data_19423 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Vav1 SH2 domain complexed with a Syk-derived singly phosphorylated peptide ; _BMRB_accession_number 19423 _BMRB_flat_file_name bmr19423.str _Entry_type original _Submission_date 2013-08-13 _Accession_date 2013-08-13 _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 Piraner Dan . . 3 Gorenstein Nina M. . 4 Geahlen Robert L. . 5 Post Carol B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 563 "13C chemical shifts" 315 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-03 update BMRB 'update entry citation' 2013-08-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Differential recognition of syk-binding sites by each of the two phosphotyrosine-binding pockets of the Vav SH2 domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23955592 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Chih-Hong . . 2 Piraner Dan . . 3 Gorenstein Nina M. . 4 Geahlen Robert L. . 5 'Beth Post' Carol . . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 99 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 897 _Page_last 907 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Vav1 SH2 domain complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Vav1 SH2 domain binding pocket_1' $entity_1 'Vav1 SH2 domain binding pocket_2' $entity_2 entity_PTR $entity_PTR 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 . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; HMQDLSVHLWYAGPMERAGA ESILANRSDGTFLVRQRVKD AAEFAISIKYNVEVKHIKIM TAEGLYRITEKKAFRGLTEL VEFYQQNSLKDCFKSLDTTL QFPFKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 662 HIS 2 663 MET 3 664 GLN 4 665 ASP 5 666 LEU 6 667 SER 7 668 VAL 8 669 HIS 9 670 LEU 10 671 TRP 11 672 TYR 12 673 ALA 13 674 GLY 14 675 PRO 15 676 MET 16 677 GLU 17 678 ARG 18 679 ALA 19 680 GLY 20 681 ALA 21 682 GLU 22 683 SER 23 684 ILE 24 685 LEU 25 686 ALA 26 687 ASN 27 688 ARG 28 689 SER 29 690 ASP 30 691 GLY 31 692 THR 32 693 PHE 33 694 LEU 34 695 VAL 35 696 ARG 36 697 GLN 37 698 ARG 38 699 VAL 39 700 LYS 40 701 ASP 41 702 ALA 42 703 ALA 43 704 GLU 44 705 PHE 45 706 ALA 46 707 ILE 47 708 SER 48 709 ILE 49 710 LYS 50 711 TYR 51 712 ASN 52 713 VAL 53 714 GLU 54 715 VAL 55 716 LYS 56 717 HIS 57 718 ILE 58 719 LYS 59 720 ILE 60 721 MET 61 722 THR 62 723 ALA 63 724 GLU 64 725 GLY 65 726 LEU 66 727 TYR 67 728 ARG 68 729 ILE 69 730 THR 70 731 GLU 71 732 LYS 72 733 LYS 73 734 ALA 74 735 PHE 75 736 ARG 76 737 GLY 77 738 LEU 78 739 THR 79 740 GLU 80 741 LEU 81 742 VAL 82 743 GLU 83 744 PHE 84 745 TYR 85 746 GLN 86 747 GLN 87 748 ASN 88 749 SER 89 750 LEU 90 751 LYS 91 752 ASP 92 753 CYS 93 754 PHE 94 755 LYS 95 756 SER 96 757 LEU 97 758 ASP 98 759 THR 99 760 THR 100 761 LEU 101 762 GLN 102 763 PHE 103 764 PRO 104 765 PHE 105 766 LYS 106 767 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 17632 entity_1 100.00 107 100.00 100.00 2.74e-72 PDB 2CRH "Solution Structure Of The Sh2 Domain Of Human Proto- Oncogene Protein Vav1" 98.11 138 100.00 100.00 4.83e-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 2.74e-72 PDB 2MC1 "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Syk-derived Singly Phosphorylated Peptide" 100.00 107 100.00 100.00 2.74e-72 PDB 2ROR "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Tyrosine-Phosphorylated Peptide From Slp76" 98.11 138 100.00 100.00 4.83e-70 DBJ BAG36112 "unnamed protein product [Homo sapiens]" 98.11 845 100.00 100.00 6.41e-63 DBJ BAG62721 "unnamed protein product [Homo sapiens]" 98.11 748 100.00 100.00 5.18e-63 DBJ BAJ21026 "vav 1 guanine nucleotide exchange factor [synthetic construct]" 98.11 845 100.00 100.00 6.60e-63 EMBL CAA34383 "VAV [Homo sapiens]" 99.06 797 98.10 99.05 4.22e-61 EMBL CAA58783 "VAV [Homo sapiens]" 98.11 539 100.00 100.00 2.05e-64 GB AAC25011 "vav protein [Homo sapiens]" 98.11 845 100.00 100.00 6.60e-63 GB AAH13361 "VAV1 protein [Homo sapiens]" 98.11 790 100.00 100.00 5.60e-63 GB AAI23647 "Vav 1 guanine nucleotide exchange factor [Bos taurus]" 98.11 844 99.04 99.04 2.60e-62 GB AIC59346 "VAV1, partial [synthetic construct]" 98.11 790 100.00 100.00 5.60e-63 GB EAW69057 "vav 1 oncogene, isoform CRA_a [Homo sapiens]" 98.11 787 100.00 100.00 5.88e-63 REF NP_001071542 "proto-oncogene vav [Bos taurus]" 98.11 844 99.04 99.04 2.60e-62 REF NP_001245135 "proto-oncogene vav isoform 2 [Homo sapiens]" 98.11 823 100.00 100.00 6.33e-63 REF NP_001245136 "proto-oncogene vav isoform 3 [Homo sapiens]" 98.11 813 100.00 100.00 7.33e-63 REF NP_001254762 "proto-oncogene vav [Sus scrofa]" 98.11 845 97.12 97.12 5.65e-61 REF NP_005419 "proto-oncogene vav isoform 1 [Homo sapiens]" 98.11 845 100.00 100.00 6.60e-63 SP P15498 "RecName: Full=Proto-oncogene vav" 98.11 845 100.00 100.00 6.60e-63 SP Q08DN7 "RecName: Full=Proto-oncogene vav" 98.11 844 99.04 99.04 2.60e-62 TPG DAA27902 "TPA: proto-oncogene vav-like [Bos taurus]" 98.11 249 99.04 99.04 4.69e-67 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1594.495 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence DTEVYESPXADPE loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 338 ASP 2 339 THR 3 340 GLU 4 341 VAL 5 342 TYR 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 PTR _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CG CG C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? HA HA 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 . ? HN2 HN2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? OH OH O . 0 . ? OXT OXT O . 0 . ? P P P . 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_ ############# # Ligands # ############# save_PTR _Saveframe_category ligand _Mol_type non-polymer _Name_common O-PHOSPHOTYROSINE _Molecular_mass 261.168 _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $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 '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 $entity_1 1 mM '[U-99% 13C; U-99% 15N]' $entity_2 1 mM 'natural abundance' TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _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 4.7 internal direct . . . 1 water C 13 protons ppm 0 na indirect . . . 0.101329118 water N 15 protons ppm 0 na indirect . . . 0.251449530 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '2D 1H-15N HSQC' 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 'Vav1 SH2 domain binding pocket_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 1 HIS HA H 4.626 0.002 1 2 662 1 HIS HB2 H 3.092 0.001 2 3 662 1 HIS HB3 H 3.069 0.002 2 4 662 1 HIS HD2 H 7.005 0.005 1 5 662 1 HIS HE1 H 7.801 0.003 1 6 662 1 HIS CA C 56.778 0.054 1 7 662 1 HIS CB C 31.154 0.047 1 8 662 1 HIS CD2 C 119.828 0.243 1 9 662 1 HIS CE1 C 138.538 0.3 1 10 663 2 MET HA H 4.393 0.001 1 11 663 2 MET HB2 H 2.03 0.005 2 12 663 2 MET HB3 H 1.976 0.013 2 13 663 2 MET HG2 H 2.541 0.004 2 14 663 2 MET HG3 H 2.466 0.002 2 15 663 2 MET CA C 55.716 0.053 1 16 663 2 MET CB C 32.531 0.069 1 17 663 2 MET CG C 31.985 0.078 1 18 664 3 GLN H H 8.347 0.02 1 19 664 3 GLN HA H 4.194 0.001 1 20 664 3 GLN HB2 H 1.969 0.006 2 21 664 3 GLN HB3 H 1.943 0.002 2 22 664 3 GLN CA C 56.303 0.032 1 23 664 3 GLN CB C 29.487 0.061 1 24 664 3 GLN CG C 33.928 0.014 1 25 664 3 GLN N N 121.461 0.2 1 26 665 4 ASP H H 8.265 0.02 1 27 665 4 ASP HA H 4.498 0.002 1 28 665 4 ASP HB2 H 2.704 0.006 2 29 665 4 ASP HB3 H 2.573 0.005 2 30 665 4 ASP CA C 54.025 0.031 1 31 665 4 ASP CB C 40.688 0.121 1 32 665 4 ASP N N 121.497 0.2 1 33 666 5 LEU H H 8.092 0.02 1 34 666 5 LEU HA H 3.897 0.001 1 35 666 5 LEU HB2 H 0.796 0.006 2 36 666 5 LEU HB3 H 0.48 0.003 2 37 666 5 LEU HG H 1.387 0.003 1 38 666 5 LEU HD1 H 0.485 0.003 2 39 666 5 LEU HD2 H 0.593 0.003 2 40 666 5 LEU CA C 55.68 0.099 1 41 666 5 LEU CB C 40.822 0.046 1 42 666 5 LEU CG C 26.382 0.052 1 43 666 5 LEU CD1 C 26.067 0.111 2 44 666 5 LEU CD2 C 22.926 0.05 2 45 666 5 LEU N N 123.706 0.2 1 46 667 6 SER H H 7.959 0.02 1 47 667 6 SER HA H 4.138 0.02 1 48 667 6 SER CB C 63.099 0.3 1 49 667 6 SER N N 111.906 0.2 1 50 668 7 VAL H H 6.671 0.02 1 51 668 7 VAL HA H 3.809 0.001 1 52 668 7 VAL HB H 1.861 0.003 1 53 668 7 VAL HG1 H 0.564 0.001 2 54 668 7 VAL HG2 H 0.332 0.001 2 55 668 7 VAL CA C 62.152 0.039 1 56 668 7 VAL CB C 31.112 0.05 1 57 668 7 VAL CG1 C 20.297 0.025 2 58 668 7 VAL CG2 C 18.343 0.032 2 59 668 7 VAL N N 114.51 0.2 1 60 669 8 HIS H H 7.21 0.02 1 61 669 8 HIS HA H 4.24 0.002 1 62 669 8 HIS HB2 H 1.728 0.006 2 63 669 8 HIS HB3 H 0.783 0.003 2 64 669 8 HIS HD2 H 6.48 0.008 1 65 669 8 HIS HE1 H 7.731 0.02 1 66 669 8 HIS CA C 55.665 0.048 1 67 669 8 HIS CB C 29.748 0.071 1 68 669 8 HIS CD2 C 120.308 0.222 1 69 669 8 HIS CE1 C 138.475 0.3 1 70 669 8 HIS N N 120.261 0.2 1 71 670 9 LEU H H 9.109 0.02 1 72 670 9 LEU HA H 3.874 0.009 1 73 670 9 LEU HB2 H 1.577 0.006 2 74 670 9 LEU HB3 H 1.393 0.004 2 75 670 9 LEU HG H 1.669 0.003 1 76 670 9 LEU HD1 H 0.869 0.004 2 77 670 9 LEU HD2 H 0.653 0.004 2 78 670 9 LEU CA C 56.523 0.128 1 79 670 9 LEU CB C 41.324 0.056 1 80 670 9 LEU CG C 27.23 0.095 1 81 670 9 LEU CD1 C 25.46 0.115 2 82 670 9 LEU CD2 C 22.338 0.055 2 83 670 9 LEU N N 123.545 0.2 1 84 671 10 TRP H H 6.363 0.02 1 85 671 10 TRP HA H 4.707 0.003 1 86 671 10 TRP HB2 H 3.513 0.005 2 87 671 10 TRP HB3 H 2.466 0.002 2 88 671 10 TRP HD1 H 7.323 0.005 1 89 671 10 TRP HE3 H 7.317 0.02 1 90 671 10 TRP HZ2 H 6.681 0.02 1 91 671 10 TRP HZ3 H 6.702 0.02 1 92 671 10 TRP HH2 H 7.008 0.02 1 93 671 10 TRP CA C 53.017 0.047 1 94 671 10 TRP CB C 32.982 0.059 1 95 671 10 TRP CD1 C 129.276 0.232 1 96 671 10 TRP CE3 C 120.715 0.3 1 97 671 10 TRP CZ2 C 115.36 0.3 1 98 671 10 TRP CZ3 C 119.869 0.3 1 99 671 10 TRP CH2 C 123.285 0.3 1 100 671 10 TRP N N 107.363 0.2 1 101 672 11 TYR H H 7.47 0.02 1 102 672 11 TYR HA H 5.119 0.002 1 103 672 11 TYR HB2 H 2.874 0.005 2 104 672 11 TYR HB3 H 2.408 0.003 2 105 672 11 TYR CA C 59.397 0.045 1 106 672 11 TYR CB C 38.439 0.096 1 107 672 11 TYR N N 122.656 0.2 1 108 673 12 ALA H H 9.121 0.02 1 109 673 12 ALA HA H 4.564 0.002 1 110 673 12 ALA HB H 1.131 0.001 1 111 673 12 ALA CA C 51.387 0.021 1 112 673 12 ALA CB C 22.093 0.035 1 113 673 12 ALA N N 129.734 0.2 1 114 674 13 GLY H H 5.211 0.02 1 115 674 13 GLY HA2 H 3.475 0.02 2 116 674 13 GLY HA3 H 4.187 0.001 2 117 674 13 GLY CA C 44.938 0.043 1 118 674 13 GLY N N 103.472 0.2 1 119 675 14 PRO HA H 5.039 0.003 1 120 675 14 PRO HG2 H 2.089 0.007 2 121 675 14 PRO HG3 H 2.007 0.01 2 122 675 14 PRO HD2 H 3.696 0.009 2 123 675 14 PRO HD3 H 3.625 0.008 2 124 675 14 PRO CA C 62.4 0.082 1 125 675 14 PRO CB C 30.129 0.058 1 126 675 14 PRO CG C 27.433 0.085 1 127 675 14 PRO CD C 49.522 0.035 1 128 676 15 MET H H 8.089 0.02 1 129 676 15 MET HA H 4.179 0.004 1 130 676 15 MET HB2 H 2.018 0.006 2 131 676 15 MET HB3 H 1.374 0.002 2 132 676 15 MET HG2 H 2.606 0.004 2 133 676 15 MET HG3 H 2.347 0.006 2 134 676 15 MET CA C 56.351 0.039 1 135 676 15 MET CB C 35.743 0.048 1 136 676 15 MET CG C 30.563 0.073 1 137 676 15 MET N N 126.281 0.2 1 138 677 16 GLU H H 8.747 0.02 1 139 677 16 GLU HA H 4.341 0.002 1 140 677 16 GLU HB2 H 2.246 0.006 2 141 677 16 GLU HB3 H 1.932 0.003 2 142 677 16 GLU HG2 H 2.343 0.002 2 143 677 16 GLU HG3 H 2.276 0.002 2 144 677 16 GLU CA C 55.731 0.034 1 145 677 16 GLU CB C 30.559 0.056 1 146 677 16 GLU CG C 36.666 0.069 1 147 677 16 GLU N N 126.079 0.2 1 148 678 17 ARG H H 9.104 0.02 1 149 678 17 ARG HA H 3.251 0.004 1 150 678 17 ARG HB2 H 1.803 0.008 2 151 678 17 ARG HB3 H 1.454 0.004 2 152 678 17 ARG HG2 H 0.941 0.007 2 153 678 17 ARG HG3 H 0.271 0.006 2 154 678 17 ARG HD2 H 2.744 0.004 2 155 678 17 ARG HD3 H 2.679 0.009 2 156 678 17 ARG CA C 60.814 0.039 1 157 678 17 ARG CB C 29.983 0.071 1 158 678 17 ARG CG C 27.169 0.113 1 159 678 17 ARG CD C 42.771 0.037 1 160 678 17 ARG N N 124.055 0.2 1 161 679 18 ALA H H 8.714 0.02 1 162 679 18 ALA HA H 4.006 0.001 1 163 679 18 ALA HB H 1.315 0.003 1 164 679 18 ALA CA C 55.179 0.023 1 165 679 18 ALA CB C 18.103 0.138 1 166 679 18 ALA N N 118.664 0.2 1 167 680 19 GLY H H 7.243 0.02 1 168 680 19 GLY HA2 H 3.674 0.002 2 169 680 19 GLY HA3 H 3.811 0.003 2 170 680 19 GLY CA C 46.816 0.059 1 171 680 19 GLY N N 106.394 0.2 1 172 681 20 ALA H H 7.596 0.02 1 173 681 20 ALA HA H 3.963 0.002 1 174 681 20 ALA HB H 1.292 0.002 1 175 681 20 ALA CA C 54.544 0.039 1 176 681 20 ALA CB C 18.889 0.102 1 177 681 20 ALA N N 124.684 0.2 1 178 682 21 GLU H H 8.235 0.02 1 179 682 21 GLU HA H 3.727 0.003 1 180 682 21 GLU HG2 H 2.684 0.002 2 181 682 21 GLU HG3 H 2.044 0.007 2 182 682 21 GLU CA C 60.292 0.061 1 183 682 21 GLU CB C 28.244 0.129 1 184 682 21 GLU CG C 37.648 0.065 1 185 682 21 GLU N N 115.855 0.2 1 186 683 22 SER H H 7.761 0.02 1 187 683 22 SER HA H 4.185 0.02 1 188 683 22 SER CB C 62.858 0.3 1 189 683 22 SER N N 112.97 0.2 1 190 684 23 ILE H H 7.537 0.02 1 191 684 23 ILE HA H 3.937 0.003 1 192 684 23 ILE HB H 1.711 0.002 1 193 684 23 ILE HG12 H 1.561 0.003 2 194 684 23 ILE HG2 H 0.756 0.001 1 195 684 23 ILE HD1 H 0.744 0.001 1 196 684 23 ILE CA C 63.728 0.042 1 197 684 23 ILE CB C 38.472 0.088 1 198 684 23 ILE CG1 C 29.643 0.064 1 199 684 23 ILE CG2 C 17.885 0.054 1 200 684 23 ILE CD1 C 13.862 0.022 1 201 684 23 ILE N N 119.799 0.2 1 202 685 24 LEU H H 7.456 0.02 1 203 685 24 LEU HA H 4.145 0.003 1 204 685 24 LEU HB2 H 1.653 0.005 2 205 685 24 LEU HB3 H 1.248 0.006 2 206 685 24 LEU HG H 1.601 0.006 1 207 685 24 LEU HD1 H 0.521 0.002 2 208 685 24 LEU HD2 H 0.565 0.008 2 209 685 24 LEU CA C 55.314 0.052 1 210 685 24 LEU CB C 43.547 0.128 1 211 685 24 LEU CG C 26.828 0.083 1 212 685 24 LEU CD1 C 26.872 0.056 2 213 685 24 LEU CD2 C 22.873 0.123 2 214 685 24 LEU N N 117.098 0.2 1 215 686 25 ALA H H 7.567 0.02 1 216 686 25 ALA HA H 3.717 0.001 1 217 686 25 ALA HB H 1.425 0.001 1 218 686 25 ALA CA C 56.446 0.027 1 219 686 25 ALA CB C 18.792 0.027 1 220 686 25 ALA N N 121.254 0.2 1 221 687 26 ASN H H 8.476 0.02 1 222 687 26 ASN HA H 4.972 0.003 1 223 687 26 ASN HB2 H 2.887 0.002 2 224 687 26 ASN HB3 H 2.628 0.003 2 225 687 26 ASN CA C 52.045 0.046 1 226 687 26 ASN CB C 38.406 0.062 1 227 687 26 ASN N N 112.86 0.2 1 228 688 27 ARG H H 7.283 0.02 1 229 688 27 ARG HA H 4.595 0.002 1 230 688 27 ARG HB2 H 2.239 0.003 2 231 688 27 ARG HB3 H 1.841 0.002 2 232 688 27 ARG HG2 H 1.727 0.004 2 233 688 27 ARG HG3 H 1.68 0.007 2 234 688 27 ARG HD2 H 3.496 0.004 2 235 688 27 ARG HD3 H 3.112 0.004 2 236 688 27 ARG CA C 52.016 0.023 1 237 688 27 ARG CB C 29.096 0.109 1 238 688 27 ARG CG C 27.338 0.093 1 239 688 27 ARG CD C 39.685 0.086 1 240 688 27 ARG N N 117.676 0.2 1 241 689 28 SER H H 8.444 0.02 1 242 689 28 SER HA H 4.345 0.001 1 243 689 28 SER HB2 H 3.854 0.005 2 244 689 28 SER HB3 H 3.666 0.007 2 245 689 28 SER CA C 58.465 0.027 1 246 689 28 SER CB C 64.373 0.093 1 247 689 28 SER N N 114.481 0.2 1 248 690 29 ASP H H 8.959 0.02 1 249 690 29 ASP HA H 4.453 0.003 1 250 690 29 ASP CA C 56.303 0.029 1 251 690 29 ASP CB C 40.748 0.02 1 252 690 29 ASP N N 125.581 0.2 1 253 691 30 GLY H H 9.595 0.02 1 254 691 30 GLY HA2 H 3.624 0.002 2 255 691 30 GLY HA3 H 4.655 0.007 2 256 691 30 GLY CA C 45.159 0.084 1 257 691 30 GLY N N 108.24 0.2 1 258 692 31 THR H H 8.243 0.02 1 259 692 31 THR HA H 5.816 0.002 1 260 692 31 THR HB H 4.026 0.002 1 261 692 31 THR HG2 H 1.225 0.002 1 262 692 31 THR CA C 63.419 0.031 1 263 692 31 THR CB C 67.888 0.023 1 264 692 31 THR CG2 C 20.852 0.163 1 265 692 31 THR N N 120.797 0.2 1 266 693 32 PHE H H 8.981 0.02 1 267 693 32 PHE HA H 6.022 0.002 1 268 693 32 PHE HB2 H 2.951 0.002 2 269 693 32 PHE HB3 H 2.697 0.008 2 270 693 32 PHE CA C 55.149 0.026 1 271 693 32 PHE CB C 45.023 0.037 1 272 693 32 PHE N N 124.1 0.2 1 273 694 33 LEU H H 9.078 0.02 1 274 694 33 LEU HA H 5.092 0.005 1 275 694 33 LEU HB2 H 1.295 0.002 2 276 694 33 LEU HB3 H 1.077 0.005 2 277 694 33 LEU HG H 1.576 0.002 1 278 694 33 LEU HD1 H 0.067 0.001 2 279 694 33 LEU HD2 H 0.546 0.003 2 280 694 33 LEU CA C 53.134 0.056 1 281 694 33 LEU CB C 47.132 0.062 1 282 694 33 LEU CG C 25.032 0.071 1 283 694 33 LEU CD1 C 27.421 0.082 2 284 694 33 LEU CD2 C 24.477 0.087 2 285 694 33 LEU N N 115.868 0.2 1 286 695 34 VAL H H 9.186 0.02 1 287 695 34 VAL HA H 5.267 0.002 1 288 695 34 VAL HB H 2.501 0.002 1 289 695 34 VAL HG1 H 1.129 0.008 2 290 695 34 VAL HG2 H 0.899 0.001 2 291 695 34 VAL CA C 61.052 0.042 1 292 695 34 VAL CB C 34.126 0.05 1 293 695 34 VAL CG1 C 21.792 0.135 2 294 695 34 VAL CG2 C 22.122 0.048 2 295 695 34 VAL N N 120.878 0.2 1 296 696 35 ARG H H 9.578 0.02 1 297 696 35 ARG HA H 5.309 0.005 1 298 696 35 ARG HB2 H 2.091 0.003 2 299 696 35 ARG HB3 H 1.227 0.005 2 300 696 35 ARG HG2 H 1.601 0.008 2 301 696 35 ARG HG3 H 1.361 0.006 2 302 696 35 ARG HD2 H 3.252 0.006 2 303 696 35 ARG HD3 H 2.291 0.006 2 304 696 35 ARG CA C 51.608 0.133 1 305 696 35 ARG CB C 33.983 0.075 1 306 696 35 ARG CG C 26.311 0.097 1 307 696 35 ARG CD C 43.395 0.077 1 308 696 35 ARG N N 122.571 0.2 1 309 697 36 GLN H H 7.978 0.02 1 310 697 36 GLN N N 124.563 0.2 1 311 700 39 LYS HA H 4.565 0.02 1 312 700 39 LYS HB2 H 2.503 0.02 2 313 700 39 LYS HB3 H 2.503 0.02 2 314 700 39 LYS HG2 H 1.129 0.02 2 315 700 39 LYS HG3 H 0.9 0.02 2 316 700 39 LYS CG C 22.085 0.3 1 317 705 44 PHE HA H 5.578 0.003 1 318 705 44 PHE HB2 H 3.065 0.003 2 319 705 44 PHE HB3 H 2.664 0.005 2 320 705 44 PHE CA C 56.172 0.068 1 321 705 44 PHE CB C 44.939 0.04 1 322 706 45 ALA H H 9.443 0.02 1 323 706 45 ALA HA H 5.298 0.002 1 324 706 45 ALA HB H 1.311 0.003 1 325 706 45 ALA CA C 51.199 0.053 1 326 706 45 ALA CB C 22.244 0.079 1 327 706 45 ALA N N 120.633 0.2 1 328 707 46 ILE H H 9.539 0.02 1 329 707 46 ILE HA H 5.046 0.002 1 330 707 46 ILE HB H 1.571 0.003 1 331 707 46 ILE HG12 H 1.698 0.003 2 332 707 46 ILE HG2 H 0.749 0.004 1 333 707 46 ILE HD1 H 0.517 0.006 1 334 707 46 ILE CA C 60.11 0.038 1 335 707 46 ILE CB C 41.247 0.199 1 336 707 46 ILE CG1 C 28.848 0.086 1 337 707 46 ILE CG2 C 17.612 0.086 1 338 707 46 ILE CD1 C 13.711 0.114 1 339 707 46 ILE N N 120.657 0.2 1 340 708 47 SER H H 8.974 0.02 1 341 708 47 SER HA H 5.572 0.003 1 342 708 47 SER HB2 H 3.364 0.002 2 343 708 47 SER HB3 H 3.19 0.002 2 344 708 47 SER CA C 58.172 0.058 1 345 708 47 SER CB C 65.215 0.019 1 346 708 47 SER N N 123.52 0.2 1 347 709 48 ILE H H 8.967 0.02 1 348 709 48 ILE HA H 5.199 0.002 1 349 709 48 ILE HB H 1.301 0.003 1 350 709 48 ILE HG12 H 1.505 0.003 2 351 709 48 ILE HG2 H 0.616 0.005 1 352 709 48 ILE HD1 H 0.534 0.003 1 353 709 48 ILE CA C 57.953 0.059 1 354 709 48 ILE CB C 42.742 0.055 1 355 709 48 ILE CG1 C 28.418 0.06 1 356 709 48 ILE CG2 C 16.219 0.056 1 357 709 48 ILE CD1 C 14.482 0.09 1 358 709 48 ILE N N 122.341 0.2 1 359 710 49 LYS H H 8.526 0.02 1 360 710 49 LYS HA H 4.652 0.005 1 361 710 49 LYS HB2 H 2.205 0.003 2 362 710 49 LYS HB3 H 1.484 0.003 2 363 710 49 LYS HG2 H 1.613 0.004 2 364 710 49 LYS HG3 H 1.086 0.002 2 365 710 49 LYS HD2 H 1.539 0.007 2 366 710 49 LYS HD3 H 1.437 0.005 2 367 710 49 LYS HE2 H 2.949 0.005 2 368 710 49 LYS HE3 H 2.845 0.008 2 369 710 49 LYS CA C 54.455 0.084 1 370 710 49 LYS CB C 33.131 0.11 1 371 710 49 LYS CG C 23.958 0.083 1 372 710 49 LYS CD C 27.764 0.134 1 373 710 49 LYS CE C 42.975 0.113 1 374 710 49 LYS N N 129.17 0.2 1 375 711 50 TYR H H 9.101 0.02 1 376 711 50 TYR HA H 4.423 0.001 1 377 711 50 TYR HB2 H 2.803 0.003 2 378 711 50 TYR HB3 H 2.401 0.002 2 379 711 50 TYR CA C 59.607 0.021 1 380 711 50 TYR CB C 40.762 0.052 1 381 711 50 TYR N N 129.258 0.2 1 382 712 51 ASN H H 8.922 0.02 1 383 712 51 ASN HA H 4.038 0.001 1 384 712 51 ASN HB2 H 3.008 0.002 2 385 712 51 ASN HB3 H 2.075 0.003 2 386 712 51 ASN CA C 54.24 0.068 1 387 712 51 ASN CB C 36.737 0.088 1 388 712 51 ASN N N 128.098 0.2 1 389 713 52 VAL H H 8.642 0.02 1 390 713 52 VAL HA H 3.607 0.003 1 391 713 52 VAL HB H 2.477 0.002 1 392 713 52 VAL HG1 H 0.95 0.001 2 393 713 52 VAL HG2 H 0.807 0.005 2 394 713 52 VAL CA C 63.957 0.066 1 395 713 52 VAL CB C 31.371 0.078 1 396 713 52 VAL CG1 C 22.769 0.059 2 397 713 52 VAL CG2 C 21.122 0.172 2 398 713 52 VAL N N 114.027 0.2 1 399 714 53 GLU H H 7.63 0.02 1 400 714 53 GLU HA H 4.519 0.002 1 401 714 53 GLU HB2 H 1.913 0.002 2 402 714 53 GLU HB3 H 1.866 0.02 2 403 714 53 GLU CA C 54.795 0.028 1 404 714 53 GLU CB C 33.523 0.055 1 405 714 53 GLU CG C 36.233 0.074 1 406 714 53 GLU N N 119.36 0.2 1 407 715 54 VAL H H 8.328 0.02 1 408 715 54 VAL HA H 4.358 0.004 1 409 715 54 VAL HB H 1.794 0.005 1 410 715 54 VAL HG1 H 0.757 0.001 2 411 715 54 VAL HG2 H 0.294 0.002 2 412 715 54 VAL CA C 61.662 0.053 1 413 715 54 VAL CB C 31.963 0.121 1 414 715 54 VAL CG1 C 22.122 0.034 2 415 715 54 VAL CG2 C 22.542 0.083 2 416 715 54 VAL N N 120.212 0.2 1 417 716 55 LYS H H 8.765 0.02 1 418 716 55 LYS HA H 4.309 0.002 1 419 716 55 LYS HB2 H 1.465 0.004 2 420 716 55 LYS HB3 H 1.337 0.005 2 421 716 55 LYS HG2 H 1.35 0.013 2 422 716 55 LYS HG3 H 1.283 0.007 2 423 716 55 LYS HD2 H 1.57 0.003 2 424 716 55 LYS HD3 H 1.441 0.005 2 425 716 55 LYS CA C 52.971 0.066 1 426 716 55 LYS CB C 34.121 0.116 1 427 716 55 LYS CG C 24.576 0.1 1 428 716 55 LYS CD C 28.377 0.106 1 429 716 55 LYS CE C 41.916 0.101 1 430 716 55 LYS N N 125.947 0.2 1 431 717 56 HIS H H 8.353 0.02 1 432 717 56 HIS HA H 5.655 0.004 1 433 717 56 HIS HB2 H 2.596 0.008 2 434 717 56 HIS HB3 H 2.535 0.004 2 435 717 56 HIS HD2 H 6.893 0.004 1 436 717 56 HIS HE1 H 7.134 0.02 1 437 717 56 HIS CA C 54.412 0.061 1 438 717 56 HIS CB C 34.05 0.087 1 439 717 56 HIS CD2 C 120.763 0.238 1 440 717 56 HIS CE1 C 137.299 0.3 1 441 717 56 HIS N N 118.931 0.2 1 442 718 57 ILE H H 9.803 0.02 1 443 718 57 ILE HA H 4.46 0.003 1 444 718 57 ILE HB H 1.491 0.003 1 445 718 57 ILE HG12 H 0.248 0.004 2 446 718 57 ILE HG2 H 0.795 0.003 1 447 718 57 ILE HD1 H 0.19 0.002 1 448 718 57 ILE CA C 59.723 0.053 1 449 718 57 ILE CB C 42.756 0.06 1 450 718 57 ILE CG1 C 26.747 0.092 1 451 718 57 ILE CG2 C 18.451 0.074 1 452 718 57 ILE CD1 C 14.44 0.075 1 453 718 57 ILE N N 125.077 0.2 1 454 719 58 LYS H H 9.011 0.02 1 455 719 58 LYS N N 129.076 0.2 1 456 720 59 ILE HA H 4.437 0.005 1 457 720 59 ILE HB H 1.822 0.003 1 458 720 59 ILE HG12 H 1.527 0.004 2 459 720 59 ILE HG2 H 0.946 0.002 1 460 720 59 ILE HD1 H 0.681 0.002 1 461 720 59 ILE CA C 60.639 0.111 1 462 720 59 ILE CB C 38.204 0.052 1 463 720 59 ILE CG1 C 27.125 0.061 1 464 720 59 ILE CG2 C 18.083 0.045 1 465 720 59 ILE CD1 C 14.258 0.034 1 466 721 60 MET HA H 4.645 0.002 1 467 721 60 MET HB2 H 2.074 0.005 2 468 721 60 MET HB3 H 1.873 0.003 2 469 721 60 MET HG2 H 2.539 0.004 2 470 721 60 MET HG3 H 2.362 0.005 2 471 721 60 MET CA C 55.188 0.049 1 472 721 60 MET CB C 34.335 0.084 1 473 721 60 MET CG C 32.609 0.072 1 474 722 61 THR H H 8.551 0.02 1 475 722 61 THR HA H 5.052 0.001 1 476 722 61 THR HB H 3.945 0.002 1 477 722 61 THR HG2 H 0.983 0.001 1 478 722 61 THR CA C 59.653 0.023 1 479 722 61 THR CB C 70.455 0.07 1 480 722 61 THR CG2 C 21.41 0.014 1 481 722 61 THR N N 112.877 0.2 1 482 723 62 ALA H H 7.653 0.02 1 483 723 62 ALA HA H 4.291 0.002 1 484 723 62 ALA HB H 1.319 0.001 1 485 723 62 ALA CA C 52.937 0.063 1 486 723 62 ALA CB C 20.204 0.046 1 487 723 62 ALA N N 125.685 0.2 1 488 724 63 GLU H H 9.128 0.02 1 489 724 63 GLU HA H 3.844 0.002 1 490 724 63 GLU HB2 H 2.142 0.004 2 491 724 63 GLU HB3 H 2.014 0.004 2 492 724 63 GLU CA C 56.983 0.042 1 493 724 63 GLU CB C 27.491 0.081 1 494 724 63 GLU CG C 36.617 0.047 1 495 724 63 GLU N N 119.015 0.2 1 496 725 64 GLY H H 8.327 0.02 1 497 725 64 GLY HA2 H 3.553 0.002 2 498 725 64 GLY HA3 H 4.026 0.003 2 499 725 64 GLY CA C 45.605 0.027 1 500 725 64 GLY N N 105.451 0.2 1 501 726 65 LEU H H 7.327 0.02 1 502 726 65 LEU HA H 4.896 0.002 1 503 726 65 LEU HB2 H 1.624 0.004 2 504 726 65 LEU HB3 H 1.227 0.001 2 505 726 65 LEU HG H 1.456 0.002 1 506 726 65 LEU HD1 H 0.69 0.002 2 507 726 65 LEU HD2 H 0.683 0.003 2 508 726 65 LEU CA C 53.042 0.04 1 509 726 65 LEU CB C 44.321 0.081 1 510 726 65 LEU CG C 26.769 0.077 1 511 726 65 LEU CD1 C 25.372 0.12 2 512 726 65 LEU CD2 C 23.09 0.076 2 513 726 65 LEU N N 119.657 0.2 1 514 727 66 TYR H H 9.042 0.02 1 515 727 66 TYR HA H 5.072 0.003 1 516 727 66 TYR HB2 H 2.564 0.004 2 517 727 66 TYR HB3 H 2.467 0.004 2 518 727 66 TYR HE1 H 6.721 0.02 3 519 727 66 TYR HE2 H 6.721 0.02 3 520 727 66 TYR CA C 57.129 0.03 1 521 727 66 TYR CB C 40.985 0.097 1 522 727 66 TYR CE1 C 118.516 0.3 3 523 727 66 TYR CE2 C 118.516 0.3 3 524 727 66 TYR N N 120.023 0.2 1 525 728 67 ARG H H 8.972 0.02 1 526 728 67 ARG HA H 5.158 0.004 1 527 728 67 ARG HB2 H 2.325 0.002 2 528 728 67 ARG HB3 H 1.925 0.004 2 529 728 67 ARG HG2 H 1.593 0.005 2 530 728 67 ARG HG3 H 1.192 0.004 2 531 728 67 ARG HD2 H 3.005 0.002 2 532 728 67 ARG HD3 H 2.95 0.002 2 533 728 67 ARG CA C 55.679 0.066 1 534 728 67 ARG CB C 33.96 0.064 1 535 728 67 ARG CG C 26.68 0.088 1 536 728 67 ARG CD C 43.641 0.076 1 537 728 67 ARG N N 118.994 0.2 1 538 729 68 ILE H H 9.669 0.02 1 539 729 68 ILE HA H 4.863 0.004 1 540 729 68 ILE HB H 2.022 0.002 1 541 729 68 ILE HG12 H 1.436 0.002 2 542 729 68 ILE HG2 H 0.891 0.003 1 543 729 68 ILE HD1 H 0.202 0.004 1 544 729 68 ILE CA C 61.842 0.065 1 545 729 68 ILE CB C 39.84 0.072 1 546 729 68 ILE CG1 C 26.189 0.11 1 547 729 68 ILE CG2 C 19.689 0.06 1 548 729 68 ILE CD1 C 13.931 0.112 1 549 729 68 ILE N N 113.7 0.2 1 550 730 69 THR H H 8.034 0.02 1 551 730 69 THR HA H 4.645 0.005 1 552 730 69 THR HB H 4.253 0.001 1 553 730 69 THR HG2 H 1.147 0.004 1 554 730 69 THR CA C 59.136 0.067 1 555 730 69 THR CB C 70.647 0.113 1 556 730 69 THR CG2 C 20.825 0.13 1 557 730 69 THR N N 113.976 0.2 1 558 731 70 GLU H H 8.713 0.02 1 559 731 70 GLU HA H 3.945 0.004 1 560 731 70 GLU HB2 H 1.943 0.02 2 561 731 70 GLU HB3 H 1.943 0.02 2 562 731 70 GLU HG2 H 2.181 0.004 2 563 731 70 GLU HG3 H 2.145 0.001 2 564 731 70 GLU CA C 58.559 0.067 1 565 731 70 GLU CB C 29.531 0.167 1 566 731 70 GLU CG C 35.925 0.136 1 567 731 70 GLU N N 120.63 0.2 1 568 732 71 LYS H H 7.92 0.02 1 569 732 71 LYS HA H 4.026 0.006 1 570 732 71 LYS HB2 H 1.794 0.004 2 571 732 71 LYS HB3 H 1.623 0.01 2 572 732 71 LYS HG2 H 1.341 0.002 2 573 732 71 LYS HG3 H 1.3 0.005 2 574 732 71 LYS HD2 H 1.567 0.02 2 575 732 71 LYS HD3 H 1.567 0.02 2 576 732 71 LYS HE2 H 2.894 0.02 2 577 732 71 LYS HE3 H 2.894 0.02 2 578 732 71 LYS CA C 57.421 0.058 1 579 732 71 LYS CB C 33.066 0.089 1 580 732 71 LYS CG C 25.227 0.066 1 581 732 71 LYS CD C 28.886 0.083 1 582 732 71 LYS CE C 42.036 0.083 1 583 732 71 LYS N N 114.912 0.2 1 584 733 72 LYS H H 6.907 0.02 1 585 733 72 LYS HA H 4.194 0.001 1 586 733 72 LYS HD2 H 1.192 0.006 2 587 733 72 LYS HD3 H 1.074 0.003 2 588 733 72 LYS HE2 H 2.169 0.02 2 589 733 72 LYS HE3 H 2.169 0.02 2 590 733 72 LYS CA C 55.184 0.05 1 591 733 72 LYS CB C 34.592 0.03 1 592 733 72 LYS CG C 24.133 0.106 1 593 733 72 LYS CD C 28.131 0.076 1 594 733 72 LYS CE C 41.643 0.053 1 595 733 72 LYS N N 118.992 0.2 1 596 734 73 ALA H H 8.011 0.02 1 597 734 73 ALA HA H 4.963 0.001 1 598 734 73 ALA HB H 1.127 0.001 1 599 734 73 ALA CA C 50.034 0.043 1 600 734 73 ALA CB C 23.13 0.037 1 601 734 73 ALA N N 127.126 0.2 1 602 735 74 PHE H H 9.112 0.02 1 603 735 74 PHE HA H 4.757 0.004 1 604 735 74 PHE HB2 H 3.223 0.005 2 605 735 74 PHE HB3 H 2.74 0.003 2 606 735 74 PHE CA C 56.854 0.045 1 607 735 74 PHE CB C 43.677 0.166 1 608 735 74 PHE N N 116.985 0.2 1 609 736 75 ARG H H 9.105 0.02 1 610 736 75 ARG HA H 4.501 0.003 1 611 736 75 ARG HB2 H 1.976 0.002 2 612 736 75 ARG HB3 H 1.87 0.003 2 613 736 75 ARG HG2 H 1.677 0.002 2 614 736 75 ARG HG3 H 1.642 0.001 2 615 736 75 ARG HD2 H 3.213 0.001 2 616 736 75 ARG HD3 H 3.182 0.001 2 617 736 75 ARG CA C 56.994 0.026 1 618 736 75 ARG CB C 30.134 0.04 1 619 736 75 ARG CG C 27.405 0.059 1 620 736 75 ARG CD C 43.25 0.032 1 621 736 75 ARG N N 119.495 0.2 1 622 737 76 GLY H H 7.145 0.02 1 623 737 76 GLY CA C 44.803 0.029 1 624 737 76 GLY N N 104.035 0.2 1 625 738 77 LEU H H 7.856 0.02 1 626 738 77 LEU HA H 3.375 0.002 1 627 738 77 LEU HB2 H 1.104 0.001 2 628 738 77 LEU HB3 H 0.917 0.006 2 629 738 77 LEU HG H 0.934 0.003 1 630 738 77 LEU HD1 H 0.175 0.003 2 631 738 77 LEU HD2 H 0.197 0.005 2 632 738 77 LEU CA C 57.113 0.061 1 633 738 77 LEU CB C 42.102 0.068 1 634 738 77 LEU CG C 26.576 0.106 1 635 738 77 LEU CD1 C 24.632 0.096 2 636 738 77 LEU CD2 C 24.109 0.119 2 637 738 77 LEU N N 120.978 0.2 1 638 739 78 THR H H 8.128 0.02 1 639 739 78 THR HA H 3.575 0.001 1 640 739 78 THR HB H 4.006 0.001 1 641 739 78 THR HG2 H 1.094 0.005 1 642 739 78 THR CA C 66.466 0.068 1 643 739 78 THR CB C 67.415 0.065 1 644 739 78 THR CG2 C 21.659 0.104 1 645 739 78 THR N N 112.335 0.2 1 646 740 79 GLU H H 8.132 0.02 1 647 740 79 GLU HA H 3.825 0.002 1 648 740 79 GLU HB2 H 2.056 0.02 2 649 740 79 GLU HB3 H 2.056 0.02 2 650 740 79 GLU HG2 H 2.475 0.002 2 651 740 79 GLU HG3 H 2.322 0.003 2 652 740 79 GLU CA C 60.108 0.031 1 653 740 79 GLU CB C 29.568 0.029 1 654 740 79 GLU CG C 37.53 0.059 1 655 740 79 GLU N N 121.095 0.2 1 656 741 80 LEU H H 6.767 0.02 1 657 741 80 LEU HA H 2.008 0.003 1 658 741 80 LEU HB2 H 1.566 0.003 2 659 741 80 LEU HB3 H 1.122 0.004 2 660 741 80 LEU HG H 0.904 0.002 1 661 741 80 LEU HD1 H 1.378 0.003 2 662 741 80 LEU HD2 H 0.54 0.002 2 663 741 80 LEU CA C 58.593 0.036 1 664 741 80 LEU CB C 41.953 0.053 1 665 741 80 LEU CG C 28.438 0.078 1 666 741 80 LEU CD1 C 27.471 0.08 2 667 741 80 LEU CD2 C 24.345 0.083 2 668 741 80 LEU N N 121.776 0.2 1 669 742 81 VAL H H 7.691 0.02 1 670 742 81 VAL HA H 2.721 0.003 1 671 742 81 VAL HB H 1.145 0.002 1 672 742 81 VAL HG1 H -0.317 0.001 2 673 742 81 VAL HG2 H -0.397 0.002 2 674 742 81 VAL CA C 66.924 0.072 1 675 742 81 VAL CB C 31.237 0.062 1 676 742 81 VAL CG1 C 22.39 0.057 2 677 742 81 VAL CG2 C 19.494 0.048 2 678 742 81 VAL N N 119.301 0.2 1 679 743 82 GLU H H 8.176 0.02 1 680 743 82 GLU HA H 4.054 0.003 1 681 743 82 GLU HB2 H 1.931 0.003 2 682 743 82 GLU HB3 H 1.823 0.002 2 683 743 82 GLU HG2 H 2.428 0.004 2 684 743 82 GLU HG3 H 2.139 0.003 2 685 743 82 GLU CA C 59.061 0.024 1 686 743 82 GLU CB C 29.409 0.071 1 687 743 82 GLU CG C 37.029 0.072 1 688 743 82 GLU N N 116.248 0.2 1 689 744 83 PHE H H 7.567 0.02 1 690 744 83 PHE HA H 3.894 0.002 1 691 744 83 PHE HB2 H 2.842 0.003 2 692 744 83 PHE HB3 H 2.502 0.002 2 693 744 83 PHE CA C 62.586 0.036 1 694 744 83 PHE CB C 39.875 0.079 1 695 744 83 PHE N N 119.391 0.2 1 696 745 84 TYR H H 7.527 0.02 1 697 745 84 TYR HA H 4.979 0.003 1 698 745 84 TYR HB2 H 3.2 0.005 2 699 745 84 TYR HB3 H 2.288 0.001 2 700 745 84 TYR CA C 60.938 0.03 1 701 745 84 TYR CB C 36.848 0.072 1 702 745 84 TYR N N 117.678 0.2 1 703 746 85 GLN H H 7.884 0.02 1 704 746 85 GLN HA H 4.331 0.004 1 705 746 85 GLN HB2 H 2.205 0.002 2 706 746 85 GLN HB3 H 1.952 0.004 2 707 746 85 GLN CA C 58.212 0.054 1 708 746 85 GLN CB C 30.218 0.127 1 709 746 85 GLN CG C 35.01 0.042 1 710 746 85 GLN N N 118.45 0.2 1 711 747 86 GLN H H 6.87 0.02 1 712 747 86 GLN HA H 4.261 0.003 1 713 747 86 GLN HB2 H 1.902 0.003 2 714 747 86 GLN HB3 H 1.631 0.002 2 715 747 86 GLN HG2 H 2.229 0.003 2 716 747 86 GLN HG3 H 2.144 0.002 2 717 747 86 GLN CA C 55.356 0.058 1 718 747 86 GLN CB C 30.837 0.107 1 719 747 86 GLN CG C 33.494 0.072 1 720 747 86 GLN N N 114.603 0.2 1 721 748 87 ASN H H 7.448 0.02 1 722 748 87 ASN HA H 4.452 0.002 1 723 748 87 ASN HB2 H 2.079 0.001 2 724 748 87 ASN HB3 H 1.66 0.001 2 725 748 87 ASN CA C 52.094 0.035 1 726 748 87 ASN CB C 41.31 0.046 1 727 748 87 ASN N N 119.068 0.2 1 728 749 88 SER H H 8.194 0.02 1 729 749 88 SER HA H 3.732 0.002 1 730 749 88 SER HB2 H 3.857 0.001 2 731 749 88 SER HB3 H 3.556 0.003 2 732 749 88 SER CA C 58.103 0.046 1 733 749 88 SER CB C 62.795 0.049 1 734 749 88 SER N N 111.498 0.2 1 735 750 89 LEU H H 8.367 0.02 1 736 750 89 LEU HA H 4.173 0.002 1 737 750 89 LEU HB2 H 2.175 0.004 2 738 750 89 LEU HB3 H 1.567 0.006 2 739 750 89 LEU HG H 1.62 0.004 1 740 750 89 LEU HD1 H 0.455 0.002 2 741 750 89 LEU HD2 H 0.306 0.001 2 742 750 89 LEU CA C 57.145 0.046 1 743 750 89 LEU CB C 42.533 0.107 1 744 750 89 LEU CG C 27.646 0.082 1 745 750 89 LEU CD1 C 25.607 0.138 2 746 750 89 LEU CD2 C 23.996 0.098 2 747 750 89 LEU N N 126.044 0.2 1 748 751 90 LYS H H 8.329 0.02 1 749 751 90 LYS HA H 4.225 0.002 1 750 751 90 LYS HB2 H 1.777 0.005 2 751 751 90 LYS HB3 H 1.44 0.004 2 752 751 90 LYS HG2 H 1.254 0.004 2 753 751 90 LYS HG3 H 1.157 0.003 2 754 751 90 LYS HD2 H 1.474 0.02 2 755 751 90 LYS HD3 H 1.474 0.02 2 756 751 90 LYS HE2 H 2.864 0.02 2 757 751 90 LYS HE3 H 2.864 0.02 2 758 751 90 LYS CA C 57.833 0.078 1 759 751 90 LYS CB C 32.158 0.09 1 760 751 90 LYS CG C 24.053 0.047 1 761 751 90 LYS CD C 29.287 0.116 1 762 751 90 LYS CE C 42.133 0.105 1 763 751 90 LYS N N 121.037 0.2 1 764 752 91 ASP H H 7.246 0.02 1 765 752 91 ASP HA H 4.387 0.001 1 766 752 91 ASP HB2 H 2.719 0.02 2 767 752 91 ASP HB3 H 2.719 0.02 2 768 752 91 ASP CA C 55.98 0.082 1 769 752 91 ASP CB C 41 0.103 1 770 752 91 ASP N N 116.351 0.2 1 771 753 92 CYS H H 7.923 0.02 1 772 753 92 CYS HA H 4.258 0.002 1 773 753 92 CYS HB2 H 2.629 0.003 2 774 753 92 CYS HB3 H 2.15 0.002 2 775 753 92 CYS CA C 59.02 0.024 1 776 753 92 CYS CB C 29.603 0.104 1 777 753 92 CYS N N 115.599 0.2 1 778 754 93 PHE H H 8.064 0.02 1 779 754 93 PHE HA H 4.703 0.002 1 780 754 93 PHE HB2 H 2.934 0.005 2 781 754 93 PHE HB3 H 2.662 0.005 2 782 754 93 PHE CA C 56.359 0.087 1 783 754 93 PHE CB C 40.918 0.09 1 784 754 93 PHE N N 118.65 0.2 1 785 755 94 LYS H H 8.362 0.02 1 786 755 94 LYS HA H 4.128 0.003 1 787 755 94 LYS HB2 H 1.746 0.02 2 788 755 94 LYS HB3 H 1.746 0.02 2 789 755 94 LYS HD2 H 1.623 0.02 2 790 755 94 LYS HD3 H 1.623 0.02 2 791 755 94 LYS CA C 58.951 0.043 1 792 755 94 LYS CB C 32.38 0.152 1 793 755 94 LYS CG C 24.721 0.115 1 794 755 94 LYS CD C 29.042 0.057 1 795 755 94 LYS CE C 42.039 0.015 1 796 755 94 LYS N N 122.591 0.2 1 797 756 95 SER H H 8.399 0.02 1 798 756 95 SER HA H 4.287 0.02 1 799 756 95 SER CA C 58.835 0.079 1 800 756 95 SER CB C 63.096 0.164 1 801 756 95 SER N N 112.333 0.2 1 802 757 96 LEU H H 7.866 0.02 1 803 757 96 LEU HA H 3.909 0.003 1 804 757 96 LEU HB2 H 1.303 0.008 2 805 757 96 LEU HB3 H 1.218 0.004 2 806 757 96 LEU HG H 1.227 0.001 1 807 757 96 LEU HD1 H 0.302 0.001 2 808 757 96 LEU HD2 H 0.21 0.001 2 809 757 96 LEU CA C 52.643 0.039 1 810 757 96 LEU CB C 41.585 0.042 1 811 757 96 LEU CG C 26.548 0.098 1 812 757 96 LEU CD1 C 25.38 0.156 2 813 757 96 LEU CD2 C 24.847 0.221 2 814 757 96 LEU N N 125.918 0.2 1 815 758 97 ASP H H 6.624 0.02 1 816 758 97 ASP HA H 4.488 0.001 1 817 758 97 ASP HB2 H 2.967 0.003 2 818 758 97 ASP HB3 H 2.225 0.002 2 819 758 97 ASP CA C 51.833 0.058 1 820 758 97 ASP CB C 38.692 0.07 1 821 758 97 ASP N N 119.829 0.2 1 822 759 98 THR H H 7.53 0.02 1 823 759 98 THR HA H 4.62 0.004 1 824 759 98 THR HB H 3.831 0.001 1 825 759 98 THR HG2 H 0.437 0.001 1 826 759 98 THR CA C 59.935 0.07 1 827 759 98 THR CB C 68.841 0.054 1 828 759 98 THR CG2 C 19.16 0.027 1 829 759 98 THR N N 115.684 0.2 1 830 760 99 THR H H 7.484 0.02 1 831 760 99 THR HA H 4.521 0.001 1 832 760 99 THR HB H 3.983 0.001 1 833 760 99 THR HG2 H 0.649 0.02 1 834 760 99 THR CA C 60.598 0.067 1 835 760 99 THR CB C 70.926 0.061 1 836 760 99 THR CG2 C 21.437 0.034 1 837 760 99 THR N N 113.912 0.2 1 838 761 100 LEU H H 8.215 0.02 1 839 761 100 LEU HA H 3.487 0.003 1 840 761 100 LEU HG H 0.25 0.001 1 841 761 100 LEU HD1 H 1.037 0.002 2 842 761 100 LEU HD2 H 0.073 0.001 2 843 761 100 LEU CA C 53.645 0.052 1 844 761 100 LEU CB C 36.221 0.057 1 845 761 100 LEU CG C 26.126 0.087 1 846 761 100 LEU CD1 C 24.766 0.131 2 847 761 100 LEU CD2 C 22.995 0.09 2 848 761 100 LEU N N 117.851 0.2 1 849 762 101 GLN H H 7.062 0.02 1 850 762 101 GLN HA H 3.885 0.002 1 851 762 101 GLN HB2 H 1.424 0.005 2 852 762 101 GLN HB3 H 0.951 0.003 2 853 762 101 GLN HG2 H 1.773 0.003 2 854 762 101 GLN HG3 H 1.229 0.002 2 855 762 101 GLN CA C 59.688 0.027 1 856 762 101 GLN CB C 30.738 0.047 1 857 762 101 GLN CG C 33.952 0.039 1 858 762 101 GLN N N 125.685 0.2 1 859 763 102 PHE H H 7.908 0.02 1 860 763 102 PHE HA H 5.507 0.002 1 861 763 102 PHE HB2 H 3.206 0.002 2 862 763 102 PHE HB3 H 2.941 0.003 2 863 763 102 PHE CA C 53.076 0.04 1 864 763 102 PHE CB C 40.964 0.058 1 865 763 102 PHE N N 115.488 0.2 1 866 764 103 PRO HA H 3.585 0.003 1 867 764 103 PRO HG2 H 2.423 0.003 2 868 764 103 PRO HG3 H 2.026 0.003 2 869 764 103 PRO HD2 H 4.103 0.001 2 870 764 103 PRO HD3 H 4.041 0.002 2 871 764 103 PRO CA C 62.683 0.054 1 872 764 103 PRO CB C 32.426 0.059 1 873 764 103 PRO CG C 27.955 0.083 1 874 764 103 PRO CD C 50.959 0.034 1 875 765 104 PHE H H 8.268 0.02 1 876 765 104 PHE HA H 4.102 0.001 1 877 765 104 PHE HB2 H 2.967 0.004 2 878 765 104 PHE HB3 H 2.738 0.002 2 879 765 104 PHE CA C 60.58 0.058 1 880 765 104 PHE CB C 38.308 0.047 1 881 765 104 PHE N N 120.71 0.2 1 882 766 105 LYS H H 6.766 0.02 1 883 766 105 LYS HA H 3.914 0.003 1 884 766 105 LYS HB2 H 1.504 0.007 2 885 766 105 LYS HB3 H 1.365 0.007 2 886 766 105 LYS HG2 H 0.502 0.004 2 887 766 105 LYS HG3 H -0.133 0.001 2 888 766 105 LYS HE2 H 2.713 0.001 2 889 766 105 LYS HE3 H 2.677 0.002 2 890 766 105 LYS CA C 56.842 0.034 1 891 766 105 LYS CB C 32.776 0.074 1 892 766 105 LYS CG C 24.564 0.038 1 893 766 105 LYS CD C 29.378 0.063 1 894 766 105 LYS CE C 42.032 0.052 1 895 766 105 LYS N N 119.51 0.2 1 896 767 106 GLU H H 7.384 0.02 1 897 767 106 GLU HA H 3.981 0.003 1 898 767 106 GLU HB2 H 1.993 0.004 2 899 767 106 GLU HB3 H 1.81 0.002 2 900 767 106 GLU HG2 H 2.197 0.003 2 901 767 106 GLU HG3 H 2.104 0.004 2 902 767 106 GLU CA C 58.295 0.045 1 903 767 106 GLU CB C 31.534 0.076 1 904 767 106 GLU CG C 37.184 0.078 1 905 767 106 GLU N N 124.451 0.2 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '2D 1H-15N HSQC' 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 'Vav1 SH2 domain binding pocket_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 H H 7.996 0.02 1 2 338 1 ASP HA H 4.458 0.02 1 3 338 1 ASP HB2 H 2.955 0.02 2 4 338 1 ASP HB3 H 2.854 0.02 2 5 339 2 THR H H 8.081 0.02 1 6 339 2 THR HA H 4.269 0.02 1 7 339 2 THR HB H 4.184 0.02 1 8 339 2 THR HG2 H 1.13 0.02 1 9 340 3 GLU H H 8.3 0.02 1 10 340 3 GLU HA H 4.197 0.02 1 11 340 3 GLU HG2 H 2.171 0.02 2 12 340 3 GLU HG3 H 2.117 0.02 2 13 341 4 VAL H H 8.011 0.02 1 14 341 4 VAL HA H 3.982 0.02 1 15 341 4 VAL HB H 1.904 0.02 1 16 341 4 VAL HG1 H 0.816 0.02 2 17 341 4 VAL HG2 H 0.787 0.02 2 18 342 5 TYR H H 8.255 0.02 1 19 342 5 TYR HA H 4.55 0.02 1 20 342 5 TYR HB2 H 2.955 0.02 2 21 342 5 TYR HB3 H 2.842 0.02 2 22 342 5 TYR HD1 H 7.042 0.02 3 23 342 5 TYR HD2 H 7.042 0.02 3 24 342 5 TYR HE1 H 6.909 0.02 3 25 342 5 TYR HE2 H 6.909 0.02 3 26 343 6 GLU H H 8.163 0.02 1 27 343 6 GLU HA H 4.228 0.02 1 28 343 6 GLU HB2 H 1.898 0.02 2 29 343 6 GLU HB3 H 1.768 0.02 2 30 343 6 GLU HG2 H 2.46 0.02 2 31 343 6 GLU HG3 H 2.123 0.02 2 32 344 7 SER H H 8.386 0.02 1 33 344 7 SER HA H 4.577 0.02 1 34 344 7 SER HB2 H 3.743 0.02 2 35 344 7 SER HB3 H 3.743 0.02 2 36 345 8 PRO HA H 4.394 0.02 1 37 345 8 PRO HB2 H 2.128 0.02 2 38 345 8 PRO HB3 H 2.128 0.02 2 39 345 8 PRO HG2 H 1.964 0.02 2 40 345 8 PRO HG3 H 1.738 0.02 2 41 346 9 PTR H H 8.248 0.02 1 42 346 9 PTR HA H 4.564 0.02 1 43 346 9 PTR HB2 H 2.656 0.02 2 44 346 9 PTR HB3 H 2.531 0.02 2 45 346 9 PTR HD1 H 7.06 0.02 3 46 346 9 PTR HD2 H 7.06 0.02 3 47 346 9 PTR HE1 H 7.029 0.02 3 48 346 9 PTR HE2 H 7.029 0.02 3 49 347 10 ALA H H 7.838 0.02 1 50 347 10 ALA HA H 4.189 0.02 1 51 347 10 ALA HB H 1.218 0.02 1 52 348 11 ASP H H 8.209 0.02 1 53 348 11 ASP HB2 H 2.979 0.02 2 54 348 11 ASP HB3 H 2.884 0.02 2 55 349 12 PRO HA H 4.294 0.02 1 56 349 12 PRO HB2 H 2.116 0.02 2 57 349 12 PRO HB3 H 2.055 0.02 2 58 349 12 PRO HG2 H 1.905 0.02 2 59 349 12 PRO HG3 H 1.905 0.02 2 60 350 13 GLU H H 8.364 0.02 1 61 350 13 GLU HA H 4.168 0.02 1 62 350 13 GLU HB2 H 2.042 0.02 2 63 350 13 GLU HB3 H 1.867 0.02 2 64 350 13 GLU HG2 H 2.243 0.02 2 65 350 13 GLU HG3 H 2.156 0.02 2 stop_ save_