data_5697 #Corrected using PDB structure: 1RGWA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 8 T HA 4.50 5.22 # 9 G HA 3.72 4.61 # 46 G HA 3.94 5.48 # 73 S HA 4.41 5.17 # 83 S HA 4.37 5.15 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 46 G N 114.97 127.07 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 22 D H 10.71 8.08 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 N/A N/A N/A -0.43 -0.06 # #bmr5697.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5697.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -0.43 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A +/-0.38 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.705 N/A N/A N/A 0.829 0.516 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.163 N/A N/A N/A 1.720 0.343 # ####################### # 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 ; 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_ _BMRB_accession_number 5697 _BMRB_flat_file_name bmr5697.str _Entry_type new _Submission_date 2003-02-17 _Accession_date 2003-02-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ _Related_BMRB_accession_number _Relationship 5696 "ZASP-PDZ domain" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of ZASP PDZ Domain; Implications for Sarcomere Ultrastructure and Enigma Family Redundancy ; _Citation_status published _Citation_type journal _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 _Page_first 611 _Page_last 622 _Year 2004 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_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_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details Genbank AJ133766 ZASP ; Serine-2 has been replaced with an alanine in the molecule studied. Domain studied: residues 1-85 ; Genbank m86406 alpha-actinin-2 "Domain studied: residues 745-894." stop_ 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" _Name_variant . _Abbreviation_common ZASP-PDZ _Molecular_mass 9139.40 _Mol_thiol_state 'not present' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-24 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 1RGW "A Chain A, Solution Structure Of Zasp's PdzDomain" 100.00 85 100 100 4e-42 DBJ BAB23128.1 "unnamed protein product [Musmusculus]" 61.59 138 99 100 9e-42 DBJ BAA31588.1 "KIAA0613 protein [Homo sapiens]" 11.58 734 99 100 9e-42 EMBL CAB46727.1 "ZASP protein [Homo sapiens]" 30.04 283 99 100 9e-42 EMBL CAB46747.1 "orf [Mus musculus]" 29.51 288 99 100 9e-42 EMBL CAB46729.1 "ZASP protein [Homo sapiens]" 18.09 470 99 100 9e-42 EMBL CAB46728.1 "ZASP protein [Homo sapiens]" 13.78 617 99 100 9e-42 GenBank AAH10929.1 "LDB3 protein [Homo sapiens]" 30.04 283 99 100 9e-42 GenBank AAD42951.2 "PDZ-LIM protein cypher2s [Musmusculus]" 29.51 288 99 100 9e-42 GenBank AAO26187.1 "PDZ-LIM protein cypher2c [Musmusculus]" 25.99 327 99 100 9e-42 GenBank AAO26188.1 "PDZ-LIM protein cypher3c [Musmusculus]" 12.86 661 99 100 9e-42 GenBank AAO26189.1 "PDZ-LIM protein cypher1s [Musmusculus]" 12.52 679 99 100 9e-42 REF NP_009009.1 "LIM domain binding 3; Z-bandalternatively spliced PDZ-motif; PDZ and LIM domain 6[Homo sapiens]" 11.69 727 99 100 9e-42 stop_ save_ save_Act-EF1234 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Alpha-Actinin-2 EF-hand domains" _Name_variant . _Abbreviation_common "Act-EF1234" _Molecular_mass 17163.2 _Mol_thiol_state 'all free' _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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-15 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 DBJ BAB22865.1 "unnamed protein product [Mus musculus]" 68.44 225 98 98 2e-80 EMBL CAB61269.1 "alpha-actinin 2 protein [Homo sapiens]" 17.23 894 99 99 2e-81 GenBank AAA51583.1 alpha-actinin 17.23 894 99 99 2e-81 GenBank AAH47901.2 "Actinin, alpha 2 [Homo sapiens]" 17.23 894 99 99 2e-81 GenBank AAH51770.2 "Actinin, alpha 2 [Homo sapiens]" 17.23 894 99 99 2e-81 GenBank AAK64510.1 "actinin alpha 2 [Mus musculus]" 17.23 894 98 98 2e-80 PIR FAHUA2 "alpha-actinin 2 - human" 17.23 894 99 99 2e-81 REF NP_001094.1 "actinin, alpha 2 [Homo sapiens]" 17.23 894 99 99 2e-81 REF NP_150371.2 "actinin alpha 2 [Mus musculus]" 17.23 894 98 98 2e-80 REF XP_214499.2 "similar to actinin, alpha 2 [Rattusnorvegicus]" 16.90 911 98 98 2e-80 SWISS-PROT P35609 "AAC2_HUMAN Alpha-actinin 2 (Alpha actininskeletal muscle isoform 2) (F-actin cross linkingprotein)" 17.23 894 99 99 2e-81 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 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 loop_ _Task processing stop_ save_ save_XEASY _Saveframe_category software _Name XEASY loop_ _Task analysis stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC 1H-15N TOCSY 1H-15N NOESY ; save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions 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 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Assignment_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 119.37 0.05 1 2 1 MET H H 8.53 0.02 1 3 2 ALA N N 124.67 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 118.47 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 114.77 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 119.57 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 120.87 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 127.77 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 118.27 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 113.77 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 107.07 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 118.87 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 102.07 0.05 1 56 14 GLY H H 8.23 0.02 1 57 15 PHE N N 111.77 0.05 1 58 15 PHE H H 6.87 0.02 1 59 16 ARG N N 119.47 0.05 1 60 16 ARG H H 8.43 0.02 1 61 17 LEU N N 124.57 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 122.77 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 107.87 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 104.07 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 122.47 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 113.37 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 117.27 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 115.47 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 113.77 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 123.07 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 118.47 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 119.37 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 125.07 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 119.37 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 124.17 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 127.47 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 110.57 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 113.97 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 119.97 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 119.37 0.05 1 167 38 ALA H H 8.48 0.02 1 168 39 ALA N N 120.57 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 116.57 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 114.97 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 113.37 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 119.37 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 113.17 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 124.07 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 114.97 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 120.97 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 120.07 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 121.87 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 125.57 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 120.97 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 118.47 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 129.07 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 101.07 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 123.07 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 126.17 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 111.87 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 122.67 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 105.67 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 121.07 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 113.07 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 122.37 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 116.87 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 118.17 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 121.87 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 116.57 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 116.97 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 121.87 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 118.47 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 119.37 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 111.57 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 125.97 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 117.27 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 119.77 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 116.07 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 121.37 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 122.47 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 124.37 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 118.27 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 128.37 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 116.57 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 122.87 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 117.37 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 122.97 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 127.77 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_