data_17632 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Vav1 SH2 domain complexed with a Syk-derived doubly phosphorylated peptide ; _BMRB_accession_number 17632 _BMRB_flat_file_name bmr17632.str _Entry_type original _Submission_date 2011-05-09 _Accession_date 2011-05-09 _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 Chen Chih-Hong . . 2 Gorenstein Nina . . 3 Post Carol . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 653 "13C chemical shifts" 355 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-24 update BMRB 'update entry citation' 2011-06-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Two closely-spaced tyrosines regulate NFAT signaling in B cells via Syk association with Vav.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21606197 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Chih-Hong . . 2 Martin Victoria A. . 3 Gorenstein Nina M. . 4 Geahlen Robert L. . 5 Post 'Carol Beth' . . stop_ _Journal_abbreviation 'Mol. Cell. Biol.' _Journal_name_full 'Molecular and cellular biology' _Journal_volume 31 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2984 _Page_last 2996 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Syk/Vav complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 12335.253 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GHMQDLSVHLWYAGPMERAG AESILANRSDGTFLVRQRVK DAAEFAISIKYNVEVKHIKI MTAEGLYRITEKKAFRGLTE LVEFYQQNSLKDCFKSLDTT LQFPFKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 661 GLY 2 662 HIS 3 663 MET 4 664 GLN 5 665 ASP 6 666 LEU 7 667 SER 8 668 VAL 9 669 HIS 10 670 LEU 11 671 TRP 12 672 TYR 13 673 ALA 14 674 GLY 15 675 PRO 16 676 MET 17 677 GLU 18 678 ARG 19 679 ALA 20 680 GLY 21 681 ALA 22 682 GLU 23 683 SER 24 684 ILE 25 685 LEU 26 686 ALA 27 687 ASN 28 688 ARG 29 689 SER 30 690 ASP 31 691 GLY 32 692 THR 33 693 PHE 34 694 LEU 35 695 VAL 36 696 ARG 37 697 GLN 38 698 ARG 39 699 VAL 40 700 LYS 41 701 ASP 42 702 ALA 43 703 ALA 44 704 GLU 45 705 PHE 46 706 ALA 47 707 ILE 48 708 SER 49 709 ILE 50 710 LYS 51 711 TYR 52 712 ASN 53 713 VAL 54 714 GLU 55 715 VAL 56 716 LYS 57 717 HIS 58 718 ILE 59 719 LYS 60 720 ILE 61 721 MET 62 722 THR 63 723 ALA 64 724 GLU 65 725 GLY 66 726 LEU 67 727 TYR 68 728 ARG 69 729 ILE 70 730 THR 71 731 GLU 72 732 LYS 73 733 LYS 74 734 ALA 75 735 PHE 76 736 ARG 77 737 GLY 78 738 LEU 79 739 THR 80 740 GLU 81 741 LEU 82 742 VAL 83 743 GLU 84 744 PHE 85 745 TYR 86 746 GLN 87 747 GLN 88 748 ASN 89 749 SER 90 750 LEU 91 751 LYS 92 752 ASP 93 753 CYS 94 754 PHE 95 755 LYS 96 756 SER 97 757 LEU 98 758 ASP 99 759 THR 100 760 THR 101 761 LEU 102 762 GLN 103 763 PHE 104 764 PRO 105 765 PHE 106 766 LYS 107 767 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 19423 entity_1 99.07 106 100.00 100.00 2.24e-72 PDB 2CRH "Solution Structure Of The Sh2 Domain Of Human Proto- Oncogene Protein Vav1" 100.00 138 98.13 98.13 1.38e-70 PDB 2LCT "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Syk-Derived Doubly Phosphorylated Peptide" 100.00 107 100.00 100.00 2.97e-73 PDB 2MC1 "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Syk-derived Singly Phosphorylated Peptide" 100.00 107 100.00 100.00 2.97e-73 PDB 2ROR "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Tyrosine-Phosphorylated Peptide From Slp76" 100.00 138 98.13 98.13 1.38e-70 DBJ BAG36112 "unnamed protein product [Homo sapiens]" 100.00 845 98.13 98.13 2.22e-63 DBJ BAG62721 "unnamed protein product [Homo sapiens]" 100.00 748 98.13 98.13 1.45e-63 DBJ BAJ21026 "vav 1 guanine nucleotide exchange factor [synthetic construct]" 100.00 845 98.13 98.13 2.26e-63 EMBL CAA58783 "VAV [Homo sapiens]" 100.00 539 98.13 98.13 7.18e-65 GB AAC25011 "vav protein [Homo sapiens]" 100.00 845 98.13 98.13 2.26e-63 GB AAH13361 "VAV1 protein [Homo sapiens]" 100.00 790 98.13 98.13 1.82e-63 GB AAI23647 "Vav 1 guanine nucleotide exchange factor [Bos taurus]" 100.00 844 97.20 97.20 8.82e-63 GB AIC59346 "VAV1, partial [synthetic construct]" 100.00 790 98.13 98.13 1.82e-63 GB EAW69057 "vav 1 oncogene, isoform CRA_a [Homo sapiens]" 100.00 787 98.13 98.13 1.97e-63 REF NP_001071542 "proto-oncogene vav [Bos taurus]" 100.00 844 97.20 97.20 8.82e-63 REF NP_001245135 "proto-oncogene vav isoform 2 [Homo sapiens]" 100.00 823 98.13 98.13 2.02e-63 REF NP_001245136 "proto-oncogene vav isoform 3 [Homo sapiens]" 100.00 813 98.13 98.13 2.17e-63 REF NP_005419 "proto-oncogene vav isoform 1 [Homo sapiens]" 100.00 845 98.13 98.13 2.26e-63 REF XP_002801087 "PREDICTED: proto-oncogene vav-like [Macaca mulatta]" 100.00 767 97.20 98.13 3.57e-63 SP P15498 "RecName: Full=Proto-oncogene vav" 100.00 845 98.13 98.13 2.26e-63 SP Q08DN7 "RecName: Full=Proto-oncogene vav" 100.00 844 97.20 97.20 8.82e-63 TPG DAA27902 "TPA: proto-oncogene vav-like [Bos taurus]" 100.00 249 97.20 97.20 1.10e-67 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1674.475 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence DTEVXESPXADPE loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 338 ASP 2 339 THR 3 340 GLU 4 341 VAL 5 342 PTR 6 343 GLU 7 344 SER 8 345 PRO 9 346 PTR 10 347 ALA 11 348 ASP 12 349 PRO 13 350 GLU 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 Wed May 18 09:54:02 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pETTEV411 $entity_2 'obtained from a vendor' . . . . . 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 $entity_1 1.1 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $entity_2 1.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7 . pH pressure 1 . atm 'ionic strength' 120 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm . internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 662 2 HIS HA H 4.627 0.02 1 2 662 2 HIS HB2 H 3.090 0.02 2 3 662 2 HIS HB3 H 3.061 0.02 2 4 662 2 HIS HD2 H 6.983 0.02 1 5 662 2 HIS HE1 H 7.744 0.02 1 6 662 2 HIS CA C 56.746 0.3 1 7 662 2 HIS CB C 31.121 0.3 1 8 662 2 HIS CD2 C 119.820 0.3 1 9 662 2 HIS CE1 C 138.682 0.3 1 10 663 3 MET HA H 4.391 0.02 1 11 663 3 MET HB2 H 2.015 0.02 2 12 663 3 MET HB3 H 1.964 0.02 2 13 663 3 MET HG2 H 2.526 0.02 2 14 663 3 MET HG3 H 2.467 0.02 2 15 663 3 MET CA C 55.760 0.3 1 16 663 3 MET CB C 32.545 0.3 1 17 663 3 MET CG C 31.925 0.3 1 18 664 4 GLN H H 8.331 0.02 1 19 664 4 GLN HA H 4.194 0.02 1 20 664 4 GLN HB2 H 1.971 0.02 2 21 664 4 GLN HB3 H 1.937 0.02 2 22 664 4 GLN HG2 H 2.283 0.02 1 23 664 4 GLN HG3 H 2.283 0.02 1 24 664 4 GLN CA C 56.341 0.3 1 25 664 4 GLN CB C 29.455 0.3 1 26 664 4 GLN CG C 33.914 0.3 1 27 664 4 GLN N N 121.394 0.2 1 28 665 5 ASP H H 8.254 0.02 1 29 665 5 ASP HA H 4.499 0.02 1 30 665 5 ASP HB2 H 2.697 0.02 2 31 665 5 ASP HB3 H 2.571 0.02 2 32 665 5 ASP CA C 54.074 0.3 1 33 665 5 ASP CB C 40.597 0.3 1 34 665 5 ASP N N 121.458 0.2 1 35 666 6 LEU H H 8.079 0.02 1 36 666 6 LEU HA H 3.896 0.02 1 37 666 6 LEU HB2 H 0.832 0.02 2 38 666 6 LEU HB3 H 0.490 0.02 2 39 666 6 LEU HG H 1.385 0.02 1 40 666 6 LEU HD1 H 0.478 0.02 2 41 666 6 LEU HD2 H 0.586 0.02 2 42 666 6 LEU CA C 55.680 0.3 1 43 666 6 LEU CB C 40.890 0.3 1 44 666 6 LEU CG C 26.394 0.3 1 45 666 6 LEU CD1 C 26.003 0.3 2 46 666 6 LEU CD2 C 22.962 0.3 2 47 666 6 LEU N N 123.661 0.2 1 48 667 7 SER H H 7.953 0.02 1 49 667 7 SER HA H 4.149 0.02 1 50 667 7 SER HB2 H 3.929 0.02 1 51 667 7 SER HB3 H 3.929 0.02 1 52 667 7 SER CA C 61.219 0.3 1 53 667 7 SER CB C 63.001 0.3 1 54 667 7 SER N N 111.946 0.2 1 55 668 8 VAL H H 6.657 0.02 1 56 668 8 VAL HA H 3.803 0.02 1 57 668 8 VAL HB H 1.858 0.02 1 58 668 8 VAL HG1 H 0.559 0.02 2 59 668 8 VAL HG2 H 0.334 0.02 2 60 668 8 VAL CA C 62.168 0.3 1 61 668 8 VAL CB C 31.064 0.3 1 62 668 8 VAL CG1 C 20.323 0.3 2 63 668 8 VAL CG2 C 18.353 0.3 2 64 668 8 VAL N N 114.491 0.2 1 65 669 9 HIS H H 7.189 0.02 1 66 669 9 HIS HA H 4.238 0.02 1 67 669 9 HIS HB2 H 1.735 0.02 2 68 669 9 HIS HB3 H 0.794 0.02 2 69 669 9 HIS HD2 H 6.470 0.02 1 70 669 9 HIS HE1 H 7.689 0.02 1 71 669 9 HIS CA C 55.712 0.3 1 72 669 9 HIS CB C 29.747 0.3 1 73 669 9 HIS CD2 C 120.222 0.3 1 74 669 9 HIS CE1 C 138.542 0.3 1 75 669 9 HIS N N 120.356 0.2 1 76 670 10 LEU H H 9.093 0.02 1 77 670 10 LEU HA H 3.873 0.02 1 78 670 10 LEU HB2 H 1.574 0.02 2 79 670 10 LEU HB3 H 1.382 0.02 2 80 670 10 LEU HG H 1.659 0.02 1 81 670 10 LEU HD1 H 0.866 0.02 2 82 670 10 LEU HD2 H 0.646 0.02 2 83 670 10 LEU CA C 56.502 0.3 1 84 670 10 LEU CB C 41.272 0.3 1 85 670 10 LEU CG C 27.215 0.3 1 86 670 10 LEU CD1 C 25.459 0.3 2 87 670 10 LEU CD2 C 22.316 0.3 2 88 670 10 LEU N N 123.398 0.2 1 89 671 11 TRP H H 6.355 0.02 1 90 671 11 TRP HA H 4.708 0.02 1 91 671 11 TRP HB2 H 3.524 0.02 2 92 671 11 TRP HB3 H 2.475 0.02 2 93 671 11 TRP HD1 H 7.318 0.02 1 94 671 11 TRP HE3 H 7.324 0.02 1 95 671 11 TRP HZ2 H 6.676 0.02 1 96 671 11 TRP HZ3 H 6.699 0.02 1 97 671 11 TRP HH2 H 7.063 0.02 1 98 671 11 TRP CA C 53.024 0.3 1 99 671 11 TRP CB C 33.088 0.3 1 100 671 11 TRP CD1 C 129.233 0.3 1 101 671 11 TRP CE3 C 120.711 0.3 1 102 671 11 TRP CZ2 C 115.401 0.3 1 103 671 11 TRP CZ3 C 119.885 0.3 1 104 671 11 TRP CH2 C 123.359 0.3 1 105 671 11 TRP N N 107.380 0.2 1 106 672 12 TYR H H 7.438 0.02 1 107 672 12 TYR HA H 5.148 0.02 1 108 672 12 TYR HB2 H 2.864 0.02 2 109 672 12 TYR HB3 H 2.411 0.02 2 110 672 12 TYR HD1 H 6.976 0.02 3 111 672 12 TYR HD2 H 6.976 0.02 3 112 672 12 TYR HE1 H 6.827 0.02 3 113 672 12 TYR HE2 H 6.827 0.02 3 114 672 12 TYR CA C 59.370 0.3 1 115 672 12 TYR CB C 38.582 0.3 1 116 672 12 TYR CD1 C 133.560 0.3 3 117 672 12 TYR CD2 C 133.560 0.3 3 118 672 12 TYR CE1 C 118.368 0.3 3 119 672 12 TYR CE2 C 118.368 0.3 3 120 672 12 TYR N N 122.597 0.2 1 121 673 13 ALA H H 9.104 0.02 1 122 673 13 ALA HA H 4.567 0.02 1 123 673 13 ALA HB H 1.128 0.02 1 124 673 13 ALA CA C 51.369 0.3 1 125 673 13 ALA CB C 22.106 0.3 1 126 673 13 ALA N N 129.686 0.2 1 127 674 14 GLY H H 5.183 0.02 1 128 674 14 GLY HA2 H 4.197 0.02 2 129 674 14 GLY HA3 H 3.491 0.02 2 130 674 14 GLY CA C 44.879 0.3 1 131 674 14 GLY N N 103.512 0.2 1 132 675 15 PRO HA H 5.045 0.02 1 133 675 15 PRO HB2 H 1.956 0.02 1 134 675 15 PRO HB3 H 1.956 0.02 1 135 675 15 PRO HG2 H 2.086 0.02 2 136 675 15 PRO HG3 H 2.009 0.02 2 137 675 15 PRO HD2 H 3.688 0.02 2 138 675 15 PRO HD3 H 3.623 0.02 2 139 675 15 PRO CA C 62.368 0.3 1 140 675 15 PRO CB C 30.000 0.3 1 141 675 15 PRO CG C 27.408 0.3 1 142 675 15 PRO CD C 49.448 0.3 1 143 676 16 MET H H 8.055 0.02 1 144 676 16 MET HA H 4.186 0.02 1 145 676 16 MET HB2 H 1.997 0.02 2 146 676 16 MET HB3 H 1.359 0.02 2 147 676 16 MET HG2 H 2.631 0.02 2 148 676 16 MET HG3 H 2.352 0.02 2 149 676 16 MET CA C 56.320 0.3 1 150 676 16 MET CB C 35.854 0.3 1 151 676 16 MET CG C 30.511 0.3 1 152 676 16 MET N N 126.082 0.2 1 153 677 17 GLU H H 8.778 0.02 1 154 677 17 GLU HA H 4.310 0.02 1 155 677 17 GLU HB2 H 2.227 0.02 2 156 677 17 GLU HB3 H 1.954 0.02 2 157 677 17 GLU HG2 H 2.332 0.02 2 158 677 17 GLU HG3 H 2.274 0.02 2 159 677 17 GLU CA C 55.867 0.3 1 160 677 17 GLU CB C 30.384 0.3 1 161 677 17 GLU CG C 36.727 0.3 1 162 677 17 GLU N N 126.362 0.2 1 163 678 18 ARG H H 9.179 0.02 1 164 678 18 ARG HA H 3.274 0.02 1 165 678 18 ARG HB2 H 1.851 0.02 2 166 678 18 ARG HB3 H 1.487 0.02 2 167 678 18 ARG HG2 H 1.036 0.02 2 168 678 18 ARG HG3 H 0.244 0.02 2 169 678 18 ARG HD2 H 2.725 0.02 1 170 678 18 ARG HD3 H 2.725 0.02 1 171 678 18 ARG CA C 60.848 0.3 1 172 678 18 ARG CB C 29.894 0.3 1 173 678 18 ARG CG C 27.232 0.3 1 174 678 18 ARG CD C 42.561 0.3 1 175 678 18 ARG N N 124.550 0.2 1 176 679 19 ALA H H 8.747 0.02 1 177 679 19 ALA HA H 4.012 0.02 1 178 679 19 ALA HB H 1.315 0.02 1 179 679 19 ALA CA C 55.135 0.3 1 180 679 19 ALA CB C 18.070 0.3 1 181 679 19 ALA N N 118.733 0.2 1 182 680 20 GLY H H 7.211 0.02 1 183 680 20 GLY HA2 H 3.812 0.02 2 184 680 20 GLY HA3 H 3.672 0.02 2 185 680 20 GLY CA C 46.775 0.3 1 186 680 20 GLY N N 106.343 0.2 1 187 681 21 ALA H H 7.573 0.02 1 188 681 21 ALA HA H 3.956 0.02 1 189 681 21 ALA HB H 1.296 0.02 1 190 681 21 ALA CA C 54.531 0.3 1 191 681 21 ALA CB C 18.877 0.3 1 192 681 21 ALA N N 124.786 0.2 1 193 682 22 GLU H H 8.235 0.02 1 194 682 22 GLU HA H 3.728 0.02 1 195 682 22 GLU HB2 H 2.051 0.02 1 196 682 22 GLU HB3 H 2.051 0.02 1 197 682 22 GLU HG2 H 2.681 0.02 2 198 682 22 GLU HG3 H 2.027 0.02 2 199 682 22 GLU CA C 60.398 0.3 1 200 682 22 GLU CB C 28.193 0.3 1 201 682 22 GLU CG C 37.635 0.3 1 202 682 22 GLU N N 115.809 0.2 1 203 683 23 SER H H 7.740 0.02 1 204 683 23 SER HA H 4.181 0.02 1 205 683 23 SER HB2 H 3.938 0.02 1 206 683 23 SER HB3 H 3.938 0.02 1 207 683 23 SER CA C 61.316 0.3 1 208 683 23 SER CB C 62.894 0.3 1 209 683 23 SER N N 112.981 0.2 1 210 684 24 ILE H H 7.534 0.02 1 211 684 24 ILE HA H 3.921 0.02 1 212 684 24 ILE HB H 1.700 0.02 1 213 684 24 ILE HG12 H 1.569 0.02 2 214 684 24 ILE HG13 H 1.205 0.02 2 215 684 24 ILE HG2 H 0.749 0.02 1 216 684 24 ILE HD1 H 0.734 0.02 1 217 684 24 ILE CA C 63.781 0.3 1 218 684 24 ILE CB C 38.484 0.3 1 219 684 24 ILE CG1 C 29.678 0.3 1 220 684 24 ILE CG2 C 17.887 0.3 1 221 684 24 ILE CD1 C 13.885 0.3 1 222 684 24 ILE N N 119.881 0.2 1 223 685 25 LEU H H 7.438 0.02 1 224 685 25 LEU HA H 4.134 0.02 1 225 685 25 LEU HB2 H 1.640 0.02 2 226 685 25 LEU HB3 H 1.239 0.02 2 227 685 25 LEU HG H 1.599 0.02 1 228 685 25 LEU HD1 H 0.518 0.02 2 229 685 25 LEU HD2 H 0.554 0.02 2 230 685 25 LEU CA C 55.315 0.3 1 231 685 25 LEU CB C 43.539 0.3 1 232 685 25 LEU CG C 26.733 0.3 1 233 685 25 LEU CD1 C 26.872 0.3 2 234 685 25 LEU CD2 C 22.838 0.3 2 235 685 25 LEU N N 117.082 0.2 1 236 686 26 ALA H H 7.548 0.02 1 237 686 26 ALA HA H 3.715 0.02 1 238 686 26 ALA HB H 1.413 0.02 1 239 686 26 ALA CA C 56.480 0.3 1 240 686 26 ALA CB C 18.855 0.3 1 241 686 26 ALA N N 121.297 0.2 1 242 687 27 ASN H H 8.471 0.02 1 243 687 27 ASN HA H 4.967 0.02 1 244 687 27 ASN HB2 H 2.882 0.02 2 245 687 27 ASN HB3 H 2.631 0.02 2 246 687 27 ASN CA C 52.094 0.3 1 247 687 27 ASN CB C 38.428 0.3 1 248 687 27 ASN N N 112.883 0.2 1 249 688 28 ARG H H 7.272 0.02 1 250 688 28 ARG HA H 4.601 0.02 1 251 688 28 ARG HB2 H 2.235 0.02 2 252 688 28 ARG HB3 H 1.832 0.02 2 253 688 28 ARG HG2 H 1.721 0.02 2 254 688 28 ARG HG3 H 1.665 0.02 2 255 688 28 ARG HD2 H 3.490 0.02 2 256 688 28 ARG HD3 H 3.099 0.02 2 257 688 28 ARG CA C 51.997 0.3 1 258 688 28 ARG CB C 29.093 0.3 1 259 688 28 ARG CG C 27.278 0.3 1 260 688 28 ARG CD C 39.716 0.3 1 261 688 28 ARG N N 117.617 0.2 1 262 689 29 SER H H 8.430 0.02 1 263 689 29 SER HA H 4.343 0.02 1 264 689 29 SER HB2 H 3.849 0.02 2 265 689 29 SER HB3 H 3.669 0.02 2 266 689 29 SER CA C 58.470 0.3 1 267 689 29 SER CB C 64.317 0.3 1 268 689 29 SER N N 114.508 0.2 1 269 690 30 ASP H H 8.935 0.02 1 270 690 30 ASP HA H 4.425 0.02 1 271 690 30 ASP HB2 H 2.706 0.02 1 272 690 30 ASP HB3 H 2.706 0.02 1 273 690 30 ASP CA C 56.238 0.3 1 274 690 30 ASP CB C 40.777 0.3 1 275 690 30 ASP N N 125.500 0.2 1 276 691 31 GLY H H 9.575 0.02 1 277 691 31 GLY HA2 H 4.654 0.02 2 278 691 31 GLY HA3 H 3.605 0.02 2 279 691 31 GLY CA C 45.195 0.3 1 280 691 31 GLY N N 108.329 0.2 1 281 692 32 THR H H 8.232 0.02 1 282 692 32 THR HA H 5.814 0.02 1 283 692 32 THR HB H 4.021 0.02 1 284 692 32 THR HG2 H 1.217 0.02 1 285 692 32 THR CA C 63.401 0.3 1 286 692 32 THR CB C 67.855 0.3 1 287 692 32 THR CG2 C 20.964 0.3 1 288 692 32 THR N N 120.721 0.2 1 289 693 33 PHE H H 8.962 0.02 1 290 693 33 PHE HA H 6.022 0.02 1 291 693 33 PHE HB2 H 2.936 0.02 2 292 693 33 PHE HB3 H 2.685 0.02 2 293 693 33 PHE HD1 H 7.339 0.02 3 294 693 33 PHE HD2 H 7.339 0.02 3 295 693 33 PHE CA C 55.150 0.3 1 296 693 33 PHE CB C 44.984 0.3 1 297 693 33 PHE CD1 C 131.907 0.3 3 298 693 33 PHE CD2 C 131.907 0.3 3 299 693 33 PHE N N 124.068 0.2 1 300 694 34 LEU H H 9.060 0.02 1 301 694 34 LEU HA H 5.059 0.02 1 302 694 34 LEU HB2 H 1.275 0.02 2 303 694 34 LEU HB3 H 1.071 0.02 2 304 694 34 LEU HG H 1.560 0.02 1 305 694 34 LEU HD1 H 0.104 0.02 2 306 694 34 LEU HD2 H 0.536 0.02 2 307 694 34 LEU CA C 53.171 0.3 1 308 694 34 LEU CB C 47.175 0.3 1 309 694 34 LEU CG C 24.945 0.3 1 310 694 34 LEU CD1 C 27.417 0.3 2 311 694 34 LEU CD2 C 24.525 0.3 2 312 694 34 LEU N N 115.979 0.2 1 313 695 35 VAL H H 9.188 0.02 1 314 695 35 VAL HA H 5.292 0.02 1 315 695 35 VAL HB H 2.511 0.02 1 316 695 35 VAL HG1 H 1.124 0.02 2 317 695 35 VAL HG2 H 0.906 0.02 2 318 695 35 VAL CA C 61.006 0.3 1 319 695 35 VAL CB C 34.111 0.3 1 320 695 35 VAL CG1 C 21.866 0.3 2 321 695 35 VAL CG2 C 22.125 0.3 2 322 695 35 VAL N N 120.931 0.2 1 323 696 36 ARG H H 9.601 0.02 1 324 696 36 ARG HA H 5.319 0.02 1 325 696 36 ARG HB2 H 2.109 0.02 2 326 696 36 ARG HB3 H 1.227 0.02 2 327 696 36 ARG HG2 H 1.613 0.02 1 328 696 36 ARG HG3 H 1.613 0.02 1 329 696 36 ARG HD2 H 3.308 0.02 2 330 696 36 ARG HD3 H 2.295 0.02 2 331 696 36 ARG CA C 51.627 0.3 1 332 696 36 ARG CB C 33.874 0.3 1 333 696 36 ARG CG C 26.151 0.3 1 334 696 36 ARG CD C 43.410 0.3 1 335 696 36 ARG N N 122.596 0.2 1 336 697 37 GLN H H 7.935 0.02 1 337 697 37 GLN HA H 4.412 0.02 1 338 697 37 GLN HB2 H 1.499 0.02 1 339 697 37 GLN HB3 H 1.499 0.02 1 340 697 37 GLN HG2 H 2.207 0.02 1 341 697 37 GLN HG3 H 2.207 0.02 1 342 697 37 GLN CA C 54.988 0.3 1 343 697 37 GLN CB C 30.197 0.3 1 344 697 37 GLN CG C 33.498 0.3 1 345 697 37 GLN N N 124.884 0.2 1 346 698 38 ARG H H 8.287 0.02 1 347 698 38 ARG N N 126.219 0.2 1 348 705 45 PHE HA H 5.511 0.02 1 349 705 45 PHE HB2 H 3.074 0.02 2 350 705 45 PHE HB3 H 2.663 0.02 2 351 705 45 PHE HD1 H 6.688 0.02 3 352 705 45 PHE HD2 H 6.688 0.02 3 353 705 45 PHE CA C 55.986 0.3 1 354 705 45 PHE CB C 44.925 0.3 1 355 705 45 PHE CD1 C 131.521 0.3 3 356 705 45 PHE CD2 C 131.521 0.3 3 357 706 46 ALA H H 9.507 0.02 1 358 706 46 ALA HA H 5.342 0.02 1 359 706 46 ALA HB H 1.312 0.02 1 360 706 46 ALA CA C 51.228 0.3 1 361 706 46 ALA CB C 22.135 0.3 1 362 706 46 ALA N N 120.420 0.2 1 363 707 47 ILE H H 9.573 0.02 1 364 707 47 ILE HA H 5.031 0.02 1 365 707 47 ILE HB H 1.564 0.02 1 366 707 47 ILE HG12 H 1.692 0.02 2 367 707 47 ILE HG13 H 0.809 0.02 2 368 707 47 ILE HG2 H 0.728 0.02 1 369 707 47 ILE HD1 H 0.508 0.02 1 370 707 47 ILE CA C 60.185 0.3 1 371 707 47 ILE CB C 41.018 0.3 1 372 707 47 ILE CG1 C 28.720 0.3 1 373 707 47 ILE CG2 C 17.619 0.3 1 374 707 47 ILE CD1 C 13.598 0.3 1 375 707 47 ILE N N 120.742 0.2 1 376 708 48 SER H H 8.933 0.02 1 377 708 48 SER HA H 5.582 0.02 1 378 708 48 SER HB2 H 3.360 0.02 2 379 708 48 SER HB3 H 3.197 0.02 2 380 708 48 SER CA C 58.062 0.3 1 381 708 48 SER CB C 65.224 0.3 1 382 708 48 SER N N 123.510 0.2 1 383 709 49 ILE H H 8.970 0.02 1 384 709 49 ILE HA H 5.184 0.02 1 385 709 49 ILE HB H 1.277 0.02 1 386 709 49 ILE HG12 H 1.491 0.02 2 387 709 49 ILE HG13 H 0.766 0.02 2 388 709 49 ILE HG2 H 0.596 0.02 1 389 709 49 ILE HD1 H 0.509 0.02 1 390 709 49 ILE CA C 57.952 0.3 1 391 709 49 ILE CB C 42.880 0.3 1 392 709 49 ILE CG1 C 28.365 0.3 1 393 709 49 ILE CG2 C 16.110 0.3 1 394 709 49 ILE CD1 C 14.469 0.3 1 395 709 49 ILE N N 122.441 0.2 1 396 710 50 LYS H H 8.521 0.02 1 397 710 50 LYS HA H 4.656 0.02 1 398 710 50 LYS HB2 H 2.210 0.02 2 399 710 50 LYS HB3 H 1.466 0.02 2 400 710 50 LYS HG2 H 1.599 0.02 2 401 710 50 LYS HG3 H 1.070 0.02 2 402 710 50 LYS HD2 H 1.544 0.02 2 403 710 50 LYS HD3 H 1.429 0.02 2 404 710 50 LYS HE2 H 2.937 0.02 2 405 710 50 LYS HE3 H 2.832 0.02 2 406 710 50 LYS CA C 54.431 0.3 1 407 710 50 LYS CB C 33.077 0.3 1 408 710 50 LYS CG C 23.845 0.3 1 409 710 50 LYS CD C 27.667 0.3 1 410 710 50 LYS CE C 42.853 0.3 1 411 710 50 LYS N N 129.115 0.2 1 412 711 51 TYR H H 9.124 0.02 1 413 711 51 TYR HA H 4.401 0.02 1 414 711 51 TYR HB2 H 2.759 0.02 2 415 711 51 TYR HB3 H 2.372 0.02 2 416 711 51 TYR HD1 H 6.904 0.02 3 417 711 51 TYR HD2 H 6.904 0.02 3 418 711 51 TYR HE1 H 6.843 0.02 3 419 711 51 TYR HE2 H 6.843 0.02 3 420 711 51 TYR CA C 59.580 0.3 1 421 711 51 TYR CB C 40.956 0.3 1 422 711 51 TYR CD1 C 132.637 0.3 3 423 711 51 TYR CD2 C 132.637 0.3 3 424 711 51 TYR CE1 C 118.828 0.3 3 425 711 51 TYR CE2 C 118.828 0.3 3 426 711 51 TYR N N 129.422 0.2 1 427 712 52 ASN H H 8.845 0.02 1 428 712 52 ASN HA H 4.029 0.02 1 429 712 52 ASN HB2 H 2.998 0.02 2 430 712 52 ASN HB3 H 2.102 0.02 2 431 712 52 ASN CA C 54.218 0.3 1 432 712 52 ASN CB C 36.670 0.3 1 433 712 52 ASN N N 127.756 0.2 1 434 713 53 VAL H H 8.620 0.02 1 435 713 53 VAL HA H 3.610 0.02 1 436 713 53 VAL HB H 2.475 0.02 1 437 713 53 VAL HG1 H 0.951 0.02 2 438 713 53 VAL HG2 H 0.804 0.02 2 439 713 53 VAL CA C 64.022 0.3 1 440 713 53 VAL CB C 31.420 0.3 1 441 713 53 VAL CG1 C 22.850 0.3 2 442 713 53 VAL CG2 C 21.238 0.3 2 443 713 53 VAL N N 113.908 0.2 1 444 714 54 GLU H H 7.625 0.02 1 445 714 54 GLU HA H 4.531 0.02 1 446 714 54 GLU HB2 H 1.935 0.02 2 447 714 54 GLU HB3 H 1.848 0.02 2 448 714 54 GLU HG2 H 2.195 0.02 1 449 714 54 GLU HG3 H 2.195 0.02 1 450 714 54 GLU CA C 54.837 0.3 1 451 714 54 GLU CB C 33.634 0.3 1 452 714 54 GLU CG C 36.371 0.3 1 453 714 54 GLU N N 119.561 0.2 1 454 715 55 VAL H H 8.315 0.02 1 455 715 55 VAL HA H 4.352 0.02 1 456 715 55 VAL HB H 1.800 0.02 1 457 715 55 VAL HG1 H 0.753 0.02 2 458 715 55 VAL HG2 H 0.307 0.02 2 459 715 55 VAL CA C 61.749 0.3 1 460 715 55 VAL CB C 31.923 0.3 1 461 715 55 VAL CG1 C 22.211 0.3 2 462 715 55 VAL CG2 C 22.673 0.3 2 463 715 55 VAL N N 119.998 0.2 1 464 716 56 LYS H H 8.745 0.02 1 465 716 56 LYS HA H 4.401 0.02 1 466 716 56 LYS HB2 H 1.426 0.02 2 467 716 56 LYS HB3 H 1.355 0.02 2 468 716 56 LYS HG2 H 1.351 0.02 2 469 716 56 LYS HG3 H 1.204 0.02 2 470 716 56 LYS HD2 H 1.433 0.02 1 471 716 56 LYS HD3 H 1.433 0.02 1 472 716 56 LYS HE2 H 2.938 0.02 2 473 716 56 LYS HE3 H 2.876 0.02 2 474 716 56 LYS CA C 53.237 0.3 1 475 716 56 LYS CB C 34.763 0.3 1 476 716 56 LYS CG C 24.912 0.3 1 477 716 56 LYS CD C 28.742 0.3 1 478 716 56 LYS CE C 42.125 0.3 1 479 716 56 LYS N N 125.840 0.2 1 480 717 57 HIS H H 8.782 0.02 1 481 717 57 HIS HA H 5.694 0.02 1 482 717 57 HIS HB2 H 2.573 0.02 1 483 717 57 HIS HB3 H 2.573 0.02 1 484 717 57 HIS HD2 H 6.851 0.02 1 485 717 57 HIS HE1 H 7.107 0.02 1 486 717 57 HIS CA C 54.593 0.3 1 487 717 57 HIS CB C 34.677 0.3 1 488 717 57 HIS CD2 C 120.633 0.3 1 489 717 57 HIS CE1 C 137.328 0.3 1 490 717 57 HIS N N 118.548 0.2 1 491 718 58 ILE H H 9.750 0.02 1 492 718 58 ILE HA H 4.492 0.02 1 493 718 58 ILE HB H 1.455 0.02 1 494 718 58 ILE HG12 H 0.907 0.02 2 495 718 58 ILE HG13 H 0.165 0.02 2 496 718 58 ILE HG2 H 0.774 0.02 1 497 718 58 ILE HD1 H 0.116 0.02 1 498 718 58 ILE CA C 59.585 0.3 1 499 718 58 ILE CB C 42.951 0.3 1 500 718 58 ILE CG1 C 26.837 0.3 1 501 718 58 ILE CG2 C 18.547 0.3 1 502 718 58 ILE CD1 C 14.433 0.3 1 503 718 58 ILE N N 125.180 0.2 1 504 719 59 LYS H H 9.075 0.02 1 505 719 59 LYS N N 129.188 0.2 1 506 720 60 ILE H H 8.128 0.02 1 507 720 60 ILE HA H 4.458 0.02 1 508 720 60 ILE HB H 1.794 0.02 1 509 720 60 ILE HG12 H 1.498 0.02 2 510 720 60 ILE HG13 H 0.742 0.02 2 511 720 60 ILE HG2 H 0.922 0.02 1 512 720 60 ILE HD1 H 0.678 0.02 1 513 720 60 ILE CA C 60.551 0.3 1 514 720 60 ILE CB C 38.371 0.3 1 515 720 60 ILE CG1 C 26.913 0.3 1 516 720 60 ILE CG2 C 17.873 0.3 1 517 720 60 ILE CD1 C 14.373 0.3 1 518 720 60 ILE N N 124.196 0.2 1 519 721 61 MET H H 8.785 0.02 1 520 721 61 MET HA H 4.580 0.02 1 521 721 61 MET HB2 H 2.552 0.02 2 522 721 61 MET HB3 H 2.332 0.02 2 523 721 61 MET HG2 H 2.099 0.02 2 524 721 61 MET HG3 H 1.848 0.02 2 525 721 61 MET CA C 55.389 0.3 1 526 721 61 MET CB C 32.650 0.3 1 527 721 61 MET CG C 34.418 0.3 1 528 721 61 MET N N 126.661 0.2 1 529 722 62 THR H H 8.535 0.02 1 530 722 62 THR HA H 5.037 0.02 1 531 722 62 THR HB H 3.979 0.02 1 532 722 62 THR HG2 H 1.032 0.02 1 533 722 62 THR CA C 59.730 0.3 1 534 722 62 THR CB C 70.482 0.3 1 535 722 62 THR CG2 C 21.079 0.3 1 536 722 62 THR N N 112.057 0.2 1 537 723 63 ALA H H 7.517 0.02 1 538 723 63 ALA HA H 4.261 0.02 1 539 723 63 ALA HB H 1.331 0.02 1 540 723 63 ALA CA C 53.051 0.3 1 541 723 63 ALA CB C 19.979 0.3 1 542 723 63 ALA N N 125.469 0.2 1 543 724 64 GLU H H 9.090 0.02 1 544 724 64 GLU HA H 3.847 0.02 1 545 724 64 GLU HB2 H 2.146 0.02 2 546 724 64 GLU HB3 H 2.027 0.02 2 547 724 64 GLU HG2 H 2.098 0.02 1 548 724 64 GLU HG3 H 2.098 0.02 1 549 724 64 GLU CA C 57.054 0.3 1 550 724 64 GLU CB C 27.501 0.3 1 551 724 64 GLU CG C 36.624 0.3 1 552 724 64 GLU N N 118.482 0.2 1 553 725 65 GLY H H 8.286 0.02 1 554 725 65 GLY HA2 H 4.029 0.02 2 555 725 65 GLY HA3 H 3.570 0.02 2 556 725 65 GLY CA C 45.629 0.3 1 557 725 65 GLY N N 105.532 0.2 1 558 726 66 LEU H H 7.258 0.02 1 559 726 66 LEU HA H 4.872 0.02 1 560 726 66 LEU HB2 H 1.613 0.02 2 561 726 66 LEU HB3 H 1.212 0.02 2 562 726 66 LEU HG H 1.453 0.02 1 563 726 66 LEU HD1 H 0.686 0.02 2 564 726 66 LEU HD2 H 0.683 0.02 2 565 726 66 LEU CA C 53.022 0.3 1 566 726 66 LEU CB C 44.226 0.3 1 567 726 66 LEU CG C 26.724 0.3 1 568 726 66 LEU CD1 C 25.386 0.3 2 569 726 66 LEU CD2 C 23.042 0.3 2 570 726 66 LEU N N 119.672 0.2 1 571 727 67 TYR H H 8.981 0.02 1 572 727 67 TYR HA H 5.038 0.02 1 573 727 67 TYR HB2 H 2.571 0.02 2 574 727 67 TYR HB3 H 2.437 0.02 2 575 727 67 TYR HD1 H 6.773 0.02 3 576 727 67 TYR HD2 H 6.773 0.02 3 577 727 67 TYR HE1 H 6.709 0.02 3 578 727 67 TYR HE2 H 6.709 0.02 3 579 727 67 TYR CA C 57.188 0.3 1 580 727 67 TYR CB C 40.700 0.3 1 581 727 67 TYR CD1 C 132.524 0.3 3 582 727 67 TYR CD2 C 132.524 0.3 3 583 727 67 TYR CE1 C 118.506 0.3 3 584 727 67 TYR CE2 C 118.506 0.3 3 585 727 67 TYR N N 120.022 0.2 1 586 728 68 ARG H H 8.932 0.02 1 587 728 68 ARG HA H 5.167 0.02 1 588 728 68 ARG HB2 H 2.284 0.02 2 589 728 68 ARG HB3 H 1.924 0.02 2 590 728 68 ARG HG2 H 1.583 0.02 2 591 728 68 ARG HG3 H 1.208 0.02 2 592 728 68 ARG HD2 H 2.995 0.02 2 593 728 68 ARG HD3 H 2.958 0.02 2 594 728 68 ARG CA C 55.665 0.3 1 595 728 68 ARG CB C 33.943 0.3 1 596 728 68 ARG CG C 26.755 0.3 1 597 728 68 ARG CD C 43.661 0.3 1 598 728 68 ARG N N 119.244 0.2 1 599 729 69 ILE H H 9.651 0.02 1 600 729 69 ILE HA H 4.879 0.02 1 601 729 69 ILE HB H 2.015 0.02 1 602 729 69 ILE HG12 H 1.466 0.02 2 603 729 69 ILE HG13 H 0.974 0.02 2 604 729 69 ILE HG2 H 0.892 0.02 1 605 729 69 ILE HD1 H 0.229 0.02 1 606 729 69 ILE CA C 61.761 0.3 1 607 729 69 ILE CB C 39.922 0.3 1 608 729 69 ILE CG1 C 26.042 0.3 1 609 729 69 ILE CG2 C 19.658 0.3 1 610 729 69 ILE CD1 C 13.928 0.3 1 611 729 69 ILE N N 113.814 0.2 1 612 730 70 THR H H 8.026 0.02 1 613 730 70 THR HA H 4.647 0.02 1 614 730 70 THR HB H 4.289 0.02 1 615 730 70 THR HG2 H 1.148 0.02 1 616 730 70 THR CA C 59.035 0.3 1 617 730 70 THR CB C 70.541 0.3 1 618 730 70 THR CG2 C 22.019 0.3 1 619 730 70 THR N N 113.586 0.2 1 620 731 71 GLU H H 8.751 0.02 1 621 731 71 GLU HA H 3.961 0.02 1 622 731 71 GLU HB2 H 1.909 0.02 1 623 731 71 GLU HB3 H 1.909 0.02 1 624 731 71 GLU HG2 H 2.186 0.02 2 625 731 71 GLU HG3 H 2.159 0.02 2 626 731 71 GLU CA C 58.507 0.3 1 627 731 71 GLU CB C 29.539 0.3 1 628 731 71 GLU CG C 35.936 0.3 1 629 731 71 GLU N N 120.154 0.2 1 630 732 72 LYS H H 7.966 0.02 1 631 732 72 LYS HA H 4.035 0.02 1 632 732 72 LYS HB2 H 1.787 0.02 2 633 732 72 LYS HB3 H 1.631 0.02 2 634 732 72 LYS HG2 H 1.346 0.02 2 635 732 72 LYS HG3 H 1.295 0.02 2 636 732 72 LYS HD2 H 1.561 0.02 2 637 732 72 LYS HD3 H 1.454 0.02 2 638 732 72 LYS HE2 H 2.938 0.02 2 639 732 72 LYS HE3 H 2.878 0.02 2 640 732 72 LYS CA C 57.469 0.3 1 641 732 72 LYS CB C 33.052 0.3 1 642 732 72 LYS CG C 25.365 0.3 1 643 732 72 LYS CD C 28.949 0.3 1 644 732 72 LYS CE C 42.023 0.3 1 645 732 72 LYS N N 114.949 0.2 1 646 733 73 LYS H H 6.920 0.02 1 647 733 73 LYS HA H 4.191 0.02 1 648 733 73 LYS HB2 H 1.327 0.02 1 649 733 73 LYS HB3 H 1.327 0.02 1 650 733 73 LYS HG2 H 0.703 0.02 1 651 733 73 LYS HG3 H 0.703 0.02 1 652 733 73 LYS HD2 H 1.199 0.02 2 653 733 73 LYS HD3 H 1.092 0.02 2 654 733 73 LYS HE2 H 2.198 0.02 1 655 733 73 LYS HE3 H 2.198 0.02 1 656 733 73 LYS CA C 55.247 0.3 1 657 733 73 LYS CB C 34.529 0.3 1 658 733 73 LYS CG C 24.180 0.3 1 659 733 73 LYS CD C 28.185 0.3 1 660 733 73 LYS CE C 41.668 0.3 1 661 733 73 LYS N N 119.107 0.2 1 662 734 74 ALA H H 7.978 0.02 1 663 734 74 ALA HA H 4.953 0.02 1 664 734 74 ALA HB H 1.125 0.02 1 665 734 74 ALA CA C 50.045 0.3 1 666 734 74 ALA CB C 23.115 0.3 1 667 734 74 ALA N N 126.893 0.2 1 668 735 75 PHE H H 9.109 0.02 1 669 735 75 PHE HA H 4.749 0.02 1 670 735 75 PHE HB2 H 3.209 0.02 2 671 735 75 PHE HB3 H 2.751 0.02 2 672 735 75 PHE HD1 H 7.206 0.02 3 673 735 75 PHE HD2 H 7.206 0.02 3 674 735 75 PHE HE1 H 7.331 0.02 3 675 735 75 PHE HE2 H 7.331 0.02 3 676 735 75 PHE CA C 56.757 0.3 1 677 735 75 PHE CB C 43.552 0.3 1 678 735 75 PHE CD1 C 130.101 0.3 3 679 735 75 PHE CD2 C 130.101 0.3 3 680 735 75 PHE CE1 C 130.232 0.3 3 681 735 75 PHE CE2 C 130.232 0.3 3 682 735 75 PHE N N 117.225 0.2 1 683 736 76 ARG H H 9.094 0.02 1 684 736 76 ARG HA H 4.507 0.02 1 685 736 76 ARG HB2 H 1.970 0.02 2 686 736 76 ARG HB3 H 1.857 0.02 2 687 736 76 ARG HG2 H 1.656 0.02 1 688 736 76 ARG HG3 H 1.656 0.02 1 689 736 76 ARG HD2 H 3.206 0.02 2 690 736 76 ARG HD3 H 3.173 0.02 2 691 736 76 ARG CA C 56.905 0.3 1 692 736 76 ARG CB C 30.136 0.3 1 693 736 76 ARG CG C 27.350 0.3 1 694 736 76 ARG CD C 43.238 0.3 1 695 736 76 ARG N N 119.450 0.2 1 696 737 77 GLY H H 7.130 0.02 1 697 737 77 GLY HA2 H 3.840 0.02 2 698 737 77 GLY HA3 H 3.633 0.02 2 699 737 77 GLY CA C 44.722 0.3 1 700 737 77 GLY N N 104.065 0.2 1 701 738 78 LEU H H 7.835 0.02 1 702 738 78 LEU HA H 3.365 0.02 1 703 738 78 LEU HB2 H 1.100 0.02 2 704 738 78 LEU HB3 H 0.909 0.02 2 705 738 78 LEU HG H 1.049 0.02 1 706 738 78 LEU HD1 H 0.182 0.02 2 707 738 78 LEU HD2 H 0.202 0.02 2 708 738 78 LEU CA C 57.107 0.3 1 709 738 78 LEU CB C 42.095 0.3 1 710 738 78 LEU CG C 26.235 0.3 1 711 738 78 LEU CD1 C 24.579 0.3 2 712 738 78 LEU CD2 C 23.988 0.3 2 713 738 78 LEU N N 120.961 0.2 1 714 739 79 THR H H 8.104 0.02 1 715 739 79 THR HA H 3.577 0.02 1 716 739 79 THR HB H 3.998 0.02 1 717 739 79 THR HG2 H 1.092 0.02 1 718 739 79 THR CA C 66.407 0.3 1 719 739 79 THR CB C 67.509 0.3 1 720 739 79 THR CG2 C 22.190 0.3 1 721 739 79 THR N N 112.253 0.2 1 722 740 80 GLU H H 8.107 0.02 1 723 740 80 GLU HA H 3.821 0.02 1 724 740 80 GLU HB2 H 2.046 0.02 1 725 740 80 GLU HB3 H 2.046 0.02 1 726 740 80 GLU HG2 H 2.473 0.02 2 727 740 80 GLU HG3 H 2.323 0.02 2 728 740 80 GLU CA C 60.180 0.3 1 729 740 80 GLU CB C 29.574 0.3 1 730 740 80 GLU CG C 37.546 0.3 1 731 740 80 GLU N N 121.052 0.2 1 732 741 81 LEU H H 6.748 0.02 1 733 741 81 LEU HA H 2.026 0.02 1 734 741 81 LEU HB2 H 1.549 0.02 2 735 741 81 LEU HB3 H 1.107 0.02 2 736 741 81 LEU HG H 0.891 0.02 1 737 741 81 LEU HD1 H 1.352 0.02 2 738 741 81 LEU HD2 H 0.537 0.02 2 739 741 81 LEU CA C 58.626 0.3 1 740 741 81 LEU CB C 41.969 0.3 1 741 741 81 LEU CG C 28.444 0.3 1 742 741 81 LEU CD1 C 27.554 0.3 2 743 741 81 LEU CD2 C 24.386 0.3 2 744 741 81 LEU N N 121.757 0.2 1 745 742 82 VAL H H 7.674 0.02 1 746 742 82 VAL HA H 2.725 0.02 1 747 742 82 VAL HB H 1.129 0.02 1 748 742 82 VAL HG1 H -0.325 0.02 2 749 742 82 VAL HG2 H -0.400 0.02 2 750 742 82 VAL CA C 66.919 0.3 1 751 742 82 VAL CB C 31.240 0.3 1 752 742 82 VAL CG1 C 22.439 0.3 2 753 742 82 VAL CG2 C 19.466 0.3 2 754 742 82 VAL N N 119.239 0.2 1 755 743 83 GLU H H 8.174 0.02 1 756 743 83 GLU HA H 4.046 0.02 1 757 743 83 GLU HB2 H 1.925 0.02 2 758 743 83 GLU HB3 H 1.815 0.02 2 759 743 83 GLU HG2 H 2.496 0.02 2 760 743 83 GLU HG3 H 2.430 0.02 2 761 743 83 GLU CA C 59.092 0.3 1 762 743 83 GLU CB C 29.260 0.3 1 763 743 83 GLU CG C 37.010 0.3 1 764 743 83 GLU N N 116.277 0.2 1 765 744 84 PHE H H 7.556 0.02 1 766 744 84 PHE HA H 3.890 0.02 1 767 744 84 PHE HB2 H 2.852 0.02 2 768 744 84 PHE HB3 H 2.528 0.02 2 769 744 84 PHE HD1 H 7.046 0.02 3 770 744 84 PHE HD2 H 7.046 0.02 3 771 744 84 PHE HE1 H 7.057 0.02 3 772 744 84 PHE HE2 H 7.057 0.02 3 773 744 84 PHE CA C 62.629 0.3 1 774 744 84 PHE CB C 39.723 0.3 1 775 744 84 PHE CD1 C 131.586 0.3 3 776 744 84 PHE CD2 C 131.586 0.3 3 777 744 84 PHE N N 119.399 0.2 1 778 745 85 TYR H H 7.503 0.02 1 779 745 85 TYR HA H 4.992 0.02 1 780 745 85 TYR HB2 H 3.195 0.02 2 781 745 85 TYR HB3 H 2.280 0.02 2 782 745 85 TYR HD1 H 6.871 0.02 3 783 745 85 TYR HD2 H 6.871 0.02 3 784 745 85 TYR HE1 H 6.904 0.02 3 785 745 85 TYR HE2 H 6.904 0.02 3 786 745 85 TYR CA C 60.978 0.3 1 787 745 85 TYR CB C 36.828 0.3 1 788 745 85 TYR CD1 C 130.335 0.3 3 789 745 85 TYR CD2 C 130.335 0.3 3 790 745 85 TYR CE1 C 118.815 0.3 3 791 745 85 TYR CE2 C 118.815 0.3 3 792 745 85 TYR N N 117.583 0.2 1 793 746 86 GLN H H 7.882 0.02 1 794 746 86 GLN HA H 4.305 0.02 1 795 746 86 GLN HB2 H 2.191 0.02 2 796 746 86 GLN HB3 H 1.944 0.02 2 797 746 86 GLN HG2 H 2.436 0.02 1 798 746 86 GLN HG3 H 2.436 0.02 1 799 746 86 GLN CA C 58.272 0.3 1 800 746 86 GLN CB C 30.334 0.3 1 801 746 86 GLN CG C 34.996 0.3 1 802 746 86 GLN N N 118.412 0.2 1 803 747 87 GLN H H 6.860 0.02 1 804 747 87 GLN HA H 4.252 0.02 1 805 747 87 GLN HB2 H 1.895 0.02 2 806 747 87 GLN HB3 H 1.637 0.02 2 807 747 87 GLN HG2 H 2.221 0.02 2 808 747 87 GLN HG3 H 2.145 0.02 2 809 747 87 GLN CA C 55.466 0.3 1 810 747 87 GLN CB C 30.772 0.3 1 811 747 87 GLN CG C 33.526 0.3 1 812 747 87 GLN N N 114.714 0.2 1 813 748 88 ASN H H 7.459 0.02 1 814 748 88 ASN HA H 4.455 0.02 1 815 748 88 ASN HB2 H 2.101 0.02 2 816 748 88 ASN HB3 H 1.665 0.02 2 817 748 88 ASN CA C 52.113 0.3 1 818 748 88 ASN CB C 41.185 0.3 1 819 748 88 ASN N N 119.061 0.2 1 820 749 89 SER H H 8.189 0.02 1 821 749 89 SER HA H 3.742 0.02 1 822 749 89 SER HB2 H 3.854 0.02 2 823 749 89 SER HB3 H 3.563 0.02 2 824 749 89 SER CA C 58.103 0.3 1 825 749 89 SER CB C 62.774 0.3 1 826 749 89 SER N N 111.571 0.2 1 827 750 90 LEU H H 8.329 0.02 1 828 750 90 LEU HA H 4.196 0.02 1 829 750 90 LEU HB2 H 2.150 0.02 2 830 750 90 LEU HB3 H 1.572 0.02 2 831 750 90 LEU HG H 1.617 0.02 1 832 750 90 LEU HD1 H 0.434 0.02 2 833 750 90 LEU HD2 H 0.292 0.02 2 834 750 90 LEU CA C 57.169 0.3 1 835 750 90 LEU CB C 42.491 0.3 1 836 750 90 LEU CG C 27.683 0.3 1 837 750 90 LEU CD1 C 25.545 0.3 2 838 750 90 LEU CD2 C 23.751 0.3 2 839 750 90 LEU N N 126.051 0.2 1 840 751 91 LYS H H 8.311 0.02 1 841 751 91 LYS HA H 4.290 0.02 1 842 751 91 LYS HB2 H 1.807 0.02 2 843 751 91 LYS HB3 H 1.462 0.02 2 844 751 91 LYS HG2 H 1.280 0.02 2 845 751 91 LYS HG3 H 1.166 0.02 2 846 751 91 LYS HD2 H 1.638 0.02 2 847 751 91 LYS HD3 H 1.476 0.02 2 848 751 91 LYS HE2 H 2.871 0.02 1 849 751 91 LYS HE3 H 2.871 0.02 1 850 751 91 LYS CA C 57.734 0.3 1 851 751 91 LYS CB C 32.295 0.3 1 852 751 91 LYS CG C 24.057 0.3 1 853 751 91 LYS CD C 29.145 0.3 1 854 751 91 LYS CE C 42.125 0.3 1 855 751 91 LYS N N 120.830 0.2 1 856 752 92 ASP H H 7.238 0.02 1 857 752 92 ASP HA H 4.405 0.02 1 858 752 92 ASP HB2 H 2.776 0.02 1 859 752 92 ASP HB3 H 2.776 0.02 1 860 752 92 ASP CA C 55.931 0.3 1 861 752 92 ASP CB C 40.987 0.3 1 862 752 92 ASP N N 116.180 0.2 1 863 753 93 CYS H H 7.914 0.02 1 864 753 93 CYS HA H 4.394 0.02 1 865 753 93 CYS HB2 H 2.564 0.02 2 866 753 93 CYS HB3 H 2.171 0.02 2 867 753 93 CYS CA C 58.714 0.3 1 868 753 93 CYS CB C 30.072 0.3 1 869 753 93 CYS N N 115.002 0.2 1 870 754 94 PHE H H 8.135 0.02 1 871 754 94 PHE HA H 4.651 0.02 1 872 754 94 PHE HB2 H 3.026 0.02 2 873 754 94 PHE HB3 H 2.633 0.02 2 874 754 94 PHE HD1 H 7.109 0.02 3 875 754 94 PHE HD2 H 7.109 0.02 3 876 754 94 PHE HE1 H 7.211 0.02 3 877 754 94 PHE HE2 H 7.211 0.02 3 878 754 94 PHE CA C 56.694 0.3 1 879 754 94 PHE CB C 41.007 0.3 1 880 754 94 PHE CD1 C 132.768 0.3 3 881 754 94 PHE CD2 C 132.768 0.3 3 882 754 94 PHE CE1 C 132.636 0.3 3 883 754 94 PHE CE2 C 132.636 0.3 3 884 754 94 PHE N N 119.117 0.2 1 885 755 95 LYS H H 8.299 0.02 1 886 755 95 LYS HA H 4.076 0.02 1 887 755 95 LYS HB2 H 1.658 0.02 2 888 755 95 LYS HB3 H 1.610 0.02 2 889 755 95 LYS HG2 H 1.299 0.02 2 890 755 95 LYS HG3 H 1.269 0.02 2 891 755 95 LYS HD2 H 1.422 0.02 1 892 755 95 LYS HD3 H 1.422 0.02 1 893 755 95 LYS HE2 H 2.694 0.02 2 894 755 95 LYS HE3 H 2.522 0.02 2 895 755 95 LYS CA C 58.638 0.3 1 896 755 95 LYS CB C 32.473 0.3 1 897 755 95 LYS CG C 24.613 0.3 1 898 755 95 LYS CD C 29.037 0.3 1 899 755 95 LYS CE C 41.734 0.3 1 900 755 95 LYS N N 122.156 0.2 1 901 756 96 SER H H 8.565 0.02 1 902 756 96 SER HA H 4.272 0.02 1 903 756 96 SER HB2 H 3.946 0.02 1 904 756 96 SER HB3 H 3.946 0.02 1 905 756 96 SER CA C 58.662 0.3 1 906 756 96 SER CB C 63.092 0.3 1 907 756 96 SER N N 112.975 0.2 1 908 757 97 LEU H H 7.736 0.02 1 909 757 97 LEU HA H 3.848 0.02 1 910 757 97 LEU HB2 H 1.236 0.02 2 911 757 97 LEU HB3 H 1.199 0.02 2 912 757 97 LEU HG H 1.202 0.02 1 913 757 97 LEU HD1 H 0.231 0.02 2 914 757 97 LEU HD2 H 0.165 0.02 2 915 757 97 LEU CA C 52.797 0.3 1 916 757 97 LEU CB C 41.793 0.3 1 917 757 97 LEU CG C 26.671 0.3 1 918 757 97 LEU CD1 C 25.489 0.3 2 919 757 97 LEU CD2 C 25.186 0.3 2 920 757 97 LEU N N 125.232 0.2 1 921 758 98 ASP H H 6.615 0.02 1 922 758 98 ASP HA H 4.503 0.02 1 923 758 98 ASP HB2 H 2.964 0.02 2 924 758 98 ASP HB3 H 2.239 0.02 2 925 758 98 ASP CA C 51.856 0.3 1 926 758 98 ASP CB C 38.702 0.3 1 927 758 98 ASP N N 119.760 0.2 1 928 759 99 THR H H 7.515 0.02 1 929 759 99 THR HA H 4.633 0.02 1 930 759 99 THR HB H 3.881 0.02 1 931 759 99 THR HG2 H 0.457 0.02 1 932 759 99 THR CA C 59.992 0.3 1 933 759 99 THR CB C 68.840 0.3 1 934 759 99 THR CG2 C 19.290 0.3 1 935 759 99 THR N N 115.685 0.2 1 936 760 100 THR H H 7.451 0.02 1 937 760 100 THR HA H 4.532 0.02 1 938 760 100 THR HB H 3.990 0.02 1 939 760 100 THR HG2 H 0.654 0.02 1 940 760 100 THR CA C 60.634 0.3 1 941 760 100 THR CB C 70.910 0.3 1 942 760 100 THR CG2 C 21.441 0.3 1 943 760 100 THR N N 113.852 0.2 1 944 761 101 LEU H H 8.214 0.02 1 945 761 101 LEU HA H 3.494 0.02 1 946 761 101 LEU HB2 H 0.711 0.02 1 947 761 101 LEU HB3 H 0.711 0.02 1 948 761 101 LEU HG H 0.239 0.02 1 949 761 101 LEU HD1 H 1.025 0.02 2 950 761 101 LEU HD2 H 0.062 0.02 2 951 761 101 LEU CA C 53.648 0.3 1 952 761 101 LEU CB C 36.222 0.3 1 953 761 101 LEU CG C 26.091 0.3 1 954 761 101 LEU CD1 C 24.852 0.3 2 955 761 101 LEU CD2 C 23.053 0.3 2 956 761 101 LEU N N 117.925 0.2 1 957 762 102 GLN H H 7.026 0.02 1 958 762 102 GLN HA H 3.869 0.02 1 959 762 102 GLN HB2 H 1.417 0.02 2 960 762 102 GLN HB3 H 0.945 0.02 2 961 762 102 GLN HG2 H 1.768 0.02 2 962 762 102 GLN HG3 H 1.226 0.02 2 963 762 102 GLN CA C 59.810 0.3 1 964 762 102 GLN CB C 30.732 0.3 1 965 762 102 GLN CG C 33.903 0.3 1 966 762 102 GLN N N 125.675 0.2 1 967 763 103 PHE H H 7.885 0.02 1 968 763 103 PHE HA H 5.504 0.02 1 969 763 103 PHE HB2 H 3.196 0.02 2 970 763 103 PHE HB3 H 2.936 0.02 2 971 763 103 PHE HD1 H 7.219 0.02 3 972 763 103 PHE HD2 H 7.219 0.02 3 973 763 103 PHE HE1 H 7.393 0.02 3 974 763 103 PHE HE2 H 7.393 0.02 3 975 763 103 PHE CA C 53.051 0.3 1 976 763 103 PHE CB C 40.946 0.3 1 977 763 103 PHE CD1 C 132.111 0.3 3 978 763 103 PHE CD2 C 132.111 0.3 3 979 763 103 PHE CE1 C 131.596 0.3 3 980 763 103 PHE CE2 C 131.596 0.3 3 981 763 103 PHE N N 115.428 0.2 1 982 764 104 PRO HA H 3.581 0.02 1 983 764 104 PRO HB2 H 1.827 0.02 1 984 764 104 PRO HB3 H 1.827 0.02 1 985 764 104 PRO HG2 H 2.418 0.02 2 986 764 104 PRO HG3 H 2.021 0.02 2 987 764 104 PRO HD2 H 4.098 0.02 2 988 764 104 PRO HD3 H 4.056 0.02 2 989 764 104 PRO CA C 62.681 0.3 1 990 764 104 PRO CB C 32.501 0.3 1 991 764 104 PRO CG C 27.925 0.3 1 992 764 104 PRO CD C 50.968 0.3 1 993 765 105 PHE H H 8.247 0.02 1 994 765 105 PHE HA H 4.101 0.02 1 995 765 105 PHE HB2 H 2.981 0.02 2 996 765 105 PHE HB3 H 2.733 0.02 2 997 765 105 PHE HD1 H 7.155 0.02 3 998 765 105 PHE HD2 H 7.155 0.02 3 999 765 105 PHE HE1 H 7.019 0.02 3 1000 765 105 PHE HE2 H 7.019 0.02 3 1001 765 105 PHE CA C 60.555 0.3 1 1002 765 105 PHE CB C 38.242 0.3 1 1003 765 105 PHE CD1 C 132.964 0.3 3 1004 765 105 PHE CD2 C 132.964 0.3 3 1005 765 105 PHE CE1 C 131.494 0.3 3 1006 765 105 PHE CE2 C 131.494 0.3 3 1007 765 105 PHE N N 120.690 0.2 1 1008 766 106 LYS H H 6.769 0.02 1 1009 766 106 LYS HA H 3.911 0.02 1 1010 766 106 LYS HB2 H 1.502 0.02 2 1011 766 106 LYS HB3 H 1.366 0.02 2 1012 766 106 LYS HG2 H 0.492 0.02 2 1013 766 106 LYS HG3 H -0.150 0.02 2 1014 766 106 LYS HD2 H 1.300 0.02 1 1015 766 106 LYS HD3 H 1.300 0.02 1 1016 766 106 LYS HE2 H 2.686 0.02 1 1017 766 106 LYS HE3 H 2.686 0.02 1 1018 766 106 LYS CA C 56.842 0.3 1 1019 766 106 LYS CB C 32.726 0.3 1 1020 766 106 LYS CG C 24.541 0.3 1 1021 766 106 LYS CD C 29.275 0.3 1 1022 766 106 LYS CE C 41.987 0.3 1 1023 766 106 LYS N N 119.431 0.2 1 1024 767 107 GLU H H 7.371 0.02 1 1025 767 107 GLU HA H 3.972 0.02 1 1026 767 107 GLU HB2 H 1.985 0.02 2 1027 767 107 GLU HB3 H 1.807 0.02 2 1028 767 107 GLU HG2 H 2.197 0.02 2 1029 767 107 GLU HG3 H 2.107 0.02 2 1030 767 107 GLU CA C 58.356 0.3 1 1031 767 107 GLU CB C 31.503 0.3 1 1032 767 107 GLU CG C 37.192 0.3 1 1033 767 107 GLU N N 124.435 0.2 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 338 1 ASP HA H 4.594 0.02 1 2 338 1 ASP HB2 H 2.639 0.02 2 3 338 1 ASP HB3 H 2.605 0.02 2 4 338 1 ASP H H 8.388 0.02 1 5 339 2 THR H H 8.061 0.02 1 6 339 2 THR HA H 4.265 0.02 1 7 339 2 THR HB H 4.169 0.02 1 8 339 2 THR HG2 H 1.123 0.02 1 9 340 3 GLU H H 8.366 0.02 1 10 340 3 GLU HA H 4.247 0.02 1 11 340 3 GLU HB2 H 1.959 0.02 2 12 340 3 GLU HB3 H 1.871 0.02 2 13 340 3 GLU HG2 H 2.200 0.02 2 14 340 3 GLU HG3 H 2.152 0.02 2 15 341 4 VAL H H 7.940 0.02 1 16 341 4 VAL HA H 3.977 0.02 1 17 341 4 VAL HB H 1.897 0.02 1 18 341 4 VAL HG1 H 0.778 0.02 1 19 341 4 VAL HG2 H 0.778 0.02 1 20 342 5 PTR H H 7.683 0.02 1 21 342 5 PTR HA H 4.347 0.02 1 22 342 5 PTR HB2 H 3.018 0.02 2 23 342 5 PTR HB3 H 2.765 0.02 2 24 342 5 PTR HD1 H 7.056 0.02 3 25 342 5 PTR HD2 H 7.056 0.02 3 26 342 5 PTR HE1 H 6.889 0.02 3 27 342 5 PTR HE2 H 6.889 0.02 3 28 343 6 GLU H H 8.482 0.02 1 29 343 6 GLU HA H 4.155 0.02 1 30 343 6 GLU HB2 H 1.988 0.02 2 31 343 6 GLU HB3 H 1.887 0.02 2 32 343 6 GLU HG2 H 2.224 0.02 1 33 343 6 GLU HG3 H 2.224 0.02 1 34 344 7 SER H H 8.358 0.02 1 35 344 7 SER HA H 4.156 0.02 1 36 344 7 SER HB2 H 3.770 0.02 1 37 344 7 SER HB3 H 3.770 0.02 1 38 345 8 PRO HA H 4.336 0.02 1 39 345 8 PRO HB2 H 1.978 0.02 1 40 345 8 PRO HB3 H 1.978 0.02 1 41 345 8 PRO HG2 H 2.252 0.02 2 42 345 8 PRO HG3 H 1.906 0.02 2 43 345 8 PRO HD2 H 3.613 0.02 1 44 345 8 PRO HD3 H 3.613 0.02 1 45 346 9 PTR H H 7.370 0.02 1 46 346 9 PTR HA H 4.319 0.02 1 47 346 9 PTR HB2 H 3.015 0.02 2 48 346 9 PTR HB3 H 2.826 0.02 2 49 346 9 PTR HD1 H 7.033 0.02 3 50 346 9 PTR HD2 H 7.033 0.02 3 51 346 9 PTR HE1 H 6.591 0.02 3 52 346 9 PTR HE2 H 6.591 0.02 3 53 347 10 ALA H H 7.870 0.02 1 54 347 10 ALA HA H 4.023 0.02 1 55 347 10 ALA HB H 1.260 0.02 1 56 348 11 ASP H H 8.235 0.02 1 57 348 11 ASP HA H 4.563 0.02 1 58 348 11 ASP HB2 H 2.651 0.02 2 59 348 11 ASP HB3 H 2.523 0.02 2 60 349 12 PRO HA H 4.413 0.02 1 61 349 12 PRO HB2 H 1.991 0.02 2 62 349 12 PRO HB3 H 1.945 0.02 2 63 349 12 PRO HG2 H 2.278 0.02 2 64 349 12 PRO HG3 H 1.870 0.02 2 65 350 13 GLU H H 8.278 0.02 1 66 350 13 GLU HA H 4.216 0.02 1 67 350 13 GLU HB2 H 1.831 0.02 1 68 350 13 GLU HB3 H 1.831 0.02 1 69 350 13 GLU HG2 H 2.161 0.02 2 70 350 13 GLU HG3 H 2.112 0.02 2 stop_ save_