data_18238 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF AN APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL ; _BMRB_accession_number 18238 _BMRB_flat_file_name bmr18238.str _Entry_type original _Submission_date 2012-02-03 _Accession_date 2012-02-03 _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 Wysoczanski Piotr . . 2 Mart Robert J. . 3 Loveridge Joel E. . 4 Williams Christopher . . 5 Whittaker Sarah B.-M. . 6 Crump Matthew P. . 7 Allemann Rudolf K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 943 "13C chemical shifts" 636 "15N chemical shifts" 183 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-14 update BMRB 'update entry citation' 2012-06-01 update author 'update ligand and chemical shifts' 2012-04-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18250 Bcl-XL stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of a Photoswitchable Apoptosis Activating Bak Peptide Bound to Bcl-x(L).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22515821 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wysoczanski Piotr . . 2 Mart Robert J. . 3 Loveridge 'E. Joel' . . 4 Williams Christopher . . 5 Whittaker 'Sara B-M' . . 6 Crump Matthew P. . 7 Allemann Rudolf K. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 134 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7644 _Page_last 7647 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BCL-XL $BCL-XL 'PHOTOSWITCHABLE BAK' $PHOTOSWITCHABLE_BAK 33B $entity_33B 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_BCL-XL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BCL-XL _Molecular_mass 21455.721 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 185 _Mol_residue_sequence ; MSQSNRELVVDFLSYKLSQK GYSWSQFSDVEENRTEAPEG TESEAVKQALREAGDEFELR YRRAFSDLTSQLHITPGTAY QSFEQVVNELFRDGVNWGRI VAFFSFGGALCVESVDKEMQ VLVSRIAAWMATYLNDHLEP WIQENGGWDTFVELYGNNAA AESRKGQERLEHHHHHHLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLN 4 SER 5 ASN 6 ARG 7 GLU 8 LEU 9 VAL 10 VAL 11 ASP 12 PHE 13 LEU 14 SER 15 TYR 16 LYS 17 LEU 18 SER 19 GLN 20 LYS 21 GLY 22 TYR 23 SER 24 TRP 25 SER 26 GLN 27 PHE 28 SER 29 ASP 30 VAL 31 GLU 32 GLU 33 ASN 34 ARG 35 THR 36 GLU 37 ALA 38 PRO 39 GLU 40 GLY 41 THR 42 GLU 43 SER 44 GLU 45 ALA 46 VAL 47 LYS 48 GLN 49 ALA 50 LEU 51 ARG 52 GLU 53 ALA 54 GLY 55 ASP 56 GLU 57 PHE 58 GLU 59 LEU 60 ARG 61 TYR 62 ARG 63 ARG 64 ALA 65 PHE 66 SER 67 ASP 68 LEU 69 THR 70 SER 71 GLN 72 LEU 73 HIS 74 ILE 75 THR 76 PRO 77 GLY 78 THR 79 ALA 80 TYR 81 GLN 82 SER 83 PHE 84 GLU 85 GLN 86 VAL 87 VAL 88 ASN 89 GLU 90 LEU 91 PHE 92 ARG 93 ASP 94 GLY 95 VAL 96 ASN 97 TRP 98 GLY 99 ARG 100 ILE 101 VAL 102 ALA 103 PHE 104 PHE 105 SER 106 PHE 107 GLY 108 GLY 109 ALA 110 LEU 111 CYS 112 VAL 113 GLU 114 SER 115 VAL 116 ASP 117 LYS 118 GLU 119 MET 120 GLN 121 VAL 122 LEU 123 VAL 124 SER 125 ARG 126 ILE 127 ALA 128 ALA 129 TRP 130 MET 131 ALA 132 THR 133 TYR 134 LEU 135 ASN 136 ASP 137 HIS 138 LEU 139 GLU 140 PRO 141 TRP 142 ILE 143 GLN 144 GLU 145 ASN 146 GLY 147 GLY 148 TRP 149 ASP 150 THR 151 PHE 152 VAL 153 GLU 154 LEU 155 TYR 156 GLY 157 ASN 158 ASN 159 ALA 160 ALA 161 ALA 162 GLU 163 SER 164 ARG 165 LYS 166 GLY 167 GLN 168 GLU 169 ARG 170 LEU 171 GLU 172 HIS 173 HIS 174 HIS 175 HIS 176 HIS 177 HIS 178 LEU 179 GLU 180 HIS 181 HIS 182 HIS 183 HIS 184 HIS 185 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 18250 BCL-XL 100.00 185 100.00 100.00 2.48e-133 BMRB 18792 BCL-xL_apo 95.68 181 100.00 100.00 2.19e-127 BMRB 18793 BCL-xL_comp 95.68 180 100.00 100.00 2.14e-127 PDB 1G5J "Complex Of Bcl-Xl With Peptide From Bad" 92.43 175 100.00 100.00 2.28e-122 PDB 1YSG 'Solution Structure Of The Anti-Apoptotic Protein Bcl-Xl In Complex With "sar By Nmr" Ligands' 95.68 181 100.00 100.00 2.19e-127 PDB 1YSI "Solution Structure Of The Anti-apoptotic Protein Bcl-xl In Complex With An Acyl-sulfonamide-based Ligand" 95.68 181 100.00 100.00 2.19e-127 PDB 1YSN "Solution Structure Of The Anti-Apoptotic Protein Bcl-Xl Complexed With An Acyl-Sulfonamide-Based Ligand" 95.68 181 100.00 100.00 2.19e-127 PDB 2LP8 "Solution Structure Of An Apoptosis Activating Photoswitchable Bak Peptide Bound To Bcl-Xl" 100.00 185 100.00 100.00 2.48e-133 PDB 2LPC "Nmr Structure Of Bcl-Xl" 100.00 185 100.00 100.00 2.48e-133 PDB 2M03 "Solution Structure Of Bcl-xl Determined With Selective Isotope Labelling Of I,l,v Sidechains" 95.68 181 100.00 100.00 2.19e-127 PDB 2M04 "Solution Structure Of Bcl-xl In Complex With Puma Bh3 Peptide" 95.68 180 100.00 100.00 2.14e-127 PDB 2O1Y "Solution Structure Of The Anti-Apoptotic Protein Bcl-Xl In Complex With An Acyl-Sulfonamide-Based Ligand" 95.68 181 100.00 100.00 2.19e-127 PDB 2PON "Solution Structure Of The Bcl-XlBECLIN-1 Complex" 84.32 156 100.00 100.00 9.73e-111 PDB 2YXJ "Crystal Structure Of Bcl-Xl In Complex With Abt-737" 95.68 181 100.00 100.00 2.19e-127 PDB 3PL7 "Crystal Structure Of Bcl-xl In Complex With The Baxbh3 Domain" 95.68 181 100.00 100.00 2.19e-127 PDB 3QKD "Crystal Structure Of Bcl-Xl In Complex With A Quinazoline Sulfonamide Inhibitor" 95.68 181 100.00 100.00 2.19e-127 PDB 3SP7 "Crystal Structure Of Bcl-Xl Bound To Bm903" 91.35 172 100.00 100.00 1.15e-120 PDB 3SPF "Crystal Structure Of Bcl-Xl Bound To Bm501" 91.35 171 99.41 99.41 5.34e-118 PDB 3WIZ "Crystal Structure Of Bcl-xl In Complex With Compound 10" 95.68 177 100.00 100.00 3.63e-127 PDB 3ZK6 "Crystal Structure Of Bcl-xl In Complex With Inhibitor (compound 2)" 95.68 181 97.74 97.74 4.27e-124 PDB 3ZLN "Crystal Structure Of Bcl-xl In Complex With Inhibitor (compound 3)." 95.68 181 100.00 100.00 2.19e-127 PDB 3ZLO "Crystal Structure Of Bcl-xl In Complex With Inhibitor (compound 6)" 95.68 181 100.00 100.00 2.19e-127 PDB 4EHR "Crystal Structure Of Bcl-Xl Complex With 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1h-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1h)- Isoquino" 91.35 172 100.00 100.00 1.05e-120 PDB 4PPI "Crystal Structure Of Bcl-xl Hexamer" 91.35 169 100.00 100.00 9.60e-121 PDB 4QVE "Crystal Structure Of Bcl-xl In Complex With Bid Bh3 Domain" 91.35 169 100.00 100.00 9.60e-121 PDB 4QVF "Crystal Structure Of Bcl-xl In Complex With Bim Bh3 Domain" 91.35 169 100.00 100.00 9.60e-121 DBJ BAE87681 "unnamed protein product [Macaca fascicularis]" 52.97 148 96.94 96.94 7.84e-63 stop_ save_ save_PHOTOSWITCHABLE_BAK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PHOTOSWITCHABLE_BAK _Molecular_mass 1911.213 _Mol_thiol_state . _Details . _Residue_count 18 _Mol_residue_sequence XGCVGRALAAFGDCINRX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1001 ACE 2 1002 GLY 3 1003 CYS 4 1004 VAL 5 1005 GLY 6 1006 ARG 7 1007 ALA 8 1008 LEU 9 1009 ALA 10 1010 ALA 11 1011 PHE 12 1012 GLY 13 1013 ASP 14 1014 CYS 15 1015 ILE 16 1016 ASN 17 1017 ARG 18 1018 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2LP8 "Solution Structure Of An Apoptosis Activating Photoswitchable Bak Peptide Bound To Bcl-Xl" 88.89 18 100.00 100.00 3.15e-01 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 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 HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_33B _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}' _BMRB_code 33B _PDB_code 33B _Molecular_mass 525.340 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C19 C19 C . 0 . ? C2 C2 C . 0 . ? C20 C20 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? CL1 CL1 CL . 0 . ? CL2 CL2 CL . 0 . ? H1 H1 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H1A H1A H . 0 . ? H20 H20 H . 0 . ? H20A H20A H . 0 . ? H5 H5 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? HN18 HN18 H . 0 . ? HN3 HN3 H . 0 . ? HO62 HO62 H . 0 . ? HO72 HO72 H . 0 . ? N10 N10 N . 0 . ? N11 N11 N . 0 . ? N18 N18 N . 0 . ? N3 N3 N . 0 . ? O19 O19 O . 0 . ? O2 O2 O . 0 . ? O61 O61 O . 0 . ? O62 O62 O . 0 . ? O63 O63 O . 0 . ? O71 O71 O . 0 . ? O72 O72 O . 0 . ? O73 O73 O . 0 . ? S17 S17 S . 0 . ? S6 S6 S . 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 C1 C2 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C2 N3 ? ? DOUB O2 C2 ? ? SING N3 HN3 ? ? SING C4 N3 ? ? SING C4 C5 ? ? SING C5 H5 ? ? DOUB C6 C4 ? ? SING S6 C6 ? ? SING S6 O62 ? ? DOUB C7 C5 ? ? SING C7 H7 ? ? SING C8 C6 ? ? DOUB C8 C9 ? ? SING C9 C7 ? ? SING N10 C9 ? ? DOUB N10 N11 ? ? SING C12 N11 ? ? SING C12 C13 ? ? SING C13 H13 ? ? DOUB C14 C12 ? ? DOUB C15 C13 ? ? SING C15 H15 ? ? SING C16 C14 ? ? DOUB C16 C17 ? ? SING C17 C15 ? ? SING S17 C16 ? ? SING N18 C17 ? ? SING N18 C19 ? ? DOUB C19 O19 ? ? SING C20 C19 ? ? SING C20 CL2 ? ? SING C20 H20A ? ? DOUB O61 S6 ? ? SING O62 HO62 ? ? DOUB O63 S6 ? ? DOUB O71 S17 ? ? SING O72 S17 ? ? SING O72 HO72 ? ? DOUB O73 S17 ? ? SING H8 C8 ? ? SING CL1 C1 ? ? SING H14 C14 ? ? SING HN18 N18 ? ? SING H20 C20 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $BCL-XL Human 9606 Eukaryota Metazoa Homo sapiens 'BCL2L1, BCL2L, BCLX' $PHOTOSWITCHABLE_BAK Human 9606 Eukaryota Metazoa Homo sapiens BAK1 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 $BCL-XL 'recombinant technology' . . . BL21(DE3) pET19b $PHOTOSWITCHABLE_BAK 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BCL-XL 1 mM '[U-98% 13C; U-98% 15N]' $PHOTOSWITCHABLE_BAK 1.1 mM 'natural abundance' 'SODIUM PHOSPHATE' 5 mM 'natural abundance' 2-MERCAPTOETHANOL 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Sample was argon saturated.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BCL-XL 1 mM '[U-98% 13C; U-98% 15N]' $PHOTOSWITCHABLE_BAK 1.1 mM 'natural abundance' 'SODIUM PHOSPHATE' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Sample was argon saturated.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BCL-XL 1 mM '[U-98% 13C; U-98% 15N]' $PHOTOSWITCHABLE_BAK 1.1 mM 'natural abundance' 'SODIUM PHOSPHATE' 5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution, refinment' refinement 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 refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_13C,_15N_F1,_F2_FILTERED_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_13C,_15N_F1,_F2_FILTERED_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_13C,_15N_F1,_F2_FILTERED_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_13C,_15N_F1,_F2_FILTERED_2D_1H-1H_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_13C,_15N_F2f_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 15N F2f 2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_15N_F1,_F2_FILTERED_2D_1H-1H_TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '15N F1, F2 FILTERED 2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_BCL-XL_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY' '13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY' '13C, 15N F2f 2D 1H-1H NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BCL-XL _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLN HA H 4.375 0.004 1 2 3 3 GLN HB2 H 2.109 0.005 2 3 3 3 GLN HB3 H 2.109 0.005 2 4 3 3 GLN HG2 H 2.290 0.009 2 5 3 3 GLN HG3 H 2.312 0.017 2 6 3 3 GLN HE21 H 7.687 0.006 1 7 3 3 GLN HE22 H 6.859 0.005 1 8 3 3 GLN C C 176.529 0.000 1 9 3 3 GLN CA C 56.755 0.059 1 10 3 3 GLN CB C 29.317 0.051 1 11 3 3 GLN CG C 33.918 0.047 1 12 3 3 GLN NE2 N 112.529 0.020 1 13 4 4 SER H H 8.641 0.018 1 14 4 4 SER HA H 4.446 0.005 1 15 4 4 SER HB2 H 4.042 0.007 2 16 4 4 SER HB3 H 3.906 0.005 2 17 4 4 SER C C 176.098 0.000 1 18 4 4 SER CA C 59.147 0.039 1 19 4 4 SER CB C 63.459 0.048 1 20 4 4 SER N N 116.817 0.064 1 21 5 5 ASN H H 8.589 0.015 1 22 5 5 ASN HA H 4.036 0.004 1 23 5 5 ASN HB2 H 3.116 0.010 2 24 5 5 ASN HB3 H 2.688 0.006 2 25 5 5 ASN HD21 H 7.553 0.012 1 26 5 5 ASN HD22 H 8.042 0.009 1 27 5 5 ASN C C 176.367 0.000 1 28 5 5 ASN CA C 56.222 0.017 1 29 5 5 ASN CB C 38.469 0.015 1 30 5 5 ASN N N 122.817 0.057 1 31 5 5 ASN ND2 N 112.682 0.036 1 32 6 6 ARG H H 8.230 0.013 1 33 6 6 ARG HA H 3.920 0.010 1 34 6 6 ARG HB2 H 2.347 0.012 2 35 6 6 ARG HB3 H 2.351 0.010 2 36 6 6 ARG HG2 H 1.631 0.014 1 37 6 6 ARG HG3 H 1.631 0.014 1 38 6 6 ARG HD2 H 3.184 0.008 1 39 6 6 ARG HD3 H 3.184 0.009 1 40 6 6 ARG C C 177.286 0.000 1 41 6 6 ARG CA C 59.911 0.051 1 42 6 6 ARG CD C 43.253 0.021 1 43 6 6 ARG N N 120.088 0.092 1 44 7 7 GLU H H 7.975 0.012 1 45 7 7 GLU HA H 3.882 0.010 1 46 7 7 GLU HB2 H 2.002 0.001 2 47 7 7 GLU HB3 H 2.100 0.008 2 48 7 7 GLU HG2 H 2.366 0.005 2 49 7 7 GLU HG3 H 2.202 0.005 2 50 7 7 GLU C C 179.300 0.000 1 51 7 7 GLU CA C 59.466 0.049 1 52 7 7 GLU CB C 29.693 0.029 1 53 7 7 GLU CG C 36.979 0.057 1 54 7 7 GLU N N 117.907 0.082 1 55 8 8 LEU H H 7.749 0.014 1 56 8 8 LEU HA H 3.856 0.007 1 57 8 8 LEU HB2 H 1.326 0.008 2 58 8 8 LEU HB3 H 1.800 0.006 2 59 8 8 LEU HG H 1.482 0.005 1 60 8 8 LEU HD1 H 0.147 0.007 2 61 8 8 LEU HD2 H 0.061 0.007 2 62 8 8 LEU C C 178.375 0.000 1 63 8 8 LEU CA C 58.251 0.062 1 64 8 8 LEU CB C 42.104 0.061 1 65 8 8 LEU CG C 26.221 0.076 1 66 8 8 LEU CD1 C 23.747 0.022 2 67 8 8 LEU CD2 C 24.409 0.028 2 68 8 8 LEU N N 119.766 0.074 1 69 9 9 VAL H H 7.716 0.009 1 70 9 9 VAL HA H 3.665 0.004 1 71 9 9 VAL HB H 2.359 0.004 1 72 9 9 VAL HG1 H 1.198 0.006 2 73 9 9 VAL HG2 H 1.065 0.006 2 74 9 9 VAL C C 179.838 0.000 1 75 9 9 VAL CA C 67.818 0.067 1 76 9 9 VAL CB C 32.498 0.046 1 77 9 9 VAL CG1 C 22.842 0.030 2 78 9 9 VAL CG2 C 24.223 0.038 2 79 9 9 VAL N N 117.742 0.055 1 80 10 10 VAL H H 8.426 0.008 1 81 10 10 VAL HA H 2.815 0.008 1 82 10 10 VAL HB H 1.697 0.006 1 83 10 10 VAL HG1 H -0.010 0.005 2 84 10 10 VAL HG2 H 0.781 0.004 2 85 10 10 VAL C C 178.668 0.000 1 86 10 10 VAL CA C 67.110 0.146 1 87 10 10 VAL CB C 31.467 0.077 1 88 10 10 VAL CG1 C 19.833 0.093 2 89 10 10 VAL CG2 C 22.885 0.035 2 90 10 10 VAL N N 117.760 0.038 1 91 11 11 ASP H H 8.192 0.008 1 92 11 11 ASP HA H 4.064 0.006 1 93 11 11 ASP HB2 H 2.562 0.007 2 94 11 11 ASP HB3 H 2.685 0.011 2 95 11 11 ASP C C 177.488 0.000 1 96 11 11 ASP CA C 58.996 0.049 1 97 11 11 ASP CB C 43.390 0.031 1 98 11 11 ASP N N 121.135 0.048 1 99 12 12 PHE H H 8.246 0.009 1 100 12 12 PHE HA H 3.963 0.011 1 101 12 12 PHE HB2 H 3.526 0.008 2 102 12 12 PHE HB3 H 3.115 0.009 2 103 12 12 PHE C C 178.008 0.000 1 104 12 12 PHE CA C 63.432 0.069 1 105 12 12 PHE CB C 40.081 0.055 1 106 12 12 PHE N N 120.222 0.061 1 107 13 13 LEU H H 8.918 0.007 1 108 13 13 LEU HA H 3.977 0.006 1 109 13 13 LEU HB2 H 1.534 0.019 2 110 13 13 LEU HB3 H 1.778 0.010 2 111 13 13 LEU HG H 2.245 0.006 1 112 13 13 LEU HD1 H 0.948 0.011 2 113 13 13 LEU HD2 H 0.946 0.011 2 114 13 13 LEU C C 179.511 0.000 1 115 13 13 LEU CA C 58.421 0.064 1 116 13 13 LEU CB C 41.726 0.058 1 117 13 13 LEU CG C 26.953 0.024 1 118 13 13 LEU CD1 C 25.617 0.039 1 119 13 13 LEU CD2 C 25.620 0.034 1 120 13 13 LEU N N 116.847 0.067 1 121 14 14 SER H H 8.559 0.015 1 122 14 14 SER HA H 4.272 0.006 1 123 14 14 SER HB2 H 3.849 0.002 2 124 14 14 SER HB3 H 3.985 0.005 2 125 14 14 SER C C 177.166 0.000 1 126 14 14 SER CA C 62.926 0.065 1 127 14 14 SER CB C 62.677 0.038 1 128 14 14 SER N N 114.271 0.057 1 129 15 15 TYR H H 8.305 0.014 1 130 15 15 TYR HA H 4.389 0.005 1 131 15 15 TYR HB2 H 3.066 0.003 1 132 15 15 TYR HB3 H 3.066 0.003 1 133 15 15 TYR C C 178.269 0.000 1 134 15 15 TYR CA C 60.215 0.069 1 135 15 15 TYR CB C 38.151 0.113 1 136 15 15 TYR N N 125.292 0.067 1 137 16 16 LYS H H 8.264 0.013 1 138 16 16 LYS HA H 3.804 0.007 1 139 16 16 LYS HB2 H 1.620 0.007 2 140 16 16 LYS HB3 H 1.792 0.004 2 141 16 16 LYS HG2 H 1.263 0.011 1 142 16 16 LYS HG3 H 1.262 0.011 1 143 16 16 LYS HD2 H 1.511 0.010 2 144 16 16 LYS HD3 H 1.259 0.005 2 145 16 16 LYS HE2 H 2.612 0.005 2 146 16 16 LYS HE3 H 2.947 0.004 2 147 16 16 LYS C C 180.415 0.000 1 148 16 16 LYS CA C 57.438 0.066 1 149 16 16 LYS CB C 30.037 0.030 1 150 16 16 LYS CG C 24.258 0.024 1 151 16 16 LYS CD C 26.677 0.031 1 152 16 16 LYS CE C 41.621 0.029 1 153 16 16 LYS N N 120.173 0.050 1 154 17 17 LEU H H 8.693 0.010 1 155 17 17 LEU HA H 4.058 0.008 1 156 17 17 LEU HB2 H 2.150 0.006 2 157 17 17 LEU HB3 H 1.512 0.008 2 158 17 17 LEU HG H 1.858 0.006 1 159 17 17 LEU HD1 H 0.981 0.008 2 160 17 17 LEU HD2 H 0.789 0.007 2 161 17 17 LEU C C 177.105 0.000 1 162 17 17 LEU CA C 58.793 0.068 1 163 17 17 LEU CB C 41.425 0.062 1 164 17 17 LEU CG C 27.984 0.080 1 165 17 17 LEU CD1 C 26.501 0.032 2 166 17 17 LEU CD2 C 24.272 0.027 2 167 17 17 LEU N N 118.800 0.051 1 168 18 18 SER H H 8.437 0.006 1 169 18 18 SER HA H 4.706 0.006 1 170 18 18 SER HB2 H 4.101 0.004 2 171 18 18 SER HB3 H 4.219 0.004 2 172 18 18 SER C C 178.503 0.000 1 173 18 18 SER CA C 61.704 0.049 1 174 18 18 SER CB C 62.859 0.051 1 175 18 18 SER N N 117.762 0.068 1 176 19 19 GLN H H 7.652 0.008 1 177 19 19 GLN HA H 4.018 0.008 1 178 19 19 GLN HB2 H 1.921 0.004 2 179 19 19 GLN HB3 H 2.130 0.011 2 180 19 19 GLN HG2 H 2.099 0.008 2 181 19 19 GLN HG3 H 2.009 0.007 2 182 19 19 GLN HE21 H 7.448 0.013 1 183 19 19 GLN HE22 H 6.762 0.006 1 184 19 19 GLN C C 177.172 0.000 1 185 19 19 GLN CA C 58.499 0.063 1 186 19 19 GLN CB C 28.990 0.029 1 187 19 19 GLN CG C 34.486 0.017 1 188 19 19 GLN CD C 179.555 0.025 1 189 19 19 GLN N N 122.817 0.056 1 190 19 19 GLN NE2 N 114.589 0.134 1 191 20 20 LYS H H 7.266 0.006 1 192 20 20 LYS HA H 4.425 0.005 1 193 20 20 LYS HB2 H 2.068 0.006 2 194 20 20 LYS HB3 H 1.705 0.008 2 195 20 20 LYS HG2 H 1.572 0.016 2 196 20 20 LYS HG3 H 1.520 0.010 2 197 20 20 LYS HD2 H 1.680 0.005 1 198 20 20 LYS HD3 H 1.680 0.006 1 199 20 20 LYS HE2 H 3.013 0.004 1 200 20 20 LYS HE3 H 3.013 0.004 1 201 20 20 LYS C C 175.539 0.000 1 202 20 20 LYS CA C 54.153 0.162 1 203 20 20 LYS CB C 32.916 0.035 1 204 20 20 LYS CG C 25.209 0.037 1 205 20 20 LYS CD C 28.311 0.114 1 206 20 20 LYS CE C 42.385 0.084 1 207 20 20 LYS N N 116.692 0.029 1 208 21 21 GLY H H 7.589 0.006 1 209 21 21 GLY HA2 H 3.974 0.004 2 210 21 21 GLY HA3 H 3.673 0.002 2 211 21 21 GLY C C 174.021 0.000 1 212 21 21 GLY CA C 45.456 0.076 1 213 21 21 GLY N N 105.457 0.032 1 214 22 22 TYR H H 7.842 0.004 1 215 22 22 TYR HA H 5.116 0.007 1 216 22 22 TYR HB2 H 2.813 0.009 2 217 22 22 TYR HB3 H 3.282 0.008 2 218 22 22 TYR C C 175.042 0.000 1 219 22 22 TYR CA C 55.437 0.043 1 220 22 22 TYR CB C 41.219 0.065 1 221 22 22 TYR N N 119.668 0.050 1 222 23 23 SER H H 8.634 0.007 1 223 23 23 SER HA H 4.941 0.004 1 224 23 23 SER HB2 H 3.847 0.008 2 225 23 23 SER HB3 H 3.826 0.005 2 226 23 23 SER C C 174.557 0.000 1 227 23 23 SER CA C 56.706 0.057 1 228 23 23 SER CB C 65.093 0.070 1 229 23 23 SER N N 115.031 0.028 1 230 24 24 TRP H H 9.091 0.008 1 231 24 24 TRP HA H 4.297 0.011 1 232 24 24 TRP HB2 H 3.509 0.007 2 233 24 24 TRP HB3 H 3.208 0.007 2 234 24 24 TRP HE1 H 10.103 0.008 1 235 24 24 TRP C C 176.997 0.000 1 236 24 24 TRP CA C 60.593 0.049 1 237 24 24 TRP CB C 30.889 0.041 1 238 24 24 TRP N N 127.808 0.076 1 239 24 24 TRP NE1 N 128.946 0.063 1 240 25 25 SER H H 8.301 0.006 1 241 25 25 SER HA H 4.079 0.006 1 242 25 25 SER HB2 H 3.896 0.009 1 243 25 25 SER HB3 H 3.896 0.009 1 244 25 25 SER C C 175.305 0.000 1 245 25 25 SER CA C 60.439 0.072 1 246 25 25 SER CB C 62.973 0.042 1 247 25 25 SER N N 111.115 0.052 1 248 26 26 GLN H H 7.478 0.004 1 249 26 26 GLN HA H 3.857 0.009 1 250 26 26 GLN HB2 H 1.399 0.005 2 251 26 26 GLN HB3 H 1.228 0.007 2 252 26 26 GLN HG2 H 1.836 0.005 2 253 26 26 GLN HG3 H 1.938 0.007 2 254 26 26 GLN HE21 H 6.838 0.008 1 255 26 26 GLN HE22 H 7.346 0.006 1 256 26 26 GLN C C 176.318 0.000 1 257 26 26 GLN CA C 57.258 0.068 1 258 26 26 GLN CB C 28.738 0.106 1 259 26 26 GLN CG C 34.427 0.084 1 260 26 26 GLN CD C 180.230 0.016 1 261 26 26 GLN N N 119.253 0.058 1 262 26 26 GLN NE2 N 111.069 0.218 1 263 27 27 PHE H H 7.221 0.014 1 264 27 27 PHE HA H 4.603 0.006 1 265 27 27 PHE HB2 H 3.083 0.009 2 266 27 27 PHE HB3 H 2.075 0.011 2 267 27 27 PHE C C 174.852 0.000 1 268 27 27 PHE CA C 56.468 0.035 1 269 27 27 PHE CB C 40.305 0.057 1 270 27 27 PHE N N 115.735 0.050 1 271 28 28 SER H H 7.161 0.011 1 272 28 28 SER HA H 4.088 0.007 1 273 28 28 SER HB2 H 2.993 0.006 2 274 28 28 SER HB3 H 3.062 0.008 2 275 28 28 SER C C 173.632 0.000 1 276 28 28 SER CA C 57.445 0.073 1 277 28 28 SER CB C 63.955 0.069 1 278 28 28 SER N N 113.528 0.078 1 279 29 29 ASP H H 8.356 0.004 1 280 29 29 ASP HA H 4.590 0.007 1 281 29 29 ASP HB2 H 2.658 0.006 1 282 29 29 ASP HB3 H 2.658 0.006 1 283 29 29 ASP C C 176.298 0.000 1 284 29 29 ASP CA C 54.109 0.070 1 285 29 29 ASP CB C 41.254 0.076 1 286 29 29 ASP N N 122.859 0.049 1 287 30 30 VAL H H 7.967 0.006 1 288 30 30 VAL HA H 4.093 0.005 1 289 30 30 VAL HB H 2.067 0.005 1 290 30 30 VAL HG1 H 0.898 0.009 2 291 30 30 VAL HG2 H 0.905 0.008 2 292 30 30 VAL C C 176.189 0.000 1 293 30 30 VAL CA C 62.422 0.091 1 294 30 30 VAL CB C 33.194 0.076 1 295 30 30 VAL CG1 C 20.577 0.045 2 296 30 30 VAL CG2 C 21.378 0.045 2 297 30 30 VAL N N 119.305 0.055 1 298 31 31 GLU H H 8.548 0.007 1 299 31 31 GLU HA H 4.295 0.006 1 300 31 31 GLU HB2 H 1.929 0.013 2 301 31 31 GLU HB3 H 2.038 0.001 2 302 31 31 GLU HG2 H 2.265 0.006 2 303 31 31 GLU HG3 H 2.265 0.006 2 304 31 31 GLU C C 176.499 0.000 1 305 31 31 GLU CA C 56.578 0.042 1 306 31 31 GLU CB C 30.343 0.065 1 307 31 31 GLU CG C 36.491 0.018 1 308 31 31 GLU N N 124.780 0.039 1 309 32 32 GLU H H 8.457 0.005 1 310 32 32 GLU HA H 4.233 0.006 1 311 32 32 GLU HB2 H 1.921 0.005 2 312 32 32 GLU HB3 H 2.044 0.010 2 313 32 32 GLU HG2 H 2.257 0.009 1 314 32 32 GLU HG3 H 2.256 0.009 1 315 32 32 GLU C C 176.164 0.000 1 316 32 32 GLU CA C 56.665 0.055 1 317 32 32 GLU CB C 30.498 0.073 1 318 32 32 GLU CG C 36.345 0.071 1 319 32 32 GLU N N 122.420 0.028 1 320 33 33 ASN H H 8.529 0.005 1 321 33 33 ASN HA H 4.689 0.017 1 322 33 33 ASN HB2 H 2.728 0.011 2 323 33 33 ASN HB3 H 2.826 0.010 2 324 33 33 ASN HD21 H 7.601 0.006 1 325 33 33 ASN HD22 H 6.928 0.004 1 326 33 33 ASN C C 174.996 0.000 1 327 33 33 ASN CA C 53.396 0.105 1 328 33 33 ASN CB C 38.999 0.080 1 329 33 33 ASN CG C 177.068 0.033 1 330 33 33 ASN N N 119.783 0.045 1 331 33 33 ASN ND2 N 112.812 0.205 1 332 34 34 ARG H H 8.365 0.004 1 333 34 34 ARG HA H 4.425 0.005 1 334 34 34 ARG HB2 H 1.890 0.006 2 335 34 34 ARG HB3 H 1.767 0.010 2 336 34 34 ARG HG2 H 1.614 0.007 2 337 34 34 ARG HG3 H 1.613 0.007 2 338 34 34 ARG HD2 H 3.190 0.007 1 339 34 34 ARG HD3 H 3.190 0.007 1 340 34 34 ARG C C 176.461 0.000 1 341 34 34 ARG CA C 56.149 0.030 1 342 34 34 ARG CB C 30.959 0.038 1 343 34 34 ARG CG C 27.326 0.066 1 344 34 34 ARG CD C 43.407 0.060 1 345 34 34 ARG N N 122.217 0.066 1 346 35 35 THR H H 8.300 0.004 1 347 35 35 THR HA H 4.328 0.005 1 348 35 35 THR HB H 4.217 0.004 1 349 35 35 THR HG2 H 1.199 0.004 1 350 35 35 THR C C 174.409 0.000 1 351 35 35 THR CA C 62.108 0.073 1 352 35 35 THR CB C 69.854 0.116 1 353 35 35 THR CG2 C 21.891 0.165 1 354 35 35 THR N N 115.986 0.041 1 355 36 36 GLU H H 8.423 0.004 1 356 36 36 GLU HA H 4.311 0.008 1 357 36 36 GLU HB2 H 2.059 0.002 2 358 36 36 GLU HB3 H 1.916 0.002 2 359 36 36 GLU HG2 H 2.259 0.003 1 360 36 36 GLU HG3 H 2.259 0.003 1 361 36 36 GLU C C 175.637 0.000 1 362 36 36 GLU CA C 56.354 0.026 1 363 36 36 GLU CB C 30.431 0.033 1 364 36 36 GLU CG C 36.284 0.054 1 365 36 36 GLU N N 123.177 0.073 1 366 37 37 ALA H H 8.321 0.004 1 367 37 37 ALA HA H 4.611 0.004 1 368 37 37 ALA HB H 1.351 0.003 1 369 37 37 ALA CA C 50.603 0.088 1 370 37 37 ALA CB C 18.656 0.062 1 371 37 37 ALA N N 126.240 0.050 1 372 38 38 PRO HA H 4.427 0.008 1 373 38 38 PRO HB2 H 2.293 0.008 2 374 38 38 PRO HB3 H 1.936 0.004 2 375 38 38 PRO HG2 H 2.017 0.007 2 376 38 38 PRO HG3 H 2.029 0.011 2 377 38 38 PRO HD2 H 3.662 0.003 2 378 38 38 PRO HD3 H 3.773 0.005 2 379 38 38 PRO C C 177.061 0.000 1 380 38 38 PRO CA C 63.229 0.137 1 381 38 38 PRO CB C 32.216 0.055 1 382 38 38 PRO CG C 27.590 0.086 1 383 38 38 PRO CD C 50.676 0.091 1 384 39 39 GLU H H 8.648 0.007 1 385 39 39 GLU HA H 4.298 0.004 1 386 39 39 GLU HB2 H 2.074 0.002 2 387 39 39 GLU HB3 H 1.986 0.002 2 388 39 39 GLU HG2 H 2.305 0.004 1 389 39 39 GLU HG3 H 2.305 0.004 1 390 39 39 GLU C C 177.118 0.000 1 391 39 39 GLU CA C 56.993 0.085 1 392 39 39 GLU CB C 30.524 0.041 1 393 39 39 GLU CG C 36.481 0.046 1 394 39 39 GLU N N 121.250 0.020 1 395 40 40 GLY H H 8.533 0.007 1 396 40 40 GLY HA2 H 4.089 0.007 1 397 40 40 GLY HA3 H 4.089 0.007 1 398 40 40 GLY C C 174.654 0.000 1 399 40 40 GLY CA C 45.645 0.094 1 400 40 40 GLY N N 110.347 0.059 1 401 41 41 THR H H 8.229 0.004 1 402 41 41 THR HA H 4.388 0.006 1 403 41 41 THR HB H 4.315 0.008 1 404 41 41 THR HG2 H 1.202 0.007 1 405 41 41 THR C C 175.573 0.000 1 406 41 41 THR CA C 62.426 0.104 1 407 41 41 THR CB C 70.005 0.127 1 408 41 41 THR CG2 C 21.878 0.079 1 409 41 41 THR N N 113.025 0.052 1 410 42 42 GLU H H 8.887 0.007 1 411 42 42 GLU HA H 4.335 0.004 1 412 42 42 GLU HB2 H 2.005 0.002 2 413 42 42 GLU HB3 H 2.102 0.007 2 414 42 42 GLU HG2 H 2.323 0.008 2 415 42 42 GLU HG3 H 2.322 0.008 2 416 42 42 GLU C C 177.283 0.000 1 417 42 42 GLU CA C 57.760 0.076 1 418 42 42 GLU CB C 29.844 0.113 1 419 42 42 GLU CG C 36.485 0.056 1 420 42 42 GLU N N 123.335 0.133 1 421 43 43 SER H H 8.468 0.007 1 422 43 43 SER HA H 4.417 0.003 1 423 43 43 SER HB2 H 3.925 0.011 2 424 43 43 SER HB3 H 3.882 0.009 2 425 43 43 SER C C 175.798 0.000 1 426 43 43 SER CA C 59.056 0.059 1 427 43 43 SER CB C 63.783 0.034 1 428 43 43 SER N N 115.443 0.053 1 429 44 44 GLU H H 8.282 0.009 1 430 44 44 GLU HA H 3.992 0.008 1 431 44 44 GLU HB2 H 2.054 0.004 1 432 44 44 GLU HB3 H 2.055 0.006 1 433 44 44 GLU HG2 H 2.319 0.006 1 434 44 44 GLU HG3 H 2.319 0.006 1 435 44 44 GLU C C 177.925 0.000 1 436 44 44 GLU CA C 59.108 0.049 1 437 44 44 GLU CB C 29.565 0.012 1 438 44 44 GLU CG C 36.202 0.040 1 439 44 44 GLU N N 123.106 0.073 1 440 45 45 ALA H H 8.233 0.005 1 441 45 45 ALA HA H 4.147 0.005 1 442 45 45 ALA HB H 1.489 0.009 1 443 45 45 ALA C C 180.635 0.000 1 444 45 45 ALA CA C 55.241 0.045 1 445 45 45 ALA CB C 18.716 0.047 1 446 45 45 ALA N N 120.850 0.079 1 447 46 46 VAL H H 7.548 0.007 1 448 46 46 VAL HA H 3.503 0.006 1 449 46 46 VAL HB H 1.926 0.007 1 450 46 46 VAL HG1 H 1.018 0.006 2 451 46 46 VAL HG2 H 0.486 0.005 2 452 46 46 VAL C C 176.771 0.000 1 453 46 46 VAL CA C 66.229 0.111 1 454 46 46 VAL CB C 31.865 0.084 1 455 46 46 VAL CG1 C 22.921 0.031 2 456 46 46 VAL CG2 C 22.393 0.080 2 457 46 46 VAL N N 118.913 0.035 1 458 47 47 LYS H H 7.456 0.007 1 459 47 47 LYS HA H 3.737 0.009 1 460 47 47 LYS HB2 H 1.866 0.011 2 461 47 47 LYS HB3 H 1.622 0.007 2 462 47 47 LYS HG2 H 1.312 0.009 2 463 47 47 LYS HG3 H 1.145 0.014 2 464 47 47 LYS HD2 H 1.423 0.005 2 465 47 47 LYS HD3 H 1.564 0.005 2 466 47 47 LYS HE2 H 2.713 0.007 2 467 47 47 LYS HE3 H 2.535 0.005 2 468 47 47 LYS C C 178.951 0.000 1 469 47 47 LYS CA C 59.828 0.044 1 470 47 47 LYS CB C 32.573 0.031 1 471 47 47 LYS CG C 26.791 0.050 1 472 47 47 LYS CD C 30.454 0.028 1 473 47 47 LYS CE C 42.304 0.028 1 474 47 47 LYS N N 117.935 0.040 1 475 48 48 GLN H H 8.179 0.009 1 476 48 48 GLN HA H 3.717 0.005 1 477 48 48 GLN HB2 H 2.001 0.012 2 478 48 48 GLN HB3 H 2.090 0.007 2 479 48 48 GLN HG2 H 2.387 0.004 2 480 48 48 GLN HG3 H 2.387 0.005 2 481 48 48 GLN HE21 H 7.881 0.007 1 482 48 48 GLN HE22 H 6.676 0.007 1 483 48 48 GLN C C 177.590 0.000 1 484 48 48 GLN CA C 59.075 0.078 1 485 48 48 GLN CB C 28.165 0.097 1 486 48 48 GLN CG C 33.317 0.087 1 487 48 48 GLN CD C 179.751 0.016 1 488 48 48 GLN N N 116.287 0.069 1 489 48 48 GLN NE2 N 112.304 0.181 1 490 49 49 ALA H H 7.814 0.007 1 491 49 49 ALA HA H 4.267 0.010 1 492 49 49 ALA HB H 1.451 0.008 1 493 49 49 ALA C C 179.633 0.000 1 494 49 49 ALA CA C 55.095 0.055 1 495 49 49 ALA CB C 18.769 0.067 1 496 49 49 ALA N N 120.449 0.040 1 497 50 50 LEU H H 8.484 0.010 1 498 50 50 LEU HA H 4.148 0.008 1 499 50 50 LEU HB2 H 1.453 0.007 2 500 50 50 LEU HB3 H 1.451 0.006 2 501 50 50 LEU HG H 1.190 0.003 1 502 50 50 LEU HD1 H 0.066 0.005 2 503 50 50 LEU HD2 H -0.426 0.005 2 504 50 50 LEU C C 179.311 0.000 1 505 50 50 LEU CA C 58.647 0.078 1 506 50 50 LEU CB C 42.388 0.069 1 507 50 50 LEU CG C 26.825 0.093 1 508 50 50 LEU CD1 C 23.574 0.069 2 509 50 50 LEU CD2 C 23.169 0.082 2 510 50 50 LEU N N 120.427 0.065 1 511 51 51 ARG H H 8.254 0.008 1 512 51 51 ARG HA H 3.819 0.007 1 513 51 51 ARG HB2 H 1.104 0.007 2 514 51 51 ARG HB3 H 1.705 0.010 2 515 51 51 ARG HG2 H 0.649 0.005 2 516 51 51 ARG HG3 H 1.979 0.007 2 517 51 51 ARG HD2 H 1.979 0.004 2 518 51 51 ARG HD3 H 2.211 0.007 2 519 51 51 ARG C C 178.533 0.000 1 520 51 51 ARG CA C 61.065 0.066 1 521 51 51 ARG CB C 30.927 0.032 1 522 51 51 ARG CG C 27.312 0.037 1 523 51 51 ARG CD C 44.362 0.025 1 524 51 51 ARG N N 118.902 0.066 1 525 52 52 GLU H H 8.004 0.007 1 526 52 52 GLU HA H 4.174 0.006 1 527 52 52 GLU HB2 H 2.173 0.011 2 528 52 52 GLU HB3 H 2.293 0.001 2 529 52 52 GLU HG2 H 2.603 0.004 2 530 52 52 GLU HG3 H 2.392 0.004 2 531 52 52 GLU C C 180.043 0.000 1 532 52 52 GLU CA C 59.602 0.060 1 533 52 52 GLU CB C 29.710 0.019 1 534 52 52 GLU CG C 36.973 0.044 1 535 52 52 GLU N N 116.705 0.068 1 536 53 53 ALA H H 8.902 0.010 1 537 53 53 ALA HA H 4.498 0.012 1 538 53 53 ALA HB H 1.680 0.005 1 539 53 53 ALA C C 181.211 0.000 1 540 53 53 ALA CA C 55.332 0.053 1 541 53 53 ALA CB C 19.172 0.044 1 542 53 53 ALA N N 123.844 0.071 1 543 54 54 GLY H H 9.226 0.009 1 544 54 54 GLY HA2 H 4.046 0.008 2 545 54 54 GLY HA3 H 4.072 0.015 2 546 54 54 GLY C C 176.292 0.000 1 547 54 54 GLY CA C 47.128 0.093 1 548 54 54 GLY N N 107.440 0.083 1 549 55 55 ASP H H 8.673 0.009 1 550 55 55 ASP HA H 4.554 0.004 1 551 55 55 ASP HB2 H 2.736 0.006 2 552 55 55 ASP HB3 H 3.097 0.004 2 553 55 55 ASP C C 179.131 0.000 1 554 55 55 ASP CA C 57.971 0.065 1 555 55 55 ASP CB C 39.803 0.043 1 556 55 55 ASP N N 124.089 0.038 1 557 56 56 GLU H H 8.282 0.009 1 558 56 56 GLU HA H 4.173 0.004 1 559 56 56 GLU HB2 H 2.325 0.006 1 560 56 56 GLU HB3 H 2.324 0.006 1 561 56 56 GLU HG2 H 2.454 0.003 2 562 56 56 GLU HG3 H 2.322 0.007 2 563 56 56 GLU C C 178.660 0.000 1 564 56 56 GLU CA C 59.685 0.047 1 565 56 56 GLU CB C 29.569 0.009 1 566 56 56 GLU CG C 36.336 0.059 1 567 56 56 GLU N N 121.669 0.049 1 568 57 57 PHE H H 8.700 0.012 1 569 57 57 PHE HA H 4.058 0.002 1 570 57 57 PHE HB2 H 3.282 0.012 2 571 57 57 PHE HB3 H 3.705 0.007 2 572 57 57 PHE C C 176.939 0.000 1 573 57 57 PHE CA C 62.544 0.072 1 574 57 57 PHE CB C 40.424 0.020 1 575 57 57 PHE N N 122.187 0.055 1 576 58 58 GLU H H 8.695 0.007 1 577 58 58 GLU HA H 3.790 0.003 1 578 58 58 GLU HB2 H 2.234 0.003 2 579 58 58 GLU HB3 H 2.284 0.005 2 580 58 58 GLU HG2 H 2.291 0.008 2 581 58 58 GLU HG3 H 2.561 0.003 2 582 58 58 GLU C C 177.688 0.000 1 583 58 58 GLU CA C 59.740 0.077 1 584 58 58 GLU CB C 30.006 0.015 1 585 58 58 GLU CG C 37.300 0.042 1 586 58 58 GLU N N 118.258 0.034 1 587 59 59 LEU H H 7.941 0.007 1 588 59 59 LEU HA H 4.035 0.004 1 589 59 59 LEU HB2 H 1.769 0.006 1 590 59 59 LEU HB3 H 1.769 0.006 1 591 59 59 LEU HG H 1.626 0.004 1 592 59 59 LEU HD1 H 0.897 0.007 2 593 59 59 LEU HD2 H 0.912 0.006 2 594 59 59 LEU C C 179.379 0.000 1 595 59 59 LEU CA C 58.034 0.081 1 596 59 59 LEU CB C 42.266 0.072 1 597 59 59 LEU CG C 27.221 0.026 1 598 59 59 LEU CD1 C 24.948 0.204 2 599 59 59 LEU CD2 C 24.491 0.157 2 600 59 59 LEU N N 118.684 0.033 1 601 60 60 ARG H H 7.587 0.008 1 602 60 60 ARG HA H 3.774 0.009 1 603 60 60 ARG HG2 H 1.245 0.002 1 604 60 60 ARG HG3 H 1.245 0.002 1 605 60 60 ARG HD2 H 2.827 0.001 2 606 60 60 ARG HD3 H 2.891 0.004 2 607 60 60 ARG CA C 58.716 0.068 1 608 60 60 ARG CB C 30.428 0.000 1 609 60 60 ARG CD C 44.004 0.023 1 610 60 60 ARG N N 117.228 0.116 1 611 64 64 ALA H H 8.076 0.005 1 612 64 64 ALA HA H 4.379 0.011 1 613 64 64 ALA HB H 1.495 0.004 1 614 64 64 ALA CA C 53.756 0.067 1 615 64 64 ALA CB C 19.538 0.050 1 616 64 64 ALA N N 121.699 0.066 1 617 65 65 PHE H H 8.191 0.008 1 618 65 65 PHE HB2 H 3.345 0.004 2 619 65 65 PHE HB3 H 3.226 0.000 2 620 65 65 PHE C C 176.282 0.000 1 621 65 65 PHE CB C 39.029 0.020 1 622 65 65 PHE N N 115.362 0.078 1 623 66 66 SER H H 7.835 0.011 1 624 66 66 SER HA H 4.331 0.003 1 625 66 66 SER HB2 H 3.971 0.000 2 626 66 66 SER HB3 H 3.966 0.004 2 627 66 66 SER C C 175.456 0.000 1 628 66 66 SER CA C 60.574 0.064 1 629 66 66 SER CB C 63.361 0.087 1 630 66 66 SER N N 115.192 0.044 1 631 67 67 ASP H H 8.483 0.012 1 632 67 67 ASP HA H 4.658 0.013 1 633 67 67 ASP HB2 H 2.668 0.007 2 634 67 67 ASP HB3 H 2.946 0.003 2 635 67 67 ASP C C 177.566 0.000 1 636 67 67 ASP CA C 55.296 0.076 1 637 67 67 ASP CB C 40.578 0.058 1 638 67 67 ASP N N 124.040 0.064 1 639 68 68 LEU H H 9.025 0.010 1 640 68 68 LEU HA H 4.033 0.007 1 641 68 68 LEU HB2 H 1.408 0.004 2 642 68 68 LEU HB3 H 1.935 0.009 2 643 68 68 LEU HG H 1.947 0.023 1 644 68 68 LEU HD1 H 0.913 0.008 2 645 68 68 LEU HD2 H 0.935 0.008 2 646 68 68 LEU C C 179.266 0.000 1 647 68 68 LEU CA C 58.413 0.072 1 648 68 68 LEU CB C 43.054 0.040 1 649 68 68 LEU CG C 26.962 0.020 1 650 68 68 LEU CD1 C 26.135 0.033 2 651 68 68 LEU CD2 C 23.859 0.036 2 652 68 68 LEU N N 122.447 0.067 1 653 69 69 THR H H 9.007 0.016 1 654 69 69 THR HA H 3.824 0.011 1 655 69 69 THR HB H 4.164 0.005 1 656 69 69 THR HG2 H 1.121 0.011 1 657 69 69 THR C C 178.068 0.000 1 658 69 69 THR CA C 66.646 0.077 1 659 69 69 THR CB C 68.124 0.087 1 660 69 69 THR CG2 C 22.195 0.034 1 661 69 69 THR N N 110.572 0.067 1 662 70 70 SER H H 7.771 0.011 1 663 70 70 SER HA H 4.345 0.007 1 664 70 70 SER HB2 H 3.939 0.007 1 665 70 70 SER HB3 H 3.939 0.007 1 666 70 70 SER C C 178.468 0.000 1 667 70 70 SER CA C 61.140 0.134 1 668 70 70 SER CB C 62.779 0.061 1 669 70 70 SER N N 117.644 0.068 1 670 71 71 GLN H H 7.937 0.008 1 671 71 71 GLN HA H 4.030 0.006 1 672 71 71 GLN HB2 H 2.114 0.013 1 673 71 71 GLN HB3 H 2.114 0.013 1 674 71 71 GLN HG2 H 2.521 0.006 2 675 71 71 GLN HG3 H 2.409 0.005 2 676 71 71 GLN HE21 H 7.390 0.008 1 677 71 71 GLN HE22 H 6.776 0.004 1 678 71 71 GLN C C 177.013 0.000 1 679 71 71 GLN CA C 58.318 0.058 1 680 71 71 GLN CG C 34.687 0.020 1 681 71 71 GLN N N 119.347 0.050 1 682 71 71 GLN NE2 N 111.394 0.029 1 683 72 72 LEU H H 7.715 0.010 1 684 72 72 LEU HA H 4.327 0.006 1 685 72 72 LEU HB2 H 1.844 0.008 2 686 72 72 LEU HB3 H 1.590 0.010 2 687 72 72 LEU HG H 1.834 0.004 1 688 72 72 LEU HD1 H 0.868 0.004 2 689 72 72 LEU HD2 H 1.047 0.010 2 690 72 72 LEU CA C 54.491 0.036 1 691 72 72 LEU CB C 42.493 0.051 1 692 72 72 LEU CG C 27.122 0.074 1 693 72 72 LEU CD1 C 23.098 0.014 2 694 72 72 LEU CD2 C 26.612 0.030 2 695 72 72 LEU N N 115.012 0.060 1 696 73 73 HIS H H 7.586 0.007 1 697 73 73 HIS HA H 4.337 0.006 1 698 73 73 HIS HB2 H 3.231 0.010 1 699 73 73 HIS HB3 H 3.230 0.010 1 700 73 73 HIS C C 174.826 0.000 1 701 73 73 HIS CA C 56.188 0.055 1 702 73 73 HIS CB C 27.203 0.148 1 703 73 73 HIS N N 118.079 0.088 1 704 74 74 ILE H H 8.404 0.008 1 705 74 74 ILE HA H 3.878 0.011 1 706 74 74 ILE HB H 1.806 0.009 1 707 74 74 ILE HG12 H 1.406 0.006 2 708 74 74 ILE HG13 H 1.422 0.009 2 709 74 74 ILE HG2 H 0.802 0.008 1 710 74 74 ILE HD1 H 0.822 0.009 1 711 74 74 ILE C C 175.446 0.000 1 712 74 74 ILE CA C 62.196 0.059 1 713 74 74 ILE CB C 37.714 0.033 1 714 74 74 ILE CG1 C 27.426 0.029 1 715 74 74 ILE CG2 C 17.809 0.024 1 716 74 74 ILE CD1 C 12.000 0.024 1 717 74 74 ILE N N 118.488 0.098 1 718 75 75 THR H H 7.299 0.010 1 719 75 75 THR HA H 4.981 0.010 1 720 75 75 THR HB H 4.544 0.005 1 721 75 75 THR HG2 H 1.251 0.004 1 722 75 75 THR CA C 59.156 0.033 1 723 75 75 THR CB C 71.031 0.038 1 724 75 75 THR CG2 C 22.309 0.012 1 725 75 75 THR N N 115.051 0.035 1 726 76 76 PRO HA H 4.377 0.005 1 727 76 76 PRO HB2 H 2.100 0.008 2 728 76 76 PRO HB3 H 2.292 0.014 2 729 76 76 PRO HG2 H 2.421 0.007 2 730 76 76 PRO HG3 H 1.704 0.007 2 731 76 76 PRO HD2 H 3.928 0.008 2 732 76 76 PRO HD3 H 4.121 0.007 2 733 76 76 PRO CA C 67.039 0.021 1 734 76 76 PRO CB C 31.560 0.059 1 735 76 76 PRO CG C 28.976 0.036 1 736 76 76 PRO CD C 50.547 0.022 1 737 77 77 GLY HA2 H 4.226 0.008 2 738 77 77 GLY HA3 H 3.974 0.006 2 739 77 77 GLY C C 175.290 0.000 1 740 77 77 GLY CA C 46.132 0.095 1 741 78 78 THR H H 7.625 0.007 1 742 78 78 THR HA H 4.875 0.018 1 743 78 78 THR HB H 4.758 0.033 1 744 78 78 THR HG2 H 1.183 0.005 1 745 78 78 THR C C 175.811 0.000 1 746 78 78 THR CA C 61.607 0.074 1 747 78 78 THR CB C 69.835 0.000 1 748 78 78 THR CG2 C 21.501 0.036 1 749 78 78 THR N N 108.623 0.048 1 750 79 79 ALA H H 7.846 0.006 1 751 79 79 ALA HA H 4.121 0.008 1 752 79 79 ALA HB H 1.805 0.004 1 753 79 79 ALA C C 177.751 0.000 1 754 79 79 ALA CA C 56.441 0.101 1 755 79 79 ALA CB C 20.440 0.032 1 756 79 79 ALA N N 125.564 0.096 1 757 80 80 TYR H H 8.873 0.009 1 758 80 80 TYR HA H 2.830 0.005 1 759 80 80 TYR HB2 H 2.423 0.016 2 760 80 80 TYR HB3 H 2.451 0.015 2 761 80 80 TYR HD1 H 5.762 0.005 3 762 80 80 TYR HD2 H 5.762 0.005 3 763 80 80 TYR HE1 H 6.492 0.003 3 764 80 80 TYR HE2 H 6.492 0.003 3 765 80 80 TYR C C 176.599 0.000 1 766 80 80 TYR CA C 61.652 0.055 1 767 80 80 TYR CB C 37.164 0.010 1 768 80 80 TYR CD1 C 132.116 0.048 3 769 80 80 TYR CD2 C 132.116 0.048 3 770 80 80 TYR CE1 C 117.825 0.070 3 771 80 80 TYR CE2 C 117.825 0.070 3 772 80 80 TYR N N 117.955 0.045 1 773 81 81 GLN H H 8.079 0.007 1 774 81 81 GLN HA H 3.835 0.005 1 775 81 81 GLN HB2 H 2.192 0.006 2 776 81 81 GLN HB3 H 2.091 0.003 2 777 81 81 GLN HG2 H 2.442 0.005 2 778 81 81 GLN HG3 H 2.495 0.014 2 779 81 81 GLN HE21 H 6.904 0.004 1 780 81 81 GLN HE22 H 7.646 0.003 1 781 81 81 GLN C C 179.282 0.000 1 782 81 81 GLN CA C 59.293 0.068 1 783 81 81 GLN CB C 28.164 0.113 1 784 81 81 GLN CG C 34.751 0.084 1 785 81 81 GLN CD C 180.630 0.004 1 786 81 81 GLN N N 117.800 0.051 1 787 81 81 GLN NE2 N 111.806 0.225 1 788 82 82 SER H H 7.853 0.009 1 789 82 82 SER HA H 4.281 0.005 1 790 82 82 SER HB2 H 4.033 0.006 2 791 82 82 SER HB3 H 3.838 0.008 2 792 82 82 SER C C 174.492 0.000 1 793 82 82 SER CA C 62.989 0.064 1 794 82 82 SER CB C 63.270 0.036 1 795 82 82 SER N N 115.757 0.076 1 796 83 83 PHE H H 8.462 0.008 1 797 83 83 PHE HA H 3.929 0.007 1 798 83 83 PHE HB2 H 3.143 0.011 2 799 83 83 PHE HB3 H 2.934 0.005 2 800 83 83 PHE C C 175.544 0.000 1 801 83 83 PHE CA C 62.815 0.053 1 802 83 83 PHE CB C 39.957 0.022 1 803 83 83 PHE N N 122.569 0.034 1 804 84 84 GLU H H 8.582 0.006 1 805 84 84 GLU HA H 3.473 0.005 1 806 84 84 GLU HB2 H 1.722 0.007 2 807 84 84 GLU HB3 H 1.530 0.005 2 808 84 84 GLU HG2 H 2.013 0.006 2 809 84 84 GLU HG3 H 1.949 0.007 2 810 84 84 GLU C C 177.756 0.000 1 811 84 84 GLU CA C 59.323 0.051 1 812 84 84 GLU CB C 30.036 0.075 1 813 84 84 GLU CG C 36.819 0.061 1 814 84 84 GLU N N 117.917 0.054 1 815 85 85 GLN H H 7.818 0.006 1 816 85 85 GLN HA H 3.862 0.007 1 817 85 85 GLN HB2 H 2.014 0.012 2 818 85 85 GLN HB3 H 2.175 0.006 2 819 85 85 GLN HG2 H 2.558 0.005 2 820 85 85 GLN HG3 H 2.302 0.003 2 821 85 85 GLN HE21 H 6.781 0.006 1 822 85 85 GLN HE22 H 7.458 0.005 1 823 85 85 GLN C C 179.119 0.000 1 824 85 85 GLN CA C 59.109 0.059 1 825 85 85 GLN CB C 28.635 0.052 1 826 85 85 GLN CG C 34.195 0.051 1 827 85 85 GLN CD C 180.071 0.001 1 828 85 85 GLN N N 116.900 0.071 1 829 85 85 GLN NE2 N 110.844 0.225 1 830 86 86 VAL H H 7.657 0.008 1 831 86 86 VAL HA H 3.218 0.007 1 832 86 86 VAL HB H 1.562 0.011 1 833 86 86 VAL HG1 H 0.897 0.007 2 834 86 86 VAL HG2 H -0.421 0.005 2 835 86 86 VAL C C 177.648 0.000 1 836 86 86 VAL CA C 66.665 0.081 1 837 86 86 VAL CB C 31.716 0.021 1 838 86 86 VAL CG1 C 23.070 0.053 2 839 86 86 VAL CG2 C 20.597 0.063 2 840 86 86 VAL N N 118.352 0.050 1 841 87 87 VAL H H 7.916 0.008 1 842 87 87 VAL HA H 3.153 0.006 1 843 87 87 VAL HB H 1.355 0.004 1 844 87 87 VAL HG1 H 0.207 0.006 2 845 87 87 VAL HG2 H 0.112 0.008 2 846 87 87 VAL C C 176.859 0.000 1 847 87 87 VAL CA C 66.671 0.078 1 848 87 87 VAL CB C 31.137 0.031 1 849 87 87 VAL CG1 C 21.827 0.024 2 850 87 87 VAL CG2 C 21.302 0.023 2 851 87 87 VAL N N 116.931 0.076 1 852 88 88 ASN H H 8.230 0.005 1 853 88 88 ASN HA H 4.319 0.004 1 854 88 88 ASN HB2 H 2.840 0.005 2 855 88 88 ASN HB3 H 2.570 0.004 2 856 88 88 ASN HD21 H 6.928 0.006 1 857 88 88 ASN HD22 H 7.501 0.008 1 858 88 88 ASN C C 178.461 0.000 1 859 88 88 ASN CA C 55.193 0.051 1 860 88 88 ASN CB C 37.556 0.057 1 861 88 88 ASN CG C 176.521 0.007 1 862 88 88 ASN N N 116.208 0.039 1 863 88 88 ASN ND2 N 111.247 0.227 1 864 89 89 GLU H H 7.160 0.008 1 865 89 89 GLU HA H 4.026 0.008 1 866 89 89 GLU HB2 H 1.737 0.012 2 867 89 89 GLU HB3 H 1.995 0.011 2 868 89 89 GLU HG2 H 2.046 0.016 2 869 89 89 GLU HG3 H 2.411 0.004 2 870 89 89 GLU C C 177.343 0.000 1 871 89 89 GLU CA C 58.465 0.093 1 872 89 89 GLU CB C 29.973 0.035 1 873 89 89 GLU CG C 36.103 0.065 1 874 89 89 GLU N N 118.588 0.102 1 875 90 90 LEU H H 8.101 0.011 1 876 90 90 LEU HA H 3.659 0.004 1 877 90 90 LEU HB2 H 1.513 0.011 2 878 90 90 LEU HB3 H 0.966 0.006 2 879 90 90 LEU HG H -0.021 0.007 1 880 90 90 LEU HD1 H 0.255 0.010 2 881 90 90 LEU HD2 H 0.340 0.006 2 882 90 90 LEU C C 175.771 0.000 1 883 90 90 LEU CA C 57.819 0.057 1 884 90 90 LEU CB C 42.350 0.071 1 885 90 90 LEU CG C 26.800 0.083 1 886 90 90 LEU CD1 C 25.708 0.015 2 887 90 90 LEU CD2 C 22.539 0.021 2 888 90 90 LEU N N 123.828 0.073 1 889 91 91 PHE H H 6.874 0.005 1 890 91 91 PHE HA H 5.145 0.004 1 891 91 91 PHE HB2 H 2.488 0.008 2 892 91 91 PHE HB3 H 3.248 0.009 2 893 91 91 PHE C C 177.362 0.000 1 894 91 91 PHE CA C 56.742 0.046 1 895 91 91 PHE CB C 38.619 0.024 1 896 91 91 PHE N N 108.652 0.022 1 897 92 92 ARG H H 7.316 0.008 1 898 92 92 ARG HA H 3.890 0.004 1 899 92 92 ARG HB2 H 2.159 0.005 2 900 92 92 ARG HB3 H 1.701 0.007 2 901 92 92 ARG HG2 H 1.527 0.006 1 902 92 92 ARG HG3 H 1.527 0.006 1 903 92 92 ARG HD2 H 3.177 0.012 2 904 92 92 ARG HD3 H 3.171 0.008 2 905 92 92 ARG C C 177.644 0.000 1 906 92 92 ARG CA C 60.208 0.077 1 907 92 92 ARG CB C 29.894 0.015 1 908 92 92 ARG CG C 26.025 0.030 1 909 92 92 ARG CD C 43.372 0.031 1 910 92 92 ARG N N 123.523 0.032 1 911 93 93 ASP H H 8.421 0.006 1 912 93 93 ASP HA H 4.785 0.005 1 913 93 93 ASP HB2 H 2.592 0.005 2 914 93 93 ASP HB3 H 2.795 0.004 2 915 93 93 ASP C C 175.715 0.000 1 916 93 93 ASP CA C 52.755 0.029 1 917 93 93 ASP CB C 40.286 0.068 1 918 93 93 ASP N N 113.434 0.057 1 919 94 94 GLY H H 7.223 0.005 1 920 94 94 GLY HA2 H 3.694 0.005 2 921 94 94 GLY HA3 H 4.353 0.005 2 922 94 94 GLY C C 170.498 0.000 1 923 94 94 GLY CA C 44.900 0.084 1 924 94 94 GLY N N 107.775 0.048 1 925 95 95 VAL H H 7.787 0.005 1 926 95 95 VAL HA H 3.629 0.007 1 927 95 95 VAL HB H 0.165 0.012 1 928 95 95 VAL HG1 H -0.550 0.006 2 929 95 95 VAL HG2 H 0.404 0.005 2 930 95 95 VAL C C 174.179 0.000 1 931 95 95 VAL CA C 61.713 0.061 1 932 95 95 VAL CB C 34.267 0.077 1 933 95 95 VAL CG1 C 23.048 0.032 2 934 95 95 VAL CG2 C 20.855 0.075 2 935 95 95 VAL N N 116.918 0.078 1 936 96 96 ASN H H 6.260 0.006 1 937 96 96 ASN HA H 3.972 0.007 1 938 96 96 ASN HB2 H 3.264 0.006 2 939 96 96 ASN HB3 H 3.007 0.003 2 940 96 96 ASN HD21 H 7.454 0.011 1 941 96 96 ASN HD22 H 7.305 0.014 1 942 96 96 ASN C C 174.675 0.000 1 943 96 96 ASN CA C 52.336 0.110 1 944 96 96 ASN CB C 39.769 0.041 1 945 96 96 ASN N N 115.062 0.052 1 946 96 96 ASN ND2 N 114.852 0.017 1 947 97 97 TRP H H 8.209 0.021 1 948 97 97 TRP HA H 3.820 0.019 1 949 97 97 TRP HB2 H 3.830 0.015 2 950 97 97 TRP HB3 H 3.825 0.010 2 951 97 97 TRP HE1 H 10.375 0.009 1 952 97 97 TRP C C 178.521 0.000 1 953 97 97 TRP CA C 60.648 0.038 1 954 97 97 TRP CB C 31.880 0.088 1 955 97 97 TRP N N 118.322 0.077 1 956 97 97 TRP NE1 N 128.936 0.047 1 957 98 98 GLY H H 8.659 0.013 1 958 98 98 GLY HA2 H 3.871 0.012 2 959 98 98 GLY HA3 H 4.465 0.009 2 960 98 98 GLY C C 176.745 0.000 1 961 98 98 GLY CA C 47.736 0.076 1 962 98 98 GLY N N 107.029 0.050 1 963 99 99 ARG H H 8.456 0.009 1 964 99 99 ARG HA H 3.772 0.008 1 965 99 99 ARG HB2 H 1.512 0.000 2 966 99 99 ARG HB3 H 1.393 0.003 2 967 99 99 ARG HD2 H 3.163 0.020 2 968 99 99 ARG HD3 H 2.542 0.015 2 969 99 99 ARG C C 177.862 0.000 1 970 99 99 ARG CA C 60.009 0.081 1 971 99 99 ARG CB C 31.624 0.000 1 972 99 99 ARG CD C 43.762 0.041 1 973 99 99 ARG N N 120.209 0.044 1 974 100 100 ILE H H 7.877 0.008 1 975 100 100 ILE HA H 3.957 0.011 1 976 100 100 ILE HB H 2.420 0.006 1 977 100 100 ILE HG12 H 1.738 0.007 2 978 100 100 ILE HG13 H 0.725 0.008 2 979 100 100 ILE HG2 H 1.246 0.006 1 980 100 100 ILE HD1 H 0.346 0.004 1 981 100 100 ILE C C 177.971 0.000 1 982 100 100 ILE CA C 67.558 0.071 1 983 100 100 ILE CB C 37.609 0.048 1 984 100 100 ILE CG1 C 31.231 0.096 1 985 100 100 ILE CG2 C 17.600 0.056 1 986 100 100 ILE CD1 C 14.335 0.031 1 987 100 100 ILE N N 120.631 0.040 1 988 101 101 VAL H H 8.473 0.008 1 989 101 101 VAL HA H 3.428 0.006 1 990 101 101 VAL HB H 2.463 0.009 1 991 101 101 VAL HG1 H 0.772 0.005 2 992 101 101 VAL HG2 H 1.049 0.005 2 993 101 101 VAL C C 178.379 0.000 1 994 101 101 VAL CA C 68.274 0.060 1 995 101 101 VAL CB C 31.354 0.020 1 996 101 101 VAL CG1 C 21.458 0.079 2 997 101 101 VAL CG2 C 23.433 0.056 2 998 101 101 VAL N N 122.801 0.028 1 999 102 102 ALA H H 8.161 0.003 1 1000 102 102 ALA HA H 2.861 0.007 1 1001 102 102 ALA HB H 1.269 0.008 1 1002 102 102 ALA C C 177.551 0.000 1 1003 102 102 ALA CA C 55.180 0.056 1 1004 102 102 ALA CB C 19.385 0.066 1 1005 102 102 ALA N N 123.570 0.024 1 1006 103 103 PHE H H 8.214 0.018 1 1007 103 103 PHE HA H 3.928 0.012 1 1008 103 103 PHE HB2 H 3.403 0.006 2 1009 103 103 PHE HB3 H 3.910 0.006 2 1010 103 103 PHE C C 176.397 0.000 1 1011 103 103 PHE CA C 61.015 0.080 1 1012 103 103 PHE CB C 39.026 0.031 1 1013 103 103 PHE N N 119.592 0.050 1 1014 104 104 PHE H H 8.273 0.007 1 1015 104 104 PHE HA H 3.392 0.007 1 1016 104 104 PHE HB2 H 1.410 0.008 2 1017 104 104 PHE HB3 H 2.533 0.007 2 1018 104 104 PHE C C 177.642 0.000 1 1019 104 104 PHE CA C 63.021 0.082 1 1020 104 104 PHE CB C 37.279 0.042 1 1021 104 104 PHE N N 119.761 0.028 1 1022 105 105 SER H H 8.561 0.009 1 1023 105 105 SER HA H 4.451 0.017 1 1024 105 105 SER HB2 H 3.886 0.008 2 1025 105 105 SER HB3 H 3.784 0.009 2 1026 105 105 SER C C 177.361 0.000 1 1027 105 105 SER CA C 63.513 0.094 1 1028 105 105 SER CB C 63.541 0.032 1 1029 105 105 SER N N 114.438 0.054 1 1030 106 106 PHE H H 9.080 0.010 1 1031 106 106 PHE HA H 4.243 0.002 1 1032 106 106 PHE HB2 H 3.197 0.010 2 1033 106 106 PHE HB3 H 3.048 0.007 2 1034 106 106 PHE C C 175.910 0.000 1 1035 106 106 PHE CA C 60.766 0.073 1 1036 106 106 PHE CB C 39.252 0.068 1 1037 106 106 PHE N N 123.952 0.059 1 1038 107 107 GLY H H 8.066 0.006 1 1039 107 107 GLY HA2 H 3.190 0.013 2 1040 107 107 GLY HA3 H 4.195 0.006 2 1041 107 107 GLY C C 176.343 0.000 1 1042 107 107 GLY CA C 48.122 0.094 1 1043 107 107 GLY N N 106.596 0.032 1 1044 108 108 GLY H H 8.920 0.007 1 1045 108 108 GLY HA2 H 3.725 0.004 2 1046 108 108 GLY HA3 H 3.861 0.013 2 1047 108 108 GLY C C 174.278 0.000 1 1048 108 108 GLY CA C 47.982 0.090 1 1049 108 108 GLY N N 107.141 0.030 1 1050 109 109 ALA H H 8.203 0.006 1 1051 109 109 ALA HA H 4.177 0.003 1 1052 109 109 ALA HB H 1.422 0.004 1 1053 109 109 ALA C C 180.616 0.000 1 1054 109 109 ALA CA C 55.013 0.087 1 1055 109 109 ALA CB C 18.530 0.063 1 1056 109 109 ALA N N 124.542 0.058 1 1057 110 110 LEU H H 8.374 0.008 1 1058 110 110 LEU HA H 3.827 0.005 1 1059 110 110 LEU HB2 H 1.308 0.006 2 1060 110 110 LEU HB3 H 1.449 0.010 2 1061 110 110 LEU HG H 1.384 0.007 1 1062 110 110 LEU HD1 H 0.760 0.015 2 1063 110 110 LEU HD2 H 0.710 0.012 2 1064 110 110 LEU C C 179.522 0.000 1 1065 110 110 LEU CA C 57.497 0.061 1 1066 110 110 LEU CB C 42.141 0.148 1 1067 110 110 LEU CG C 26.480 0.026 1 1068 110 110 LEU CD1 C 24.558 0.025 2 1069 110 110 LEU CD2 C 24.556 0.018 2 1070 110 110 LEU N N 118.736 0.065 1 1071 111 111 CYS H H 8.229 0.008 1 1072 111 111 CYS HA H 3.768 0.009 1 1073 111 111 CYS HB2 H 3.133 0.005 2 1074 111 111 CYS HB3 H 2.795 0.006 2 1075 111 111 CYS C C 175.619 0.000 1 1076 111 111 CYS CA C 64.636 0.052 1 1077 111 111 CYS CB C 26.766 0.017 1 1078 111 111 CYS N N 119.289 0.031 1 1079 112 112 VAL H H 7.997 0.006 1 1080 112 112 VAL HA H 3.404 0.008 1 1081 112 112 VAL HB H 2.133 0.006 1 1082 112 112 VAL HG1 H 1.029 0.007 2 1083 112 112 VAL HG2 H 1.049 0.008 2 1084 112 112 VAL C C 177.553 0.000 1 1085 112 112 VAL CA C 67.345 0.063 1 1086 112 112 VAL CB C 32.017 0.064 1 1087 112 112 VAL CG1 C 22.985 0.029 2 1088 112 112 VAL CG2 C 22.444 0.023 2 1089 112 112 VAL N N 118.073 0.042 1 1090 113 113 GLU H H 8.224 0.006 1 1091 113 113 GLU HA H 4.131 0.007 1 1092 113 113 GLU HB2 H 1.944 0.007 2 1093 113 113 GLU HB3 H 2.109 0.010 2 1094 113 113 GLU HG2 H 2.239 0.008 2 1095 113 113 GLU HG3 H 2.397 0.013 2 1096 113 113 GLU C C 178.344 0.000 1 1097 113 113 GLU CA C 59.523 0.061 1 1098 113 113 GLU CB C 29.702 0.034 1 1099 113 113 GLU CG C 36.403 0.031 1 1100 113 113 GLU N N 119.385 0.088 1 1101 114 114 SER H H 7.843 0.008 1 1102 114 114 SER HA H 3.837 0.009 1 1103 114 114 SER HB2 H 3.832 0.013 2 1104 114 114 SER HB3 H 3.669 0.010 2 1105 114 114 SER C C 175.558 0.000 1 1106 114 114 SER CA C 63.694 0.016 1 1107 114 114 SER CB C 62.035 0.039 1 1108 114 114 SER N N 113.849 0.034 1 1109 115 115 VAL H H 7.258 0.009 1 1110 115 115 VAL HA H 3.165 0.005 1 1111 115 115 VAL HB H 1.610 0.007 1 1112 115 115 VAL HG1 H 0.225 0.004 2 1113 115 115 VAL HG2 H 0.009 0.004 2 1114 115 115 VAL C C 175.578 0.000 1 1115 115 115 VAL CA C 66.823 0.087 1 1116 115 115 VAL CB C 31.518 0.065 1 1117 115 115 VAL CG1 C 22.969 0.036 2 1118 115 115 VAL CG2 C 21.316 0.091 2 1119 115 115 VAL N N 121.112 0.082 1 1120 116 116 ASP H H 8.130 0.010 1 1121 116 116 ASP HA H 4.394 0.003 1 1122 116 116 ASP HB2 H 2.734 0.003 2 1123 116 116 ASP HB3 H 2.930 0.006 2 1124 116 116 ASP C C 177.940 0.000 1 1125 116 116 ASP CA C 57.524 0.055 1 1126 116 116 ASP CB C 41.438 0.052 1 1127 116 116 ASP N N 122.079 0.057 1 1128 117 117 LYS H H 7.784 0.006 1 1129 117 117 LYS HA H 4.457 0.009 1 1130 117 117 LYS HB2 H 1.676 0.012 2 1131 117 117 LYS HB3 H 2.211 0.007 2 1132 117 117 LYS HG2 H 1.598 0.009 2 1133 117 117 LYS HG3 H 1.475 0.011 2 1134 117 117 LYS HD2 H 1.681 0.007 2 1135 117 117 LYS HD3 H 1.611 0.007 2 1136 117 117 LYS HE2 H 3.008 0.008 1 1137 117 117 LYS HE3 H 3.008 0.008 1 1138 117 117 LYS C C 175.154 0.000 1 1139 117 117 LYS CA C 55.119 0.036 1 1140 117 117 LYS CB C 31.742 0.059 1 1141 117 117 LYS CG C 25.633 0.023 1 1142 117 117 LYS CD C 28.885 0.013 1 1143 117 117 LYS CE C 42.833 0.062 1 1144 117 117 LYS N N 115.679 0.057 1 1145 118 118 GLU H H 7.853 0.005 1 1146 118 118 GLU HA H 4.017 0.005 1 1147 118 118 GLU HB2 H 2.271 0.015 2 1148 118 118 GLU HB3 H 2.357 0.010 2 1149 118 118 GLU HG2 H 2.244 0.006 1 1150 118 118 GLU HG3 H 2.245 0.006 1 1151 118 118 GLU C C 176.099 0.000 1 1152 118 118 GLU CA C 58.048 0.080 1 1153 118 118 GLU CB C 26.576 0.039 1 1154 118 118 GLU CG C 37.149 0.076 1 1155 118 118 GLU N N 113.466 0.039 1 1156 119 119 MET H H 8.730 0.006 1 1157 119 119 MET HA H 4.835 0.008 1 1158 119 119 MET HB2 H 1.970 0.008 2 1159 119 119 MET HB3 H 1.887 0.004 2 1160 119 119 MET HG2 H 2.558 0.005 2 1161 119 119 MET HG3 H 2.413 0.011 2 1162 119 119 MET HE H 2.108 0.007 1 1163 119 119 MET C C 176.788 0.000 1 1164 119 119 MET CA C 53.897 0.080 1 1165 119 119 MET CB C 33.223 0.052 1 1166 119 119 MET CG C 32.261 0.023 1 1167 119 119 MET CE C 17.630 0.023 1 1168 119 119 MET N N 119.276 0.047 1 1169 120 120 GLN H H 8.922 0.008 1 1170 120 120 GLN HA H 3.458 0.010 1 1171 120 120 GLN HB2 H 2.011 0.005 1 1172 120 120 GLN HB3 H 2.010 0.004 1 1173 120 120 GLN HG2 H 2.543 0.004 2 1174 120 120 GLN HG3 H 2.374 0.003 2 1175 120 120 GLN HE21 H 7.587 0.011 1 1176 120 120 GLN HE22 H 7.061 0.008 1 1177 120 120 GLN C C 177.221 0.000 1 1178 120 120 GLN CA C 60.119 0.083 1 1179 120 120 GLN CB C 27.740 0.060 1 1180 120 120 GLN CG C 34.069 0.058 1 1181 120 120 GLN CD C 180.022 0.011 1 1182 120 120 GLN N N 119.394 0.056 1 1183 120 120 GLN NE2 N 111.269 0.235 1 1184 121 121 VAL H H 7.959 0.008 1 1185 121 121 VAL HA H 4.065 0.004 1 1186 121 121 VAL HB H 2.212 0.003 1 1187 121 121 VAL HG1 H 0.943 0.012 2 1188 121 121 VAL HG2 H 0.905 0.014 2 1189 121 121 VAL C C 177.440 0.000 1 1190 121 121 VAL CA C 63.567 0.078 1 1191 121 121 VAL CB C 31.508 0.076 1 1192 121 121 VAL CG1 C 20.324 0.171 2 1193 121 121 VAL CG2 C 19.923 0.071 2 1194 121 121 VAL N N 118.291 0.065 1 1195 122 122 LEU H H 8.003 0.012 1 1196 122 122 LEU HA H 3.890 0.010 1 1197 122 122 LEU HB2 H 1.255 0.007 2 1198 122 122 LEU HB3 H 1.960 0.006 2 1199 122 122 LEU HG H 1.688 0.008 1 1200 122 122 LEU HD1 H 0.980 0.009 2 1201 122 122 LEU HD2 H 0.856 0.011 2 1202 122 122 LEU C C 177.909 0.000 1 1203 122 122 LEU CA C 55.921 0.044 1 1204 122 122 LEU CB C 41.909 0.018 1 1205 122 122 LEU CD1 C 23.789 0.031 2 1206 122 122 LEU CD2 C 26.222 0.017 2 1207 122 122 LEU N N 116.050 0.072 1 1208 123 123 VAL H H 7.433 0.009 1 1209 123 123 VAL HA H 3.343 0.005 1 1210 123 123 VAL HB H 1.780 0.007 1 1211 123 123 VAL HG1 H 0.424 0.008 2 1212 123 123 VAL HG2 H 0.436 0.010 2 1213 123 123 VAL C C 176.881 0.000 1 1214 123 123 VAL CA C 68.195 0.072 1 1215 123 123 VAL CB C 31.126 0.013 1 1216 123 123 VAL CG1 C 23.201 0.417 2 1217 123 123 VAL CG2 C 21.933 0.026 2 1218 123 123 VAL N N 119.994 0.056 1 1219 124 124 SER H H 8.579 0.005 1 1220 124 124 SER HA H 3.924 0.013 1 1221 124 124 SER HB2 H 3.763 0.008 2 1222 124 124 SER HB3 H 3.821 0.012 2 1223 124 124 SER C C 177.355 0.000 1 1224 124 124 SER CA C 61.195 0.063 1 1225 124 124 SER CB C 62.466 0.032 1 1226 124 124 SER N N 110.534 0.037 1 1227 125 125 ARG H H 6.537 0.008 1 1228 125 125 ARG HA H 3.604 0.005 1 1229 125 125 ARG HB2 H 1.131 0.006 2 1230 125 125 ARG HB3 H 1.031 0.007 2 1231 125 125 ARG HG2 H 1.541 0.008 2 1232 125 125 ARG HG3 H 1.728 0.004 2 1233 125 125 ARG HD2 H 3.238 0.004 2 1234 125 125 ARG HD3 H 3.018 0.005 2 1235 125 125 ARG C C 175.053 0.000 1 1236 125 125 ARG CA C 58.541 0.043 1 1237 125 125 ARG CB C 29.283 0.067 1 1238 125 125 ARG CG C 27.097 0.016 1 1239 125 125 ARG CD C 44.042 0.022 1 1240 125 125 ARG N N 121.901 0.058 1 1241 126 126 ILE H H 8.138 0.008 1 1242 126 126 ILE HA H 2.754 0.006 1 1243 126 126 ILE HB H 1.528 0.010 1 1244 126 126 ILE HG12 H 1.328 0.010 2 1245 126 126 ILE HG13 H 0.623 0.032 2 1246 126 126 ILE HG2 H 0.669 0.009 1 1247 126 126 ILE HD1 H 0.560 0.006 1 1248 126 126 ILE C C 177.944 0.000 1 1249 126 126 ILE CA C 65.013 0.098 1 1250 126 126 ILE CB C 38.037 0.063 1 1251 126 126 ILE CG1 C 30.664 0.102 1 1252 126 126 ILE CG2 C 18.161 0.046 1 1253 126 126 ILE CD1 C 15.033 0.025 1 1254 126 126 ILE N N 118.185 0.060 1 1255 127 127 ALA H H 7.372 0.007 1 1256 127 127 ALA HA H 3.847 0.008 1 1257 127 127 ALA HB H 1.491 0.009 1 1258 127 127 ALA C C 179.165 0.000 1 1259 127 127 ALA CA C 55.139 0.042 1 1260 127 127 ALA CB C 18.756 0.067 1 1261 127 127 ALA N N 118.582 0.078 1 1262 128 128 ALA H H 7.119 0.007 1 1263 128 128 ALA HA H 4.181 0.004 1 1264 128 128 ALA HB H 1.510 0.005 1 1265 128 128 ALA C C 180.820 0.000 1 1266 128 128 ALA CA C 55.222 0.061 1 1267 128 128 ALA CB C 17.855 0.071 1 1268 128 128 ALA N N 120.589 0.065 1 1269 129 129 TRP H H 8.934 0.007 1 1270 129 129 TRP HA H 4.743 0.006 1 1271 129 129 TRP HB2 H 2.676 0.010 2 1272 129 129 TRP HB3 H 2.845 0.008 2 1273 129 129 TRP HE1 H 9.905 0.006 1 1274 129 129 TRP C C 181.445 0.000 1 1275 129 129 TRP CA C 57.997 0.007 1 1276 129 129 TRP CB C 28.592 0.012 1 1277 129 129 TRP N N 121.711 0.047 1 1278 129 129 TRP NE1 N 127.946 0.045 1 1279 130 130 MET H H 9.051 0.006 1 1280 130 130 MET HA H 4.382 0.007 1 1281 130 130 MET HB2 H 2.016 0.017 2 1282 130 130 MET HB3 H 2.341 0.006 2 1283 130 130 MET HG2 H 2.095 0.003 2 1284 130 130 MET HG3 H 2.895 0.006 2 1285 130 130 MET HE H 1.413 0.006 1 1286 130 130 MET C C 177.758 0.000 1 1287 130 130 MET CA C 60.286 0.071 1 1288 130 130 MET CB C 35.403 0.039 1 1289 130 130 MET CG C 33.067 0.030 1 1290 130 130 MET CE C 16.551 0.016 1 1291 130 130 MET N N 117.930 0.041 1 1292 131 131 ALA H H 8.563 0.005 1 1293 131 131 ALA HA H 4.042 0.006 1 1294 131 131 ALA HB H 1.592 0.005 1 1295 131 131 ALA C C 179.025 0.000 1 1296 131 131 ALA CA C 56.362 0.070 1 1297 131 131 ALA CB C 17.704 0.057 1 1298 131 131 ALA N N 121.765 0.052 1 1299 132 132 THR H H 8.756 0.009 1 1300 132 132 THR HA H 4.081 0.005 1 1301 132 132 THR HB H 4.410 0.007 1 1302 132 132 THR HG2 H 1.430 0.004 1 1303 132 132 THR C C 176.164 0.000 1 1304 132 132 THR CA C 67.292 0.097 1 1305 132 132 THR CB C 69.246 0.149 1 1306 132 132 THR CG2 C 22.256 0.035 1 1307 132 132 THR N N 115.132 0.057 1 1308 133 133 TYR H H 8.286 0.008 1 1309 133 133 TYR HA H 4.181 0.006 1 1310 133 133 TYR HB2 H 3.572 0.006 2 1311 133 133 TYR HB3 H 3.273 0.008 2 1312 133 133 TYR C C 179.166 0.000 1 1313 133 133 TYR CA C 63.809 0.065 1 1314 133 133 TYR CB C 39.222 0.032 1 1315 133 133 TYR N N 122.937 0.029 1 1316 134 134 LEU H H 8.719 0.009 1 1317 134 134 LEU HA H 3.861 0.009 1 1318 134 134 LEU HB2 H 2.013 0.013 2 1319 134 134 LEU HB3 H 1.894 0.017 2 1320 134 134 LEU HG H 1.827 0.009 1 1321 134 134 LEU HD1 H 1.172 0.008 2 1322 134 134 LEU HD2 H 1.153 0.008 2 1323 134 134 LEU C C 177.704 0.000 1 1324 134 134 LEU CA C 59.294 0.076 1 1325 134 134 LEU CB C 42.794 0.088 1 1326 134 134 LEU CG C 28.276 0.013 1 1327 134 134 LEU CD1 C 26.496 0.022 2 1328 134 134 LEU CD2 C 26.628 0.042 2 1329 134 134 LEU N N 119.448 0.053 1 1330 135 135 ASN H H 8.496 0.005 1 1331 135 135 ASN HA H 4.351 0.011 1 1332 135 135 ASN HB2 H 3.020 0.004 2 1333 135 135 ASN HB3 H 2.893 0.008 2 1334 135 135 ASN HD21 H 7.704 0.010 1 1335 135 135 ASN HD22 H 7.030 0.005 1 1336 135 135 ASN C C 176.527 0.000 1 1337 135 135 ASN CA C 56.669 0.049 1 1338 135 135 ASN CB C 39.248 0.032 1 1339 135 135 ASN N N 116.570 0.044 1 1340 135 135 ASN ND2 N 112.350 0.025 1 1341 136 136 ASP H H 8.573 0.006 1 1342 136 136 ASP HA H 4.359 0.008 1 1343 136 136 ASP HB2 H 2.392 0.006 2 1344 136 136 ASP HB3 H 1.948 0.008 2 1345 136 136 ASP C C 177.386 0.000 1 1346 136 136 ASP CA C 56.382 0.063 1 1347 136 136 ASP CB C 40.841 0.082 1 1348 136 136 ASP N N 115.542 0.049 1 1349 137 137 HIS H H 7.957 0.007 1 1350 137 137 HIS HA H 4.582 0.005 1 1351 137 137 HIS HB2 H 1.847 0.004 2 1352 137 137 HIS HB3 H 2.395 0.006 2 1353 137 137 HIS C C 175.878 0.000 1 1354 137 137 HIS CA C 56.628 0.050 1 1355 137 137 HIS CB C 30.913 0.043 1 1356 137 137 HIS N N 113.432 0.066 1 1357 138 138 LEU H H 7.235 0.006 1 1358 138 138 LEU HA H 4.454 0.009 1 1359 138 138 LEU HB2 H 2.043 0.007 2 1360 138 138 LEU HB3 H 1.085 0.007 2 1361 138 138 LEU HG H 1.090 0.006 1 1362 138 138 LEU HD1 H -0.307 0.004 2 1363 138 138 LEU HD2 H 0.153 0.007 2 1364 138 138 LEU C C 177.099 0.000 1 1365 138 138 LEU CA C 55.938 0.040 1 1366 138 138 LEU CB C 43.158 0.026 1 1367 138 138 LEU CG C 26.176 0.038 1 1368 138 138 LEU CD1 C 22.078 0.060 2 1369 138 138 LEU CD2 C 24.746 0.049 2 1370 138 138 LEU N N 117.772 0.034 1 1371 139 139 GLU H H 8.691 0.008 1 1372 139 139 GLU HA H 4.278 0.013 1 1373 139 139 GLU HB2 H 2.205 0.003 2 1374 139 139 GLU HB3 H 2.283 0.003 2 1375 139 139 GLU HG2 H 2.390 0.010 2 1376 139 139 GLU HG3 H 2.343 0.004 2 1377 139 139 GLU CA C 60.970 0.036 1 1378 139 139 GLU CB C 27.733 0.024 1 1379 139 139 GLU CG C 36.204 0.030 1 1380 139 139 GLU N N 121.781 0.055 1 1381 140 140 PRO HA H 4.213 0.010 1 1382 140 140 PRO HB2 H 2.266 0.004 2 1383 140 140 PRO HB3 H 1.758 0.007 2 1384 140 140 PRO HG2 H 1.854 0.005 2 1385 140 140 PRO HG3 H 1.939 0.004 2 1386 140 140 PRO HD2 H 3.138 0.004 2 1387 140 140 PRO HD3 H 3.517 0.004 2 1388 140 140 PRO C C 179.202 0.000 1 1389 140 140 PRO CA C 66.515 0.068 1 1390 140 140 PRO CB C 30.826 0.014 1 1391 140 140 PRO CG C 28.727 0.045 1 1392 140 140 PRO CD C 49.867 0.025 1 1393 141 141 TRP H H 7.126 0.008 1 1394 141 141 TRP HA H 3.845 0.005 1 1395 141 141 TRP HB2 H 3.140 0.007 2 1396 141 141 TRP HB3 H 3.139 0.007 2 1397 141 141 TRP HE1 H 9.555 0.005 1 1398 141 141 TRP C C 179.330 0.000 1 1399 141 141 TRP CA C 62.305 0.069 1 1400 141 141 TRP CB C 28.901 0.027 1 1401 141 141 TRP N N 117.988 0.062 1 1402 141 141 TRP NE1 N 129.636 0.064 1 1403 142 142 ILE H H 8.451 0.008 1 1404 142 142 ILE HA H 2.866 0.005 1 1405 142 142 ILE HB H 1.875 0.006 1 1406 142 142 ILE HG12 H 0.502 0.018 2 1407 142 142 ILE HG13 H 1.571 0.005 2 1408 142 142 ILE HG2 H 0.377 0.007 1 1409 142 142 ILE HD1 H 0.532 0.009 1 1410 142 142 ILE C C 179.071 0.000 1 1411 142 142 ILE CA C 66.268 0.062 1 1412 142 142 ILE CB C 38.412 0.046 1 1413 142 142 ILE CG1 C 29.052 0.024 1 1414 142 142 ILE CG2 C 16.091 0.023 1 1415 142 142 ILE CD1 C 13.959 0.026 1 1416 142 142 ILE N N 122.780 0.036 1 1417 143 143 GLN H H 8.579 0.007 1 1418 143 143 GLN HA H 3.921 0.003 1 1419 143 143 GLN HB2 H 2.034 0.005 2 1420 143 143 GLN HB3 H 2.119 0.006 2 1421 143 143 GLN HG2 H 2.534 0.004 1 1422 143 143 GLN HG3 H 2.535 0.004 1 1423 143 143 GLN HE21 H 6.855 0.004 1 1424 143 143 GLN HE22 H 8.006 0.009 1 1425 143 143 GLN C C 179.269 0.000 1 1426 143 143 GLN CA C 58.567 0.059 1 1427 143 143 GLN CB C 28.166 0.035 1 1428 143 143 GLN CG C 33.680 0.100 1 1429 143 143 GLN CD C 180.104 0.004 1 1430 143 143 GLN N N 116.654 0.034 1 1431 143 143 GLN NE2 N 112.755 0.209 1 1432 144 144 GLU H H 7.515 0.007 1 1433 144 144 GLU HA H 4.118 0.006 1 1434 144 144 GLU HB2 H 1.846 0.006 1 1435 144 144 GLU HB3 H 1.846 0.006 1 1436 144 144 GLU HG2 H 2.150 0.014 2 1437 144 144 GLU HG3 H 2.249 0.003 2 1438 144 144 GLU C C 176.687 0.000 1 1439 144 144 GLU CA C 57.752 0.067 1 1440 144 144 GLU CB C 30.029 0.016 1 1441 144 144 GLU CG C 36.449 0.058 1 1442 144 144 GLU N N 119.086 0.039 1 1443 145 145 ASN H H 7.157 0.007 1 1444 145 145 ASN HA H 4.480 0.006 1 1445 145 145 ASN HB2 H 2.208 0.008 2 1446 145 145 ASN HB3 H 0.877 0.008 2 1447 145 145 ASN HD21 H 6.137 0.006 1 1448 145 145 ASN HD22 H 5.961 0.004 1 1449 145 145 ASN C C 173.814 0.000 1 1450 145 145 ASN CA C 53.672 0.050 1 1451 145 145 ASN CB C 38.365 0.054 1 1452 145 145 ASN N N 117.324 0.035 1 1453 145 145 ASN ND2 N 115.771 0.004 1 1454 146 146 GLY H H 7.477 0.008 1 1455 146 146 GLY HA2 H 3.692 0.007 2 1456 146 146 GLY HA3 H 4.587 0.004 2 1457 146 146 GLY C C 176.096 0.000 1 1458 146 146 GLY CA C 45.781 0.085 1 1459 146 146 GLY N N 105.257 0.055 1 1460 147 147 GLY H H 8.591 0.005 1 1461 147 147 GLY HA2 H 3.664 0.008 2 1462 147 147 GLY HA3 H 4.511 0.011 2 1463 147 147 GLY C C 173.415 0.000 1 1464 147 147 GLY CA C 44.737 0.084 1 1465 147 147 GLY N N 108.817 0.026 1 1466 148 148 TRP H H 8.760 0.008 1 1467 148 148 TRP HA H 4.475 0.011 1 1468 148 148 TRP HB2 H 3.124 0.005 2 1469 148 148 TRP HB3 H 3.539 0.007 2 1470 148 148 TRP HE1 H 10.601 0.008 1 1471 148 148 TRP C C 178.505 0.000 1 1472 148 148 TRP CA C 60.582 0.050 1 1473 148 148 TRP CB C 29.869 0.043 1 1474 148 148 TRP CZ2 C 113.986 0.000 1 1475 148 148 TRP N N 118.448 0.025 1 1476 148 148 TRP NE1 N 129.190 0.034 1 1477 149 149 ASP H H 8.884 0.006 1 1478 149 149 ASP HA H 4.447 0.004 1 1479 149 149 ASP HB2 H 2.725 0.007 1 1480 149 149 ASP HB3 H 2.726 0.007 1 1481 149 149 ASP C C 179.704 0.000 1 1482 149 149 ASP CA C 57.923 0.100 1 1483 149 149 ASP CB C 40.560 0.111 1 1484 149 149 ASP N N 118.019 0.057 1 1485 150 150 THR H H 7.629 0.007 1 1486 150 150 THR HA H 4.013 0.005 1 1487 150 150 THR HB H 4.459 0.007 1 1488 150 150 THR HG2 H 1.453 0.005 1 1489 150 150 THR C C 174.999 0.000 1 1490 150 150 THR CA C 66.716 0.094 1 1491 150 150 THR CB C 68.405 0.084 1 1492 150 150 THR CG2 C 22.537 0.028 1 1493 150 150 THR N N 117.895 0.084 1 1494 151 151 PHE H H 6.603 0.006 1 1495 151 151 PHE HA H 3.122 0.005 1 1496 151 151 PHE HB2 H 1.552 0.004 2 1497 151 151 PHE HB3 H 3.303 0.008 2 1498 151 151 PHE C C 176.998 0.000 1 1499 151 151 PHE CA C 62.525 0.070 1 1500 151 151 PHE CB C 38.307 0.055 1 1501 151 151 PHE N N 122.344 0.031 1 1502 152 152 VAL H H 8.111 0.006 1 1503 152 152 VAL HA H 3.101 0.021 1 1504 152 152 VAL HB H 2.233 0.005 1 1505 152 152 VAL HG1 H 1.168 0.005 2 1506 152 152 VAL HG2 H 0.914 0.006 2 1507 152 152 VAL C C 178.490 0.000 1 1508 152 152 VAL CA C 67.028 0.103 1 1509 152 152 VAL CB C 31.872 0.023 1 1510 152 152 VAL CG1 C 24.826 0.026 2 1511 152 152 VAL CG2 C 21.994 0.095 2 1512 152 152 VAL N N 118.294 0.043 1 1513 153 153 GLU H H 7.620 0.006 1 1514 153 153 GLU HA H 3.919 0.005 1 1515 153 153 GLU HB2 H 2.184 0.013 2 1516 153 153 GLU HB3 H 2.199 0.008 2 1517 153 153 GLU HG2 H 2.212 0.011 2 1518 153 153 GLU HG3 H 2.371 0.006 2 1519 153 153 GLU C C 178.373 0.000 1 1520 153 153 GLU CA C 59.578 0.076 1 1521 153 153 GLU CB C 29.661 0.039 1 1522 153 153 GLU CG C 36.277 0.061 1 1523 153 153 GLU N N 121.030 0.040 1 1524 154 154 LEU H H 7.638 0.010 1 1525 154 154 LEU HA H 4.047 0.005 1 1526 154 154 LEU HB2 H 0.816 0.014 2 1527 154 154 LEU HB3 H 1.638 0.009 2 1528 154 154 LEU HG H 1.776 0.006 1 1529 154 154 LEU HD1 H 0.800 0.006 2 1530 154 154 LEU HD2 H 0.794 0.004 2 1531 154 154 LEU C C 178.629 0.000 1 1532 154 154 LEU CA C 56.711 0.053 1 1533 154 154 LEU CB C 44.812 0.057 1 1534 154 154 LEU CG C 26.551 0.022 1 1535 154 154 LEU CD1 C 22.167 0.041 2 1536 154 154 LEU CD2 C 26.221 0.028 2 1537 154 154 LEU N N 116.604 0.057 1 1538 155 155 TYR H H 8.410 0.008 1 1539 155 155 TYR HA H 4.191 0.007 1 1540 155 155 TYR HB2 H 2.737 0.006 2 1541 155 155 TYR HB3 H 1.558 0.005 2 1542 155 155 TYR C C 176.318 0.000 1 1543 155 155 TYR CA C 59.639 0.053 1 1544 155 155 TYR CB C 39.265 0.034 1 1545 155 155 TYR N N 114.594 0.053 1 1546 156 156 GLY H H 8.291 0.009 1 1547 156 156 GLY HA2 H 3.789 0.011 2 1548 156 156 GLY HA3 H 4.180 0.008 2 1549 156 156 GLY C C 173.651 0.000 1 1550 156 156 GLY CA C 45.568 0.089 1 1551 156 156 GLY N N 109.181 0.069 1 1552 157 157 ASN H H 8.696 0.013 1 1553 157 157 ASN HA H 4.643 0.005 1 1554 157 157 ASN HB2 H 2.857 0.007 2 1555 157 157 ASN HB3 H 2.780 0.005 2 1556 157 157 ASN HD21 H 7.721 0.007 1 1557 157 157 ASN HD22 H 6.888 0.014 1 1558 157 157 ASN C C 175.375 0.000 1 1559 157 157 ASN CA C 53.565 0.034 1 1560 157 157 ASN CB C 38.873 0.121 1 1561 157 157 ASN CG C 177.345 0.032 1 1562 157 157 ASN N N 118.723 0.087 1 1563 157 157 ASN ND2 N 113.198 0.248 1 1564 158 158 ASN H H 8.624 0.004 1 1565 158 158 ASN HA H 4.646 0.010 1 1566 158 158 ASN HB2 H 2.894 0.005 2 1567 158 158 ASN HB3 H 2.719 0.003 2 1568 158 158 ASN HD21 H 6.923 0.004 1 1569 158 158 ASN HD22 H 7.672 0.005 1 1570 158 158 ASN C C 178.083 0.000 1 1571 158 158 ASN CA C 53.748 0.035 1 1572 158 158 ASN CB C 39.095 0.057 1 1573 158 158 ASN N N 119.472 0.079 1 1574 158 158 ASN ND2 N 113.206 0.015 1 1575 159 159 ALA H H 8.122 0.018 1 1576 159 159 ALA HA H 4.169 0.005 1 1577 159 159 ALA HB H 1.365 0.004 1 1578 159 159 ALA C C 175.014 0.000 1 1579 159 159 ALA CA C 53.813 0.051 1 1580 159 159 ALA CB C 19.155 0.073 1 1581 159 159 ALA N N 123.431 0.119 1 1582 160 160 ALA H H 8.267 0.011 1 1583 160 160 ALA HA H 4.244 0.004 1 1584 160 160 ALA HB H 1.425 0.007 1 1585 160 160 ALA C C 177.689 0.000 1 1586 160 160 ALA CA C 53.292 0.115 1 1587 160 160 ALA CB C 18.921 0.074 1 1588 160 160 ALA N N 121.756 0.030 1 1589 161 161 ALA H H 8.016 0.004 1 1590 161 161 ALA HA H 4.182 0.004 1 1591 161 161 ALA HB H 1.422 0.008 1 1592 161 161 ALA C C 178.467 0.000 1 1593 161 161 ALA CA C 53.662 0.027 1 1594 161 161 ALA CB C 19.216 0.071 1 1595 161 161 ALA N N 122.470 0.026 1 1596 162 162 GLU H H 8.317 0.007 1 1597 162 162 GLU HA H 4.175 0.004 1 1598 162 162 GLU HB2 H 2.024 0.010 2 1599 162 162 GLU HB3 H 2.065 0.014 2 1600 162 162 GLU HG2 H 2.307 0.008 1 1601 162 162 GLU HG3 H 2.307 0.008 1 1602 162 162 GLU C C 177.015 0.000 1 1603 162 162 GLU CA C 57.700 0.067 1 1604 162 162 GLU CB C 29.955 0.031 1 1605 162 162 GLU CG C 36.317 0.011 1 1606 162 162 GLU N N 118.796 0.083 1 1607 163 163 SER H H 8.153 0.009 1 1608 163 163 SER HA H 4.379 0.006 1 1609 163 163 SER HB2 H 3.936 0.010 2 1610 163 163 SER HB3 H 3.937 0.010 2 1611 163 163 SER C C 174.861 0.000 1 1612 163 163 SER CA C 59.413 0.058 1 1613 163 163 SER CB C 63.569 0.097 1 1614 163 163 SER N N 115.527 0.080 1 1615 164 164 ARG H H 8.052 0.008 1 1616 164 164 ARG HA H 4.324 0.010 1 1617 164 164 ARG HB2 H 1.798 0.003 2 1618 164 164 ARG HB3 H 1.917 0.002 2 1619 164 164 ARG HG2 H 1.631 0.003 2 1620 164 164 ARG HG3 H 1.693 0.003 2 1621 164 164 ARG HD2 H 3.178 0.005 1 1622 164 164 ARG HD3 H 3.178 0.005 1 1623 164 164 ARG CA C 56.755 0.022 1 1624 164 164 ARG CB C 30.636 0.060 1 1625 164 164 ARG CD C 43.550 0.000 1 1626 164 164 ARG N N 122.191 0.020 1 1627 165 165 LYS H H 8.153 0.006 1 1628 165 165 LYS HA H 4.254 0.005 1 1629 165 165 LYS HB2 H 1.814 0.009 2 1630 165 165 LYS HB3 H 1.863 0.017 2 1631 165 165 LYS HG2 H 1.507 0.010 2 1632 165 165 LYS HG3 H 1.436 0.007 2 1633 165 165 LYS HD2 H 1.685 0.007 1 1634 165 165 LYS HD3 H 1.685 0.007 1 1635 165 165 LYS HE2 H 2.975 0.004 1 1636 165 165 LYS HE3 H 2.975 0.004 1 1637 165 165 LYS CA C 57.334 0.052 1 1638 165 165 LYS CB C 32.996 0.036 1 1639 165 165 LYS CG C 25.068 0.053 1 1640 165 165 LYS CD C 29.317 0.003 1 1641 165 165 LYS CE C 42.321 0.058 1 1642 165 165 LYS N N 121.375 0.037 1 1643 166 166 GLY H H 8.467 0.004 1 1644 166 166 GLY HA2 H 3.984 0.011 1 1645 166 166 GLY HA3 H 3.984 0.011 1 1646 166 166 GLY C C 176.210 0.000 1 1647 166 166 GLY CA C 45.768 0.055 1 1648 166 166 GLY N N 109.574 0.117 1 1649 167 167 GLN H H 8.156 0.005 1 1650 167 167 GLN HA H 4.315 0.004 1 1651 167 167 GLN HB2 H 2.149 0.007 2 1652 167 167 GLN HB3 H 2.013 0.005 2 1653 167 167 GLN HG2 H 2.361 0.011 1 1654 167 167 GLN HG3 H 2.361 0.011 1 1655 167 167 GLN HE21 H 6.866 0.005 1 1656 167 167 GLN HE22 H 7.574 0.002 1 1657 167 167 GLN CA C 56.242 0.078 1 1658 167 167 GLN CB C 29.532 0.072 1 1659 167 167 GLN CG C 33.984 0.101 1 1660 167 167 GLN CD C 179.555 0.012 1 1661 167 167 GLN N N 119.816 0.030 1 1662 167 167 GLN NE2 N 112.097 0.224 1 1663 168 168 GLU H H 8.551 0.004 1 1664 168 168 GLU HA H 4.221 0.007 1 1665 168 168 GLU HB2 H 2.013 0.003 1 1666 168 168 GLU HB3 H 2.013 0.003 1 1667 168 168 GLU HG2 H 2.282 0.000 1 1668 168 168 GLU HG3 H 2.282 0.000 1 1669 168 168 GLU CA C 57.379 0.044 1 1670 168 168 GLU CB C 30.090 0.007 1 1671 168 168 GLU N N 121.814 0.021 1 1672 169 169 ARG H H 8.300 0.006 1 1673 169 169 ARG HA H 4.424 0.006 1 1674 169 169 ARG HB2 H 1.882 0.014 2 1675 169 169 ARG HB3 H 1.762 0.004 2 1676 169 169 ARG HG2 H 1.612 0.010 2 1677 169 169 ARG HG3 H 1.608 0.007 2 1678 169 169 ARG HD2 H 3.187 0.003 1 1679 169 169 ARG HD3 H 3.187 0.003 1 1680 169 169 ARG CA C 56.261 0.021 1 1681 169 169 ARG CB C 30.948 0.165 1 1682 169 169 ARG CG C 27.387 0.000 1 1683 169 169 ARG CD C 43.542 0.052 1 1684 169 169 ARG N N 121.365 0.014 1 1685 170 170 LEU H H 8.194 0.008 1 1686 170 170 LEU HA H 4.305 0.003 1 1687 170 170 LEU HB2 H 1.506 0.004 2 1688 170 170 LEU HB3 H 1.603 0.004 2 1689 170 170 LEU HG H 1.591 0.004 1 1690 170 170 LEU HD1 H 0.832 0.007 2 1691 170 170 LEU HD2 H 0.889 0.006 2 1692 170 170 LEU CA C 55.390 0.065 1 1693 170 170 LEU CB C 42.448 0.075 1 1694 170 170 LEU CG C 27.224 0.010 1 1695 170 170 LEU CD1 C 23.591 0.039 2 1696 170 170 LEU CD2 C 25.180 0.027 2 1697 170 170 LEU N N 123.133 0.027 1 stop_ save_ save_BCL-XL_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY' '13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY' '13C, 15N F2f 2D 1H-1H NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PHOTOSWITCHABLE BAK' _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 1003 3 CYS HA H 4.490 0.004 1 2 1003 3 CYS HB2 H 3.081 0.014 1 3 1003 3 CYS HB3 H 3.165 0.005 1 4 1004 4 VAL H H 7.550 0.007 1 5 1004 4 VAL HA H 3.437 0.008 1 6 1004 4 VAL HB H 1.960 0.009 1 7 1004 4 VAL HG1 H 0.963 0.006 2 8 1004 4 VAL HG2 H 0.648 0.006 2 9 1005 5 GLY H H 8.406 0.007 1 10 1005 5 GLY HA2 H 3.899 0.011 2 11 1005 5 GLY HA3 H 3.710 0.005 2 12 1006 6 ARG H H 7.703 0.005 1 13 1006 6 ARG HA H 3.843 0.007 1 14 1006 6 ARG HB2 H 1.819 0.009 2 15 1006 6 ARG HB3 H 1.727 0.010 2 16 1006 6 ARG HG2 H 1.654 0.011 2 17 1006 6 ARG HG3 H 1.728 0.009 2 18 1006 6 ARG HD2 H 3.164 0.009 2 19 1006 6 ARG HD3 H 3.261 0.007 2 20 1007 7 ALA H H 7.838 0.005 1 21 1007 7 ALA HA H 2.392 0.012 1 22 1007 7 ALA HB H 0.525 0.005 1 23 1008 8 LEU HA H 3.461 0.009 1 24 1008 8 LEU HG H 1.700 0.006 1 25 1008 8 LEU HD1 H 0.286 0.006 2 26 1008 8 LEU HD2 H 0.785 0.006 2 27 1009 9 ALA H H 7.614 0.011 1 28 1009 9 ALA HA H 3.516 0.014 1 29 1009 9 ALA HB H 1.307 0.008 1 30 1010 10 ALA H H 7.096 0.006 1 31 1010 10 ALA HA H 3.934 0.006 1 32 1010 10 ALA HB H 1.061 0.013 1 33 1011 11 PHE HD1 H 7.029 0.008 3 34 1011 11 PHE HD2 H 7.029 0.008 3 35 1011 11 PHE HE1 H 6.912 0.007 3 36 1011 11 PHE HE2 H 6.912 0.007 3 37 1011 11 PHE HZ H 6.021 0.008 1 38 1012 12 GLY H H 8.877 0.007 1 39 1012 12 GLY HA2 H 3.674 0.014 2 40 1012 12 GLY HA3 H 3.109 0.016 2 41 1013 13 ASP H H 8.572 0.008 1 42 1013 13 ASP HA H 4.414 0.005 1 43 1013 13 ASP HB2 H 2.825 0.010 2 44 1013 13 ASP HB3 H 2.656 0.008 2 45 1014 14 CYS H H 7.852 0.004 1 46 1014 14 CYS HA H 4.382 0.007 1 47 1014 14 CYS HB2 H 2.947 0.008 2 48 1014 14 CYS HB3 H 3.701 0.011 2 49 1015 15 ILE HA H 3.691 0.000 1 50 1015 15 ILE HB H 2.574 0.002 1 51 1015 15 ILE HG12 H 1.993 0.004 2 52 1015 15 ILE HG13 H 1.848 0.001 2 53 1015 15 ILE HG2 H 1.354 0.008 1 54 1015 15 ILE HD1 H 0.774 0.005 1 stop_ save_ save_BCL-XL_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY' '13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY' '13C, 15N F2f 2D 1H-1H NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 33B _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 1003 1 33B H11 H 3.418 0.010 1 2 1003 1 33B H12 H 3.729 0.004 1 3 1003 1 33B H13 H 7.911 0.005 1 4 1003 1 33B H14 H 8.443 0.007 1 5 1003 1 33B H15 H 8.302 0.003 1 6 1003 1 33B H21 H 3.815 0.001 1 7 1003 1 33B H22 H 3.743 0.000 1 8 1003 1 33B H3 H 10.461 0.003 1 9 1003 1 33B H5 H 8.301 0.003 1 10 1003 1 33B H7 H 7.873 0.002 1 11 1003 1 33B H8 H 8.682 0.006 1 stop_ save_