data_7061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of talin-PTB in complex with PIPKI ; _BMRB_accession_number 7061 _BMRB_flat_file_name bmr7061.str _Entry_type original _Submission_date 2006-04-10 _Accession_date 2006-04-12 _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 Kong X. . . 2 Wang X. . . 3 Misra S. . . 4 Qin J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 740 "13C chemical shifts" 441 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis for the Phosphorylation-regulated Focal Adhesion Targeting of Type Igamma Phosphatidylinositol Phosphate Kinase (PIPKIgamma) by Talin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16616931 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kong X. . . 2 Wang X. . . 3 Misra S. . . 4 Qin J. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 359 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 47 _Page_last 54 _Year 2006 _Details . loop_ _Keyword PIPKI 'PTB DOMAIN' TALIN stop_ save_ ################################## # Molecular system description # ################################## save_system_Talin-1 _Saveframe_category molecular_system _Mol_system_name Talin-1 _Abbreviation_common Talin-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Talin-1 $Talin-1 peptide $SWVXSPLH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Talin-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Talin-1 _Abbreviation_common Talin-1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; LKTYGVSFFLVKEKMKGKNK LVPRLLGITKECVMRVDEKT KEVIQEWSLTNIKRWAASPK SFTLDFGDYQDGYYSVQTTE GEQIAQLIAGYIDIILKKKK SKDHFG ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 THR 4 TYR 5 GLY 6 VAL 7 SER 8 PHE 9 PHE 10 LEU 11 VAL 12 LYS 13 GLU 14 LYS 15 MET 16 LYS 17 GLY 18 LYS 19 ASN 20 LYS 21 LEU 22 VAL 23 PRO 24 ARG 25 LEU 26 LEU 27 GLY 28 ILE 29 THR 30 LYS 31 GLU 32 CYS 33 VAL 34 MET 35 ARG 36 VAL 37 ASP 38 GLU 39 LYS 40 THR 41 LYS 42 GLU 43 VAL 44 ILE 45 GLN 46 GLU 47 TRP 48 SER 49 LEU 50 THR 51 ASN 52 ILE 53 LYS 54 ARG 55 TRP 56 ALA 57 ALA 58 SER 59 PRO 60 LYS 61 SER 62 PHE 63 THR 64 LEU 65 ASP 66 PHE 67 GLY 68 ASP 69 TYR 70 GLN 71 ASP 72 GLY 73 TYR 74 TYR 75 SER 76 VAL 77 GLN 78 THR 79 THR 80 GLU 81 GLY 82 GLU 83 GLN 84 ILE 85 ALA 86 GLN 87 LEU 88 ILE 89 ALA 90 GLY 91 TYR 92 ILE 93 ASP 94 ILE 95 ILE 96 LEU 97 LYS 98 LYS 99 LYS 100 LYS 101 SER 102 LYS 103 ASP 104 HIS 105 PHE 106 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 15792 talin-F2F3 95.28 201 100.00 100.00 1.35e-51 PDB 1MIX "Crystal Structure Of A Ferm Domain Of Talin" 90.57 206 100.00 100.00 3.29e-49 PDB 1MIZ "Crystal Structure Of An Integrin Beta3-Talin Chimera" 90.57 201 100.00 100.00 2.50e-49 PDB 1MK7 "Crystal Structure Of An Integrin Beta3-Talin Chimera" 90.57 192 100.00 100.00 3.27e-49 PDB 1MK9 "Crystal Structure Of An Integrin Beta3-Talin Chimera" 90.57 192 100.00 100.00 3.27e-49 PDB 1Y19 "Structural Basis For Phosphatidylinositol Phosphate Kinase Type I-Gamma Binding To Talin At Focal Adhesions" 100.00 202 100.00 100.00 4.55e-55 PDB 2G35 "Nmr Structure Of Talin-Ptb In Complex With Pipki" 94.34 100 100.00 100.00 9.04e-51 PDB 2H7D "Solution Structure Of The Talin F3 Domain In Complex With A Chimeric Beta3 Integrin-Pip Kinase Peptide" 91.51 101 98.97 98.97 5.44e-48 PDB 2H7E "Solution Structure Of The Talin F3 Domain In Complex With A Chimeric Beta3 Integrin-Pip Kinase Peptide- Minimized Average Struc" 91.51 101 98.97 98.97 5.44e-48 PDB 2K00 "Solution Structure Of The Talin F3 In Complex With Layilin Cytodomain" 86.79 92 100.00 100.00 1.24e-46 PDB 2KGX "Haddock Structure Of The Talin F3 Domain In Complex With Talin 1655-1822" 85.85 91 98.90 98.90 5.49e-45 PDB 3IVF "Crystal Structure Of The Talin Head Ferm Domain" 90.57 371 100.00 100.00 2.34e-49 DBJ BAA82979 "KIAA1027 protein [Homo sapiens]" 100.00 2550 99.06 100.00 7.14e-57 DBJ BAC30516 "unnamed protein product [Mus musculus]" 89.62 300 100.00 100.00 4.92e-49 DBJ BAC65702 "mKIAA1027 protein [Mus musculus]" 100.00 2564 100.00 100.00 2.65e-57 DBJ BAE27781 "unnamed protein product [Mus musculus]" 100.00 2541 100.00 100.00 2.74e-57 DBJ BAG09941 "talin-1 [synthetic construct]" 100.00 2541 99.06 100.00 7.08e-57 EMBL CAA39588 "talin [Mus musculus]" 100.00 2541 100.00 100.00 2.65e-57 EMBL CAI10978 "talin 1 [Homo sapiens]" 100.00 2429 99.06 100.00 7.76e-57 EMBL CAM17190 "talin 1 [Mus musculus]" 100.00 2541 100.00 100.00 2.69e-57 GB AAD13152 "talin [Homo sapiens]" 100.00 2541 99.06 100.00 6.85e-57 GB AAF23322 "talin [Homo sapiens]" 100.00 2541 99.06 100.00 6.85e-57 GB AAF27330 "talin [Homo sapiens]" 100.00 2540 99.06 100.00 7.08e-57 GB AAH42923 "Talin 1 [Homo sapiens]" 100.00 2541 99.06 100.00 7.08e-57 GB AAI21760 "Tln1 protein [Danio rerio]" 94.34 405 99.00 99.00 5.62e-50 PRF 1617167A talin 100.00 2541 100.00 100.00 2.65e-57 REF NP_001034114 "talin-1 [Rattus norvegicus]" 100.00 2541 100.00 100.00 2.41e-57 REF NP_006280 "talin-1 [Homo sapiens]" 100.00 2541 99.06 100.00 7.08e-57 REF NP_035732 "talin-1 [Mus musculus]" 100.00 2541 100.00 100.00 2.69e-57 REF NP_989854 "talin-1 [Gallus gallus]" 100.00 2541 100.00 100.00 1.27e-56 REF XP_001084941 "PREDICTED: talin-1 [Macaca mulatta]" 100.00 2428 99.06 100.00 7.70e-57 SP P26039 "RecName: Full=Talin-1" 100.00 2541 100.00 100.00 2.65e-57 SP P54939 "RecName: Full=Talin-1" 100.00 2541 100.00 100.00 1.27e-56 SP Q9Y490 "RecName: Full=Talin-1" 100.00 2541 99.06 100.00 7.08e-57 stop_ save_ save_SWVXSPLH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SWVXSPLH _Abbreviation_common SWVXSPLH _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 8 _Mol_residue_sequence SWVXSPLH loop_ _Residue_seq_code _Residue_label 1 SER 2 TRP 3 VAL 4 PTR 5 SER 6 PRO 7 LEU 8 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 12:29:47 2011 ; 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 $Talin-1 Mouse 10090 Eukaryota Metazoa . . $SWVXSPLH . . . . . . 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 $Talin-1 'recombinant technology' . . . . . $SWVXSPLH '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 $Talin-1 1 mM '[U-13C; U-15N]' $SWVXSPLH 1 mM . 'phosphate buffer' 20 mM . Ca2+ 5 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'edited NOESY' _Sample_label $sample_1 save_ save_filtered_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Talin-1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 LEU H H 7.3200 . . 2 . 1 LEU HA H 4.2700 . . 3 . 1 LEU HB2 H -0.1000 . . 4 . 1 LEU HB3 H 0.6000 . . 5 . 1 LEU HG H 1.2200 . . 6 . 1 LEU HD1 H 0.0500 . . 7 . 1 LEU HD2 H 0.3700 . . 8 . 1 LEU CA C 56.2300 . . 9 . 1 LEU CB C 41.3800 . . 10 . 1 LEU CG C 26.0900 . . 11 . 1 LEU CD1 C 24.6200 . . 12 . 1 LEU CD2 C 21.6700 . . 13 . 1 LEU N N 120.4000 . . 14 . 2 LYS H H 8.5000 . . 15 . 2 LYS HA H 4.2200 . . 16 . 2 LYS HB2 H 1.8000 . . 17 . 2 LYS HB3 H 1.8800 . . 18 . 2 LYS HG2 H 1.4400 . . 19 . 2 LYS HG3 H 1.4400 . . 20 . 2 LYS HD2 H 1.6700 . . 21 . 2 LYS HD3 H 1.6700 . . 22 . 2 LYS HE2 H 2.9800 . . 23 . 2 LYS HE3 H 2.9800 . . 24 . 2 LYS CA C 56.7400 . . 25 . 2 LYS CB C 32.3900 . . 26 . 2 LYS CG C 24.5000 . . 27 . 2 LYS CD C 28.9200 . . 28 . 2 LYS CE C 42.1900 . . 29 . 2 LYS N N 120.6600 . . 30 . 3 THR H H 7.9200 . . 31 . 3 THR HA H 4.2500 . . 32 . 3 THR HB H 4.2300 . . 33 . 3 THR HG2 H 1.1200 . . 34 . 3 THR CA C 61.5600 . . 35 . 3 THR CB C 69.4000 . . 36 . 3 THR CG2 C 21.5500 . . 37 . 3 THR N N 112.5300 . . 38 . 4 TYR H H 7.9800 . . 39 . 4 TYR HA H 4.5700 . . 40 . 4 TYR HB2 H 3.0500 . . 41 . 4 TYR HB3 H 2.9600 . . 42 . 4 TYR HD1 H 7.1000 . . 43 . 4 TYR HD2 H 7.1000 . . 44 . 4 TYR HE1 H 6.7800 . . 45 . 4 TYR HE2 H 6.7800 . . 46 . 4 TYR CA C 57.9300 . . 47 . 4 TYR CB C 38.5100 . . 48 . 4 TYR CD1 C 132.6700 . . 49 . 4 TYR CD2 C 132.6700 . . 50 . 4 TYR CE1 C 117.8700 . . 51 . 4 TYR CE2 C 117.8700 . . 52 . 4 TYR N N 122.8800 . . 53 . 5 GLY H H 8.3500 . . 54 . 5 GLY HA2 H 3.8000 . . 55 . 5 GLY HA3 H 3.8000 . . 56 . 5 GLY CA C 45.3200 . . 57 . 5 GLY N N 111.4200 . . 58 . 6 VAL H H 7.6500 . . 59 . 6 VAL HA H 4.0800 . . 60 . 6 VAL HB H 1.5400 . . 61 . 6 VAL HG1 H 0.0800 . . 62 . 6 VAL HG2 H 0.3600 . . 63 . 6 VAL CA C 60.7000 . . 64 . 6 VAL CB C 33.3200 . . 65 . 6 VAL CG1 C 20.3700 . . 66 . 6 VAL CG2 C 20.3700 . . 67 . 6 VAL N N 120.8300 . . 68 . 7 SER H H 8.0000 . . 69 . 7 SER HA H 4.5600 . . 70 . 7 SER HB2 H 3.6500 . . 71 . 7 SER HB3 H 3.6500 . . 72 . 7 SER CA C 57.5500 . . 73 . 7 SER CB C 63.9400 . . 74 . 7 SER N N 123.3500 . . 75 . 8 PHE H H 8.5600 . . 76 . 8 PHE HA H 5.6300 . . 77 . 8 PHE HB2 H 2.7800 . . 78 . 8 PHE HB3 H 2.7800 . . 79 . 8 PHE HD1 H 6.7500 . . 80 . 8 PHE HD2 H 6.7500 . . 81 . 8 PHE HE1 H 7.1700 . . 82 . 8 PHE HE2 H 7.1700 . . 83 . 8 PHE HZ H 7.2700 . . 84 . 8 PHE CA C 57.1400 . . 85 . 8 PHE CB C 42.6700 . . 86 . 8 PHE CD1 C 131.3200 . . 87 . 8 PHE CD2 C 131.3200 . . 88 . 8 PHE CE1 C 129.4800 . . 89 . 8 PHE CE2 C 129.4800 . . 90 . 8 PHE CZ C 130.9500 . . 91 . 8 PHE N N 122.7500 . . 92 . 9 PHE H H 9.2000 . . 93 . 9 PHE HA H 4.6300 . . 94 . 9 PHE HB2 H 2.7000 . . 95 . 9 PHE HB3 H 3.0600 . . 96 . 9 PHE HD1 H 7.2000 . . 97 . 9 PHE HD2 H 7.2000 . . 98 . 9 PHE HE1 H 6.9700 . . 99 . 9 PHE HE2 H 6.9700 . . 100 . 9 PHE HZ H 7.1700 . . 101 . 9 PHE CA C 56.7600 . . 102 . 9 PHE CB C 41.7800 . . 103 . 9 PHE CD1 C 132.1000 . . 104 . 9 PHE CD2 C 132.1000 . . 105 . 9 PHE CE1 C 130.5400 . . 106 . 9 PHE CE2 C 130.5400 . . 107 . 9 PHE CZ C 130.9500 . . 108 . 9 PHE N N 120.1800 . . 109 . 10 LEU H H 9.4600 . . 110 . 10 LEU HA H 4.9400 . . 111 . 10 LEU HB2 H 1.4300 . . 112 . 10 LEU HB3 H 2.0200 . . 113 . 10 LEU HG H 1.5700 . . 114 . 10 LEU HD1 H 0.9200 . . 115 . 10 LEU HD2 H 0.9200 . . 116 . 10 LEU CA C 55.3400 . . 117 . 10 LEU CB C 41.3800 . . 118 . 10 LEU CG C 25.7000 . . 119 . 10 LEU CD1 C 25.2500 . . 120 . 10 LEU CD2 C 22.9100 . . 121 . 10 LEU N N 127.6100 . . 122 . 11 VAL H H 9.3300 . . 123 . 11 VAL HA H 5.1100 . . 124 . 11 VAL HB H 2.2100 . . 125 . 11 VAL HG1 H 0.9300 . . 126 . 11 VAL HG2 H 0.9300 . . 127 . 11 VAL CA C 58.7000 . . 128 . 11 VAL CB C 35.3400 . . 129 . 11 VAL CG1 C 18.4900 . . 130 . 11 VAL CG2 C 21.0000 . . 131 . 11 VAL N N 124.1000 . . 132 . 12 LYS H H 8.3400 . . 133 . 12 LYS HA H 5.2500 . . 134 . 12 LYS HB2 H 1.5600 . . 135 . 12 LYS HB3 H 1.7100 . . 136 . 12 LYS HG2 H 1.1900 . . 137 . 12 LYS HG3 H 1.1900 . . 138 . 12 LYS HD2 H 1.5600 . . 139 . 12 LYS HD3 H 1.5600 . . 140 . 12 LYS HE2 H 2.8600 . . 141 . 12 LYS HE3 H 2.8600 . . 142 . 12 LYS CA C 54.9500 . . 143 . 12 LYS CB C 36.1300 . . 144 . 12 LYS CG C 25.4800 . . 145 . 12 LYS CD C 29.4500 . . 146 . 12 LYS CE C 44.6000 . . 147 . 12 LYS N N 116.7200 . . 148 . 13 GLU H H 9.1900 . . 149 . 13 GLU HA H 4.7700 . . 150 . 13 GLU HB2 H 2.0800 . . 151 . 13 GLU HB3 H 2.1400 . . 152 . 13 GLU HG2 H 2.3400 . . 153 . 13 GLU HG3 H 2.4700 . . 154 . 13 GLU CA C 53.9800 . . 155 . 13 GLU CB C 33.0700 . . 156 . 13 GLU CG C 36.2700 . . 157 . 13 GLU N N 123.1000 . . 158 . 14 LYS H H 8.8400 . . 159 . 14 LYS HA H 4.6500 . . 160 . 14 LYS HB2 H 1.5900 . . 161 . 14 LYS HB3 H 1.8200 . . 162 . 14 LYS HG2 H 1.3500 . . 163 . 14 LYS HG3 H 1.5200 . . 164 . 14 LYS HD2 H 0.0300 . . 165 . 14 LYS HD3 H 0.9600 . . 166 . 14 LYS HE2 H 2.7700 . . 167 . 14 LYS HE3 H 2.7700 . . 168 . 14 LYS CA C 55.7100 . . 169 . 14 LYS CB C 33.0400 . . 170 . 14 LYS CG C 24.6100 . . 171 . 14 LYS CD C 29.0300 . . 172 . 14 LYS CE C 42.1000 . . 173 . 14 LYS N N 124.2300 . . 174 . 15 MET H H 8.9100 . . 175 . 15 MET HA H 4.6200 . . 176 . 15 MET HB2 H 2.1000 . . 177 . 15 MET HB3 H 1.9000 . . 178 . 15 MET HG2 H 2.5900 . . 179 . 15 MET HG3 H 2.5900 . . 180 . 15 MET HE H 1.8000 . . 181 . 15 MET CA C 54.7300 . . 182 . 15 MET CB C 34.3200 . . 183 . 15 MET CG C 32.1900 . . 184 . 15 MET CE C 16.2000 . . 185 . 15 MET N N 127.0900 . . 186 . 16 LYS H H 8.6700 . . 187 . 16 LYS HA H 4.1500 . . 188 . 16 LYS HB2 H 1.8500 . . 189 . 16 LYS HB3 H 1.9200 . . 190 . 16 LYS HG2 H 1.4400 . . 191 . 16 LYS HG3 H 1.5500 . . 192 . 16 LYS HD2 H 1.6700 . . 193 . 16 LYS HD3 H 1.7600 . . 194 . 16 LYS HE2 H 3.0100 . . 195 . 16 LYS HE3 H 3.0100 . . 196 . 16 LYS CA C 57.9300 . . 197 . 16 LYS CB C 32.2700 . . 198 . 16 LYS CG C 24.6700 . . 199 . 16 LYS CD C 29.1700 . . 200 . 16 LYS CE C 42.3900 . . 201 . 16 LYS N N 125.2800 . . 202 . 17 GLY H H 8.9300 . . 203 . 17 GLY HA2 H 3.7800 . . 204 . 17 GLY HA3 H 4.1700 . . 205 . 17 GLY CA C 45.4700 . . 206 . 17 GLY N N 113.4100 . . 207 . 18 LYS H H 7.7100 . . 208 . 18 LYS HA H 4.6400 . . 209 . 18 LYS HB2 H 1.9000 . . 210 . 18 LYS HB3 H 1.7400 . . 211 . 18 LYS HG2 H 1.3600 . . 212 . 18 LYS HG3 H 1.4300 . . 213 . 18 LYS HD2 H 1.6700 . . 214 . 18 LYS HD3 H 1.7200 . . 215 . 18 LYS HE2 H 2.9900 . . 216 . 18 LYS HE3 H 2.9900 . . 217 . 18 LYS CA C 54.6000 . . 218 . 18 LYS CB C 34.9000 . . 219 . 18 LYS CG C 24.6900 . . 220 . 18 LYS CD C 28.8100 . . 221 . 18 LYS CE C 42.4500 . . 222 . 18 LYS N N 118.9200 . . 223 . 19 ASN HA H 4.7000 . . 224 . 19 ASN HB2 H 2.8800 . . 225 . 19 ASN HB3 H 2.7600 . . 226 . 19 ASN HD21 H 6.9300 . . 227 . 19 ASN HD22 H 7.6400 . . 228 . 19 ASN CA C 53.2400 . . 229 . 19 ASN CB C 37.9700 . . 230 . 19 ASN ND2 N 113.2300 . . 231 . 20 LYS H H 7.4700 . . 232 . 20 LYS HA H 4.4800 . . 233 . 20 LYS HB2 H 1.7000 . . 234 . 20 LYS HB3 H 1.7600 . . 235 . 20 LYS HG2 H 1.4000 . . 236 . 20 LYS HG3 H 1.4000 . . 237 . 20 LYS HD2 H 1.7000 . . 238 . 20 LYS HD3 H 1.7000 . . 239 . 20 LYS HE2 H 2.9900 . . 240 . 20 LYS HE3 H 2.9900 . . 241 . 20 LYS CA C 55.3700 . . 242 . 20 LYS CB C 34.6900 . . 243 . 20 LYS CG C 24.5800 . . 244 . 20 LYS CD C 29.0200 . . 245 . 20 LYS CE C 42.2800 . . 246 . 20 LYS N N 119.6500 . . 247 . 21 LEU H H 8.4800 . . 248 . 21 LEU HA H 4.9600 . . 249 . 21 LEU HB2 H 1.6800 . . 250 . 21 LEU HB3 H 1.6800 . . 251 . 21 LEU HG H 1.2200 . . 252 . 21 LEU HD1 H 0.8600 . . 253 . 21 LEU HD2 H 0.7100 . . 254 . 21 LEU CA C 54.0300 . . 255 . 21 LEU CB C 43.6700 . . 256 . 21 LEU CG C 27.0200 . . 257 . 21 LEU CD1 C 25.7200 . . 258 . 21 LEU CD2 C 23.3800 . . 259 . 21 LEU N N 124.3400 . . 260 . 22 VAL H H 9.2900 . . 261 . 22 VAL HA H 4.7800 . . 262 . 22 VAL HB H 2.1800 . . 263 . 22 VAL HG1 H 1.0100 . . 264 . 22 VAL HG2 H 1.0100 . . 265 . 22 VAL CA C 58.5000 . . 266 . 22 VAL CB C 34.8300 . . 267 . 22 VAL CG1 C 19.4600 . . 268 . 22 VAL CG2 C 20.7100 . . 269 . 22 VAL N N 122.0900 . . 270 . 23 PRO HA H 5.0800 . . 271 . 23 PRO HB2 H 2.2500 . . 272 . 23 PRO HB3 H 1.9400 . . 273 . 23 PRO HG2 H 1.9200 . . 274 . 23 PRO HG3 H 2.2400 . . 275 . 23 PRO HD2 H 3.8700 . . 276 . 23 PRO HD3 H 3.9300 . . 277 . 23 PRO CA C 62.3300 . . 278 . 23 PRO CB C 32.4900 . . 279 . 23 PRO CG C 27.8900 . . 280 . 23 PRO CD C 50.9500 . . 281 . 24 ARG H H 9.1500 . . 282 . 24 ARG HA H 4.4900 . . 283 . 24 ARG HB2 H 1.7000 . . 284 . 24 ARG HB3 H 1.7800 . . 285 . 24 ARG HG2 H 1.6200 . . 286 . 24 ARG HG3 H 1.7700 . . 287 . 24 ARG HD2 H 2.9000 . . 288 . 24 ARG HD3 H 3.6600 . . 289 . 24 ARG HE H 7.2000 . . 290 . 24 ARG CA C 53.7500 . . 291 . 24 ARG CB C 34.3200 . . 292 . 24 ARG CG C 25.7000 . . 293 . 24 ARG CD C 42.5500 . . 294 . 24 ARG N N 123.5800 . . 295 . 24 ARG NE N 85.1300 . . 296 . 25 LEU H H 8.3600 . . 297 . 25 LEU HA H 5.3200 . . 298 . 25 LEU HB2 H 1.0900 . . 299 . 25 LEU HB3 H 1.6000 . . 300 . 25 LEU HG H 1.3300 . . 301 . 25 LEU HD1 H 0.3700 . . 302 . 25 LEU HD2 H 0.6900 . . 303 . 25 LEU CA C 53.7500 . . 304 . 25 LEU CB C 43.5700 . . 305 . 25 LEU CG C 26.9900 . . 306 . 25 LEU CD1 C 25.4000 . . 307 . 25 LEU CD2 C 23.1200 . . 308 . 25 LEU N N 121.9500 . . 309 . 26 LEU H H 9.7200 . . 310 . 26 LEU HA H 5.5700 . . 311 . 26 LEU HB2 H 1.5900 . . 312 . 26 LEU HB3 H 2.1500 . . 313 . 26 LEU HG H 1.6500 . . 314 . 26 LEU HD1 H 0.9400 . . 315 . 26 LEU HD2 H 1.2300 . . 316 . 26 LEU CA C 53.3700 . . 317 . 26 LEU CB C 45.4900 . . 318 . 26 LEU CG C 27.7700 . . 319 . 26 LEU CD1 C 26.4200 . . 320 . 26 LEU CD2 C 24.8500 . . 321 . 26 LEU N N 127.2000 . . 322 . 27 GLY H H 9.8100 . . 323 . 27 GLY HA2 H 2.8800 . . 324 . 27 GLY HA3 H 5.2500 . . 325 . 27 GLY CA C 44.5700 . . 326 . 27 GLY N N 113.6700 . . 327 . 28 ILE H H 8.8500 . . 328 . 28 ILE HA H 5.0300 . . 329 . 28 ILE HB H 1.9600 . . 330 . 28 ILE HG12 H 1.3900 . . 331 . 28 ILE HG13 H 1.5300 . . 332 . 28 ILE HG2 H 1.0500 . . 333 . 28 ILE HD1 H 0.8300 . . 334 . 28 ILE CA C 60.0700 . . 335 . 28 ILE CB C 40.1400 . . 336 . 28 ILE CG1 C 28.0800 . . 337 . 28 ILE CG2 C 18.6900 . . 338 . 28 ILE CD1 C 13.9300 . . 339 . 28 ILE N N 123.6000 . . 340 . 29 THR H H 9.2300 . . 341 . 29 THR HA H 4.8600 . . 342 . 29 THR HB H 4.5900 . . 343 . 29 THR HG2 H 1.0800 . . 344 . 29 THR CA C 58.3200 . . 345 . 29 THR CB C 71.8200 . . 346 . 29 THR CG2 C 22.4100 . . 347 . 29 THR N N 121.6600 . . 348 . 30 LYS H H 7.8700 . . 349 . 30 LYS HA H 4.2200 . . 350 . 30 LYS HB2 H 1.7000 . . 351 . 30 LYS HB3 H 1.7000 . . 352 . 30 LYS HG2 H 1.3600 . . 353 . 30 LYS HG3 H 1.5700 . . 354 . 30 LYS HD2 H 0.0300 . . 355 . 30 LYS HD3 H 0.9600 . . 356 . 30 LYS HE2 H 2.9700 . . 357 . 30 LYS HE3 H 2.9700 . . 358 . 30 LYS CA C 57.3700 . . 359 . 30 LYS CB C 32.1200 . . 360 . 30 LYS CG C 24.6400 . . 361 . 30 LYS CD C 28.4900 . . 362 . 30 LYS CE C 42.1800 . . 363 . 30 LYS N N 112.1900 . . 364 . 31 GLU H H 7.9100 . . 365 . 31 GLU HA H 4.5700 . . 366 . 31 GLU HB2 H 1.8200 . . 367 . 31 GLU HB3 H 1.8200 . . 368 . 31 GLU HG2 H 2.1500 . . 369 . 31 GLU HG3 H 2.1500 . . 370 . 31 GLU CA C 56.6500 . . 371 . 31 GLU CB C 33.2400 . . 372 . 31 GLU CG C 36.4100 . . 373 . 31 GLU N N 112.9500 . . 374 . 32 CYS H H 8.1800 . . 375 . 32 CYS HA H 5.4400 . . 376 . 32 CYS HB2 H 2.9600 . . 377 . 32 CYS HB3 H 2.7800 . . 378 . 32 CYS CA C 56.7600 . . 379 . 32 CYS CB C 32.4400 . . 380 . 32 CYS N N 119.1100 . . 381 . 33 VAL H H 8.9000 . . 382 . 33 VAL HA H 5.1200 . . 383 . 33 VAL HB H 2.2000 . . 384 . 33 VAL HG1 H 1.1800 . . 385 . 33 VAL HG2 H 1.1100 . . 386 . 33 VAL CA C 60.5500 . . 387 . 33 VAL CB C 34.6700 . . 388 . 33 VAL CG1 C 21.9000 . . 389 . 33 VAL CG2 C 22.1100 . . 390 . 33 VAL N N 117.8500 . . 391 . 34 MET H H 9.8100 . . 392 . 34 MET HA H 5.3600 . . 393 . 34 MET HB2 H 1.8400 . . 394 . 34 MET HB3 H 1.8400 . . 395 . 34 MET HG2 H 2.4400 . . 396 . 34 MET HG3 H 2.4400 . . 397 . 34 MET HE H 2.0400 . . 398 . 34 MET CA C 54.1100 . . 399 . 34 MET CB C 37.3800 . . 400 . 34 MET CG C 31.3500 . . 401 . 34 MET CE C 16.8900 . . 402 . 34 MET N N 122.9300 . . 403 . 35 ARG H H 8.8000 . . 404 . 35 ARG HA H 4.9900 . . 405 . 35 ARG HB2 H 1.5100 . . 406 . 35 ARG HB3 H 1.6900 . . 407 . 35 ARG HG2 H 1.6900 . . 408 . 35 ARG HG3 H 1.6900 . . 409 . 35 ARG HD2 H 3.0600 . . 410 . 35 ARG HD3 H 3.0600 . . 411 . 35 ARG HE H 8.8400 . . 412 . 35 ARG CA C 55.3200 . . 413 . 35 ARG CB C 33.1500 . . 414 . 35 ARG CG C 27.0500 . . 415 . 35 ARG CD C 44.5900 . . 416 . 35 ARG N N 123.2100 . . 417 . 35 ARG NE N 85.4200 . . 418 . 36 VAL H H 9.4200 . . 419 . 36 VAL HA H 4.8200 . . 420 . 36 VAL HB H 2.0100 . . 421 . 36 VAL HG1 H 0.6500 . . 422 . 36 VAL HG2 H 0.9800 . . 423 . 36 VAL CA C 60.5400 . . 424 . 36 VAL CB C 35.3200 . . 425 . 36 VAL CG1 C 20.4000 . . 426 . 36 VAL CG2 C 22.7300 . . 427 . 36 VAL N N 126.5300 . . 428 . 37 ASP H H 8.7100 . . 429 . 37 ASP HA H 4.5500 . . 430 . 37 ASP HB2 H 2.4600 . . 431 . 37 ASP HB3 H 3.0700 . . 432 . 37 ASP CA C 55.0200 . . 433 . 37 ASP CB C 43.6100 . . 434 . 37 ASP N N 128.0700 . . 435 . 38 GLU H H 9.2200 . . 436 . 38 GLU HA H 3.7500 . . 437 . 38 GLU HB2 H 1.8200 . . 438 . 38 GLU HB3 H 1.9100 . . 439 . 38 GLU HG2 H 2.1500 . . 440 . 38 GLU HG3 H 2.1500 . . 441 . 38 GLU CA C 58.8600 . . 442 . 38 GLU CB C 29.3600 . . 443 . 38 GLU CG C 34.9400 . . 444 . 38 GLU N N 128.8300 . . 445 . 39 LYS H H 8.4900 . . 446 . 39 LYS HA H 4.2700 . . 447 . 39 LYS HB2 H 1.9000 . . 448 . 39 LYS HB3 H 1.9900 . . 449 . 39 LYS HG2 H 1.3400 . . 450 . 39 LYS HG3 H 1.4800 . . 451 . 39 LYS HD2 H 1.6900 . . 452 . 39 LYS HD3 H 1.6900 . . 453 . 39 LYS HE2 H 2.9800 . . 454 . 39 LYS HE3 H 2.9800 . . 455 . 39 LYS CA C 57.7800 . . 456 . 39 LYS CB C 33.1300 . . 457 . 39 LYS CG C 24.8400 . . 458 . 39 LYS CD C 28.6500 . . 459 . 39 LYS CE C 42.1800 . . 460 . 39 LYS N N 118.0600 . . 461 . 40 THR H H 8.4400 . . 462 . 40 THR HA H 4.2300 . . 463 . 40 THR HB H 4.3400 . . 464 . 40 THR HG2 H 1.1600 . . 465 . 40 THR CA C 61.8700 . . 466 . 40 THR CB C 70.1000 . . 467 . 40 THR CG2 C 21.2400 . . 468 . 40 THR N N 109.0300 . . 469 . 41 LYS H H 7.9500 . . 470 . 41 LYS HA H 3.8100 . . 471 . 41 LYS HB2 H 1.1700 . . 472 . 41 LYS HB3 H 1.3500 . . 473 . 41 LYS HG2 H 0.9900 . . 474 . 41 LYS HG3 H 0.9900 . . 475 . 41 LYS HD2 H 0.0300 . . 476 . 41 LYS HD3 H 0.9600 . . 477 . 41 LYS HE2 H 2.6500 . . 478 . 41 LYS HE3 H 2.6500 . . 479 . 41 LYS CA C 57.0100 . . 480 . 41 LYS CB C 28.3900 . . 481 . 41 LYS CG C 25.3700 . . 482 . 41 LYS CD C 28.4900 . . 483 . 41 LYS CE C 42.3700 . . 484 . 41 LYS N N 115.2800 . . 485 . 42 GLU H H 7.5900 . . 486 . 42 GLU HA H 4.1500 . . 487 . 42 GLU HB2 H 1.8100 . . 488 . 42 GLU HB3 H 1.8100 . . 489 . 42 GLU HG2 H 2.1800 . . 490 . 42 GLU HG3 H 2.0400 . . 491 . 42 GLU CA C 56.1500 . . 492 . 42 GLU CB C 30.9000 . . 493 . 42 GLU CG C 36.1900 . . 494 . 42 GLU N N 118.6300 . . 495 . 43 VAL H H 8.8100 . . 496 . 43 VAL HA H 3.9000 . . 497 . 43 VAL HB H 2.0200 . . 498 . 43 VAL HG1 H 0.7500 . . 499 . 43 VAL HG2 H 1.0400 . . 500 . 43 VAL CA C 63.5500 . . 501 . 43 VAL CB C 31.6200 . . 502 . 43 VAL CG1 C 21.5100 . . 503 . 43 VAL CG2 C 21.8400 . . 504 . 43 VAL N N 125.3200 . . 505 . 44 ILE H H 9.0300 . . 506 . 44 ILE HA H 3.9600 . . 507 . 44 ILE HB H 1.5000 . . 508 . 44 ILE HG12 H -0.2800 . . 509 . 44 ILE HG13 H 0.9900 . . 510 . 44 ILE HG2 H 0.8500 . . 511 . 44 ILE HD1 H 0.7700 . . 512 . 44 ILE CA C 62.5600 . . 513 . 44 ILE CB C 39.2900 . . 514 . 44 ILE CG1 C 26.2800 . . 515 . 44 ILE CG2 C 17.0700 . . 516 . 44 ILE CD1 C 13.4600 . . 517 . 44 ILE N N 129.5000 . . 518 . 45 GLN H H 7.4300 . . 519 . 45 GLN HA H 4.1300 . . 520 . 45 GLN HB2 H 0.9800 . . 521 . 45 GLN HB3 H 0.9800 . . 522 . 45 GLN HG2 H 1.6400 . . 523 . 45 GLN HG3 H 0.7700 . . 524 . 45 GLN HE21 H 6.6600 . . 525 . 45 GLN HE22 H 7.0500 . . 526 . 45 GLN CA C 55.2100 . . 527 . 45 GLN CB C 32.1700 . . 528 . 45 GLN CG C 32.6400 . . 529 . 45 GLN N N 118.0400 . . 530 . 45 GLN NE2 N 110.9600 . . 531 . 46 GLU H H 8.1300 . . 532 . 46 GLU HA H 4.9600 . . 533 . 46 GLU HB2 H 1.7500 . . 534 . 46 GLU HB3 H 1.7500 . . 535 . 46 GLU HG2 H 1.9200 . . 536 . 46 GLU HG3 H 1.9200 . . 537 . 46 GLU CA C 54.3100 . . 538 . 46 GLU CB C 33.8800 . . 539 . 46 GLU CG C 35.8500 . . 540 . 46 GLU N N 122.9800 . . 541 . 47 TRP H H 9.3200 . . 542 . 47 TRP HA H 4.8500 . . 543 . 47 TRP HB2 H 2.7500 . . 544 . 47 TRP HB3 H 2.7500 . . 545 . 47 TRP HD1 H 6.3400 . . 546 . 47 TRP HE1 H 9.0500 . . 547 . 47 TRP HE3 H 7.3800 . . 548 . 47 TRP HZ2 H 6.9100 . . 549 . 47 TRP HZ3 H 7.0300 . . 550 . 47 TRP HH2 H 7.0820 . . 551 . 47 TRP CA C 56.8300 . . 552 . 47 TRP CB C 33.0800 . . 553 . 47 TRP CD1 C 126.5500 . . 554 . 47 TRP CE3 C 121.4200 . . 555 . 47 TRP CZ2 C 114.9100 . . 556 . 47 TRP CZ3 C 121.7600 . . 557 . 47 TRP CH2 C 124.6900 . . 558 . 47 TRP N N 122.3000 . . 559 . 47 TRP NE1 N 129.1200 . . 560 . 48 SER H H 8.7100 . . 561 . 48 SER HA H 4.7300 . . 562 . 48 SER HB2 H 3.8900 . . 563 . 48 SER HB3 H 4.0100 . . 564 . 48 SER CA C 57.9900 . . 565 . 48 SER CB C 63.1300 . . 566 . 48 SER N N 117.5600 . . 567 . 49 LEU H H 8.3900 . . 568 . 49 LEU HA H 4.1000 . . 569 . 49 LEU HB2 H 1.6200 . . 570 . 49 LEU HB3 H 1.6200 . . 571 . 49 LEU HG H 1.3500 . . 572 . 49 LEU HD1 H 0.8600 . . 573 . 49 LEU HD2 H 0.3700 . . 574 . 49 LEU CA C 57.9000 . . 575 . 49 LEU CB C 41.6000 . . 576 . 49 LEU CG C 26.7900 . . 577 . 49 LEU CD1 C 23.7200 . . 578 . 49 LEU CD2 C 21.6700 . . 579 . 49 LEU N N 126.0900 . . 580 . 50 THR H H 7.9700 . . 581 . 50 THR HA H 4.0200 . . 582 . 50 THR HB H 4.4300 . . 583 . 50 THR HG2 H 1.3000 . . 584 . 50 THR CA C 63.8600 . . 585 . 50 THR CB C 68.2200 . . 586 . 50 THR CG2 C 21.8700 . . 587 . 50 THR N N 106.9800 . . 588 . 51 ASN H H 7.8700 . . 589 . 51 ASN HA H 4.9000 . . 590 . 51 ASN HB2 H 3.0100 . . 591 . 51 ASN HB3 H 2.7700 . . 592 . 51 ASN HD21 H 6.8500 . . 593 . 51 ASN HD22 H 7.6400 . . 594 . 51 ASN CA C 53.4600 . . 595 . 51 ASN CB C 39.4600 . . 596 . 51 ASN N N 118.9400 . . 597 . 51 ASN ND2 N 112.4800 . . 598 . 52 ILE H H 7.1200 . . 599 . 52 ILE HA H 3.6600 . . 600 . 52 ILE HB H 1.9700 . . 601 . 52 ILE HG12 H 1.9800 . . 602 . 52 ILE HG13 H 1.9800 . . 603 . 52 ILE HG2 H 0.9200 . . 604 . 52 ILE HD1 H 0.8000 . . 605 . 52 ILE CA C 62.9900 . . 606 . 52 ILE CB C 39.4200 . . 607 . 52 ILE CG1 C 27.2100 . . 608 . 52 ILE CG2 C 18.5400 . . 609 . 52 ILE CD1 C 13.8900 . . 610 . 52 ILE N N 117.8600 . . 611 . 53 LYS H H 9.2900 . . 612 . 53 LYS HA H 4.2800 . . 613 . 53 LYS HB2 H 0.9900 . . 614 . 53 LYS HB3 H 1.4500 . . 615 . 53 LYS HG2 H 1.3500 . . 616 . 53 LYS HG3 H 1.4700 . . 617 . 53 LYS HD2 H 1.6700 . . 618 . 53 LYS HD3 H 1.6700 . . 619 . 53 LYS HE2 H 2.9900 . . 620 . 53 LYS HE3 H 2.9900 . . 621 . 53 LYS CA C 57.7600 . . 622 . 53 LYS CB C 34.0100 . . 623 . 53 LYS CG C 24.6400 . . 624 . 53 LYS CD C 28.9200 . . 625 . 53 LYS CE C 42.1900 . . 626 . 53 LYS N N 129.6600 . . 627 . 54 ARG H H 7.8500 . . 628 . 54 ARG HA H 4.8100 . . 629 . 54 ARG HB2 H 0.7800 . . 630 . 54 ARG HB3 H 1.0600 . . 631 . 54 ARG HG2 H 1.6200 . . 632 . 54 ARG HG3 H 1.7700 . . 633 . 54 ARG HD2 H 3.2600 . . 634 . 54 ARG HD3 H 3.3400 . . 635 . 54 ARG HE H 7.4700 . . 636 . 54 ARG CA C 54.0900 . . 637 . 54 ARG CB C 32.1600 . . 638 . 54 ARG CG C 25.3500 . . 639 . 54 ARG CD C 42.8000 . . 640 . 54 ARG N N 113.4100 . . 641 . 54 ARG NE N 84.6200 . . 642 . 55 TRP H H 8.7600 . . 643 . 55 TRP HA H 5.5800 . . 644 . 55 TRP HB2 H 3.0100 . . 645 . 55 TRP HB3 H 3.2200 . . 646 . 55 TRP HD1 H 6.8700 . . 647 . 55 TRP HE1 H 10.3900 . . 648 . 55 TRP HE3 H 7.3800 . . 649 . 55 TRP HZ2 H 7.4000 . . 650 . 55 TRP HZ3 H 7.0300 . . 651 . 55 TRP HH2 H 6.9600 . . 652 . 55 TRP CA C 56.0300 . . 653 . 55 TRP CB C 32.5500 . . 654 . 55 TRP CD1 C 126.5500 . . 655 . 55 TRP CE3 C 121.4200 . . 656 . 55 TRP CZ2 C 114.9100 . . 657 . 55 TRP CZ3 C 121.7600 . . 658 . 55 TRP CH2 C 124.6900 . . 659 . 55 TRP N N 117.6700 . . 660 . 55 TRP NE1 N 130.0200 . . 661 . 56 ALA H H 8.4000 . . 662 . 56 ALA HA H 4.6300 . . 663 . 56 ALA HB H 0.2000 . . 664 . 56 ALA CA C 51.1900 . . 665 . 56 ALA CB C 21.5000 . . 666 . 56 ALA N N 119.8300 . . 667 . 57 ALA H H 9.2100 . . 668 . 57 ALA HA H 5.1300 . . 669 . 57 ALA HB H 1.4000 . . 670 . 57 ALA CA C 50.6600 . . 671 . 57 ALA CB C 21.3200 . . 672 . 57 ALA N N 127.0600 . . 673 . 58 SER H H 8.9400 . . 674 . 58 SER HA H 5.0600 . . 675 . 58 SER HB2 H 3.6900 . . 676 . 58 SER HB3 H 4.2800 . . 677 . 58 SER CA C 56.6800 . . 678 . 58 SER CB C 65.1000 . . 679 . 58 SER N N 121.8100 . . 680 . 59 PRO HA H 4.5500 . . 681 . 59 PRO HB2 H 1.8400 . . 682 . 59 PRO HB3 H 1.8400 . . 683 . 59 PRO HG2 H 1.9900 . . 684 . 59 PRO HG3 H 2.1300 . . 685 . 59 PRO HD2 H 3.7300 . . 686 . 59 PRO HD3 H 3.9000 . . 687 . 59 PRO CA C 65.1300 . . 688 . 59 PRO CB C 32.3200 . . 689 . 59 PRO CG C 27.8900 . . 690 . 59 PRO CD C 50.1000 . . 691 . 60 LYS H H 7.7700 . . 692 . 60 LYS HA H 4.8000 . . 693 . 60 LYS HB2 H 1.9500 . . 694 . 60 LYS HB3 H 1.9500 . . 695 . 60 LYS HG2 H 1.3000 . . 696 . 60 LYS HG3 H 1.3000 . . 697 . 60 LYS HD2 H 1.6200 . . 698 . 60 LYS HD3 H 1.6600 . . 699 . 60 LYS HE2 H 2.9300 . . 700 . 60 LYS HE3 H 2.9300 . . 701 . 60 LYS CA C 54.8700 . . 702 . 60 LYS CB C 35.2900 . . 703 . 60 LYS CG C 24.6000 . . 704 . 60 LYS CD C 29.0400 . . 705 . 60 LYS CE C 42.2000 . . 706 . 60 LYS N N 111.4700 . . 707 . 61 SER H H 7.7100 . . 708 . 61 SER HA H 5.5400 . . 709 . 61 SER HB2 H 3.6400 . . 710 . 61 SER HB3 H 3.7100 . . 711 . 61 SER CA C 57.4800 . . 712 . 61 SER CB C 67.5000 . . 713 . 61 SER N N 114.9300 . . 714 . 62 PHE H H 8.6400 . . 715 . 62 PHE HA H 5.0900 . . 716 . 62 PHE HB2 H 2.5000 . . 717 . 62 PHE HB3 H 2.8100 . . 718 . 62 PHE HD1 H 6.9300 . . 719 . 62 PHE HD2 H 6.7500 . . 720 . 62 PHE HE1 H 7.1700 . . 721 . 62 PHE HE2 H 7.1700 . . 722 . 62 PHE HZ H 7.2700 . . 723 . 62 PHE CA C 57.9000 . . 724 . 62 PHE CB C 43.3900 . . 725 . 62 PHE CD1 C 131.3200 . . 726 . 62 PHE CD2 C 131.3200 . . 727 . 62 PHE CE1 C 129.4800 . . 728 . 62 PHE CE2 C 129.4800 . . 729 . 62 PHE CZ C 130.9500 . . 730 . 62 PHE N N 119.6000 . . 731 . 63 THR H H 7.8900 . . 732 . 63 THR HA H 5.0200 . . 733 . 63 THR HB H 3.3000 . . 734 . 63 THR HG2 H 0.9700 . . 735 . 63 THR CA C 61.3700 . . 736 . 63 THR CB C 71.1200 . . 737 . 63 THR CG2 C 21.6400 . . 738 . 63 THR N N 123.0300 . . 739 . 64 LEU H H 9.1100 . . 740 . 64 LEU HA H 4.3500 . . 741 . 64 LEU HB2 H 0.4600 . . 742 . 64 LEU HB3 H 1.4600 . . 743 . 64 LEU HG H 0.9100 . . 744 . 64 LEU HD1 H 0.0500 . . 745 . 64 LEU HD2 H 0.3700 . . 746 . 64 LEU CA C 53.6200 . . 747 . 64 LEU CB C 46.3100 . . 748 . 64 LEU CG C 24.7900 . . 749 . 64 LEU CD1 C 24.6200 . . 750 . 64 LEU CD2 C 21.6700 . . 751 . 64 LEU N N 125.3200 . . 752 . 65 ASP H H 7.9400 . . 753 . 65 ASP HA H 4.8300 . . 754 . 65 ASP HB2 H 1.6600 . . 755 . 65 ASP HB3 H 2.3100 . . 756 . 65 ASP CA C 51.8700 . . 757 . 65 ASP CB C 42.9600 . . 758 . 65 ASP N N 119.9300 . . 759 . 66 PHE H H 9.2600 . . 760 . 66 PHE HA H 4.9400 . . 761 . 66 PHE HB2 H 2.7300 . . 762 . 66 PHE HB3 H 3.5400 . . 763 . 66 PHE HD1 H 6.7000 . . 764 . 66 PHE HD2 H 6.7000 . . 765 . 66 PHE HE1 H 6.2300 . . 766 . 66 PHE HE2 H 6.2300 . . 767 . 66 PHE HZ H 7.0900 . . 768 . 66 PHE CA C 57.3200 . . 769 . 66 PHE CB C 39.1600 . . 770 . 66 PHE CD1 C 129.6700 . . 771 . 66 PHE CD2 C 129.6700 . . 772 . 66 PHE CE1 C 129.6700 . . 773 . 66 PHE CE2 C 129.6700 . . 774 . 66 PHE CZ C 130.9500 . . 775 . 66 PHE N N 126.3800 . . 776 . 67 GLY H H 9.2800 . . 777 . 67 GLY HA2 H 3.6900 . . 778 . 67 GLY HA3 H 3.9300 . . 779 . 67 GLY CA C 46.6800 . . 780 . 67 GLY N N 111.5000 . . 781 . 68 ASP H H 8.6700 . . 782 . 68 ASP HA H 4.5800 . . 783 . 68 ASP HB2 H 2.5300 . . 784 . 68 ASP HB3 H 2.7100 . . 785 . 68 ASP CA C 54.5400 . . 786 . 68 ASP CB C 40.6000 . . 787 . 68 ASP N N 123.4400 . . 788 . 69 TYR H H 8.2500 . . 789 . 69 TYR HA H 4.2900 . . 790 . 69 TYR HB2 H 3.2700 . . 791 . 69 TYR HB3 H 3.2700 . . 792 . 69 TYR HD1 H 7.2900 . . 793 . 69 TYR HD2 H 7.2900 . . 794 . 69 TYR HE1 H 6.8800 . . 795 . 69 TYR HE2 H 6.8800 . . 796 . 69 TYR CA C 59.9700 . . 797 . 69 TYR CB C 38.6100 . . 798 . 69 TYR CD1 C 132.7800 . . 799 . 69 TYR CD2 C 132.7800 . . 800 . 69 TYR CE1 C 118.2100 . . 801 . 69 TYR CE2 C 118.2100 . . 802 . 69 TYR N N 120.0900 . . 803 . 70 GLN H H 7.7200 . . 804 . 70 GLN HA H 4.4200 . . 805 . 70 GLN HB2 H 2.0900 . . 806 . 70 GLN HB3 H 2.2200 . . 807 . 70 GLN HG2 H 2.3600 . . 808 . 70 GLN HG3 H 2.3600 . . 809 . 70 GLN HE21 H 6.8500 . . 810 . 70 GLN HE22 H 7.7100 . . 811 . 70 GLN CA C 55.6500 . . 812 . 70 GLN CB C 31.1300 . . 813 . 70 GLN CG C 33.4200 . . 814 . 70 GLN N N 116.3600 . . 815 . 70 GLN NE2 N 114.4100 . . 816 . 71 ASP H H 8.3800 . . 817 . 71 ASP HA H 4.6700 . . 818 . 71 ASP HB2 H 2.6100 . . 819 . 71 ASP HB3 H 2.7700 . . 820 . 71 ASP CA C 54.3600 . . 821 . 71 ASP CB C 40.8100 . . 822 . 71 ASP N N 121.5000 . . 823 . 72 GLY H H 8.2400 . . 824 . 72 GLY HA2 H 3.7300 . . 825 . 72 GLY HA3 H 4.1800 . . 826 . 72 GLY CA C 44.6900 . . 827 . 72 GLY N N 112.2100 . . 828 . 73 TYR H H 8.1700 . . 829 . 73 TYR HA H 5.2000 . . 830 . 73 TYR HB2 H 3.1400 . . 831 . 73 TYR HB3 H 2.8400 . . 832 . 73 TYR HD1 H 7.0900 . . 833 . 73 TYR HD2 H 7.0900 . . 834 . 73 TYR HE1 H 6.8200 . . 835 . 73 TYR HE2 H 6.8200 . . 836 . 73 TYR CA C 54.9300 . . 837 . 73 TYR CB C 38.5000 . . 838 . 73 TYR CD1 C 131.3100 . . 839 . 73 TYR CD2 C 131.3100 . . 840 . 73 TYR CE1 C 118.1600 . . 841 . 73 TYR CE2 C 118.1600 . . 842 . 73 TYR N N 121.3400 . . 843 . 74 TYR H H 8.8400 . . 844 . 74 TYR HA H 5.1700 . . 845 . 74 TYR HB2 H 3.1200 . . 846 . 74 TYR HB3 H 2.7800 . . 847 . 74 TYR HD1 H 7.1100 . . 848 . 74 TYR HD2 H 7.1100 . . 849 . 74 TYR HE1 H 6.8100 . . 850 . 74 TYR HE2 H 6.8100 . . 851 . 74 TYR CA C 57.0400 . . 852 . 74 TYR CB C 40.4100 . . 853 . 74 TYR CD1 C 132.1600 . . 854 . 74 TYR CD2 C 132.1600 . . 855 . 74 TYR CE1 C 117.9100 . . 856 . 74 TYR CE2 C 117.9100 . . 857 . 74 TYR N N 123.4900 . . 858 . 75 SER H H 8.3700 . . 859 . 75 SER HA H 5.3500 . . 860 . 75 SER HB2 H 3.5100 . . 861 . 75 SER HB3 H 3.7000 . . 862 . 75 SER CA C 56.1200 . . 863 . 75 SER CB C 65.2200 . . 864 . 75 SER N N 122.9200 . . 865 . 76 VAL H H 8.8200 . . 866 . 76 VAL HA H 4.9400 . . 867 . 76 VAL HB H 2.0100 . . 868 . 76 VAL HG1 H 0.8700 . . 869 . 76 VAL HG2 H 0.7000 . . 870 . 76 VAL CA C 58.1100 . . 871 . 76 VAL CB C 36.0500 . . 872 . 76 VAL CG1 C 17.8800 . . 873 . 76 VAL CG2 C 23.1500 . . 874 . 76 VAL N N 117.0800 . . 875 . 77 GLN H H 9.1500 . . 876 . 77 GLN HA H 4.8500 . . 877 . 77 GLN HB2 H 1.9200 . . 878 . 77 GLN HB3 H 2.1700 . . 879 . 77 GLN HG2 H 2.4300 . . 880 . 77 GLN HG3 H 2.4300 . . 881 . 77 GLN HE21 H 6.8500 . . 882 . 77 GLN HE22 H 7.7100 . . 883 . 77 GLN CA C 55.0200 . . 884 . 77 GLN CB C 29.7900 . . 885 . 77 GLN CG C 34.0800 . . 886 . 77 GLN N N 121.4000 . . 887 . 77 GLN NE2 N 114.4100 . . 888 . 78 THR H H 7.8500 . . 889 . 78 THR HA H 4.8400 . . 890 . 78 THR HB H 4.6800 . . 891 . 78 THR HG2 H 0.8400 . . 892 . 78 THR CA C 60.0100 . . 893 . 78 THR CB C 66.9600 . . 894 . 78 THR CG2 C 18.5000 . . 895 . 78 THR N N 121.1500 . . 896 . 79 THR H H 8.7100 . . 897 . 79 THR HA H 4.8500 . . 898 . 79 THR HB H 4.7200 . . 899 . 79 THR HG2 H 1.3500 . . 900 . 79 THR CA C 62.2900 . . 901 . 79 THR CB C 68.3300 . . 902 . 79 THR CG2 C 21.5700 . . 903 . 79 THR N N 118.3500 . . 904 . 80 GLU H H 9.1700 . . 905 . 80 GLU HA H 4.7900 . . 906 . 80 GLU HB2 H 1.7100 . . 907 . 80 GLU HB3 H 2.4900 . . 908 . 80 GLU HG2 H 2.1400 . . 909 . 80 GLU HG3 H 2.2700 . . 910 . 80 GLU CA C 55.4500 . . 911 . 80 GLU CB C 30.0700 . . 912 . 80 GLU CG C 37.5600 . . 913 . 80 GLU N N 124.5100 . . 914 . 81 GLY H H 9.3900 . . 915 . 81 GLY HA2 H 3.2400 . . 916 . 81 GLY HA3 H 3.7800 . . 917 . 81 GLY CA C 47.7300 . . 918 . 81 GLY N N 111.2100 . . 919 . 82 GLU H H 8.7600 . . 920 . 82 GLU HA H 3.9900 . . 921 . 82 GLU HB2 H 1.9000 . . 922 . 82 GLU HB3 H 1.9000 . . 923 . 82 GLU HG2 H 2.1100 . . 924 . 82 GLU HG3 H 2.2500 . . 925 . 82 GLU CA C 59.1700 . . 926 . 82 GLU CB C 28.8300 . . 927 . 82 GLU CG C 35.8800 . . 928 . 82 GLU N N 119.5300 . . 929 . 83 GLN H H 7.5100 . . 930 . 83 GLN HA H 3.9500 . . 931 . 83 GLN HB2 H 2.0700 . . 932 . 83 GLN HB3 H 2.2300 . . 933 . 83 GLN HG2 H 2.5600 . . 934 . 83 GLN HG3 H 2.3700 . . 935 . 83 GLN HE21 H 6.9800 . . 936 . 83 GLN HE22 H 7.5800 . . 937 . 83 GLN CA C 59.2700 . . 938 . 83 GLN CB C 28.3200 . . 939 . 83 GLN CG C 34.7600 . . 940 . 83 GLN N N 120.0800 . . 941 . 83 GLN NE2 N 112.5000 . . 942 . 84 ILE H H 7.5700 . . 943 . 84 ILE HA H 2.6100 . . 944 . 84 ILE HB H 0.4900 . . 945 . 84 ILE HG12 H -1.2400 . . 946 . 84 ILE HG13 H 0.4400 . . 947 . 84 ILE HG2 H -0.4200 . . 948 . 84 ILE HD1 H -0.0300 . . 949 . 84 ILE CA C 65.2300 . . 950 . 84 ILE CB C 37.6800 . . 951 . 84 ILE CG1 C 25.9900 . . 952 . 84 ILE CG2 C 16.6900 . . 953 . 84 ILE CD1 C 13.2000 . . 954 . 84 ILE N N 121.9800 . . 955 . 85 ALA H H 7.9700 . . 956 . 85 ALA HA H 3.2800 . . 957 . 85 ALA HB H 1.5800 . . 958 . 85 ALA CA C 54.8700 . . 959 . 85 ALA CB C 18.6600 . . 960 . 85 ALA N N 119.8100 . . 961 . 86 GLN H H 7.6400 . . 962 . 86 GLN HA H 3.9800 . . 963 . 86 GLN HB2 H 2.0100 . . 964 . 86 GLN HB3 H 2.0900 . . 965 . 86 GLN HG2 H 2.5100 . . 966 . 86 GLN HG3 H 2.4000 . . 967 . 86 GLN HE21 H 6.7900 . . 968 . 86 GLN HE22 H 7.5100 . . 969 . 86 GLN CA C 58.4300 . . 970 . 86 GLN CB C 28.4900 . . 971 . 86 GLN CG C 33.8000 . . 972 . 86 GLN N N 115.8600 . . 973 . 86 GLN NE2 N 112.1500 . . 974 . 87 LEU H H 7.4200 . . 975 . 87 LEU HA H 3.7900 . . 976 . 87 LEU HB2 H 1.4100 . . 977 . 87 LEU HB3 H 1.6200 . . 978 . 87 LEU HG H 0.8000 . . 979 . 87 LEU HD1 H 1.3250 . . 980 . 87 LEU HD2 H 1.3250 . . 981 . 87 LEU CA C 57.2700 . . 982 . 87 LEU CB C 42.4000 . . 983 . 87 LEU CG C 24.5700 . . 984 . 87 LEU CD1 C 25.0000 . . 985 . 87 LEU CD2 C 25.0000 . . 986 . 87 LEU N N 122.1800 . . 987 . 88 ILE H H 7.7200 . . 988 . 88 ILE HA H 3.2000 . . 989 . 88 ILE HB H 1.1000 . . 990 . 88 ILE HG12 H 0.6700 . . 991 . 88 ILE HG13 H 1.4200 . . 992 . 88 ILE HG2 H 0.0000 . . 993 . 88 ILE HD1 H 0.4800 . . 994 . 88 ILE CA C 65.7900 . . 995 . 88 ILE CB C 37.6900 . . 996 . 88 ILE CG1 C 29.4900 . . 997 . 88 ILE CG2 C 16.1000 . . 998 . 88 ILE CD1 C 13.9200 . . 999 . 88 ILE N N 118.1700 . . 1000 . 89 ALA H H 8.3900 . . 1001 . 89 ALA HA H 3.9000 . . 1002 . 89 ALA HB H 1.6500 . . 1003 . 89 ALA CA C 55.3700 . . 1004 . 89 ALA CB C 18.7400 . . 1005 . 89 ALA N N 120.4600 . . 1006 . 90 GLY H H 7.9300 . . 1007 . 90 GLY HA2 H 3.8900 . . 1008 . 90 GLY HA3 H 3.9400 . . 1009 . 90 GLY CA C 46.8300 . . 1010 . 90 GLY N N 105.4800 . . 1011 . 91 TYR H H 8.0900 . . 1012 . 91 TYR HA H 4.8100 . . 1013 . 91 TYR HB2 H 2.9800 . . 1014 . 91 TYR HB3 H 3.0400 . . 1015 . 91 TYR HD1 H 6.8400 . . 1016 . 91 TYR HD2 H 6.8400 . . 1017 . 91 TYR HE1 H 6.5000 . . 1018 . 91 TYR HE2 H 6.5000 . . 1019 . 91 TYR CA C 57.9100 . . 1020 . 91 TYR CB C 37.0600 . . 1021 . 91 TYR CD1 C 131.4700 . . 1022 . 91 TYR CD2 C 131.4700 . . 1023 . 91 TYR CE1 C 116.7700 . . 1024 . 91 TYR CE2 C 116.7700 . . 1025 . 91 TYR N N 122.5100 . . 1026 . 92 ILE H H 8.7500 . . 1027 . 92 ILE HA H 3.7700 . . 1028 . 92 ILE HB H 2.0800 . . 1029 . 92 ILE HG12 H 1.9400 . . 1030 . 92 ILE HG13 H 1.9400 . . 1031 . 92 ILE HG2 H 1.1000 . . 1032 . 92 ILE HD1 H 0.9600 . . 1033 . 92 ILE CA C 65.9200 . . 1034 . 92 ILE CB C 37.1600 . . 1035 . 92 ILE CG1 C 26.2800 . . 1036 . 92 ILE CG2 C 17.5600 . . 1037 . 92 ILE CD1 C 14.4000 . . 1038 . 92 ILE N N 123.3400 . . 1039 . 93 ASP H H 8.0600 . . 1040 . 93 ASP HA H 4.5000 . . 1041 . 93 ASP HB2 H 2.7500 . . 1042 . 93 ASP HB3 H 2.9000 . . 1043 . 93 ASP CA C 57.8600 . . 1044 . 93 ASP CB C 41.2400 . . 1045 . 93 ASP N N 121.1100 . . 1046 . 94 ILE H H 7.4000 . . 1047 . 94 ILE HA H 3.7100 . . 1048 . 94 ILE HB H 2.1000 . . 1049 . 94 ILE HG12 H 1.9700 . . 1050 . 94 ILE HG13 H 2.0100 . . 1051 . 94 ILE HG2 H 0.9800 . . 1052 . 94 ILE HD1 H 1.2300 . . 1053 . 94 ILE CA C 65.1700 . . 1054 . 94 ILE CB C 38.1000 . . 1055 . 94 ILE CG1 C 28.8600 . . 1056 . 94 ILE CG2 C 17.3200 . . 1057 . 94 ILE CD1 C 13.5200 . . 1058 . 94 ILE N N 118.1800 . . 1059 . 95 ILE H H 7.4400 . . 1060 . 95 ILE HA H 3.6200 . . 1061 . 95 ILE HB H 2.0900 . . 1062 . 95 ILE HG12 H -0.2800 . . 1063 . 95 ILE HG13 H 1.1000 . . 1064 . 95 ILE HG2 H 0.9000 . . 1065 . 95 ILE HD1 H 0.1300 . . 1066 . 95 ILE CA C 65.4600 . . 1067 . 95 ILE CB C 38.2000 . . 1068 . 95 ILE CG1 C 26.2800 . . 1069 . 95 ILE CG2 C 17.7300 . . 1070 . 95 ILE CD1 C 13.8900 . . 1071 . 95 ILE N N 121.7600 . . 1072 . 96 LEU H H 8.6000 . . 1073 . 96 LEU HA H 3.9100 . . 1074 . 96 LEU HB2 H 1.5300 . . 1075 . 96 LEU HB3 H 2.1100 . . 1076 . 96 LEU HG H 1.6000 . . 1077 . 96 LEU HD1 H 0.9100 . . 1078 . 96 LEU HD2 H 0.3700 . . 1079 . 96 LEU CA C 57.9700 . . 1080 . 96 LEU CB C 42.1400 . . 1081 . 96 LEU CG C 26.6800 . . 1082 . 96 LEU CD1 C 24.2100 . . 1083 . 96 LEU CD2 C 21.6700 . . 1084 . 96 LEU N N 121.3500 . . 1085 . 97 LYS H H 8.0400 . . 1086 . 97 LYS HA H 3.9900 . . 1087 . 97 LYS HB2 H 1.9200 . . 1088 . 97 LYS HB3 H 2.0200 . . 1089 . 97 LYS HG2 H 1.4600 . . 1090 . 97 LYS HG3 H 1.4600 . . 1091 . 97 LYS HD2 H 1.6400 . . 1092 . 97 LYS HD3 H 1.9200 . . 1093 . 97 LYS HE2 H 2.9800 . . 1094 . 97 LYS HE3 H 2.9800 . . 1095 . 97 LYS CA C 58.8700 . . 1096 . 97 LYS CB C 32.5100 . . 1097 . 97 LYS CG C 25.8500 . . 1098 . 97 LYS CD C 28.8500 . . 1099 . 97 LYS CE C 42.1900 . . 1100 . 97 LYS N N 118.4800 . . 1101 . 98 LYS H H 7.8200 . . 1102 . 98 LYS HA H 4.1600 . . 1103 . 98 LYS HB2 H 1.8300 . . 1104 . 98 LYS HB3 H 1.9200 . . 1105 . 98 LYS HG2 H 1.4600 . . 1106 . 98 LYS HG3 H 1.5500 . . 1107 . 98 LYS HD2 H 1.6700 . . 1108 . 98 LYS HD3 H 1.7500 . . 1109 . 98 LYS HE2 H 3.0200 . . 1110 . 98 LYS HE3 H 3.0200 . . 1111 . 98 LYS CA C 58.2100 . . 1112 . 98 LYS CB C 32.4600 . . 1113 . 98 LYS CG C 25.2100 . . 1114 . 98 LYS CD C 29.2300 . . 1115 . 98 LYS CE C 42.3900 . . 1116 . 98 LYS N N 119.8700 . . 1117 . 99 LYS H H 7.9500 . . 1118 . 99 LYS HA H 4.1600 . . 1119 . 99 LYS HB2 H 1.8300 . . 1120 . 99 LYS HB3 H 1.9200 . . 1121 . 99 LYS HG2 H 1.4600 . . 1122 . 99 LYS HG3 H 1.5500 . . 1123 . 99 LYS HD2 H 1.6700 . . 1124 . 99 LYS HD3 H 1.7500 . . 1125 . 99 LYS HE2 H 3.0200 . . 1126 . 99 LYS HE3 H 3.0200 . . 1127 . 99 LYS CA C 57.9000 . . 1128 . 99 LYS CB C 32.5900 . . 1129 . 99 LYS CG C 24.8400 . . 1130 . 99 LYS CD C 29.2300 . . 1131 . 99 LYS CE C 42.3900 . . 1132 . 99 LYS N N 120.8300 . . 1133 . 100 LYS H H 8.0800 . . 1134 . 100 LYS HA H 4.3000 . . 1135 . 100 LYS HB2 H 1.7900 . . 1136 . 100 LYS HB3 H 1.8700 . . 1137 . 100 LYS HG2 H 1.4400 . . 1138 . 100 LYS HG3 H 1.5400 . . 1139 . 100 LYS HD2 H 1.6700 . . 1140 . 100 LYS HD3 H 1.6700 . . 1141 . 100 LYS HE2 H 2.9800 . . 1142 . 100 LYS HE3 H 2.9800 . . 1143 . 100 LYS CA C 56.7900 . . 1144 . 100 LYS CB C 32.6700 . . 1145 . 100 LYS CG C 24.6700 . . 1146 . 100 LYS CD C 28.8600 . . 1147 . 100 LYS CE C 42.1900 . . 1148 . 100 LYS N N 120.1000 . . 1149 . 101 SER H H 8.0100 . . 1150 . 101 SER HA H 4.4100 . . 1151 . 101 SER HB2 H 3.9400 . . 1152 . 101 SER HB3 H 3.9400 . . 1153 . 101 SER CA C 58.7200 . . 1154 . 101 SER CB C 63.6500 . . 1155 . 101 SER N N 116.1500 . . 1156 . 102 LYS H H 8.1700 . . 1157 . 102 LYS HA H 4.3000 . . 1158 . 102 LYS HB2 H 1.7900 . . 1159 . 102 LYS HB3 H 1.8700 . . 1160 . 102 LYS HG2 H 1.4400 . . 1161 . 102 LYS HG3 H 1.5400 . . 1162 . 102 LYS HD2 H 1.6700 . . 1163 . 102 LYS HD3 H 1.6700 . . 1164 . 102 LYS HE2 H 2.9800 . . 1165 . 102 LYS HE3 H 2.9800 . . 1166 . 102 LYS CA C 56.4900 . . 1167 . 102 LYS CB C 32.6900 . . 1168 . 102 LYS CG C 24.3600 . . 1169 . 102 LYS CD C 28.9000 . . 1170 . 102 LYS CE C 42.1900 . . 1171 . 102 LYS N N 122.5900 . . 1172 . 103 ASP H H 8.1500 . . 1173 . 103 ASP HA H 4.5100 . . 1174 . 103 ASP HB2 H 2.5400 . . 1175 . 103 ASP HB3 H 2.5400 . . 1176 . 103 ASP CA C 54.4000 . . 1177 . 103 ASP CB C 41.1300 . . 1178 . 103 ASP N N 120.5300 . . 1179 . 104 HIS H H 8.0000 . . 1180 . 104 HIS HA H 4.5900 . . 1181 . 104 HIS HB2 H 3.1200 . . 1182 . 104 HIS HB3 H 3.1200 . . 1183 . 104 HIS HD2 H 7.9800 . . 1184 . 104 HIS HE1 H 7.3300 . . 1185 . 104 HIS CA C 55.2800 . . 1186 . 104 HIS CB C 29.7200 . . 1187 . 104 HIS CD2 C 119.1000 . . 1188 . 104 HIS CE1 C 136.6900 . . 1189 . 104 HIS N N 118.3000 . . 1190 . 105 PHE H H 7.8700 . . 1191 . 105 PHE HA H 4.4300 . . 1192 . 105 PHE HB2 H 2.9800 . . 1193 . 105 PHE HB3 H 3.1800 . . 1194 . 105 PHE HD1 H 6.7500 . . 1195 . 105 PHE HD2 H 6.7500 . . 1196 . 105 PHE HE1 H 7.1700 . . 1197 . 105 PHE HE2 H 7.1700 . . 1198 . 105 PHE HZ H 7.2700 . . 1199 . 105 PHE CA C 59.0600 . . 1200 . 105 PHE CB C 39.9800 . . 1201 . 105 PHE CD1 C 131.3200 . . 1202 . 105 PHE CD2 C 131.3200 . . 1203 . 105 PHE CE1 C 129.4800 . . 1204 . 105 PHE CE2 C 129.4800 . . 1205 . 105 PHE CZ C 130.9500 . . 1206 . 105 PHE N N 126.7400 . . 1207 . 106 GLY H H 8.1400 . . 1208 . 106 GLY HA2 H 3.6700 . . 1209 . 106 GLY HA3 H 4.1900 . . 1210 . 106 GLY CA C 43.3900 . . 1211 . 106 GLY N N 107.7200 . . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name peptide _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 SER H H 8.3700 . . 2 . 1 SER HA H 5.3500 . . 3 . 1 SER HB2 H 3.5100 . . 4 . 1 SER HB3 H 3.7000 . . 5 . 1 SER CA C 56.1200 . . 6 . 1 SER CB C 65.2200 . . 7 . 1 SER N N 122.9200 . . 8 . 2 TRP H H 9.0000 . . 9 . 2 TRP HA H 4.0000 . . 10 . 2 TRP HB2 H 3.2800 . . 11 . 2 TRP HB3 H 3.1800 . . 12 . 2 TRP HD1 H 7.2600 . . 13 . 2 TRP HE1 H 10.1200 . . 14 . 2 TRP HE3 H 7.1100 . . 15 . 2 TRP HZ2 H 7.4000 . . 16 . 2 TRP HZ3 H 7.5700 . . 17 . 2 TRP HH2 H 7.2200 . . 18 . 2 TRP CA C 56.8300 . . 19 . 2 TRP CB C 33.0800 . . 20 . 2 TRP CD1 C 126.5500 . . 21 . 2 TRP CE3 C 121.4200 . . 22 . 2 TRP CZ2 C 114.9100 . . 23 . 2 TRP CZ3 C 121.7600 . . 24 . 2 TRP CH2 C 124.6900 . . 25 . 2 TRP N N 122.3000 . . 26 . 2 TRP NE1 N 129.1200 . . 27 . 3 VAL H H 9.2600 . . 28 . 3 VAL HA H 3.8800 . . 29 . 3 VAL HB H 1.8700 . . 30 . 3 VAL HG1 H 0.7700 . . 31 . 3 VAL HG2 H 0.5200 . . 32 . 3 VAL CA C 58.1100 . . 33 . 3 VAL CB C 36.0500 . . 34 . 3 VAL CG1 C 17.8800 . . 35 . 3 VAL CG2 C 23.1500 . . 36 . 3 VAL N N 117.0800 . . 37 . 4 PTR H H 8.5800 . . 38 . 4 PTR HA H 5.1700 . . 39 . 4 PTR HB2 H 3.1200 . . 40 . 4 PTR HB3 H 2.7800 . . 41 . 4 PTR HD1 H 6.0900 . . 42 . 4 PTR HD2 H 6.0900 . . 43 . 4 PTR HE1 H 5.8600 . . 44 . 4 PTR HE2 H 5.8600 . . 45 . 4 PTR CA C 57.0400 . . 46 . 4 PTR CB C 40.4100 . . 47 . 4 PTR CD1 C 132.1600 . . 48 . 4 PTR CD2 C 132.1600 . . 49 . 4 PTR CE1 C 117.9100 . . 50 . 4 PTR CE2 C 117.9100 . . 51 . 4 PTR N N 123.4900 . . 52 . 5 SER H H 7.8600 . . 53 . 5 SER HA H 3.6000 . . 54 . 5 SER HB2 H 3.6000 . . 55 . 5 SER HB3 H 3.6000 . . 56 . 5 SER CA C 56.1200 . . 57 . 5 SER CB C 65.2200 . . 58 . 5 SER N N 122.9200 . . 59 . 6 PRO HA H 4.3500 . . 60 . 6 PRO HB2 H 1.8400 . . 61 . 6 PRO HB3 H 1.9500 . . 62 . 6 PRO HG2 H 2.2800 . . 63 . 6 PRO HG3 H 2.2800 . . 64 . 6 PRO HD2 H 3.5200 . . 65 . 6 PRO HD3 H 3.6300 . . 66 . 6 PRO CA C 65.1300 . . 67 . 6 PRO CB C 32.3200 . . 68 . 6 PRO CG C 27.8900 . . 69 . 6 PRO CD C 50.1000 . . 70 . 7 LEU H H 8.3100 . . 71 . 7 LEU HA H 4.1800 . . 72 . 7 LEU HB2 H 1.5300 . . 73 . 7 LEU HB3 H 1.4300 . . 74 . 7 LEU HG H 1.4300 . . 75 . 7 LEU HD1 H 0.8500 . . 76 . 7 LEU HD2 H 0.7900 . . 77 . 7 LEU CA C 57.9700 . . 78 . 7 LEU CB C 42.1400 . . 79 . 7 LEU CG C 26.6800 . . 80 . 7 LEU CD1 C 24.2100 . . 81 . 7 LEU CD2 C 21.6700 . . 82 . 7 LEU N N 121.3500 . . 83 . 8 HIS H H 8.2100 . . 84 . 8 HIS HA H 4.6100 . . 85 . 8 HIS HB2 H 3.0800 . . 86 . 8 HIS HB3 H 3.2000 . . 87 . 8 HIS HD2 H 7.4600 . . 88 . 8 HIS HE1 H 7.1200 . . 89 . 8 HIS CA C 55.2800 . . 90 . 8 HIS CB C 29.7200 . . 91 . 8 HIS CD2 C 119.1000 . . 92 . 8 HIS CE1 C 136.6900 . . 93 . 8 HIS N N 118.3000 . . stop_ save_