA H 4.327 0.005 1 33 79 5 SER HB2 H 3.818 0.004 2 34 79 5 SER C C 173.873 0 1 35 79 5 SER CA C 58.431 0.052 1 36 79 5 SER CB C 63.633 0.082 1 37 79 5 SER N N 114.315 0.045 1 38 80 6 MET H H 8.124 0.004 1 39 80 6 MET HA H 3.899 0.012 1 40 80 6 MET HB2 H 0.212 0.009 2 41 80 6 MET HB3 H 1.439 0.011 2 42 80 6 MET HG2 H 2.031 0.013 2 43 80 6 MET HG3 H 2.162 0.013 2 44 80 6 MET CA C 52.164 0.085 1 45 80 6 MET CB C 32.981 0.065 1 46 80 6 MET CG C 31.311 0.018 1 47 80 6 MET N N 119.748 0.046 1 48 81 7 PRO HA H 4.218 0.006 1 49 81 7 PRO HB2 H 1.831 0.012 2 50 81 7 PRO HB3 H 2.302 0.006 2 51 81 7 PRO HG2 H 2.043 0.007 2 52 81 7 PRO HD2 H 3.475 0.014 2 53 81 7 PRO HD3 H 3.156 0.006 2 54 81 7 PRO CA C 65.259 0.295 1 55 81 7 PRO CB C 31.858 0.089 1 56 81 7 PRO CG C 27.55 0.075 1 57 81 7 PRO CD C 49.982 0.063 1 58 82 8 TRP H H 5.58 0.006 1 59 82 8 TRP HA H 4.725 0.01 1 60 82 8 TRP HB2 H 2.705 0.01 2 61 82 8 TRP HB3 H 3.681 0.012 2 62 82 8 TRP HD1 H 7.28 0.009 1 63 82 8 TRP HE1 H 11.096 0.004 1 64 82 8 TRP HZ2 H 7.68 0.003 1 65 82 8 TRP HH2 H 6.741 0.013 1 66 82 8 TRP C C 175.871 0 1 67 82 8 TRP CA C 52.896 0.028 1 68 82 8 TRP CB C 30.001 0.049 1 69 82 8 TRP CD1 C 129.238 0.012 1 70 82 8 TRP CZ2 C 114.913 0.01 1 71 82 8 TRP CH2 C 125.428 0.016 1 72 82 8 TRP N N 108.528 0.034 1 73 82 8 TRP NE1 N 133.07 0.026 1 74 83 9 PHE H H 7.852 0.005 1 75 83 9 PHE HA H 5.612 0.017 1 76 83 9 PHE HB2 H 2.755 0.011 2 77 83 9 PHE HB3 H 3.141 0.008 2 78 83 9 PHE HD2 H 7.252 0.013 3 79 83 9 PHE HE2 H 7.432 0.009 3 80 83 9 PHE HZ H 7.842 0.002 1 81 83 9 PHE C C 174.992 0 1 82 83 9 PHE CA C 57.172 0.033 1 83 83 9 PHE CB C 39.318 0.036 1 84 83 9 PHE CD2 C 132.246 0.044 3 85 83 9 PHE CE2 C 131.3 0.042 3 86 83 9 PHE CZ C 130.422 0.031 1 87 83 9 PHE N N 124.259 0.051 1 88 84 10 HIS H H 8.696 0.006 1 89 84 10 HIS HA H 4.682 0.013 1 90 84 10 HIS HB2 H 3.385 0.012 2 91 84 10 HIS HD2 H 7.298 0.012 1 92 84 10 HIS HE1 H 7.442 0.026 1 93 84 10 HIS C C 174.807 0 1 94 84 10 HIS CA C 56.404 0.025 1 95 84 10 HIS CB C 33.213 0.022 1 96 84 10 HIS CD2 C 116.693 0.026 1 97 84 10 HIS CE1 C 135.856 0.041 1 98 84 10 HIS N N 125.424 0.038 1 99 85 11 GLY H H 5.202 0.005 1 100 85 11 GLY HA2 H 3.42 0.011 2 101 85 11 GLY HA3 H 3.779 0.013 2 102 85 11 GLY C C 174.223 0 1 103 85 11 GLY CA C 46.832 0.056 1 104 85 11 GLY N N 103.606 0.08 1 105 86 12 LYS H H 9.024 0.003 1 106 86 12 LYS HA H 4.484 0.01 1 107 86 12 LYS HB2 H 1.678 0.009 2 108 86 12 LYS HB3 H 2.043 0.008 2 109 86 12 LYS HG2 H 1.159 0.01 2 110 86 12 LYS HG3 H 1.334 0.005 2 111 86 12 LYS HD2 H 1.661 0.007 2 112 86 12 LYS HE2 H 2.965 0.016 2 113 86 12 LYS HE3 H 3.053 0.017 2 114 86 12 LYS C C 175.743 0 1 115 86 12 LYS CA C 56.108 0.11 1 116 86 12 LYS CB C 30.738 0.063 1 117 86 12 LYS CG C 25.729 0.032 1 118 86 12 LYS CD C 29.408 0.061 1 119 86 12 LYS CE C 42.275 0.072 1 120 86 12 LYS N N 129.645 0.033 1 121 87 13 ILE H H 6.894 0.004 1 122 87 13 ILE HA H 4.75 0.012 1 123 87 13 ILE HB H 1.922 0.007 1 124 87 13 ILE HG12 H 0.725 0.015 2 125 87 13 ILE HG13 H 1.259 0.008 2 126 87 13 ILE HG2 H 1.076 0.006 1 127 87 13 ILE HD1 H 0.649 0.007 1 128 87 13 ILE C C 175.991 0 1 129 87 13 ILE CA C 60.064 0.056 1 130 87 13 ILE CB C 40.429 0.041 1 131 87 13 ILE CG1 C 25.519 0.138 1 132 87 13 ILE CG2 C 17.855 0.058 1 133 87 13 ILE CD1 C 14.558 0.046 1 134 87 13 ILE N N 116.991 0.033 1 135 88 14 THR H H 8.827 0.008 1 136 88 14 THR HA H 4.085 0.01 1 137 88 14 THR HB H 4.774 0.011 1 138 88 14 THR HG2 H 1.366 0.005 1 139 88 14 THR C C 174.976 0 1 140 88 14 THR CA C 61.169 0.114 1 141 88 14 THR CB C 71.179 0.057 1 142 88 14 THR CG2 C 22.068 0.116 1 143 88 14 THR N N 113.457 0.035 1 144 89 15 ARG H H 9.153 0.01 1 145 89 15 ARG HA H 3.484 0.009 1 146 89 15 ARG HB3 H 1.123 0.016 2 147 89 15 ARG HG3 H 0.955 0.005 2 148 89 15 ARG C C 177.576 0 1 149 89 15 ARG CA C 61.172 0.081 1 150 89 15 ARG CB C 28.63 0.054 1 151 89 15 ARG CG C 28.028 0 1 152 89 15 ARG CD C 41.19 0 1 153 89 15 ARG N N 120.936 0.033 1 154 90 16 GLU H H 8.671 0.006 1 155 90 16 GLU HA H 3.858 0.003 1 156 90 16 GLU HB2 H 1.842 0.009 2 157 90 16 GLU HB3 H 2.03 0.008 2 158 90 16 GLU HG2 H 2.161 0.005 2 159 90 16 GLU HG3 H 2.208 0.013 2 160 90 16 GLU C C 178.967 0 1 161 90 16 GLU CA C 59.735 0.068 1 162 90 16 GLU CB C 28.927 0.14 1 163 90 16 GLU CG C 35.992 0.004 1 164 90 16 GLU N N 118.62 0.029 1 165 91 17 GLN H H 7.98 0.007 1 166 91 17 GLN HA H 3.873 0.006 1 167 91 17 GLN HB2 H 1.875 0.008 2 168 91 17 GLN HB3 H 2.308 0.011 2 169 91 17 GLN HG2 H 2.404 0.008 2 170 91 17 GLN HE21 H 6.906 0.003 2 171 91 17 GLN HE22 H 7.446 0.009 2 172 91 17 GLN C C 178.748 0 1 173 91 17 GLN CA C 58.88 0.128 1 174 91 17 GLN CB C 28.489 0.065 1 175 91 17 GLN CG C 34.485 0.048 1 176 91 17 GLN N N 119.136 0.067 1 177 91 17 GLN NE2 N 111.423 0.027 1 178 92 18 ALA H H 8.215 0.006 1 179 92 18 ALA HA H 3.786 0.007 1 180 92 18 ALA HB H 1.505 0.008 1 181 92 18 ALA C C 178.374 0 1 182 92 18 ALA CA C 55.027 0.033 1 183 92 18 ALA CB C 19.006 0.025 1 184 92 18 ALA N N 120.932 0.04 1 185 93 19 GLU H H 8.359 0.007 1 186 93 19 GLU HA H 3.77 0.009 1 187 93 19 GLU HB2 H 2.025 0.008 2 188 93 19 GLU HB3 H 2.081 0.011 2 189 93 19 GLU HG2 H 1.969 0.01 2 190 93 19 GLU HG3 H 2.771 0.007 2 191 93 19 GLU C C 178.815 0 1 192 93 19 GLU CA C 60.611 0.068 1 193 93 19 GLU CB C 28.205 0.076 1 194 93 19 GLU CG C 38.051 0.033 1 195 93 19 GLU N N 114.4 0.022 1 196 94 20 ARG H H 7.706 0.007 1 197 94 20 ARG HA H 3.924 0.017 1 198 94 20 ARG HB2 H 1.811 0.006 2 199 94 20 ARG HG2 H 1.55 0.008 2 200 94 20 ARG HG3 H 1.704 0.01 2 201 94 20 ARG HD2 H 3.08 0.011 2 202 94 20 ARG HD3 H 3.111 0.013 2 203 94 20 ARG HE H 7.314 0.026 1 204 94 20 ARG C C 178.973 0 1 205 94 20 ARG CA C 58.555 0.058 1 206 94 20 ARG CB C 30.04 0.065 1 207 94 20 ARG CG C 27.689 0.048 1 208 94 20 ARG CD C 43.249 0.089 1 209 94 20 ARG N N 118.102 0.064 1 210 94 20 ARG NE N 84.741 0.032 1 211 95 21 LEU H H 7.603 0.009 1 212 95 21 LEU HA H 4.161 0.004 1 213 95 21 LEU HB2 H 1.019 0.012 2 214 95 21 LEU HB3 H 1.818 0.014 2 215 95 21 LEU HG H 1.739 0.009 1 216 95 21 LEU HD1 H 0.646 0.007 2 217 95 21 LEU HD2 H 0.88 0.006 2 218 95 21 LEU C C 178.027 0 1 219 95 21 LEU CA C 56.715 0.054 1 220 95 21 LEU CB C 42.804 0.033 1 221 95 21 LEU CG C 26.833 0.104 1 222 95 21 LEU CD1 C 26.601 0.08 2 223 95 21 LEU CD2 C 22.886 0.056 2 224 95 21 LEU N N 118.504 0.028 1 225 96 22 LEU H H 7.098 0.006 1 226 96 22 LEU HA H 4.313 0.006 1 227 96 22 LEU HB2 H 1.416 0.006 2 228 96 22 LEU HB3 H 1.575 0.006 2 229 96 22 LEU HG H 1.668 0.005 1 230 96 22 LEU HD1 H 0.481 0.013 2 231 96 22 LEU HD2 H 0.584 0.009 2 232 96 22 LEU C C 172.549 0 1 233 96 22 LEU CA C 52.676 0.041 1 234 96 22 LEU CB C 40.041 0.065 1 235 96 22 LEU CG C 26.226 0.029 1 236 96 22 LEU CD1 C 23.619 0.038 2 237 96 22 LEU CD2 C 27.292 0.021 2 238 96 22 LEU N N 120.368 0.047 1 239 97 23 TYR H H 7.193 0.008 1 240 97 23 TYR HA H 4.148 0.007 1 241 97 23 TYR HB2 H 2.84 0.005 2 242 97 23 TYR HD1 H 7.131 0.012 3 243 97 23 TYR HE1 H 6.867 0.005 3 244 97 23 TYR CA C 55.985 0.045 1 245 97 23 TYR CB C 42.124 0.07 1 246 97 23 TYR CD1 C 133.359 0.013 3 247 97 23 TYR CE1 C 118.37 0.014 3 248 97 23 TYR N N 119.723 0.026 1 249 99 25 PRO HA H 4.101 0.007 1 250 99 25 PRO HB2 H 1.761 0.009 2 251 99 25 PRO HB3 H 2.067 0.012 2 252 99 25 PRO HG2 H 1.957 0.009 2 253 99 25 PRO HD2 H 3.275 0.009 2 254 99 25 PRO HD3 H 3.319 0.01 2 255 99 25 PRO C C 176.376 0 1 256 99 25 PRO CA C 63.508 0.039 1 257 99 25 PRO CB C 32 0.027 1 258 99 25 PRO CG C 27.231 0.048 1 259 99 25 PRO CD C 50.163 0.032 1 260 100 26 GLU H H 7.13 0.004 1 261 100 26 GLU HA H 4.239 0.008 1 262 100 26 GLU HB2 H 1.868 0.016 2 263 100 26 GLU HG2 H 1.975 0.006 2 264 100 26 GLU HG3 H 2.106 0.008 2 265 100 26 GLU C C 174.442 0 1 266 100 26 GLU CA C 55.905 0.057 1 267 100 26 GLU CB C 32.166 0.042 1 268 100 26 GLU CG C 35.794 0.061 1 269 100 26 GLU N N 122.711 0.061 1 270 101 27 THR H H 8.686 0.007 1 271 101 27 THR HA H 4.008 0.012 1 272 101 27 THR HB H 4.038 0.011 1 273 101 27 THR HG2 H 1.364 0.004 1 274 101 27 THR C C 175.858 0 1 275 101 27 THR CA C 65.209 0.045 1 276 101 27 THR CB C 68.851 0.06 1 277 101 27 THR CG2 C 22.621 0.043 1 278 101 27 THR N N 123.934 0.039 1 279 102 28 GLY H H 9.165 0.008 1 280 102 28 GLY HA2 H 3.594 0.007 2 281 102 28 GLY HA3 H 4.353 0.01 2 282 102 28 GLY C C 174.287 0 1 283 102 28 GLY CA C 46.015 0.04 1 284 102 28 GLY N N 113.848 0.029 1 285 103 29 LEU H H 8.165 0.005 1 286 103 29 LEU HA H 5.628 0.005 1 287 103 29 LEU HB2 H 1.448 0.007 2 288 103 29 LEU HB3 H 2.03 0.01 2 289 103 29 LEU HG H 1.458 0.004 1 290 103 29 LEU HD1 H 0.898 0.007 2 291 103 29 LEU HD2 H 0.835 0.01 2 292 103 29 LEU C C 176.738 0 1 293 103 29 LEU CA C 54.774 0.067 1 294 103 29 LEU CB C 44.631 0.061 1 295 103 29 LEU CG C 26.845 0.08 1 296 103 29 LEU CD1 C 27.038 0.064 2 297 103 29 LEU CD2 C 23.425 0.035 2 298 103 29 LEU N N 127.031 0.027 1 299 104 30 PHE H H 8.334 0.004 1 300 104 30 PHE HA H 6.135 0.006 1 301 104 30 PHE HB2 H 2.708 0.013 2 302 104 30 PHE HB3 H 3.035 0.012 2 303 104 30 PHE HD1 H 7.452 0.01 3 304 104 30 PHE HD2 H 6.473 0.015 3 305 104 30 PHE HE1 H 6.722 0.012 3 306 104 30 PHE HE2 H 6.122 0.01 3 307 104 30 PHE HZ H 6.549 0.007 1 308 104 30 PHE C C 171.878 0 1 309 104 30 PHE CA C 56.022 0.063 1 310 104 30 PHE CB C 45.014 0.046 1 311 104 30 PHE CD1 C 133.186 0.034 3 312 104 30 PHE CD2 C 131.142 0.048 3 313 104 30 PHE CE1 C 131.279 0.019 3 314 104 30 PHE CE2 C 130.647 0.039 3 315 104 30 PHE CZ C 129.597 0.017 1 316 104 30 PHE N N 122.521 0.033 1 317 105 31 LEU H H 9.214 0.008 1 318 105 31 LEU HA H 4.921 0.013 1 319 105 31 LEU HB2 H 1.881 0.015 2 320 105 31 LEU HB3 H 2.037 0.008 2 321 105 31 LEU HG H 1.614 0.006 1 322 105 31 LEU HD1 H 0.191 0.012 2 323 105 31 LEU HD2 H 0.636 0.007 2 324 105 31 LEU C C 174.665 0 1 325 105 31 LEU CA C 54.809 0.05 1 326 105 31 LEU CB C 44.907 0.031 1 327 105 31 LEU CG C 25.809 0.078 1 328 105 31 LEU CD1 C 27.719 0.07 2 329 105 31 LEU CD2 C 24.81 0.049 2 330 105 31 LEU N N 113.638 0.026 1 331 106 32 VAL H H 9.427 0.008 1 332 106 32 VAL HA H 5.437 0.011 1 333 106 32 VAL HB H 2.401 0.008 1 334 106 32 VAL HG1 H 1.038 0.007 2 335 106 32 VAL HG2 H 1.312 0.008 2 336 106 32 VAL C C 173.398 0 1 337 106 32 VAL CA C 61.185 0.034 1 338 106 32 VAL CB C 35.376 0.028 1 339 106 32 VAL CG1 C 22.858 0.036 2 340 106 32 VAL CG2 C 22.962 0.015 2 341 106 32 VAL N N 119.542 0.033 1 342 107 33 ARG H H 9.277 0.006 1 343 107 33 ARG HA H 5.366 0.009 1 344 107 33 ARG HB2 H 1.361 0.008 2 345 107 33 ARG HB3 H 2.287 0.009 2 346 107 33 ARG HG2 H 1.605 0.003 2 347 107 33 ARG HG3 H 1.787 0.014 2 348 107 33 ARG HD2 H 3.386 0.01 2 349 107 33 ARG C C 175.939 0 1 350 107 33 ARG CA C 52.621 0.043 1 351 107 33 ARG CB C 34.701 0.035 1 352 107 33 ARG CG C 25.537 0.031 1 353 107 33 ARG CD C 44.827 0.058 1 354 107 33 ARG N N 122.56 0.04 1 355 108 34 GLU H H 8.321 0.003 1 356 108 34 GLU HA H 4.44 0.007 1 357 108 34 GLU HB2 H 1.665 0.008 2 358 108 34 GLU HB3 H 2.182 0.007 2 359 108 34 GLU HG2 H 2.381 0.011 2 360 108 34 GLU HG3 H 2.609 0.005 2 361 108 34 GLU C C 176.217 0 1 362 108 34 GLU CA C 57.679 0.036 1 363 108 34 GLU CB C 30.424 0.067 1 364 108 34 GLU CG C 37.424 0.061 1 365 108 34 GLU N N 122.194 0.062 1 366 109 35 SER H H 8.328 0.008 1 367 109 35 SER HA H 4.443 0.003 1 368 109 35 SER HB2 H 3.708 0.009 2 369 109 35 SER HB3 H 3.859 0.007 2 370 109 35 SER C C 176.669 0 1 371 109 35 SER CA C 57.946 0.038 1 372 109 35 SER CB C 62.986 0.124 1 373 109 35 SER N N 119.028 0.054 1 374 110 36 THR H H 7.964 0.005 1 375 110 36 THR HA H 4.256 0.01 1 376 110 36 THR HB H 4.522 0.01 1 377 110 36 THR HG2 H 1.21 0.004 1 378 110 36 THR C C 175.645 0 1 379 110 36 THR CA C 66.304 0.069 1 380 110 36 THR CB C 69.012 0.137 1 381 110 36 THR CG2 C 20.206 0.054 1 382 110 36 THR N N 125.144 0.033 1 383 111 37 ASN H H 10.571 0.005 1 384 111 37 ASN HA H 4.526 0.045 1 385 111 37 ASN HB2 H 2.361 0.012 2 386 111 37 ASN HB3 H 3.49 0.014 2 387 111 37 ASN HD21 H 6.849 0.008 2 388 111 37 ASN HD22 H 7.538 0.007 2 389 111 37 ASN C C 174.991 0 1 390 111 37 ASN CA C 54.312 0.07 1 391 111 37 ASN CB C 37.303 0.08 1 392 111 37 ASN N N 122.337 0.037 1 393 111 37 ASN ND2 N 107.969 0.039 1 394 112 38 TYR H H 8.182 0.01 1 395 112 38 TYR HA H 4.869 0.007 1 396 112 38 TYR HB2 H 2.813 0.019 2 397 112 38 TYR HB3 H 3.148 0.007 2 398 112 38 TYR CA C 55.613 0.046 1 399 112 38 TYR CB C 37.341 0.008 1 400 112 38 TYR N N 120.156 0.027 1 401 113 39 PRO HA H 4.164 0.007 1 402 113 39 PRO HB2 H 1.897 0.016 2 403 113 39 PRO HB3 H 2.292 0.007 2 404 113 39 PRO HG2 H 2.04 0.003 2 405 113 39 PRO HD2 H 3.445 0.01 2 406 113 39 PRO HD3 H 3.548 0.006 2 407 113 39 PRO C C 178.797 0 1 408 113 39 PRO CA C 64.054 0.052 1 409 113 39 PRO CB C 31.499 0.07 1 410 113 39 PRO CG C 27.568 0.048 1 411 113 39 PRO CD C 50.123 0.035 1 412 114 40 GLY H H 9.056 0.003 1 413 114 40 GLY HA2 H 3.534 0.01 2 414 114 40 GLY HA3 H 4.394 0.006 2 415 114 40 GLY C C 173.075 0 1 416 114 40 GLY CA C 45.511 0.102 1 417 114 40 GLY N N 116.162 0.036 1 418 115 41 ASP H H 8.106 0.003 1 419 115 41 ASP HA H 5.235 0.006 1 420 115 41 ASP HB2 H 3.09 0.012 2 421 115 41 ASP HB3 H 3.167 0.014 2 422 115 41 ASP C C 176.467 0 1 423 115 41 ASP CA C 53.138 0.078 1 424 115 41 ASP CB C 42.031 0.068 1 425 115 41 ASP N N 119.654 0.045 1 426 116 42 TYR H H 8.641 0.007 1 427 116 42 TYR HA H 5.325 0.004 1 428 116 42 TYR HB2 H 2.766 0.01 2 429 116 42 TYR HB3 H 3.189 0.012 2 430 116 42 TYR HD1 H 6.916 0.008 3 431 116 42 TYR HE1 H 6.697 0.013 3 432 116 42 TYR C C 173.303 0 1 433 116 42 TYR CA C 56.641 0.075 1 434 116 42 TYR CB C 42.774 0.102 1 435 116 42 TYR CD1 C 132.445 0.013 3 436 116 42 TYR CE1 C 118.338 0.025 3 437 116 42 TYR N N 117.145 0.049 1 438 117 43 THR H H 9.75 0.007 1 439 117 43 THR HA H 5.342 0.007 1 440 117 43 THR HB H 3.773 0.007 1 441 117 43 THR HG2 H 1.586 0.01 1 442 117 43 THR C C 172.909 0 1 443 117 43 THR CA C 61.859 0.046 1 444 117 43 THR CB C 70.746 0.083 1 445 117 43 THR CG2 C 26.406 0.056 1 446 117 43 THR N N 117.281 0.026 1 447 118 44 LEU H H 9.671 0.022 1 448 118 44 LEU HA H 4.983 0.007 1 449 118 44 LEU HB2 H 1.378 0.009 2 450 118 44 LEU HB3 H 2.092 0.012 2 451 118 44 LEU HG H 1.47 0.008 1 452 118 44 LEU HD1 H 0.671 0.007 2 453 118 44 LEU HD2 H 0.386 0.017 2 454 118 44 LEU C C 174.192 0 1 455 118 44 LEU CA C 53.733 0.24 1 456 118 44 LEU CB C 43.79 0.042 1 457 118 44 LEU CG C 27.741 0.038 1 458 118 44 LEU CD1 C 23.8 0.023 2 459 118 44 LEU CD2 C 27.082 0.031 2 460 118 44 LEU N N 129.431 0.049 1 461 119 45 CYS H H 9.235 0.004 1 462 119 45 CYS HA H 5.281 0.014 1 463 119 45 CYS HB2 H 2.448 0.02 2 464 119 45 CYS HB3 H 2.564 0.011 2 465 119 45 CYS C C 173.079 0 1 466 119 45 CYS CA C 56.353 0.048 1 467 119 45 CYS CB C 29.241 0.017 1 468 119 45 CYS N N 128.49 0.029 1 469 120 46 VAL H H 8.874 0.009 1 470 120 46 VAL HA H 5.213 0.01 1 471 120 46 VAL HB H 1.828 0.008 1 472 120 46 VAL HG1 H 0.867 0.006 2 473 120 46 VAL HG2 H 0.932 0.008 2 474 120 46 VAL C C 173.007 0 1 475 120 46 VAL CA C 58.962 0.03 1 476 120 46 VAL CB C 35.974 0.105 1 477 120 46 VAL CG1 C 22.145 0.083 2 478 120 46 VAL CG2 C 20.534 0.036 2 479 120 46 VAL N N 121.713 0.035 1 480 121 47 SER H H 8.644 0.005 1 481 121 47 SER HA H 4.91 0.013 1 482 121 47 SER HB2 H 3.632 0.012 2 483 121 47 SER HB3 H 4.513 0.009 2 484 121 47 SER C C 174.542 0 1 485 121 47 SER CA C 57.492 0.052 1 486 121 47 SER CB C 63.893 0.093 1 487 121 47 SER N N 120.515 0.035 1 488 122 48 CYS H H 9.295 0.006 1 489 122 48 CYS HA H 4.634 0.006 1 490 122 48 CYS HB2 H 3.123 0.006 2 491 122 48 CYS HB3 H 3.563 0.009 2 492 122 48 CYS C C 173.723 0 1 493 122 48 CYS CA C 54.985 0.077 1 494 122 48 CYS CB C 46.343 0.095 1 495 122 48 CYS N N 126.529 0.039 1 496 123 49 GLU H H 9.228 0.005 1 497 123 49 GLU HA H 3.869 0.005 1 498 123 49 GLU HB2 H 1.966 0.012 2 499 123 49 GLU HB3 H 2.28 0.009 2 500 123 49 GLU HG2 H 2.223 0.005 2 501 123 49 GLU HG3 H 2.345 0.006 2 502 123 49 GLU C C 176.028 0 1 503 123 49 GLU CA C 56.89 0.049 1 504 123 49 GLU CB C 27.448 0.032 1 505 123 49 GLU CG C 36.345 0.042 1 506 123 49 GLU N N 123.556 0.023 1 507 124 50 GLY H H 9.137 0.003 1 508 124 50 GLY HA2 H 3.361 0.01 2 509 124 50 GLY HA3 H 4.203 0.005 2 510 124 50 GLY C C 173.332 0 1 511 124 50 GLY CA C 45.399 0.108 1 512 124 50 GLY N N 105.022 0.04 1 513 125 51 LYS H H 7.859 0.005 1 514 125 51 LYS HA H 4.744 0.012 1 515 125 51 LYS HB2 H 1.771 0.009 2 516 125 51 LYS HG2 H 1.271 0.008 2 517 125 51 LYS HG3 H 1.372 0.007 2 518 125 51 LYS HD2 H 1.618 0.007 2 519 125 51 LYS HD3 H 1.659 0.004 2 520 125 51 LYS HE2 H 2.919 0.012 2 521 125 51 LYS HE3 H 2.98 0.009 2 522 125 51 LYS C C 173.795 0 1 523 125 51 LYS CA C 54.156 0.123 1 524 125 51 LYS CB C 35.241 0.04 1 525 125 51 LYS CG C 23.946 0.047 1 526 125 51 LYS CD C 28.897 0.018 1 527 125 51 LYS CE C 42.214 0.051 1 528 125 51 LYS N N 120.603 0.175 1 529 126 52 VAL H H 8.137 0.017 1 530 126 52 VAL HA H 4.433 0.009 1 531 126 52 VAL HB H 1.842 0.007 1 532 126 52 VAL HG1 H 0.957 0.009 2 533 126 52 VAL HG2 H 0.159 0.01 2 534 126 52 VAL C C 175.348 0 1 535 126 52 VAL CA C 62.21 0.098 1 536 126 52 VAL CB C 32.395 0.068 1 537 126 52 VAL CG1 C 23.648 0.041 2 538 126 52 VAL CG2 C 22.886 0.034 2 539 126 52 VAL N N 120.379 0.059 1 540 127 53 GLU H H 8.921 0.009 1 541 127 53 GLU HA H 4.282 0.012 1 542 127 53 GLU HB2 H 1.657 0.013 2 543 127 53 GLU HG2 H 2.207 0.011 2 544 127 53 GLU HG3 H 2.609 0.01 2 545 127 53 GLU C C 174.064 0 1 546 127 53 GLU CA C 54.608 0.064 1 547 127 53 GLU CB C 30.769 0.12 1 548 127 53 GLU CG C 35.749 0.15 1 549 127 53 GLU N N 127.617 0.035 1 550 128 54 HIS H H 7.7 0.005 1 551 128 54 HIS HA H 5.1 0.015 1 552 128 54 HIS HB2 H 2.489 0.011 2 553 128 54 HIS HB3 H 2.73 0.015 2 554 128 54 HIS HD2 H 6.78 0.01 1 555 128 54 HIS HE1 H 7.069 0.011 1 556 128 54 HIS C C 174.164 0 1 557 128 54 HIS CA C 55.087 0.098 1 558 128 54 HIS CB C 33.803 0.036 1 559 128 54 HIS CD2 C 119.751 0.018 1 560 128 54 HIS CE1 C 136.305 0.019 1 561 128 54 HIS N N 120.554 0.029 1 562 129 55 TYR H H 9.877 0.006 1 563 129 55 TYR HA H 5.054 0.009 1 564 129 55 TYR HB2 H 2.787 0.013 2 565 129 55 TYR HB3 H 2.853 0.009 2 566 129 55 TYR HD1 H 6.827 0.007 3 567 129 55 TYR HE1 H 6.485 0.008 3 568 129 55 TYR C C 175.343 0 1 569 129 55 TYR CA C 56.772 0.098 1 570 129 55 TYR CB C 40.304 0.112 1 571 129 55 TYR CD1 C 133.492 0.034 3 572 129 55 TYR CE1 C 118.637 0.033 3 573 129 55 TYR N N 123.024 0.043 1 574 130 56 ARG H H 9.539 0.004 1 575 130 56 ARG HA H 4.399 0.012 1 576 130 56 ARG HB2 H 1.348 0.011 2 577 130 56 ARG HB3 H 1.528 0.008 2 578 130 56 ARG HG2 H 0.989 0.012 2 579 130 56 ARG HG3 H 1.16 0.006 2 580 130 56 ARG HD3 H 2.373 0.015 2 581 130 56 ARG HE H 6.811 0.008 1 582 130 56 ARG C C 174.971 0 1 583 130 56 ARG CA C 57.086 0.045 1 584 130 56 ARG CB C 30.795 0.009 1 585 130 56 ARG CG C 25.769 0.057 1 586 130 56 ARG CD C 43.282 0.108 1 587 130 56 ARG N N 126.493 0.039 1 588 130 56 ARG NE N 86.016 0.028 1 589 131 57 ILE H H 9.515 0.017 1 590 131 57 ILE HA H 4.155 0.011 1 591 131 57 ILE HB H 2.021 0.008 1 592 131 57 ILE HG13 H 1.808 0.007 2 593 131 57 ILE HG2 H 0.787 0.004 1 594 131 57 ILE HD1 H 0.83 0.009 1 595 131 57 ILE C C 174.86 0 1 596 131 57 ILE CA C 60.263 0.078 1 597 131 57 ILE CB C 38.04 0.026 1 598 131 57 ILE CG1 C 25.665 0.049 1 599 131 57 ILE CG2 C 20.12 0.03 1 600 131 57 ILE CD1 C 15.531 0.036 1 601 131 57 ILE N N 128.36 0.032 1 602 132 58 MET H H 8.633 0.006 1 603 132 58 MET HA H 4.085 0.009 1 604 132 58 MET HB2 H 1.768 0.007 2 605 132 58 MET HB3 H 2.068 0.008 2 606 132 58 MET HG2 H 2.322 0.006 2 607 132 58 MET C C 175.766 0 1 608 132 58 MET CA C 56.505 0.045 1 609 132 58 MET CB C 33.921 0.034 1 610 132 58 MET CG C 32.445 0.021 1 611 132 58 MET N N 125.874 0.039 1 612 133 59 TYR H H 8.959 0.006 1 613 133 59 TYR HA H 5.573 0.006 1 614 133 59 TYR HB2 H 2.885 0.01 2 615 133 59 TYR HB3 H 3.499 0.007 2 616 133 59 TYR HD1 H 7.201 0.008 3 617 133 59 TYR HE1 H 6.784 0.011 3 618 133 59 TYR C C 175.466 0 1 619 133 59 TYR CA C 55.659 0.061 1 620 133 59 TYR CB C 39.127 0.02 1 621 133 59 TYR CD1 C 133.212 0.006 3 622 133 59 TYR CE1 C 117.626 0.012 3 623 133 59 TYR N N 126.525 0.049 1 624 134 60 HIS H H 8.773 0.003 1 625 134 60 HIS HA H 4.569 0.01 1 626 134 60 HIS HB2 H 3.126 0.008 2 627 134 60 HIS HD2 H 7.185 0.006 1 628 134 60 HIS HE1 H 8.469 0.003 1 629 134 60 HIS C C 173.984 0 1 630 134 60 HIS CA C 55.32 0.064 1 631 134 60 HIS CB C 30.91 0.077 1 632 134 60 HIS CD2 C 120.081 0.006 1 633 134 60 HIS CE1 C 136.802 0 1 634 134 60 HIS N N 124.499 0.03 1 635 135 61 ALA H H 9.032 0.006 1 636 135 61 ALA HA H 3.831 0.004 1 637 135 61 ALA HB H 1.114 0.004 1 638 135 61 ALA C C 176.416 0 1 639 135 61 ALA CA C 53.293 0.037 1 640 135 61 ALA CB C 16.537 0.048 1 641 135 61 ALA N N 130.602 0.052 1 642 136 62 SER H H 8.112 0.004 1 643 136 62 SER HA H 3.967 0.008 1 644 136 62 SER HB2 H 4.146 0.008 2 645 136 62 SER HB3 H 4.191 0.003 2 646 136 62 SER C C 173.201 0 1 647 136 62 SER CA C 60.231 0.05 1 648 136 62 SER CB C 62.491 0.077 1 649 136 62 SER N N 106.542 0.039 1 650 137 63 LYS H H 7.872 0.006 1 651 137 63 LYS HA H 5.12 0.008 1 652 137 63 LYS HB2 H 1.907 0.007 2 653 137 63 LYS HB3 H 1.934 0.008 2 654 137 63 LYS HG2 H 1.34 0.006 2 655 137 63 LYS HG3 H 1.409 0.006 2 656 137 63 LYS HD2 H 1.345 0.004 2 657 137 63 LYS HD3 H 1.51 0.007 2 658 137 63 LYS HE2 H 2.765 0.011 2 659 137 63 LYS C C 174.547 0 1 660 137 63 LYS CA C 54.692 0.034 1 661 137 63 LYS CB C 37.041 0.012 1 662 137 63 LYS CG C 25.196 0.024 1 663 137 63 LYS CD C 28.906 0.087 1 664 137 63 LYS CE C 42.17 0.015 1 665 137 63 LYS N N 120.173 0.078 1 666 138 64 LEU H H 9.063 0.006 1 667 138 64 LEU HA H 5.838 0.045 1 668 138 64 LEU HB2 H 1.32 0.008 2 669 138 64 LEU HB3 H 1.554 0.013 2 670 138 64 LEU HG H 1.613 0.011 1 671 138 64 LEU HD1 H 0.623 0.01 2 672 138 64 LEU HD2 H 0.774 0.01 2 673 138 64 LEU C C 177.624 0 1 674 138 64 LEU CA C 53.455 0.036 1 675 138 64 LEU CB C 46.212 0.004 1 676 138 64 LEU CG C 27.399 0.031 1 677 138 64 LEU CD1 C 26.109 0.035 2 678 138 64 LEU CD2 C 25.141 0.017 2 679 138 64 LEU N N 119.648 0.043 1 680 139 65 SER H H 8.462 0.007 1 681 139 65 SER HA H 4.506 0.01 1 682 139 65 SER HB2 H 3.022 0.012 2 683 139 65 SER HB3 H 3.529 0.012 2 684 139 65 SER C C 173.233 0 1 685 139 65 SER CA C 59.072 0.049 1 686 139 65 SER CB C 67.063 0.101 1 687 139 65 SER N N 112.074 0.046 1 688 140 66 ILE H H 9.772 0.01 1 689 140 66 ILE HA H 4.769 0.007 1 690 140 66 ILE HB H 1.683 0.008 1 691 140 66 ILE HG12 H 1.03 0.017 2 692 140 66 ILE HG13 H 1.605 0.005 2 693 140 66 ILE HG2 H 0.8 0.006 1 694 140 66 ILE HD1 H 0.363 0.012 1 695 140 66 ILE C C 176.896 0 1 696 140 66 ILE CA C 62.461 0.069 1 697 140 66 ILE CB C 39.929 0.044 1 698 140 66 ILE CG1 C 29.34 0.084 1 699 140 66 ILE CG2 C 17.247 0.037 1 700 140 66 ILE CD1 C 13.855 0.034 1 701 140 66 ILE N N 125.283 0.035 1 702 141 67 ASP H H 8.141 0.008 1 703 141 67 ASP HA H 4.543 0.007 1 704 141 67 ASP HB2 H 2.595 0.012 2 705 141 67 ASP HB3 H 3.07 0.008 2 706 141 67 ASP C C 176.449 0 1 707 141 67 ASP CA C 53.326 0.043 1 708 141 67 ASP CB C 42.499 0.06 1 709 141 67 ASP N N 118.277 0.064 1 710 142 68 GLU H H 8.532 0.008 1 711 142 68 GLU HA H 3.218 0.008 1 712 142 68 GLU HB2 H 2.181 0.004 2 713 142 68 GLU HB3 H 2.288 0.004 2 714 142 68 GLU HG2 H 2.006 0.011 2 715 142 68 GLU HG3 H 2.042 0.008 2 716 142 68 GLU C C 173.957 0 1 717 142 68 GLU CA C 58.706 0.052 1 718 142 68 GLU CB C 27.791 0.023 1 719 142 68 GLU CG C 38.108 0.01 1 720 142 68 GLU N N 114.384 0.044 1 721 143 69 GLU H H 8.471 0.005 1 722 143 69 GLU HA H 4.403 0.007 1 723 143 69 GLU HB2 H 1.669 0.008 2 724 143 69 GLU HB3 H 1.854 0.006 2 725 143 69 GLU HG2 H 2.057 0.012 2 726 143 69 GLU HG3 H 2.144 0.016 2 727 143 69 GLU C C 175.769 0 1 728 143 69 GLU CA C 57.387 0.101 1 729 143 69 GLU CB C 32.132 0.073 1 730 143 69 GLU CG C 35.686 0.201 1 731 143 69 GLU N N 118.121 0.037 1 732 144 70 VAL H H 9.38 0.008 1 733 144 70 VAL HA H 4.217 0.007 1 734 144 70 VAL HB H 1.718 0.009 1 735 144 70 VAL HG1 H 0.513 0.012 2 736 144 70 VAL HG2 H 0.626 0.008 2 737 144 70 VAL C C 173.96 0 1 738 144 70 VAL CA C 60.724 0.084 1 739 144 70 VAL CB C 33.165 0.042 1 740 144 70 VAL CG1 C 21.228 0.035 2 741 144 70 VAL CG2 C 21.465 0.057 2 742 144 70 VAL N N 122.58 0.044 1 743 145 71 TYR H H 8.3 0.004 1 744 145 71 TYR HA H 4.911 0.011 1 745 145 71 TYR HB2 H 2.597 0.007 2 746 145 71 TYR HD1 H 6.797 0.008 3 747 145 71 TYR HE1 H 6.504 0.007 3 748 145 71 TYR C C 174.785 0 1 749 145 71 TYR CA C 56.087 0.048 1 750 145 71 TYR CB C 42.297 0.057 1 751 145 71 TYR CD1 C 133.316 0.012 3 752 145 71 TYR CE1 C 117.728 0.012 3 753 145 71 TYR N N 126.571 0.033 1 754 146 72 PHE H H 9.312 0.007 1 755 146 72 PHE HA H 5.03 0.008 1 756 146 72 PHE HB2 H 2.555 0.014 2 757 146 72 PHE HB3 H 3.614 0.012 2 758 146 72 PHE HD1 H 7.149 0.011 3 759 146 72 PHE HE1 H 7.143 0.007 3 760 146 72 PHE HZ H 6.097 0.008 1 761 146 72 PHE C C 175.583 0 1 762 146 72 PHE CA C 56.151 0.106 1 763 146 72 PHE CB C 43.555 0.011 1 764 146 72 PHE CD1 C 132.43 0.034 3 765 146 72 PHE CE1 C 131.036 0.03 3 766 146 72 PHE CZ C 129.249 0.01 1 767 146 72 PHE N N 117.359 0.046 1 768 147 73 GLU H H 8.976 0.007 1 769 147 73 GLU HA H 4.448 0.005 1 770 147 73 GLU HB2 H 2.101 0.004 2 771 147 73 GLU HB3 H 2.252 0.009 2 772 147 73 GLU HG2 H 2.395 0.006 2 773 147 73 GLU HG3 H 2.497 0.013 2 774 147 73 GLU C C 176.431 0 1 775 147 73 GLU CA C 57.957 0.118 1 776 147 73 GLU CB C 31.048 0.064 1 777 147 73 GLU CG C 37.051 0.078 1 778 147 73 GLU N N 118.819 0.044 1 779 148 74 ASN H H 7.546 0.011 1 780 148 74 ASN HA H 4.613 0.015 1 781 148 74 ASN HB2 H 3.02 0.012 2 782 148 74 ASN HB3 H 3.083 0.012 2 783 148 74 ASN HD21 H 7.126 0.009 2 784 148 74 ASN HD22 H 7.793 0.015 2 785 148 74 ASN C C 175.01 0 1 786 148 74 ASN CA C 52.172 0.064 1 787 148 74 ASN CB C 40.446 0.012 1 788 148 74 ASN N N 108.539 0.037 1 789 148 74 ASN ND2 N 115.968 0.035 1 790 149 75 LEU H H 9.046 0.012 1 791 149 75 LEU HA H 3.835 0.007 1 792 149 75 LEU HB2 H 1.451 0.009 2 793 149 75 LEU HB3 H 1.854 0.005 2 794 149 75 LEU HG H 1.35 0.009 1 795 149 75 LEU HD1 H 0.1 0.006 2 796 149 75 LEU HD2 H 0.574 0.011 2 797 149 75 LEU C C 177.973 0 1 798 149 75 LEU CA C 57.271 0.086 1 799 149 75 LEU CB C 43.649 0.076 1 800 149 75 LEU CG C 26.936 0.019 1 801 149 75 LEU CD1 C 24.916 0.058 2 802 149 75 LEU CD2 C 24.455 0.026 2 803 149 75 LEU N N 118.256 0.033 1 804 150 76 MET H H 8.3 0.007 1 805 150 76 MET HA H 4.28 0.008 1 806 150 76 MET HB2 H 2.277 0.011 2 807 150 76 MET HB3 H 2.304 0.009 2 808 150 76 MET HG2 H 2.693 0.015 2 809 150 76 MET HG3 H 2.773 0.025 2 810 150 76 MET C C 178.776 0 1 811 150 76 MET CA C 60.226 0.088 1 812 150 76 MET CB C 31.224 0.053 1 813 150 76 MET CG C 32.908 0.038 1 814 150 76 MET N N 119.635 0.034 1 815 151 77 GLN H H 8.375 0.004 1 816 151 77 GLN HA H 4.043 0.005 1 817 151 77 GLN HB2 H 2.317 0.008 2 818 151 77 GLN HG2 H 2.609 0.007 2 819 151 77 GLN HG3 H 2.84 0.007 2 820 151 77 GLN HE21 H 7.24 0.002 2 821 151 77 GLN HE22 H 7.583 0.01 2 822 151 77 GLN C C 178.734 0 1 823 151 77 GLN CA C 58.205 0.06 1 824 151 77 GLN CB C 29.715 0.066 1 825 151 77 GLN CG C 33.772 0.076 1 826 151 77 GLN N N 118.781 0.043 1 827 151 77 GLN NE2 N 111.384 0.021 1 828 152 78 LEU H H 6.83 0.009 1 829 152 78 LEU HA H 1.98 0.01 1 830 152 78 LEU HB2 H 1.046 0.011 2 831 152 78 LEU HB3 H 1.629 0.012 2 832 152 78 LEU HG H 1.347 0.011 1 833 152 78 LEU HD1 H 0.536 0.008 2 834 152 78 LEU HD2 H 0.892 0.008 2 835 152 78 LEU C C 177.437 0 1 836 152 78 LEU CA C 58.805 0.062 1 837 152 78 LEU CB C 41.78 0.044 1 838 152 78 LEU CG C 27.052 0.062 1 839 152 78 LEU CD1 C 24.283 0.032 2 840 152 78 LEU CD2 C 28.929 0.026 2 841 152 78 LEU N N 121.953 0.027 1 842 153 79 VAL H H 8.101 0.008 1 843 153 79 VAL HA H 2.902 0.007 1 844 153 79 VAL HB H 1.543 0.008 1 845 153 79 VAL HG1 H -0.403 0.005 2 846 153 79 VAL HG2 H 0.084 0.017 2 847 153 79 VAL C C 179.036 0 1 848 153 79 VAL CA C 66.877 0.037 1 849 153 79 VAL CB C 31.504 0.035 1 850 153 79 VAL CG1 C 22.272 0.042 2 851 153 79 VAL CG2 C 20.718 0.067 2 852 153 79 VAL N N 120.435 0.043 1 853 154 80 GLU H H 8.273 0.008 1 854 154 80 GLU HA H 3.849 0.01 1 855 154 80 GLU HB2 H 2.017 0.005 2 856 154 80 GLU HB3 H 2.096 0.007 2 857 154 80 GLU HG2 H 2.234 0.009 2 858 154 80 GLU HG3 H 2.389 0.013 2 859 154 80 GLU C C 179.073 0 1 860 154 80 GLU CA C 59.949 0.022 1 861 154 80 GLU CB C 29.255 0.055 1 862 154 80 GLU CG C 36.252 0.168 1 863 154 80 GLU N N 121.197 0.033 1 864 155 81 HIS H H 7.708 0.007 1 865 155 81 HIS HA H 4.132 0.008 1 866 155 81 HIS HB2 H 3.099 0.01 2 867 155 81 HIS HB3 H 3.14 0.005 2 868 155 81 HIS HE1 H 8.524 0.004 1 869 155 81 HIS C C 176.892 0 1 870 155 81 HIS CA C 59.899 0.063 1 871 155 81 HIS CB C 28.981 0.031 1 872 155 81 HIS CE1 C 137.211 0.007 1 873 155 81 HIS N N 118.183 0.076 1 874 156 82 TYR H H 7.448 0.006 1 875 156 82 TYR HA H 4.945 0.012 1 876 156 82 TYR HB2 H 2.122 0.009 2 877 156 82 TYR HB3 H 3.059 0.013 2 878 156 82 TYR HD1 H 7.225 0.008 3 879 156 82 TYR HE1 H 6.774 0.007 3 880 156 82 TYR C C 175.876 0 1 881 156 82 TYR CA C 59.977 0.036 1 882 156 82 TYR CB C 37.819 0.017 1 883 156 82 TYR CD1 C 134.611 0.029 3 884 156 82 TYR N N 115.595 0.039 1 885 157 83 THR H H 7.619 0.009 1 886 157 83 THR HA H 4.661 0.007 1 887 157 83 THR HB H 4.194 0.007 1 888 157 83 THR HG2 H 1.167 0.004 1 889 157 83 THR C C 175.562 0 1 890 157 83 THR CA C 64.618 0.058 1 891 157 83 THR CB C 69.282 0.054 1 892 157 83 THR CG2 C 20.488 0.077 1 893 157 83 THR N N 116.251 0.031 1 894 158 84 THR H H 7.137 0.004 1 895 158 84 THR HA H 3.992 0.01 1 896 158 84 THR HB H 4.122 0.007 1 897 158 84 THR HG2 H 1.148 0.007 1 898 158 84 THR C C 174.148 0 1 899 158 84 THR CA C 64.74 0.051 1 900 158 84 THR CB C 69.126 0.061 1 901 158 84 THR CG2 C 21.678 0.094 1 902 158 84 THR N N 115.949 0.045 1 903 159 85 ASP H H 7.392 0.008 1 904 159 85 ASP HA H 4.428 0.008 1 905 159 85 ASP HB2 H 2.176 0.011 2 906 159 85 ASP HB3 H 2.259 0.005 2 907 159 85 ASP C C 172.421 0 1 908 159 85 ASP CA C 53.216 0.075 1 909 159 85 ASP CB C 44.564 0.094 1 910 159 85 ASP N N 120.205 0.058 1 911 160 86 ALA H H 8.343 0.003 1 912 160 86 ALA HA H 3.742 0.007 1 913 160 86 ALA HB H 1.21 0.004 1 914 160 86 ALA C C 178.533 0 1 915 160 86 ALA CA C 55.451 0.04 1 916 160 86 ALA CB C 18.305 0.076 1 917 160 86 ALA N N 124.511 0.037 1 918 161 87 ASP H H 8.081 0.003 1 919 161 87 ASP HA H 4.164 0.006 1 920 161 87 ASP HB2 H 1.973 0.01 2 921 161 87 ASP HB3 H 3.163 0.009 2 922 161 87 ASP C C 174.523 0 1 923 161 87 ASP CA C 54.137 0.05 1 924 161 87 ASP CB C 40.248 0.049 1 925 161 87 ASP N N 110.978 0.028 1 926 162 88 GLY H H 8.336 0.009 1 927 162 88 GLY HA2 H 3.614 0.009 2 928 162 88 GLY HA3 H 4.344 0.01 2 929 162 88 GLY C C 176.158 0 1 930 162 88 GLY CA C 44.808 0.064 1 931 162 88 GLY N N 102.658 0.026 1 932 163 89 LEU H H 8.279 0.006 1 933 163 89 LEU HA H 4.05 0.008 1 934 163 89 LEU HB2 H 1.943 0.008 2 935 163 89 LEU HB3 H 0.915 0.008 2 936 163 89 LEU HG H 1.635 0.011 1 937 163 89 LEU HD1 H -0.605 0.007 2 938 163 89 LEU HD2 H -0.111 0.013 2 939 163 89 LEU C C 177.515 0 1 940 163 89 LEU CA C 54.428 0.049 1 941 163 89 LEU CB C 42.303 0.018 1 942 163 89 LEU CG C 25.355 0.208 1 943 163 89 LEU CD1 C 19.058 0.034 2 944 163 89 LEU CD2 C 25.82 0.042 2 945 163 89 LEU N N 119.615 0.024 1 946 164 90 CYS H H 7.695 0.004 1 947 164 90 CYS HA H 4.308 0.01 1 948 164 90 CYS HB2 H 3.243 0.021 2 949 164 90 CYS HB3 H 3.357 0.008 2 950 164 90 CYS C C 172.956 0 1 951 164 90 CYS CA C 58.139 0.025 1 952 164 90 CYS CB C 41.395 0.016 1 953 164 90 CYS N N 114.661 0.029 1 954 165 91 THR H H 7.213 0.003 1 955 165 91 THR HA H 4.36 0.007 1 956 165 91 THR HB H 4.25 0.007 1 957 165 91 THR HG2 H 1.078 0.008 1 958 165 91 THR C C 170.41 0 1 959 165 91 THR CA C 59.768 0.046 1 960 165 91 THR CB C 68.112 0.092 1 961 165 91 THR CG2 C 20.589 0.059 1 962 165 91 THR N N 113.726 0.053 1 963 166 92 ARG H H 7.516 0.007 1 964 166 92 ARG HA H 4.325 0.009 1 965 166 92 ARG HB2 H 1.5 0.019 2 966 166 92 ARG HB3 H 1.678 0.006 2 967 166 92 ARG HG2 H 1.267 0.012 2 968 166 92 ARG HG3 H 1.421 0.007 2 969 166 92 ARG HD2 H 2.963 0.015 2 970 166 92 ARG HD3 H 3.152 0.008 2 971 166 92 ARG HE H 7.095 0.003 1 972 166 92 ARG C C 176.126 0 1 973 166 92 ARG CA C 56.199 0.051 1 974 166 92 ARG CB C 30.503 0.053 1 975 166 92 ARG CG C 27.223 0.075 1 976 166 92 ARG CD C 43.364 0.105 1 977 166 92 ARG N N 121.049 0.041 1 978 166 92 ARG NE N 84.318 0.013 1 979 167 93 LEU H H 8.132 0.008 1 980 167 93 LEU HA H 3.757 0.007 1 981 167 93 LEU HB2 H 1.131 0.016 2 982 167 93 LEU HB3 H 0.104 0.009 2 983 167 93 LEU HG H 1.068 0.01 1 984 167 93 LEU HD1 H -0.199 0.011 2 985 167 93 LEU HD2 H 0.124 0.006 2 986 167 93 LEU C C 175.822 0 1 987 167 93 LEU CA C 54.906 0.085 1 988 167 93 LEU CB C 38.036 0.036 1 989 167 93 LEU CG C 25.213 0.05 1 990 167 93 LEU CD1 C 25.21 0.045 2 991 167 93 LEU CD2 C 20.881 0.024 2 992 167 93 LEU N N 122.103 0.103 1 993 168 94 ILE H H 8.382 0.007 1 994 168 94 ILE HA H 4.202 0.006 1 995 168 94 ILE HB H 1.652 0.006 1 996 168 94 ILE HG12 H 1.558 0.015 2 997 168 94 ILE HG13 H 1.704 0.011 2 998 168 94 ILE HG2 H 0.903 0.008 1 999 168 94 ILE HD1 H 0.792 0.009 1 1000 168 94 ILE C C 176.327 0 1 1001 168 94 ILE CA C 62.789 0.046 1 1002 168 94 ILE CB C 40.396 0.028 1 1003 168 94 ILE CG1 C 27.752 0.044 1 1004 168 94 ILE CG2 C 17.459 0.024 1 1005 168 94 ILE CD1 C 12.176 0.028 1 1006 168 94 ILE N N 121.408 0.043 1 1007 169 95 LYS H H 7.846 0.006 1 1008 169 95 LYS HA H 5.015 0.008 1 1009 169 95 LYS HB2 H 1.604 0.009 2 1010 169 95 LYS HB3 H 1.678 0.005 2 1011 169 95 LYS HG2 H 1.217 0.007 2 1012 169 95 LYS HG3 H 1.368 0.01 2 1013 169 95 LYS HD2 H 1.597 0.006 2 1014 169 95 LYS HE2 H 2.879 0.015 2 1015 169 95 LYS CA C 52.597 0.073 1 1016 169 95 LYS CB C 35.961 0.049 1 1017 169 95 LYS CG C 24.139 0.114 1 1018 169 95 LYS CD C 29.557 0.115 1 1019 169 95 LYS CE C 41.642 0.09 1 1020 169 95 LYS N N 121.527 0.035 1 1021 170 96 PRO HA H 3.425 0.01 1 1022 170 96 PRO HB2 H 1.573 0.006 2 1023 170 96 PRO HB3 H 1.87 0.011 2 1024 170 96 PRO HG2 H 2.179 0.005 2 1025 170 96 PRO HG3 H 2.154 0.004 2 1026 170 96 PRO HD2 H 3.806 0.015 2 1027 170 96 PRO HD3 H 3.882 0.013 2 1028 170 96 PRO C C 176.262 0 1 1029 170 96 PRO CA C 61.368 0.059 1 1030 170 96 PRO CB C 32.772 0.003 1 1031 170 96 PRO CG C 26.434 0.028 1 1032 170 96 PRO CD C 50.661 0.083 1 1033 171 97 LYS H H 8.881 0.005 1 1034 171 97 LYS HA H 4.578 0.01 1 1035 171 97 LYS HB2 H 1.143 0.01 2 1036 171 97 LYS HB3 H 1.904 0.014 2 1037 171 97 LYS HG2 H 1.06 0.008 2 1038 171 97 LYS HG3 H 1.336 0.01 2 1039 171 97 LYS HD2 H 1.852 0.008 2 1040 171 97 LYS HD3 H 1.663 0.005 2 1041 171 97 LYS HE2 H 3.192 0.012 2 1042 171 97 LYS HE3 H 3.063 0.012 2 1043 171 97 LYS C C 175.182 0 1 1044 171 97 LYS CA C 53.654 0.07 1 1045 171 97 LYS CB C 30.897 0.053 1 1046 171 97 LYS CG C 24.704 0.033 1 1047 171 97 LYS CD C 28.147 0.082 1 1048 171 97 LYS CE C 42.403 0.037 1 1049 171 97 LYS N N 125.349 0.038 1 1050 172 98 VAL H H 8.046 0.007 1 1051 172 98 VAL HA H 4.33 0.005 1 1052 172 98 VAL HB H 2.164 0.006 1 1053 172 98 VAL HG1 H 0.881 0.003 2 1054 172 98 VAL HG2 H 0.872 0.007 2 1055 172 98 VAL C C 175.754 0 1 1056 172 98 VAL CA C 61.462 0.025 1 1057 172 98 VAL CB C 32.856 0.032 1 1058 172 98 VAL CG1 C 19.205 0.051 2 1059 172 98 VAL CG2 C 21.826 0.066 2 1060 172 98 VAL N N 124.806 0.035 1 1061 173 99 MET H H 7.874 0.006 1 1062 173 99 MET HA H 3.883 0.013 1 1063 173 99 MET HB2 H 1.424 0.016 2 1064 173 99 MET HB3 H 1.753 0.014 2 1065 173 99 MET HG2 H 2.06 0.007 2 1066 173 99 MET HG3 H 2.13 0.013 2 1067 173 99 MET CA C 58.154 0.082 1 1068 173 99 MET CB C 33.245 0.053 1 1069 173 99 MET CG C 32.027 0.005 1 1070 173 99 MET N N 127.655 0.016 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '2D DQF-COSY' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D CBHD' '2D CBHE' '3D 13C-filtered/13C-edited NOESY' '3D 13C,15N-filtered/15N-edited NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.481 0.006 1 2 2 2 PRO HB2 H 1.953 0.003 2 3 2 2 PRO HB3 H 2.32 0.004 2 4 2 2 PRO HG2 H 2.012 0.005 2 5 2 2 PRO HD2 H 3.573 0.006 2 6 2 2 PRO HD3 H 3.619 0.012 2 7 2 2 PRO C C 177.061 0 1 8 2 2 PRO CA C 63.164 0.051 1 9 2 2 PRO CB C 32.352 0.021 1 10 2 2 PRO CG C 27.107 0.031 1 11 2 2 PRO CD C 49.735 0.093 1 12 3 3 LEU H H 8.579 0.007 1 13 3 3 LEU HA H 4.352 0.007 1 14 3 3 LEU HB2 H 1.607 0.006 2 15 3 3 LEU HB3 H 1.684 0.006 2 16 3 3 LEU HG H 1.632 0.014 1 17 3 3 LEU HD1 H 0.898 0.012 2 18 3 3 LEU HD2 H 0.942 0.016 2 19 3 3 LEU C C 178.048 0 1 20 3 3 LEU CA C 55.509 0.039 1 21 3 3 LEU CB C 42.324 0.016 1 22 3 3 LEU CG C 27.051 0.033 1 23 3 3 LEU CD1 C 23.599 0.015 2 24 3 3 LEU CD2 C 24.808 0.025 2 25 3 3 LEU N N 122.584 0.03 1 26 4 4 GLY H H 8.461 0.01 1 27 4 4 GLY HA2 H 3.979 0.007 2 28 4 4 GLY HA3 H 3.997 0.001 2 29 4 4 GLY C C 174.29 0 1 30 4 4 GLY CA C 45.381 0.051 1 31 4 4 GLY N N 109.899 0.028 1 32 5 5 SER H H 8.225 0.003 1 33 5 5 SER HA H 4.431 0.007 1 34 5 5 SER HB2 H 3.862 0.007 2 35 5 5 SER HB3 H 3.89 0.003 2 36 5 5 SER C C 174.618 0 1 37 5 5 SER CA C 58.393 0.038 1 38 5 5 SER CB C 63.985 0.02 1 39 5 5 SER N N 115.741 0.034 1 40 6 6 LYS H H 8.341 0.007 1 41 6 6 LYS HA H 4.295 0.008 1 42 6 6 LYS HB2 H 1.709 0.009 2 43 6 6 LYS HB3 H 1.777 0.003 2 44 6 6 LYS HG2 H 1.308 0.014 2 45 6 6 LYS HG3 H 1.429 0.007 2 46 6 6 LYS HD2 H 1.656 0.01 2 47 6 6 LYS HD3 H 1.727 0.012 2 48 6 6 LYS HE2 H 2.97 0.003 2 49 6 6 LYS HE3 H 3.01 0.018 2 50 6 6 LYS C C 176.264 0 1 51 6 6 LYS CA C 56.273 0.059 1 52 6 6 LYS CB C 32.913 0.015 1 53 6 6 LYS CG C 25.393 0.012 1 54 6 6 LYS CD C 29.143 0.04 1 55 6 6 LYS CE C 42.177 0.012 1 56 6 6 LYS N N 123.207 0.026 1 57 7 7 ARG H H 8.255 0.008 1 58 7 7 ARG HA H 4.222 0.006 1 59 7 7 ARG HB2 H 1.613 0.009 2 60 7 7 ARG HB3 H 1.632 0.012 2 61 7 7 ARG HG2 H 1.394 0.011 2 62 7 7 ARG HG3 H 1.446 0.006 2 63 7 7 ARG HD2 H 3.075 0.004 2 64 7 7 ARG HD3 H 3.1 0.011 2 65 7 7 ARG HE H 7.201 0.001 1 66 7 7 ARG C C 175.938 0 1 67 7 7 ARG CA C 56.297 0.033 1 68 7 7 ARG CB C 30.939 0.02 1 69 7 7 ARG CG C 26.925 0.016 1 70 7 7 ARG CD C 43.341 0.024 1 71 7 7 ARG N N 122.109 0.032 1 72 7 7 ARG NE N 84.656 0.031 1 73 8 8 PHE H H 8.361 0.002 1 74 8 8 PHE HA H 4.705 0.003 1 75 8 8 PHE HB2 H 3 0.013 2 76 8 8 PHE HB3 H 3.19 0.007 2 77 8 8 PHE HD1 H 7.231 0.015 3 78 8 8 PHE HE1 H 7.284 0.011 3 79 8 8 PHE HZ H 7.353 0.002 1 80 8 8 PHE C C 175.565 0 1 81 8 8 PHE CA C 57.592 0.024 1 82 8 8 PHE CB C 39.879 0.016 1 83 8 8 PHE CD1 C 131.755 0.113 3 84 8 8 PHE CE1 C 131.515 0.068 3 85 8 8 PHE CZ C 131.861 0.043 1 86 8 8 PHE N N 120.995 0.027 1 87 9 9 SER H H 8.19 0.008 1 88 9 9 SER HA H 4.487 0.005 1 89 9 9 SER HB2 H 3.821 0.013 2 90 9 9 SER HB3 H 3.856 0.002 2 91 9 9 SER C C 174.108 0 1 92 9 9 SER CA C 58.184 0.05 1 93 9 9 SER CB C 64.362 0.024 1 94 9 9 SER N N 116.899 0.025 1 95 10 10 SER H H 8.507 0.004 1 96 10 10 SER HA H 4.515 0.011 1 97 10 10 SER HB2 H 3.87 0.012 2 98 10 10 SER HB3 H 3.881 0 2 99 10 10 SER C C 174.241 0 1 100 10 10 SER CA C 58.52 0.035 1 101 10 10 SER CB C 63.86 0.064 1 102 10 10 SER N N 117.791 0.028 1 103 11 11 LEU H H 8.068 0.012 1 104 11 11 LEU HA H 4.412 0.011 1 105 11 11 LEU HB2 H 1.554 0.004 2 106 11 11 LEU HG H 1.666 0.005 1 107 11 11 LEU HD1 H 0.86 0.007 2 108 11 11 LEU HD2 H 0.932 0.007 2 109 11 11 LEU C C 176.977 0 1 110 11 11 LEU CA C 54.967 0.038 1 111 11 11 LEU CB C 43.287 0.026 1 112 11 11 LEU CG C 26.984 0.032 1 113 11 11 LEU CD1 C 23.925 0.025 2 114 11 11 LEU CD2 C 24.994 0.026 2 115 11 11 LEU N N 124.235 0.027 1 116 12 12 SER H H 8.274 0.008 1 117 12 12 SER HA H 4.37 0.006 1 118 12 12 SER HB2 H 3.831 0.007 2 119 12 12 SER HB3 H 3.859 0 2 120 12 12 SER C C 173.259 0 1 121 12 12 SER CA C 58.506 0.054 1 122 12 12 SER CB C 63.762 0.045 1 123 12 12 SER N N 117.541 0.027 1 124 13 13 TYR H H 8.239 0.012 1 125 13 13 TYR HA H 4.488 0.006 1 126 13 13 TYR HB2 H 2.569 0.014 2 127 13 13 TYR HB3 H 2.861 0.012 2 128 13 13 TYR HD1 H 6.659 0.009 3 129 13 13 TYR HE1 H 6.737 0.012 3 130 13 13 TYR C C 175.262 0 1 131 13 13 TYR CA C 58.629 0.072 1 132 13 13 TYR CB C 40.037 0.032 1 133 13 13 TYR CD1 C 132.874 0.015 3 134 13 13 TYR CE1 C 118.031 0.017 3 135 13 13 TYR N N 122.271 0.029 1 136 14 14 LYS H H 6.952 0.007 1 137 14 14 LYS HA H 4.064 0.007 1 138 14 14 LYS HB2 H 1.381 0.007 2 139 14 14 LYS HB3 H 1.535 0.005 2 140 14 14 LYS HG2 H 1.34 0.011 2 141 14 14 LYS HG3 H 1.404 0.003 2 142 14 14 LYS HD2 H 1.58 0.003 2 143 14 14 LYS HD3 H 1.648 0.002 2 144 14 14 LYS HE2 H 2.864 0.01 2 145 14 14 LYS C C 173.183 0 1 146 14 14 LYS CA C 54.765 0.057 1 147 14 14 LYS CB C 36.546 0.048 1 148 14 14 LYS CG C 24.737 0.035 1 149 14 14 LYS CD C 29.418 0.11 1 150 14 14 LYS CE C 42.064 0.019 1 151 14 14 LYS N N 126.832 0.016 1 152 15 15 SER H H 8.399 0.008 1 153 15 15 SER HA H 4.751 0.008 1 154 15 15 SER HB2 H 3.753 0.012 2 155 15 15 SER HB3 H 4.063 0.018 2 156 15 15 SER C C 176.736 0 1 157 15 15 SER CA C 55.719 0.014 1 158 15 15 SER CB C 64.714 0.032 1 159 15 15 SER N N 116.118 0.033 1 160 16 16 ARG H H 9.224 0.01 1 161 16 16 ARG HA H 4.118 0.006 1 162 16 16 ARG HB2 H 1.538 0.007 2 163 16 16 ARG HB3 H 1.79 0.009 2 164 16 16 ARG HG2 H 1.677 0.002 2 165 16 16 ARG HG3 H 1.472 0.006 2 166 16 16 ARG HD2 H 3.054 0.008 2 167 16 16 ARG HD3 H 3.222 0.008 2 168 16 16 ARG HE H 7.433 0.014 1 169 16 16 ARG C C 177.351 0 1 170 16 16 ARG CA C 57.713 0.045 1 171 16 16 ARG CB C 30.164 0.038 1 172 16 16 ARG CG C 27.464 0.059 1 173 16 16 ARG CD C 43.929 0.083 1 174 16 16 ARG N N 126.684 0.041 1 175 16 16 ARG NE N 83.409 0.028 1 176 17 17 GLU H H 7.958 0.008 1 177 17 17 GLU HA H 3.989 0.005 1 178 17 17 GLU HB2 H 1.799 0.006 2 179 17 17 GLU HB3 H 1.993 0.01 2 180 17 17 GLU HG2 H 2.2 0.006 2 181 17 17 GLU HG3 H 2.216 0.011 2 182 17 17 GLU C C 177.754 0 1 183 17 17 GLU CA C 58.027 0.027 1 184 17 17 GLU CB C 29.425 0.032 1 185 17 17 GLU CG C 36.6 0.054 1 186 17 17 GLU N N 116.866 0.031 1 187 18 18 GLU H H 7.298 0.01 1 188 18 18 GLU HA H 4.224 0.007 1 189 18 18 GLU HB2 H 2.059 0.006 2 190 18 18 GLU HB3 H 2.09 0.014 2 191 18 18 GLU HG2 H 2.244 0.012 2 192 18 18 GLU HG3 H 2.268 0.013 2 193 18 18 GLU C C 176.673 0 1 194 18 18 GLU CA C 57.047 0.072 1 195 18 18 GLU CB C 30.748 0.021 1 196 18 18 GLU CG C 36.529 0.031 1 197 18 18 GLU N N 117.327 0.023 1 198 19 19 ASP H H 7.674 0.016 1 199 19 19 ASP HA H 5.005 0.004 1 200 19 19 ASP HB2 H 2.301 0.006 2 201 19 19 ASP HB3 H 2.706 0.01 2 202 19 19 ASP CA C 50.665 0.038 1 203 19 19 ASP CB C 41.29 0.021 1 204 19 19 ASP N N 115.87 0.041 1 205 20 20 PRO HA H 4.684 0.001 1 206 20 20 PRO HB2 H 2.044 0.006 2 207 20 20 PRO HB3 H 2.387 0.011 2 208 20 20 PRO HG2 H 1.933 0.008 2 209 20 20 PRO HG3 H 2.02 0.006 2 210 20 20 PRO HD2 H 3.484 0.016 2 211 20 20 PRO HD3 H 3.853 0.008 2 212 20 20 PRO C C 177.892 0 1 213 20 20 PRO CA C 63.536 0.026 1 214 20 20 PRO CB C 32.317 0.016 1 215 20 20 PRO CG C 26.737 0.03 1 216 20 20 PRO CD C 50.629 0.091 1 217 21 21 THR H H 8.183 0.008 1 218 21 21 THR HA H 4.337 0.007 1 219 21 21 THR HB H 4.355 0.004 1 220 21 21 THR HG2 H 1.178 0.005 1 221 21 21 THR C C 175.342 0 1 222 21 21 THR CA C 62.097 0.033 1 223 21 21 THR CB C 69.258 0.022 1 224 21 21 THR CG2 C 21.552 0.01 1 225 21 21 THR N N 109.842 0.017 1 226 22 22 LEU H H 6.979 0.015 1 227 22 22 LEU HA H 4.196 0.012 1 228 22 22 LEU HB2 H 1.252 0.01 2 229 22 22 LEU HB3 H 1.596 0.007 2 230 22 22 LEU HG H 1.752 0.008 1 231 22 22 LEU HD1 H 0.647 0.003 2 232 22 22 LEU HD2 H 0.59 0.008 2 233 22 22 LEU C C 177.563 0 1 234 22 22 LEU CA C 55.718 0.019 1 235 22 22 LEU CB C 43.602 0.024 1 236 22 22 LEU CG C 26.515 0.072 1 237 22 22 LEU CD1 C 23.794 0.011 2 238 22 22 LEU CD2 C 26.284 0.041 2 239 22 22 LEU N N 123.247 0.021 1 240 23 23 THR H H 8.8 0.005 1 241 23 23 THR HA H 4.533 0.014 1 242 23 23 THR HB H 4.774 0.004 1 243 23 23 THR HG2 H 1.383 0.003 1 244 23 23 THR C C 175.569 0 1 245 23 23 THR CA C 60.095 0.06 1 246 23 23 THR CB C 71.799 0.007 1 247 23 23 THR CG2 C 21.874 0.012 1 248 23 23 THR N N 114.497 0.024 1 249 24 24 GLU H H 8.986 0.013 1 250 24 24 GLU HA H 4.035 0.007 1 251 24 24 GLU HB2 H 2.075 0.012 2 252 24 24 GLU HB3 H 2.136 0.003 2 253 24 24 GLU HG2 H 2.47 0.003 2 254 24 24 GLU HG3 H 2.506 0.008 2 255 24 24 GLU C C 179.709 0 1 256 24 24 GLU CA C 59.32 0.048 1 257 24 24 GLU CB C 28.779 0.026 1 258 24 24 GLU CG C 36.143 0.009 1 259 24 24 GLU N N 119.968 0.026 1 260 25 25 GLU H H 8.83 0.008 1 261 25 25 GLU HA H 4.119 0.01 1 262 25 25 GLU HB2 H 1.966 0.004 2 263 25 25 GLU HB3 H 2.1 0.005 2 264 25 25 GLU HG2 H 2.347 0.008 2 265 25 25 GLU HG3 H 2.414 0.014 2 266 25 25 GLU C C 179.336 0 1 267 25 25 GLU CA C 60.004 0.008 1 268 25 25 GLU CB C 29.199 0.041 1 269 25 25 GLU CG C 36.833 0.017 1 270 25 25 GLU N N 119.764 0.025 1 271 26 26 GLU H H 7.667 0.004 1 272 26 26 GLU HA H 3.928 0.013 1 273 26 26 GLU HB2 H 1.771 0.006 2 274 26 26 GLU HB3 H 2.286 0.007 2 275 26 26 GLU HG2 H 2.133 0.003 2 276 26 26 GLU HG3 H 2.266 0.012 2 277 26 26 GLU C C 178.495 0 1 278 26 26 GLU CA C 59.266 0.026 1 279 26 26 GLU CB C 29.975 0.033 1 280 26 26 GLU CG C 37.555 0.021 1 281 26 26 GLU N N 120.687 0.026 1 282 27 27 ILE H H 8.127 0.008 1 283 27 27 ILE HA H 4.004 0.006 1 284 27 27 ILE HB H 1.745 0.01 1 285 27 27 ILE HG12 H 0.859 0.007 2 286 27 27 ILE HG13 H 1.683 0.006 2 287 27 27 ILE HG2 H 0.735 0.009 1 288 27 27 ILE HD1 H 0.563 0.008 1 289 27 27 ILE C C 179.282 0 1 290 27 27 ILE CA C 64.902 0.033 1 291 27 27 ILE CB C 38.112 0.024 1 292 27 27 ILE CG1 C 29.939 0.086 1 293 27 27 ILE CG2 C 18.469 0.023 1 294 27 27 ILE CD1 C 13.052 0.016 1 295 27 27 ILE N N 118.774 0.03 1 296 28 28 SER H H 8.435 0.012 1 297 28 28 SER HA H 4.446 0.014 1 298 28 28 SER HB2 H 4.073 0.018 2 299 28 28 SER C C 177.12 0 1 300 28 28 SER CA C 62.092 0.05 1 301 28 28 SER CB C 62.849 0.081 1 302 28 28 SER N N 114.883 0.024 1 303 29 29 ALA H H 7.264 0.011 1 304 29 29 ALA HA H 4.507 0.009 1 305 29 29 ALA HB H 1.607 0.006 1 306 29 29 ALA C C 178.156 0 1 307 29 29 ALA CA C 53.386 0.038 1 308 29 29 ALA CB C 18.593 0.023 1 309 29 29 ALA N N 120.842 0.028 1 310 30 30 MET H H 8.285 0.005 1 311 30 30 MET HA H 4.55 0.004 1 312 30 30 MET HB2 H 2.193 0.007 2 313 30 30 MET HB3 H 2.544 0.01 2 314 30 30 MET HG2 H 2.562 0.009 2 315 30 30 MET HG3 H 3.141 0.007 2 316 30 30 MET HE H 1.957 0.008 1 317 30 30 MET C C 175.048 0 1 318 30 30 MET CA C 56.342 0.09 1 319 30 30 MET CB C 32.077 0.068 1 320 30 30 MET CG C 32.136 0.044 1 321 30 30 MET CE C 18.237 0.023 1 322 30 30 MET N N 116.213 0.037 1 323 31 31 PTR C C 174.988 0 . 324 31 31 PTR CA C 57.664 0.021 . 325 31 31 PTR CB C 41.189 0.028 . 326 31 31 PTR CD1 C 121.837 0.021 . 327 31 31 PTR CE1 C 122.711 0.047 . 328 31 31 PTR H H 8.043 0.007 . 329 31 31 PTR HA H 4.872 0.015 . 330 31 31 PTR HB2 H 3.123 0.009 . 331 31 31 PTR HB3 H 3.564 0.022 . 332 31 31 PTR HD1 H 7.505 0.013 . 333 31 31 PTR HE1 H 6.723 0.004 . 334 31 31 PTR N N 120.677 0.03 . 335 32 32 SER H H 9.073 0.007 1 336 32 32 SER HA H 4.462 0.004 1 337 32 32 SER HB2 H 2.393 0.014 2 338 32 32 SER HB3 H 3.419 0.021 2 339 32 32 SER C C 172.966 0 1 340 32 32 SER CA C 59.217 0.028 1 341 32 32 SER CB C 62.621 0.014 1 342 32 32 SER N N 119.116 0.032 1 343 33 33 SER H H 8.693 0.007 1 344 33 33 SER HA H 5.015 0.014 1 345 33 33 SER HB2 H 3.833 0.021 2 346 33 33 SER HB3 H 3.937 0.012 2 347 33 33 SER C C 174.558 0 1 348 33 33 SER CA C 57.23 0.009 1 349 33 33 SER CB C 65.305 0.02 1 350 33 33 SER N N 117.256 0.036 1 351 34 34 VAL H H 8.812 0.017 1 352 34 34 VAL HA H 4.014 0.009 1 353 34 34 VAL HB H 1.999 0.01 1 354 34 34 VAL HG1 H 0.984 0.009 2 355 34 34 VAL HG2 H 0.991 0.007 2 356 34 34 VAL C C 175.401 0 1 357 34 34 VAL CA C 62.606 0.031 1 358 34 34 VAL CB C 32.905 0.027 1 359 34 34 VAL CG1 C 20.687 0.021 2 360 34 34 VAL CG2 C 22.133 0.022 2 361 34 34 VAL N N 121.687 0.036 1 362 35 35 ASN H H 8.952 0.015 1 363 35 35 ASN HA H 4.944 0.012 1 364 35 35 ASN HB2 H 2.648 0.009 2 365 35 35 ASN HB3 H 2.757 0.011 2 366 35 35 ASN HD21 H 6.85 0.007 2 367 35 35 ASN HD22 H 7.527 0.005 2 368 35 35 ASN C C 173.852 0 1 369 35 35 ASN CA C 52.392 0.046 1 370 35 35 ASN CB C 39.493 0.039 1 371 35 35 ASN N N 124.491 0.028 1 372 35 35 ASN ND2 N 112.981 0.067 1 373 36 36 LYS H H 8.552 0.014 1 374 36 36 LYS HA H 4.56 0.011 1 375 36 36 LYS HB2 H 1.667 0.006 2 376 36 36 LYS HB3 H 1.833 0.006 2 377 36 36 LYS HG2 H 1.303 0.014 2 378 36 36 LYS HG3 H 1.433 0.006 2 379 36 36 LYS HD2 H 1.654 0.007 2 380 36 36 LYS HE2 H 2.86 0.017 2 381 36 36 LYS CA C 54.273 0.027 1 382 36 36 LYS CB C 32.681 0.048 1 383 36 36 LYS CG C 25.39 0.04 1 384 36 36 LYS CD C 29.185 0.047 1 385 36 36 LYS CE C 42.158 0.036 1 386 36 36 LYS N N 124.424 0.045 1 387 37 37 PRO HA H 4.422 0.011 1 388 37 37 PRO HB2 H 1.989 0.003 2 389 37 37 PRO HB3 H 2.283 0.01 2 390 37 37 PRO HG2 H 2.007 0.011 2 391 37 37 PRO HG3 H 2.052 0.016 2 392 37 37 PRO HD2 H 3.675 0.019 2 393 37 37 PRO HD3 H 3.738 0.011 2 394 37 37 PRO C C 176.472 0 1 395 37 37 PRO CA C 63.503 0.007 1 396 37 37 PRO CB C 32.155 0.031 1 397 37 37 PRO CG C 27.251 0.021 1 398 37 37 PRO CD C 50.406 0.178 1 399 38 38 GLY H H 8.017 0.004 1 400 38 38 GLY HA2 H 3.72 0.01 2 401 38 38 GLY HA3 H 3.795 0.008 2 402 38 38 GLY CA C 46.138 0.063 1 403 38 38 GLY N N 115.387 0.034 1 stop_ save_