data_5697 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N resonance assignments of the PDZ domain of ZASP in complex with the EF hand domains of alpha-actinin-2 ; _BMRB_accession_number 5697 _BMRB_flat_file_name bmr5697.str _Entry_type original _Submission_date 2003-02-17 _Accession_date 2003-02-17 _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 Au Yunghan . . 2 Atkinson R. Andrew . 3 Faulkner Georgine . . 4 Frenkiel Thomas A. . 5 Joseph Catherine . . 6 Kelly Geoff . . 7 Muskett Frederick W. . 8 Pallavicini Alberto . . 9 Pastore Annalisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 352 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5696 'ZASP-PDZ domain' stop_ _Original_release_date 2004-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of ZASP PDZ Domain; Implications for Sarcomere Ultrastructure and Enigma Family Redundancy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15062084 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Au Yunghan . . 2 Atkinson R. Andrew . 3 Guerrini R. . . 4 Kelly Geoff . . 5 Joseph Catherine . . 6 Martin S. R. . 7 Muskett Frederick W. . 8 Pallavicini Alberto . . 9 Faulkner Georgine . . 10 Pastore Annalisa . . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_volume 12 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 611 _Page_last 622 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_ZASP-PDZ_Act-EF1234 _Saveframe_category molecular_system _Mol_system_name 'ZASP-PDZ domain in complex with Alpha-Actinin-2 EF-hand domains' _Abbreviation_common ZASP-PDZ/Act-EF1234 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ZASP-PDZ Domain' $ZASP-PDZ 'Alpha-Actinin-2 EF-hand domain' $Act-EF1234 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'components of Z-disk in muscle sarcomere' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ZASP-PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Z-band alternatively spliced PDZ motif protein' _Abbreviation_common ZASP-PDZ _Molecular_mass 9139.40 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MAYSVTLTGPGPWGFRLQGG KDFNMPLTISRITPGSKAAQ SQLSQGDLVVAIDGVNTDTM THLEAQNKIKSASYNLSLTL QKSKR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 TYR 4 SER 5 VAL 6 THR 7 LEU 8 THR 9 GLY 10 PRO 11 GLY 12 PRO 13 TRP 14 GLY 15 PHE 16 ARG 17 LEU 18 GLN 19 GLY 20 GLY 21 LYS 22 ASP 23 PHE 24 ASN 25 MET 26 PRO 27 LEU 28 THR 29 ILE 30 SER 31 ARG 32 ILE 33 THR 34 PRO 35 GLY 36 SER 37 LYS 38 ALA 39 ALA 40 GLN 41 SER 42 GLN 43 LEU 44 SER 45 GLN 46 GLY 47 ASP 48 LEU 49 VAL 50 VAL 51 ALA 52 ILE 53 ASP 54 GLY 55 VAL 56 ASN 57 THR 58 ASP 59 THR 60 MET 61 THR 62 HIS 63 LEU 64 GLU 65 ALA 66 GLN 67 ASN 68 LYS 69 ILE 70 LYS 71 SER 72 ALA 73 SER 74 TYR 75 ASN 76 LEU 77 SER 78 LEU 79 THR 80 LEU 81 GLN 82 LYS 83 SER 84 LYS 85 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4D1E "The Crystal Structure Of Human Muscle Alpha-actinin-2" 98.70 876 98.03 98.68 1.12e-99 DBJ BAD92758 "actinin, alpha 2 variant [Homo sapiens]" 98.70 664 98.03 98.68 1.90e-102 DBJ BAG37672 "unnamed protein product [Homo sapiens]" 98.70 894 98.03 98.68 1.01e-99 DBJ BAH11921 "unnamed protein product [Homo sapiens]" 98.70 803 97.37 98.03 4.71e-100 DBJ BAH12587 "unnamed protein product [Homo sapiens]" 98.70 679 98.03 98.68 5.16e-102 DBJ BAH12632 "unnamed protein product [Homo sapiens]" 98.70 649 98.03 98.68 2.03e-102 EMBL CAB61269 "alpha-actinin 2 protein [Homo sapiens]" 98.70 894 98.03 98.68 2.95e-98 GB AAA51583 "alpha-actinin [Homo sapiens]" 98.70 894 98.03 98.68 2.95e-98 GB AAH47901 "Actinin, alpha 2 [Homo sapiens]" 98.70 894 98.03 98.68 2.95e-98 GB AAH51770 "Actinin, alpha 2 [Homo sapiens]" 98.70 894 98.03 98.68 2.95e-98 GB AAI02909 "Actinin, alpha 2 [Bos taurus]" 98.70 894 97.37 98.03 6.75e-98 GB AIC48214 "ACTN2, partial [synthetic construct]" 98.70 894 98.03 98.68 2.95e-98 REF NP_001029807 "alpha-actinin-2 [Bos taurus]" 98.70 894 97.37 98.03 6.75e-98 REF NP_001094 "alpha-actinin-2 isoform 1 [Homo sapiens]" 98.70 894 98.03 98.68 2.95e-98 REF NP_001230595 "alpha-actinin-2 [Sus scrofa]" 98.70 894 97.37 98.03 6.75e-98 REF NP_001265272 "alpha-actinin-2 isoform 2 [Homo sapiens]" 98.70 894 98.03 98.68 1.01e-99 REF NP_001265273 "alpha-actinin-2 isoform 3 [Homo sapiens]" 98.70 686 98.03 98.68 5.58e-102 SP P35609 "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" 98.70 894 98.03 98.68 2.95e-98 SP Q3ZC55 "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" 98.70 894 97.37 98.03 6.75e-98 TPG DAA14356 "TPA: alpha-actinin-2 [Bos taurus]" 71.43 852 97.27 98.18 6.74e-66 stop_ save_ save_Act-EF1234 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alpha-Actinin-2 EF-hand domains' _Abbreviation_common Act-EF1234 _Molecular_mass 17163.2 _Mol_thiol_state 'all free' _Details . _Residue_count 154 _Mol_residue_sequence ; GAMGRDAKGITQEQMNEFRA SFNHFDRRKNGLMDHEDFRA CLISMGYDLGEAEFARIMTL VDPNGQGTVTFQSFIDFMTR EPADTDTAEQVIASFRILAS DKPYILAEELRRELPPDQAQ YCIKRMPAYSGPGSVPGALD YAAFSSALYGESDL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 -1 MET 4 0 GLY 5 745 ARG 6 746 ASP 7 747 ALA 8 748 LYS 9 749 GLY 10 750 ILE 11 751 THR 12 752 GLN 13 753 GLU 14 754 GLN 15 755 MET 16 756 ASN 17 757 GLU 18 758 PHE 19 759 ARG 20 760 ALA 21 761 SER 22 762 PHE 23 763 ASN 24 764 HIS 25 765 PHE 26 766 ASP 27 767 ARG 28 768 ARG 29 769 LYS 30 770 ASN 31 771 GLY 32 772 LEU 33 773 MET 34 774 ASP 35 775 HIS 36 776 GLU 37 777 ASP 38 778 PHE 39 779 ARG 40 780 ALA 41 781 CYS 42 782 LEU 43 783 ILE 44 784 SER 45 785 MET 46 786 GLY 47 787 TYR 48 788 ASP 49 789 LEU 50 790 GLY 51 791 GLU 52 792 ALA 53 793 GLU 54 794 PHE 55 795 ALA 56 796 ARG 57 797 ILE 58 798 MET 59 799 THR 60 800 LEU 61 801 VAL 62 802 ASP 63 803 PRO 64 804 ASN 65 805 GLY 66 806 GLN 67 807 GLY 68 808 THR 69 809 VAL 70 810 THR 71 811 PHE 72 812 GLN 73 813 SER 74 814 PHE 75 815 ILE 76 816 ASP 77 817 PHE 78 818 MET 79 819 THR 80 820 ARG 81 821 GLU 82 822 PRO 83 823 ALA 84 824 ASP 85 825 THR 86 826 ASP 87 827 THR 88 828 ALA 89 829 GLU 90 830 GLN 91 831 VAL 92 832 ILE 93 833 ALA 94 834 SER 95 835 PHE 96 836 ARG 97 837 ILE 98 838 LEU 99 839 ALA 100 840 SER 101 841 ASP 102 842 LYS 103 843 PRO 104 844 TYR 105 845 ILE 106 846 LEU 107 847 ALA 108 848 GLU 109 849 GLU 110 850 LEU 111 851 ARG 112 852 ARG 113 853 GLU 114 854 LEU 115 855 PRO 116 856 PRO 117 857 ASP 118 858 GLN 119 859 ALA 120 860 GLN 121 861 TYR 122 862 CYS 123 863 ILE 124 864 LYS 125 865 ARG 126 866 MET 127 867 PRO 128 868 ALA 129 869 TYR 130 870 SER 131 871 GLY 132 872 PRO 133 873 GLY 134 874 SER 135 875 VAL 136 876 PRO 137 877 GLY 138 878 ALA 139 879 LEU 140 880 ASP 141 881 TYR 142 882 ALA 143 883 ALA 144 884 PHE 145 885 SER 146 886 SER 147 887 ALA 148 888 LEU 149 889 TYR 150 890 GLY 151 891 GLU 152 892 SER 153 893 ASP 154 894 LEU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF NP_001094 'actinin, alpha 2 [Homo sapiens]' 98.70 894 98.03 98.68 2.08e-84 SWISS-PROT P35609 'Alpha-actinin-2 (Alpha-actinin skeletal muscle isoform 2) (F-actin cross-linking protein)' 98.70 894 98.03 98.68 2.08e-84 GenBank EAW70064 'actinin, alpha 2, isoform CRA_a [Homo sapiens]' 98.70 894 98.03 98.68 2.08e-84 GenBank EAW70065 'actinin, alpha 2, isoform CRA_b [Homo sapiens]' 98.70 894 98.03 98.68 1.42e-85 GenBank AAH47901 'Actinin, alpha 2 [Homo sapiens]' 98.70 894 98.03 98.68 2.08e-84 GenBank AAH51770 'Actinin, alpha 2 [Homo sapiens]' 98.70 894 98.03 98.68 2.08e-84 EMBL CAI13778 'actinin, alpha 2 [Homo sapiens]' 98.70 894 98.03 98.68 2.08e-84 GenBank AAA51583 alpha-actinin 98.70 894 98.03 98.68 2.08e-84 EMBL CAB61269 'alpha-actinin 2 protein [Homo sapiens]' 98.70 894 98.03 98.68 2.08e-84 EMBL CAH73201 'actinin, alpha 2 [Homo sapiens]' 98.70 894 98.03 98.68 2.08e-84 DBJ BAD92758 'actinin, alpha 2 variant [Homo sapiens]' 98.70 664 98.03 98.68 4.33e-86 DBJ BAG37672 'unnamed protein product [Homo sapiens]' 98.70 894 98.03 98.68 1.42e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $ZASP-PDZ Human 9606 Eukaryota Metazoa Homo sapiens 'Cardiac and Skeletal Muscle' $Act-EF1234 Human 9606 Eukaryota Metazoa Homo sapiens 'Cardiac and Skeletal Muscle' 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 $ZASP-PDZ 'recombinant technology' . . . . . $Act-EF1234 'recombinant technology' . . . . . 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 $ZASP-PDZ 0.14 mM [U-15N] $Act-EF1234 0.28 mM . 'sodium phosphate' 20 mM . 'sodium azide' 0.2 '% v/v' . 'deuterium oxide' 10 '% v/v' . stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Task analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.2 n/a temperature 300 1 K 'ionic strength' 0.02 0.001 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_Assignment_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ZASP-PDZ Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET N N 119.80 0.05 1 2 . 1 MET H H 8.53 0.02 1 3 . 2 ALA N N 125.10 0.05 1 4 . 2 ALA H H 8.06 0.02 1 5 . 2 ALA HA H 5.20 0.02 1 6 . 2 ALA HB H 1.24 0.02 1 7 . 3 TYR N N 118.90 0.05 1 8 . 3 TYR H H 8.84 0.02 1 9 . 3 TYR HA H 4.82 0.02 1 10 . 3 TYR HB2 H 2.92 0.02 1 11 . 3 TYR HB3 H 2.92 0.02 1 12 . 3 TYR HD1 H 6.72 0.02 1 13 . 3 TYR HD2 H 6.72 0.02 1 14 . 4 SER N N 115.20 0.05 1 15 . 4 SER H H 8.51 0.02 1 16 . 4 SER HA H 5.36 0.02 1 17 . 4 SER HB2 H 3.59 0.02 1 18 . 4 SER HB3 H 3.59 0.02 1 19 . 5 VAL N N 120.00 0.05 1 20 . 5 VAL H H 8.65 0.02 1 21 . 5 VAL HA H 4.46 0.02 1 22 . 5 VAL HB H 1.77 0.02 1 23 . 5 VAL HG1 H 0.85 0.02 2 24 . 5 VAL HG2 H 0.78 0.02 2 25 . 6 THR N N 121.30 0.05 1 26 . 6 THR H H 8.55 0.02 1 27 . 6 THR HA H 5.05 0.02 1 28 . 6 THR HB H 3.80 0.02 1 29 . 6 THR HG2 H 0.85 0.02 1 30 . 7 LEU N N 128.20 0.05 1 31 . 7 LEU H H 9.24 0.02 1 32 . 7 LEU HA H 4.65 0.02 1 33 . 7 LEU HB2 H 1.41 0.02 1 34 . 7 LEU HB3 H 1.41 0.02 1 35 . 7 LEU HG H 1.27 0.02 1 36 . 7 LEU HD1 H 0.91 0.02 2 37 . 7 LEU HD2 H 0.69 0.02 2 38 . 8 THR N N 118.70 0.05 1 39 . 8 THR H H 8.78 0.02 1 40 . 8 THR HA H 4.49 0.02 1 41 . 8 THR HG2 H 1.33 0.02 1 42 . 9 GLY N N 114.20 0.05 1 43 . 9 GLY H H 8.58 0.02 1 44 . 9 GLY HA2 H 3.78 0.02 2 45 . 9 GLY HA3 H 3.64 0.02 2 46 . 10 PRO HA H 4.34 0.02 1 47 . 11 GLY N N 107.50 0.05 1 48 . 11 GLY H H 7.97 0.02 1 49 . 11 GLY HA2 H 2.20 0.02 2 50 . 11 GLY HA3 H 2.09 0.02 2 51 . 13 TRP N N 119.30 0.05 1 52 . 13 TRP H H 8.10 0.02 1 53 . 13 TRP NE1 N 127.80 0.05 1 54 . 13 TRP HE1 H 9.76 0.02 1 55 . 14 GLY N N 102.50 0.05 1 56 . 14 GLY H H 8.23 0.02 1 57 . 15 PHE N N 112.20 0.05 1 58 . 15 PHE H H 6.87 0.02 1 59 . 16 ARG N N 119.90 0.05 1 60 . 16 ARG H H 8.43 0.02 1 61 . 17 LEU N N 125.00 0.05 1 62 . 17 LEU H H 8.96 0.02 1 63 . 17 LEU HA H 5.23 0.02 1 64 . 18 GLN N N 123.20 0.05 1 65 . 18 GLN H H 9.26 0.02 1 66 . 18 GLN HB2 H 1.84 0.02 1 67 . 18 GLN HB3 H 1.84 0.02 1 68 . 18 GLN HG2 H 2.17 0.02 1 69 . 18 GLN HG3 H 2.17 0.02 1 70 . 19 GLY N N 108.30 0.05 1 71 . 19 GLY H H 8.42 0.02 1 72 . 19 GLY HA2 H 4.57 0.02 2 73 . 19 GLY HA3 H 3.40 0.02 2 74 . 20 GLY N N 104.50 0.05 1 75 . 20 GLY H H 7.77 0.02 1 76 . 20 GLY HA2 H 4.85 0.02 2 77 . 20 GLY HA3 H 4.00 0.02 2 78 . 21 LYS N N 122.90 0.05 1 79 . 21 LYS H H 8.79 0.02 1 80 . 21 LYS HA H 4.18 0.02 1 81 . 21 LYS HB2 H 1.36 0.02 2 82 . 21 LYS HB3 H 1.34 0.02 2 83 . 21 LYS HG2 H 1.30 0.02 1 84 . 21 LYS HG3 H 1.30 0.02 1 85 . 21 LYS HD2 H 1.69 0.02 2 86 . 21 LYS HD3 H 1.43 0.02 2 87 . 22 ASP N N 113.80 0.05 1 88 . 22 ASP H H 10.77 0.02 1 89 . 22 ASP HA H 4.18 0.02 1 90 . 22 ASP HB2 H 2.62 0.02 2 91 . 22 ASP HB3 H 2.41 0.02 2 92 . 23 PHE N N 117.70 0.05 1 93 . 23 PHE H H 7.84 0.02 1 94 . 23 PHE HA H 4.43 0.02 1 95 . 23 PHE HB2 H 3.40 0.02 2 96 . 23 PHE HB3 H 2.52 0.02 2 97 . 24 ASN N N 115.90 0.05 1 98 . 24 ASN H H 7.99 0.02 1 99 . 24 ASN HA H 4.39 0.02 1 100 . 24 ASN HB2 H 3.04 0.02 2 101 . 24 ASN HB3 H 2.69 0.02 2 102 . 25 MET N N 114.20 0.05 1 103 . 25 MET H H 7.35 0.02 1 104 . 25 MET HA H 4.96 0.02 1 105 . 25 MET HB2 H 2.10 0.02 2 106 . 25 MET HB3 H 1.79 0.02 2 107 . 25 MET HG2 H 2.61 0.02 1 108 . 25 MET HG3 H 2.61 0.02 1 109 . 26 PRO HA H 4.38 0.02 1 110 . 26 PRO HB2 H 2.22 0.02 2 111 . 27 LEU N N 123.50 0.05 1 112 . 27 LEU H H 8.36 0.02 1 113 . 27 LEU HA H 4.85 0.02 1 114 . 27 LEU HB2 H 1.73 0.02 2 115 . 27 LEU HB3 H 1.67 0.02 2 116 . 27 LEU HG H 1.52 0.02 1 117 . 27 LEU HD1 H 0.72 0.02 2 118 . 27 LEU HD2 H 0.70 0.02 2 119 . 28 THR N N 118.90 0.05 1 120 . 28 THR H H 9.22 0.02 1 121 . 28 THR HA H 5.15 0.02 1 122 . 28 THR HB H 3.70 0.02 1 123 . 28 THR HG2 H 0.89 0.02 1 124 . 29 ILE N N 119.80 0.05 1 125 . 29 ILE H H 8.32 0.02 1 126 . 29 ILE HG2 H 0.72 0.02 1 127 . 30 SER N N 125.50 0.05 1 128 . 30 SER H H 9.15 0.02 1 129 . 30 SER HA H 4.54 0.02 1 130 . 30 SER HB2 H 3.82 0.02 2 131 . 30 SER HB3 H 3.43 0.02 2 132 . 31 ARG N N 119.80 0.05 1 133 . 31 ARG H H 7.42 0.02 1 134 . 31 ARG HA H 4.41 0.02 1 135 . 31 ARG HB2 H 1.71 0.02 1 136 . 31 ARG HB3 H 1.71 0.02 1 137 . 31 ARG HG2 H 1.57 0.02 1 138 . 31 ARG HG3 H 1.57 0.02 1 139 . 32 ILE N N 124.60 0.05 1 140 . 32 ILE H H 8.68 0.02 1 141 . 32 ILE HA H 4.65 0.02 1 142 . 32 ILE HG2 H 0.70 0.02 1 143 . 33 THR N N 127.90 0.05 1 144 . 33 THR H H 9.19 0.02 1 145 . 33 THR HA H 4.34 0.02 1 146 . 33 THR HB H 3.91 0.02 1 147 . 33 THR HG2 H 1.26 0.02 1 148 . 35 GLY N N 111.00 0.05 1 149 . 35 GLY H H 8.86 0.02 1 150 . 35 GLY HA2 H 4.04 0.02 2 151 . 35 GLY HA3 H 3.71 0.02 2 152 . 36 SER N N 114.40 0.05 1 153 . 36 SER H H 7.41 0.02 1 154 . 36 SER HA H 4.44 0.02 1 155 . 36 SER HB2 H 3.75 0.02 1 156 . 36 SER HB3 H 3.75 0.02 1 157 . 37 LYS N N 120.40 0.05 1 158 . 37 LYS H H 9.02 0.02 1 159 . 37 LYS HA H 4.10 0.02 1 160 . 37 LYS HB2 H 2.24 0.02 2 161 . 37 LYS HB3 H 2.18 0.02 2 162 . 37 LYS HG2 H 1.62 0.02 1 163 . 37 LYS HG3 H 1.62 0.02 1 164 . 37 LYS HD2 H 2.03 0.02 1 165 . 37 LYS HD3 H 2.03 0.02 1 166 . 38 ALA N N 119.80 0.05 1 167 . 38 ALA H H 8.48 0.02 1 168 . 39 ALA N N 121.00 0.05 1 169 . 39 ALA H H 7.78 0.02 1 170 . 39 ALA HA H 4.14 0.02 1 171 . 39 ALA HB H 1.59 0.02 1 172 . 40 GLN N N 117.00 0.05 1 173 . 40 GLN H H 7.63 0.02 1 174 . 40 GLN HA H 4.29 0.02 1 175 . 40 GLN HB2 H 2.33 0.02 2 176 . 40 GLN HB3 H 2.02 0.02 2 177 . 40 GLN HG2 H 2.44 0.02 2 178 . 40 GLN HG3 H 2.36 0.02 2 179 . 41 SER N N 115.40 0.05 1 180 . 41 SER H H 7.59 0.02 1 181 . 41 SER HA H 4.69 0.02 1 182 . 41 SER HB2 H 3.91 0.02 1 183 . 41 SER HB3 H 3.91 0.02 1 184 . 42 GLN N N 113.80 0.05 1 185 . 42 GLN H H 8.18 0.02 1 186 . 42 GLN HA H 3.98 0.02 1 187 . 42 GLN HB2 H 1.96 0.02 2 188 . 42 GLN HB3 H 1.89 0.02 2 189 . 42 GLN HG2 H 2.17 0.02 2 190 . 42 GLN HG3 H 2.13 0.02 2 191 . 43 LEU N N 119.80 0.05 1 192 . 43 LEU H H 7.79 0.02 1 193 . 43 LEU HA H 4.23 0.02 1 194 . 43 LEU HB2 H 1.38 0.02 2 195 . 43 LEU HB3 H 1.06 0.02 2 196 . 43 LEU HG H 1.64 0.02 1 197 . 43 LEU HD1 H 0.49 0.02 2 198 . 43 LEU HD2 H 0.47 0.02 2 199 . 44 SER N N 113.60 0.05 1 200 . 44 SER H H 7.16 0.02 1 201 . 44 SER HA H 4.65 0.02 1 202 . 44 SER HB2 H 3.58 0.02 1 203 . 44 SER HB3 H 3.58 0.02 1 204 . 45 GLN N N 124.50 0.05 1 205 . 45 GLN H H 8.69 0.02 1 206 . 45 GLN HB2 H 1.90 0.02 1 207 . 45 GLN HB3 H 1.90 0.02 1 208 . 45 GLN HG2 H 2.23 0.02 2 209 . 45 GLN HG3 H 2.10 0.02 2 210 . 46 GLY N N 115.40 0.05 1 211 . 46 GLY H H 9.43 0.02 1 212 . 46 GLY HA2 H 4.34 0.02 2 213 . 46 GLY HA3 H 3.53 0.02 2 214 . 47 ASP N N 121.40 0.05 1 215 . 47 ASP H H 7.53 0.02 1 216 . 47 ASP HA H 4.60 0.02 1 217 . 47 ASP HB2 H 2.63 0.02 2 218 . 47 ASP HB3 H 2.43 0.02 2 219 . 48 LEU N N 120.50 0.05 1 220 . 48 LEU H H 8.43 0.02 1 221 . 48 LEU HA H 4.62 0.02 1 222 . 48 LEU HB2 H 1.58 0.02 2 223 . 48 LEU HB3 H 1.48 0.02 2 224 . 48 LEU HG H 1.54 0.02 1 225 . 48 LEU HD1 H 0.80 0.02 2 226 . 48 LEU HD2 H 0.74 0.02 2 227 . 49 VAL N N 122.30 0.05 1 228 . 49 VAL H H 8.32 0.02 1 229 . 49 VAL HA H 4.05 0.02 1 230 . 49 VAL HB H 1.81 0.02 1 231 . 49 VAL HG1 H 0.55 0.02 2 232 . 49 VAL HG2 H 0.51 0.02 2 233 . 50 VAL N N 126.00 0.05 1 234 . 50 VAL H H 8.71 0.02 1 235 . 50 VAL HA H 4.06 0.02 1 236 . 50 VAL HB H 1.95 0.02 1 237 . 50 VAL HG1 H 0.65 0.02 2 238 . 50 VAL HG2 H 0.60 0.02 2 239 . 51 ALA N N 121.40 0.05 1 240 . 51 ALA H H 7.93 0.02 1 241 . 51 ALA HA H 5.11 0.02 1 242 . 51 ALA HB H 1.00 0.02 1 243 . 52 ILE N N 118.90 0.05 1 244 . 52 ILE H H 8.21 0.02 1 245 . 52 ILE HA H 4.23 0.02 1 246 . 52 ILE HB H 1.20 0.02 1 247 . 52 ILE HG2 H 0.66 0.02 1 248 . 52 ILE HG12 H 0.53 0.02 1 249 . 52 ILE HG13 H 0.53 0.02 1 250 . 52 ILE HD1 H 0.69 0.02 1 251 . 53 ASP N N 129.50 0.05 1 252 . 53 ASP H H 9.69 0.02 1 253 . 53 ASP HA H 4.21 0.02 1 254 . 53 ASP HB2 H 2.94 0.02 2 255 . 54 GLY N N 101.50 0.05 1 256 . 54 GLY H H 8.35 0.02 1 257 . 54 GLY HA2 H 3.98 0.02 2 258 . 54 GLY HA3 H 3.39 0.02 2 259 . 55 VAL N N 123.50 0.05 1 260 . 55 VAL H H 7.91 0.02 1 261 . 55 VAL HA H 4.00 0.02 1 262 . 55 VAL HB H 1.96 0.02 1 263 . 55 VAL HG1 H 0.87 0.02 2 264 . 55 VAL HG2 H 0.84 0.02 2 265 . 56 ASN N N 126.60 0.05 1 266 . 56 ASN H H 8.67 0.02 1 267 . 56 ASN HA H 4.91 0.02 1 268 . 56 ASN HB2 H 2.91 0.02 2 269 . 56 ASN HB3 H 2.79 0.02 2 270 . 57 THR N N 112.30 0.05 1 271 . 57 THR H H 8.05 0.02 1 272 . 57 THR HA H 4.56 0.02 1 273 . 57 THR HB H 4.52 0.02 1 274 . 57 THR HG2 H 1.00 0.02 1 275 . 58 ASP N N 123.10 0.05 1 276 . 58 ASP H H 8.69 0.02 1 277 . 58 ASP HA H 4.28 0.02 1 278 . 58 ASP HB2 H 2.72 0.02 1 279 . 58 ASP HB3 H 2.72 0.02 1 280 . 59 THR N N 106.10 0.05 1 281 . 59 THR H H 7.67 0.02 1 282 . 59 THR HA H 4.31 0.02 1 283 . 59 THR HB H 4.26 0.02 1 284 . 59 THR HG2 H 1.14 0.02 1 285 . 60 MET N N 121.50 0.05 1 286 . 60 MET H H 7.80 0.02 1 287 . 60 MET HA H 4.67 0.02 1 288 . 60 MET HB2 H 2.06 0.02 1 289 . 60 MET HB3 H 2.06 0.02 1 290 . 60 MET HG2 H 2.54 0.02 1 291 . 60 MET HG3 H 2.54 0.02 1 292 . 61 THR N N 113.50 0.05 1 293 . 61 THR H H 8.62 0.02 1 294 . 61 THR HA H 4.45 0.02 1 295 . 61 THR HB H 4.69 0.02 1 296 . 61 THR HG2 H 1.29 0.02 1 297 . 62 HIS N N 122.80 0.05 1 298 . 62 HIS H H 10.32 0.02 1 299 . 62 HIS HA H 3.99 0.02 1 300 . 62 HIS HB2 H 3.58 0.02 2 301 . 62 HIS HB3 H 3.44 0.02 2 302 . 63 LEU N N 117.30 0.05 1 303 . 63 LEU H H 9.03 0.02 1 304 . 63 LEU HA H 3.95 0.02 1 305 . 63 LEU HB2 H 1.61 0.02 1 306 . 63 LEU HB3 H 1.61 0.02 1 307 . 63 LEU HG H 1.56 0.02 1 308 . 63 LEU HD1 H 0.87 0.02 2 309 . 63 LEU HD2 H 0.84 0.02 2 310 . 64 GLU N N 118.60 0.05 1 311 . 64 GLU H H 7.69 0.02 1 312 . 64 GLU HA H 3.92 0.02 1 313 . 64 GLU HB2 H 2.20 0.02 2 314 . 64 GLU HB3 H 1.87 0.02 2 315 . 64 GLU HG2 H 2.32 0.02 1 316 . 64 GLU HG3 H 2.32 0.02 1 317 . 65 ALA N N 122.30 0.05 1 318 . 65 ALA H H 8.06 0.02 1 319 . 65 ALA HA H 4.05 0.02 1 320 . 65 ALA HB H 1.24 0.02 1 321 . 66 GLN N N 117.00 0.05 1 322 . 66 GLN H H 8.49 0.02 1 323 . 66 GLN HA H 3.94 0.02 1 324 . 66 GLN HB2 H 2.00 0.02 1 325 . 66 GLN HB3 H 2.00 0.02 1 326 . 67 ASN N N 117.40 0.05 1 327 . 67 ASN H H 8.68 0.02 1 328 . 67 ASN HA H 4.39 0.02 1 329 . 67 ASN HB2 H 2.85 0.02 2 330 . 67 ASN HB3 H 2.71 0.02 2 331 . 68 LYS N N 122.30 0.05 1 332 . 68 LYS H H 8.08 0.02 1 333 . 68 LYS HA H 4.00 0.02 1 334 . 68 LYS HB2 H 1.94 0.02 1 335 . 68 LYS HB3 H 1.94 0.02 1 336 . 68 LYS HG2 H 1.26 0.02 1 337 . 68 LYS HG3 H 1.26 0.02 1 338 . 68 LYS HD2 H 1.40 0.02 1 339 . 68 LYS HD3 H 1.40 0.02 1 340 . 69 ILE N N 118.90 0.05 1 341 . 69 ILE H H 7.83 0.02 1 342 . 69 ILE HA H 3.68 0.02 1 343 . 69 ILE HB H 1.92 0.02 1 344 . 69 ILE HG2 H 1.01 0.02 1 345 . 69 ILE HD1 H 0.78 0.02 1 346 . 70 LYS N N 119.80 0.05 1 347 . 70 LYS H H 8.14 0.02 1 348 . 70 LYS HB2 H 1.88 0.02 1 349 . 70 LYS HB3 H 1.88 0.02 1 350 . 70 LYS HG2 H 1.63 0.02 2 351 . 71 SER N N 112.00 0.05 1 352 . 71 SER H H 7.68 0.02 1 353 . 71 SER HA H 4.70 0.02 1 354 . 71 SER HB2 H 4.03 0.02 2 355 . 71 SER HB3 H 3.98 0.02 2 356 . 72 ALA N N 126.40 0.05 1 357 . 72 ALA H H 7.32 0.02 1 358 . 72 ALA HA H 4.38 0.02 1 359 . 72 ALA HB H 1.64 0.02 1 360 . 73 SER N N 117.70 0.05 1 361 . 73 SER H H 8.59 0.02 1 362 . 73 SER HA H 4.40 0.02 1 363 . 73 SER HB2 H 3.71 0.02 1 364 . 73 SER HB3 H 3.71 0.02 1 365 . 74 TYR N N 120.20 0.05 1 366 . 74 TYR H H 8.30 0.02 1 367 . 74 TYR HB2 H 3.03 0.02 1 368 . 74 TYR HB3 H 3.03 0.02 1 369 . 75 ASN N N 116.50 0.05 1 370 . 75 ASN H H 8.17 0.02 1 371 . 75 ASN HA H 5.14 0.02 1 372 . 75 ASN HB2 H 2.62 0.02 2 373 . 75 ASN HB3 H 2.56 0.02 2 374 . 76 LEU N N 121.80 0.05 1 375 . 76 LEU H H 8.34 0.02 1 376 . 76 LEU HA H 4.50 0.02 1 377 . 76 LEU HB2 H 0.55 0.02 2 378 . 76 LEU HB3 H 0.49 0.02 2 379 . 76 LEU HG H 0.84 0.02 1 380 . 76 LEU HD1 H 0.65 0.02 2 381 . 77 SER N N 122.90 0.05 1 382 . 77 SER H H 8.89 0.02 1 383 . 77 SER HA H 5.35 0.02 1 384 . 77 SER HB2 H 3.70 0.02 1 385 . 77 SER HB3 H 3.70 0.02 1 386 . 78 LEU N N 124.80 0.05 1 387 . 78 LEU H H 8.81 0.02 1 388 . 78 LEU HA H 4.94 0.02 1 389 . 78 LEU HB2 H 1.43 0.02 2 390 . 78 LEU HB3 H 1.05 0.02 2 391 . 78 LEU HG H 1.20 0.02 1 392 . 78 LEU HD1 H 0.80 0.02 2 393 . 79 THR N N 118.70 0.05 1 394 . 79 THR H H 8.41 0.02 1 395 . 79 THR HA H 4.69 0.02 1 396 . 79 THR HB H 3.63 0.02 1 397 . 79 THR HG2 H 1.00 0.02 1 398 . 80 LEU N N 128.80 0.05 1 399 . 80 LEU H H 9.14 0.02 1 400 . 80 LEU HA H 5.54 0.02 1 401 . 80 LEU HB2 H 1.17 0.02 1 402 . 80 LEU HB3 H 1.17 0.02 1 403 . 80 LEU HG H 1.35 0.02 1 404 . 80 LEU HD1 H 0.52 0.02 2 405 . 80 LEU HD2 H 0.46 0.02 2 406 . 81 GLN N N 117.00 0.05 1 407 . 81 GLN H H 8.66 0.02 1 408 . 81 GLN HA H 4.86 0.02 1 409 . 81 GLN HB2 H 1.82 0.02 1 410 . 81 GLN HB3 H 1.82 0.02 1 411 . 82 LYS N N 123.30 0.05 1 412 . 82 LYS H H 8.65 0.02 1 413 . 82 LYS HA H 4.39 0.02 1 414 . 82 LYS HB2 H 1.83 0.02 1 415 . 82 LYS HB3 H 1.83 0.02 1 416 . 82 LYS HG2 H 1.56 0.02 1 417 . 82 LYS HG3 H 1.56 0.02 1 418 . 82 LYS HD2 H 1.69 0.02 1 419 . 82 LYS HD3 H 1.69 0.02 1 420 . 83 SER N N 117.80 0.05 1 421 . 83 SER H H 8.52 0.02 1 422 . 83 SER HA H 4.36 0.02 1 423 . 83 SER HB2 H 3.81 0.02 1 424 . 83 SER HB3 H 3.81 0.02 1 425 . 84 LYS N N 123.40 0.05 1 426 . 84 LYS H H 8.24 0.02 1 427 . 84 LYS HA H 4.28 0.02 1 428 . 84 LYS HB2 H 1.70 0.02 1 429 . 84 LYS HB3 H 1.70 0.02 1 430 . 85 ARG N N 128.20 0.05 1 431 . 85 ARG H H 7.99 0.02 1 432 . 85 ARG HA H 4.12 0.02 1 433 . 85 ARG HB2 H 1.65 0.02 1 434 . 85 ARG HB3 H 1.65 0.02 1 stop_ save_