data_6933 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete Chemical Shift Assignment for the Neurabin PDZ Domain ; _BMRB_accession_number 6933 _BMRB_flat_file_name bmr6933.str _Entry_type original _Submission_date 2006-01-06 _Accession_date 2006-01-06 _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 Dancheck Barbara . . 2 Peti Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 507 "13C chemical shifts" 369 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-11 original author . stop_ _Original_release_date 2007-04-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for spinophilin-neurabin receptor interaction.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17279777 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kelker M. S. . 2 Dancheck Barbara . . 3 Ju T. . . 4 Kessler R. P. . 5 Hudak J. . . 6 Nairn A. C. . 7 Peti Wolfgang . . stop_ _Journal_abbreviation Biochemistry. _Journal_volume 46 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2333 _Page_last 2344 _Year 2007 _Details . loop_ _Keyword Neurabin PDZ stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neurabin PDZ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurabin PDZ' $Neurabin_PDZ stop_ _System_molecular_weight 10163.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neurabin_PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neurabin PDZ Domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GHMELFPVELEKDEDGLGIS IIGMGVGADAGLEKLGIFVK TVTEGGAAQRDGRIQVNDQI VEVDGISLVGVTQNFAATVL RNTKGNVRFVIGRE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 GLU 5 LEU 6 PHE 7 PRO 8 VAL 9 GLU 10 LEU 11 GLU 12 LYS 13 ASP 14 GLU 15 ASP 16 GLY 17 LEU 18 GLY 19 ILE 20 SER 21 ILE 22 ILE 23 GLY 24 MET 25 GLY 26 VAL 27 GLY 28 ALA 29 ASP 30 ALA 31 GLY 32 LEU 33 GLU 34 LYS 35 LEU 36 GLY 37 ILE 38 PHE 39 VAL 40 LYS 41 THR 42 VAL 43 THR 44 GLU 45 GLY 46 GLY 47 ALA 48 ALA 49 GLN 50 ARG 51 ASP 52 GLY 53 ARG 54 ILE 55 GLN 56 VAL 57 ASN 58 ASP 59 GLN 60 ILE 61 VAL 62 GLU 63 VAL 64 ASP 65 GLY 66 ILE 67 SER 68 LEU 69 VAL 70 GLY 71 VAL 72 THR 73 GLN 74 ASN 75 PHE 76 ALA 77 ALA 78 THR 79 VAL 80 LEU 81 ARG 82 ASN 83 THR 84 LYS 85 GLY 86 ASN 87 VAL 88 ARG 89 PHE 90 VAL 91 ILE 92 GLY 93 ARG 94 GLU 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 BMRB 11202 "PDZ domain" 97.87 107 98.91 100.00 9.02e-55 PDB 1WF8 "Solution Structure Of The Pdz Domain Of SpinophilinNEURABINII PROTEIN" 97.87 107 98.91 100.00 9.02e-55 PDB 2FN5 "Nmr Structure Of The Neurabin Pdz Domain (502-594)" 100.00 94 100.00 100.00 5.12e-57 PDB 3HVQ "Crystal Structure Of A Complex Between Protein Phosphatase 1 Alpha (Pp1) And The Pp1 Binding And Pdz Domains Of Neurabin" 97.87 170 98.91 100.00 1.82e-54 DBJ BAA86536 "KIAA1222 protein [Homo sapiens]" 97.87 742 98.91 100.00 2.13e-50 DBJ BAC77245 "neural tissue-specific F-actin binding protein [Mus musculus]" 97.87 1095 97.83 100.00 2.20e-50 DBJ BAE22449 "unnamed protein product [Mus musculus]" 97.87 642 97.83 100.00 4.49e-51 DBJ BAE23620 "unnamed protein product [Mus musculus]" 97.87 1042 97.83 100.00 3.15e-50 GB AAC53454 "neurabin [Rattus norvegicus]" 97.87 1095 98.91 100.00 1.67e-50 GB AAH53748 "Ppp1r9a protein [Mus musculus]" 97.87 969 97.83 100.00 1.40e-50 GB AAI18112 "Protein phosphatase 1, regulatory (inhibitor) subunit 9A [Bos taurus]" 97.87 647 98.91 100.00 1.59e-51 GB AAI30450 "PPP1R9A protein [Homo sapiens]" 97.87 1253 98.91 100.00 9.87e-52 GB AAI44110 "PPP1R9A protein [Homo sapiens]" 97.87 1090 98.91 100.00 1.63e-50 REF NP_001069621 "neurabin-1 [Bos taurus]" 97.87 1097 98.91 100.00 1.06e-50 REF NP_001159632 "neurabin-1 isoform 1 [Homo sapiens]" 97.87 1374 98.91 100.00 8.16e-52 REF NP_001159633 "neurabin-1 isoform 2 [Homo sapiens]" 97.87 1296 98.91 100.00 1.94e-51 REF NP_001159634 "neurabin-1 isoform 3 [Homo sapiens]" 97.87 1253 98.91 100.00 9.87e-52 REF NP_001159635 "neurabin-1 isoform 5 [Homo sapiens]" 97.87 1090 98.91 100.00 1.63e-50 SP O35867 "RecName: Full=Neurabin-1; AltName: Full=Neurabin-I; AltName: Full=Neural tissue-specific F-actin-binding protein I; AltName: Fu" 97.87 1095 98.91 100.00 1.67e-50 SP Q9ULJ8 "RecName: Full=Neurabin-1; AltName: Full=Neurabin-I; AltName: Full=Neural tissue-specific F-actin-binding protein I; AltName: Fu" 97.87 1098 98.91 100.00 1.68e-50 TPG DAA30807 "TPA: protein phosphatase 1, regulatory (inhibitor) subunit 9A [Bos taurus]" 97.87 1312 98.91 100.00 1.09e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Neurabin_PDZ rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $Neurabin_PDZ 'recombinant technology' 'E. coli' . . . . 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 $Neurabin_PDZ 2 mM . 'Na phosphate' 20 mM . NaCl 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neurabin_PDZ 3.5 mM '[U-99% 15N]' 'Na phosphate' 20 mM . NaCl 50 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neurabin_PDZ 3.8 mM '[U-99% 15N; U-99% 13C]' 'Na phosphate' 20 mM . NaCl 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_Cara _Saveframe_category software _Name CARA _Version 1.3.2 loop_ _Vendor _Address _Electronic_address Cara . http://www.nmr.ch/ stop_ loop_ _Task 'peak assignment' stop_ _Details . save_ save_Bruker_TopSpin _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address Bruker ; Bruker BioSpin GmbH Silberstreifen 4 76287 Rheinstetten ; http://www.bruker-biospin.de/NMR/nmrsoftw/prodinfo/topspin/ stop_ loop_ _Task 'processing spectra' stop_ _Details . save_ save_Atnos_Candid _Saveframe_category software _Name ATHNOS-CANDID _Version 1 loop_ _Task 'automated peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE-DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_CbCaCoNH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CbCaCoNH _Sample_label . save_ save_HNCaCb_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCaCb _Sample_label . save_ save_HbHaCoNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HbHaCoNH _Sample_label . save_ save_HCCH_Tocsy_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH Tocsy' _Sample_label . save_ save_1H15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N NOESY' _Sample_label . save_ save_HNCo_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCo _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 1 mM pH 6.5 0.1 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'Backbone and sidechain H, 15N, and 13C assignments' loop_ _Software_label $Cara stop_ loop_ _Experiment_label 1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Neurabin PDZ' _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 2 2 HIS HA H 4.623 0.02 1 2 2 2 HIS HB2 H 3.075 0.02 1 3 2 2 HIS HB3 H 3.075 0.02 1 4 2 2 HIS HD2 H 7.130 0.02 1 5 2 2 HIS HE1 H 8.247 0.02 1 6 2 2 HIS CA C 55.870 0.3 1 7 2 2 HIS CB C 30.105 0.3 1 8 3 3 MET H H 8.268 0.02 1 9 3 3 MET HA H 4.364 0.02 1 10 3 3 MET HB2 H 1.859 0.02 1 11 3 3 MET HB3 H 1.813 0.02 1 12 3 3 MET HG2 H 2.216 0.02 1 13 3 3 MET HG3 H 2.216 0.02 1 14 3 3 MET C C 175.121 0.3 1 15 3 3 MET CA C 55.605 0.3 1 16 3 3 MET CB C 33.823 0.3 1 17 3 3 MET CG C 31.698 0.3 1 18 3 3 MET N N 123.797 0.1 1 19 4 4 GLU H H 8.482 0.02 1 20 4 4 GLU HA H 4.437 0.02 1 21 4 4 GLU HB2 H 2.088 0.02 1 22 4 4 GLU HB3 H 1.982 0.02 1 23 4 4 GLU HG2 H 2.301 0.02 1 24 4 4 GLU HG3 H 2.230 0.02 1 25 4 4 GLU C C 174.789 0.3 1 26 4 4 GLU CA C 55.605 0.3 1 27 4 4 GLU CB C 31.433 0.3 1 28 4 4 GLU CG C 36.214 0.3 1 29 4 4 GLU N N 126.404 0.1 1 30 5 5 LEU H H 8.173 0.02 1 31 5 5 LEU HA H 5.567 0.02 1 32 5 5 LEU HB2 H 1.553 0.02 1 33 5 5 LEU HB3 H 1.073 0.02 1 34 5 5 LEU HG H 1.447 0.02 1 35 5 5 LEU HD1 H 0.725 0.02 2 36 5 5 LEU HD2 H 0.625 0.02 2 37 5 5 LEU C C 177.904 0.3 1 38 5 5 LEU CA C 53.214 0.3 1 39 5 5 LEU CB C 43.917 0.3 1 40 5 5 LEU CG C 27.183 0.3 1 41 5 5 LEU CD1 C 25.058 0.3 1 42 5 5 LEU CD2 C 24.261 0.3 1 43 5 5 LEU N N 123.516 0.1 1 44 6 6 PHE H H 9.035 0.02 1 45 6 6 PHE HA H 5.150 0.02 1 46 6 6 PHE HB2 H 3.081 0.02 1 47 6 6 PHE HB3 H 2.926 0.02 1 48 6 6 PHE HD1 H 6.864 0.02 1 49 6 6 PHE HD2 H 6.864 0.02 1 50 6 6 PHE HE1 H 7.129 0.02 1 51 6 6 PHE HE2 H 7.129 0.02 1 52 6 6 PHE CA C 54.011 0.3 1 53 6 6 PHE CB C 39.136 0.3 1 54 6 6 PHE N N 119.924 0.1 1 55 7 7 PRO HA H 5.395 0.02 1 56 7 7 PRO HB2 H 1.997 0.02 1 57 7 7 PRO HB3 H 2.105 0.02 1 58 7 7 PRO HG2 H 2.189 0.02 1 59 7 7 PRO HG3 H 2.087 0.02 1 60 7 7 PRO HD2 H 3.920 0.02 1 61 7 7 PRO HD3 H 3.776 0.02 1 62 7 7 PRO CA C 61.183 0.3 1 63 7 7 PRO CB C 30.370 0.3 1 64 7 7 PRO CG C 26.651 0.3 1 65 7 7 PRO CD C 50.558 0.3 1 66 8 8 VAL H H 8.336 0.02 1 67 8 8 VAL HA H 3.959 0.02 1 68 8 8 VAL HB H 1.655 0.02 1 69 8 8 VAL HG1 H 0.836 0.02 2 70 8 8 VAL HG2 H 0.846 0.02 2 71 8 8 VAL C C 173.569 0.3 1 72 8 8 VAL CA C 62.511 0.3 1 73 8 8 VAL CB C 37.542 0.3 1 74 8 8 VAL CG1 C 21.073 0.3 1 75 8 8 VAL CG2 C 23.729 0.3 1 76 8 8 VAL N N 119.538 0.1 1 77 9 9 GLU H H 7.525 0.02 1 78 9 9 GLU HA H 5.495 0.02 1 79 9 9 GLU HB2 H 1.980 0.02 1 80 9 9 GLU HG2 H 2.099 0.02 1 81 9 9 GLU C C 174.766 0.3 1 82 9 9 GLU CA C 55.074 0.3 1 83 9 9 GLU CB C 30.901 0.3 1 84 9 9 GLU CG C 36.480 0.3 1 85 9 9 GLU N N 127.013 0.1 1 86 10 10 LEU H H 8.780 0.02 1 87 10 10 LEU HA H 4.752 0.02 1 88 10 10 LEU HB2 H 1.449 0.02 1 89 10 10 LEU HB3 H 1.346 0.02 1 90 10 10 LEU HG H 1.462 0.02 1 91 10 10 LEU HD1 H 0.701 0.02 2 92 10 10 LEU HD2 H 0.794 0.02 2 93 10 10 LEU C C 174.612 0.3 1 94 10 10 LEU CA C 52.949 0.3 1 95 10 10 LEU CB C 46.839 0.3 1 96 10 10 LEU CG C 26.651 0.3 1 97 10 10 LEU CD1 C 25.589 0.3 1 98 10 10 LEU CD2 C 24.526 0.3 1 99 10 10 LEU N N 122.326 0.1 1 100 11 11 GLU H H 8.423 0.02 1 101 11 11 GLU HA H 4.753 0.02 1 102 11 11 GLU HB2 H 1.848 0.02 1 103 11 11 GLU HB3 H 1.780 0.02 1 104 11 11 GLU HG2 H 2.102 0.02 1 105 11 11 GLU HG3 H 2.102 0.02 1 106 11 11 GLU C C 175.914 0.3 1 107 11 11 GLU CA C 54.542 0.3 1 108 11 11 GLU CB C 30.636 0.3 1 109 11 11 GLU CG C 35.948 0.3 1 110 11 11 GLU N N 122.842 0.1 1 111 12 12 LYS H H 8.490 0.02 1 112 12 12 LYS HA H 3.746 0.02 1 113 12 12 LYS HB2 H 1.856 0.02 1 114 12 12 LYS HB3 H 1.561 0.02 1 115 12 12 LYS HG2 H 1.192 0.02 1 116 12 12 LYS HG3 H 1.223 0.02 1 117 12 12 LYS HD2 H 1.536 0.02 1 118 12 12 LYS HD3 H 1.536 0.02 1 119 12 12 LYS HE2 H 2.335 0.02 1 120 12 12 LYS HE3 H 2.335 0.02 1 121 12 12 LYS C C 177.111 0.3 1 122 12 12 LYS CA C 57.730 0.3 1 123 12 12 LYS CB C 34.089 0.3 1 124 12 12 LYS CG C 26.386 0.3 1 125 12 12 LYS CD C 30.105 0.3 1 126 12 12 LYS CE C 42.323 0.3 1 127 12 12 LYS N N 124.809 0.1 1 128 13 13 ASP H H 7.448 0.02 1 129 13 13 ASP HA H 4.888 0.02 1 130 13 13 ASP HB2 H 3.134 0.02 1 131 13 13 ASP HB3 H 2.722 0.02 1 132 13 13 ASP C C 178.165 0.3 1 133 13 13 ASP CA C 52.683 0.3 1 134 13 13 ASP CB C 42.058 0.3 1 135 13 13 ASP N N 123.425 0.1 1 136 14 14 GLU H H 8.891 0.02 1 137 14 14 GLU HA H 3.980 0.02 1 138 14 14 GLU HB2 H 1.980 0.02 1 139 14 14 GLU HG2 H 2.256 0.02 1 140 14 14 GLU HG3 H 2.256 0.02 1 141 14 14 GLU C C 177.371 0.3 1 142 14 14 GLU CA C 59.589 0.3 1 143 14 14 GLU CB C 29.042 0.3 1 144 14 14 GLU CG C 36.214 0.3 1 145 14 14 GLU N N 119.912 0.1 1 146 15 15 ASP H H 8.301 0.02 1 147 15 15 ASP HA H 4.745 0.02 1 148 15 15 ASP HB2 H 2.589 0.02 1 149 15 15 ASP HB3 H 2.751 0.02 1 150 15 15 ASP C C 176.211 0.3 1 151 15 15 ASP CA C 54.277 0.3 1 152 15 15 ASP CB C 41.527 0.3 1 153 15 15 ASP N N 116.718 0.1 1 154 16 16 GLY H H 7.930 0.02 1 155 16 16 GLY HA2 H 4.526 0.02 1 156 16 16 GLY HA3 H 3.522 0.02 1 157 16 16 GLY C C 173.913 0.3 1 158 16 16 GLY CA C 44.980 0.3 1 159 16 16 GLY N N 108.190 0.1 1 160 17 17 LEU HA H 4.109 0.02 1 161 17 17 LEU HB2 H 1.859 0.02 1 162 17 17 LEU HB3 H 1.354 0.02 1 163 17 17 LEU HG H 1.625 0.02 1 164 17 17 LEU HD1 H 1.021 0.02 2 165 17 17 LEU HD2 H 0.840 0.02 2 166 17 17 LEU C C 176.933 0.3 1 167 17 17 LEU CA C 56.136 0.3 1 168 17 17 LEU CB C 44.183 0.3 1 169 17 17 LEU CG C 27.183 0.3 1 170 17 17 LEU CD1 C 26.120 0.3 1 171 17 17 LEU CD2 C 23.729 0.3 1 172 17 17 LEU N N 123.814 0.1 1 173 18 18 GLY H H 8.734 0.02 1 174 18 18 GLY HA2 H 4.144 0.02 1 175 18 18 GLY HA3 H 3.836 0.02 1 176 18 18 GLY C C 176.163 0.3 1 177 18 18 GLY CA C 46.042 0.3 1 178 18 18 GLY N N 105.157 0.1 1 179 19 19 ILE H H 7.033 0.02 1 180 19 19 ILE HA H 5.084 0.02 1 181 19 19 ILE HB H 1.648 0.02 1 182 19 19 ILE HG12 H 1.214 0.02 1 183 19 19 ILE HG13 H 0.630 0.02 1 184 19 19 ILE HG2 H 0.682 0.02 1 185 19 19 ILE HD1 H 0.475 0.02 1 186 19 19 ILE C C 174.777 0.3 1 187 19 19 ILE CA C 59.324 0.3 1 188 19 19 ILE CB C 43.120 0.3 1 189 19 19 ILE CG1 C 25.589 0.3 1 190 19 19 ILE CG2 C 18.417 0.3 1 191 19 19 ILE CD1 C 13.636 0.3 1 192 19 19 ILE N N 111.995 0.1 1 193 20 20 SER H H 8.196 0.02 1 194 20 20 SER HA H 4.912 0.02 1 195 20 20 SER HB2 H 3.850 0.02 1 196 20 20 SER HB3 H 3.748 0.02 1 197 20 20 SER C C 174.446 0.3 1 198 20 20 SER CA C 56.933 0.3 1 199 20 20 SER CB C 65.699 0.3 1 200 20 20 SER N N 117.003 0.1 1 201 21 21 ILE H H 8.442 0.02 1 202 21 21 ILE HA H 5.479 0.02 1 203 21 21 ILE HB H 1.817 0.02 1 204 21 21 ILE HG12 H 1.359 0.02 1 205 21 21 ILE HG13 H 1.026 0.02 1 206 21 21 ILE HG2 H 0.556 0.02 1 207 21 21 ILE HD1 H 0.707 0.02 1 208 21 21 ILE C C 174.683 0.3 1 209 21 21 ILE CA C 59.589 0.3 1 210 21 21 ILE CB C 42.589 0.3 1 211 21 21 ILE CG1 C 25.589 0.3 1 212 21 21 ILE CG2 C 18.948 0.3 1 213 21 21 ILE CD1 C 14.964 0.3 1 214 21 21 ILE N N 115.492 0.1 1 215 22 22 ILE H H 8.997 0.02 1 216 22 22 ILE HA H 4.530 0.02 1 217 22 22 ILE HB H 1.685 0.02 1 218 22 22 ILE HG12 H 1.572 0.02 1 219 22 22 ILE HG13 H 1.172 0.02 1 220 22 22 ILE HG2 H 0.853 0.02 1 221 22 22 ILE HD1 H 0.908 0.02 1 222 22 22 ILE C C 173.403 0.3 1 223 22 22 ILE CA C 59.589 0.3 1 224 22 22 ILE CB C 42.589 0.3 1 225 22 22 ILE CG1 C 28.245 0.3 1 226 22 22 ILE CG2 C 16.823 0.3 1 227 22 22 ILE CD1 C 14.433 0.3 1 228 22 22 ILE N N 118.331 0.1 1 229 23 23 GLY H H 8.420 0.02 1 230 23 23 GLY HA2 H 5.387 0.02 1 231 23 23 GLY HA3 H 3.477 0.02 1 232 23 23 GLY C C 173.214 0.3 1 233 23 23 GLY CA C 44.714 0.3 1 234 23 23 GLY N N 112.955 0.1 1 235 24 24 MET H H 8.867 0.02 1 236 24 24 MET HA H 4.741 0.02 1 237 24 24 MET HB2 H 1.993 0.02 1 238 24 24 MET HB3 H 1.993 0.02 1 239 24 24 MET HG2 H 2.347 0.02 1 240 24 24 MET HG3 H 2.261 0.02 1 241 24 24 MET C C 175.121 0.3 1 242 24 24 MET CA C 54.808 0.3 1 243 24 24 MET CB C 35.683 0.3 1 244 24 24 MET CG C 31.698 0.3 1 245 24 24 MET N N 121.909 0.1 1 246 25 25 GLY H H 8.640 0.02 1 247 25 25 GLY HA2 H 4.282 0.02 1 248 25 25 GLY HA3 H 3.744 0.02 1 249 25 25 GLY C C 173.652 0.3 1 250 25 25 GLY CA C 45.245 0.3 1 251 25 25 GLY N N 110.690 0.1 1 252 26 26 VAL H H 8.362 0.02 1 253 26 26 VAL HA H 4.285 0.02 1 254 26 26 VAL HB H 2.107 0.02 1 255 26 26 VAL HG1 H 0.899 0.02 2 256 26 26 VAL HG2 H 0.845 0.02 2 257 26 26 VAL C C 176.341 0.3 1 258 26 26 VAL CA C 61.449 0.3 1 259 26 26 VAL CB C 33.292 0.3 1 260 26 26 VAL CG1 C 21.339 0.3 1 261 26 26 VAL CG2 C 20.011 0.3 1 262 26 26 VAL N N 119.643 0.1 1 263 27 27 GLY H H 8.441 0.02 1 264 27 27 GLY HA2 H 4.001 0.02 1 265 27 27 GLY HA3 H 3.861 0.02 1 266 27 27 GLY C C 174.090 0.3 1 267 27 27 GLY CA C 44.980 0.3 1 268 27 27 GLY N N 112.467 0.1 1 269 28 28 ALA H H 8.311 0.02 1 270 28 28 ALA HA H 4.247 0.02 1 271 28 28 ALA HB H 1.308 0.02 1 272 28 28 ALA C C 177.727 0.3 1 273 28 28 ALA CA C 52.949 0.3 1 274 28 28 ALA CB C 18.948 0.3 1 275 28 28 ALA N N 124.012 0.1 1 276 29 29 ASP H H 8.222 0.02 1 277 29 29 ASP HA H 4.478 0.02 1 278 29 29 ASP HB2 H 2.629 0.02 1 279 29 29 ASP HB3 H 2.538 0.02 1 280 29 29 ASP C C 176.009 0.3 1 281 29 29 ASP CA C 54.542 0.3 1 282 29 29 ASP CB C 40.995 0.3 1 283 29 29 ASP N N 118.289 0.1 1 284 30 30 ALA H H 8.038 0.02 1 285 30 30 ALA HA H 4.182 0.02 1 286 30 30 ALA HB H 1.316 0.02 1 287 30 30 ALA C C 177.987 0.3 1 288 30 30 ALA CA C 52.949 0.3 1 289 30 30 ALA CB C 18.417 0.3 1 290 30 30 ALA N N 123.836 0.1 1 291 31 31 GLY H H 8.214 0.02 1 292 31 31 GLY HA2 H 3.994 0.02 1 293 31 31 GLY HA3 H 3.842 0.02 1 294 31 31 GLY C C 174.090 0.3 1 295 31 31 GLY CA C 45.245 0.3 1 296 31 31 GLY N N 107.403 0.1 1 297 32 32 LEU H H 7.813 0.02 1 298 32 32 LEU HA H 4.294 0.02 1 299 32 32 LEU HB2 H 1.621 0.02 1 300 32 32 LEU HB3 H 1.541 0.02 1 301 32 32 LEU HG H 1.533 0.02 1 302 32 32 LEU HD1 H 0.844 0.02 2 303 32 32 LEU HD2 H 0.790 0.02 2 304 32 32 LEU C C 176.779 0.3 1 305 32 32 LEU CA C 55.339 0.3 1 306 32 32 LEU CB C 42.589 0.3 1 307 32 32 LEU CG C 26.651 0.3 1 308 32 32 LEU CD1 C 24.792 0.3 1 309 32 32 LEU CD2 C 23.464 0.3 1 310 32 32 LEU N N 121.174 0.1 1 311 33 33 GLU H H 8.339 0.02 1 312 33 33 GLU HA H 4.165 0.02 1 313 33 33 GLU HB2 H 1.914 0.02 1 314 33 33 GLU HB3 H 1.839 0.02 1 315 33 33 GLU HG2 H 2.083 0.02 1 316 33 33 GLU HG3 H 2.133 0.02 1 317 33 33 GLU C C 175.642 0.3 1 318 33 33 GLU CA C 56.667 0.3 1 319 33 33 GLU CB C 30.105 0.3 1 320 33 33 GLU CG C 36.480 0.3 1 321 33 33 GLU N N 120.741 0.1 1 322 34 34 LYS H H 8.058 0.02 1 323 34 34 LYS HA H 4.290 0.02 1 324 34 34 LYS HB2 H 1.612 0.02 1 325 34 34 LYS HB3 H 1.539 0.02 1 326 34 34 LYS HG2 H 1.228 0.02 1 327 34 34 LYS HG3 H 1.289 0.02 1 328 34 34 LYS HD2 H 1.533 0.02 1 329 34 34 LYS HD3 H 1.533 0.02 1 330 34 34 LYS HE2 H 2.835 0.02 1 331 34 34 LYS HE3 H 2.835 0.02 1 332 34 34 LYS C C 175.216 0.3 1 333 34 34 LYS CA C 55.074 0.3 1 334 34 34 LYS CB C 33.558 0.3 1 335 34 34 LYS CG C 24.792 0.3 1 336 34 34 LYS CD C 29.042 0.3 1 337 34 34 LYS CE C 42.323 0.3 1 338 34 34 LYS N N 122.449 0.1 1 339 35 35 LEU H H 8.333 0.02 1 340 35 35 LEU HA H 4.624 0.02 1 341 35 35 LEU HB2 H 1.558 0.02 1 342 35 35 LEU HB3 H 1.558 0.02 1 343 35 35 LEU HG H 1.563 0.02 1 344 35 35 LEU HD1 H 1.151 0.02 2 345 35 35 LEU HD2 H 0.680 0.02 2 346 35 35 LEU C C 177.549 0.3 1 347 35 35 LEU CA C 55.074 0.3 1 348 35 35 LEU CB C 43.120 0.3 1 349 35 35 LEU CG C 26.917 0.3 1 350 35 35 LEU CD1 C 25.323 0.3 1 351 35 35 LEU CD2 C 23.198 0.3 1 352 35 35 LEU N N 123.483 0.1 1 353 36 36 GLY H H 8.560 0.02 1 354 36 36 GLY HA2 H 4.444 0.02 1 355 36 36 GLY HA3 H 3.554 0.02 1 356 36 36 GLY C C 171.224 0.3 1 357 36 36 GLY CA C 43.917 0.3 1 358 36 36 GLY N N 108.730 0.1 1 359 37 37 ILE H H 8.696 0.02 1 360 37 37 ILE HA H 4.690 0.02 1 361 37 37 ILE HB H 2.136 0.02 1 362 37 37 ILE HG12 H 1.824 0.02 1 363 37 37 ILE HG13 H 1.095 0.02 1 364 37 37 ILE HG2 H 0.680 0.02 1 365 37 37 ILE HD1 H 0.550 0.02 1 366 37 37 ILE C C 173.913 0.3 1 367 37 37 ILE CA C 57.464 0.3 1 368 37 37 ILE CB C 35.683 0.3 1 369 37 37 ILE CG1 C 26.386 0.3 1 370 37 37 ILE CG2 C 18.151 0.3 1 371 37 37 ILE CD1 C 8.323 0.3 1 372 37 37 ILE N N 122.115 0.1 1 373 38 38 PHE H H 9.024 0.02 1 374 38 38 PHE HA H 5.345 0.02 1 375 38 38 PHE HB2 H 2.673 0.02 1 376 38 38 PHE HB3 H 2.609 0.02 1 377 38 38 PHE HD1 H 7.032 0.02 1 378 38 38 PHE HD2 H 7.032 0.02 1 379 38 38 PHE HE1 H 7.153 0.02 1 380 38 38 PHE HE2 H 7.153 0.02 1 381 38 38 PHE C C 175.488 0.3 1 382 38 38 PHE CA C 55.339 0.3 1 383 38 38 PHE CB C 43.120 0.3 1 384 38 38 PHE N N 124.522 0.1 1 385 39 39 VAL H H 8.934 0.02 1 386 39 39 VAL HA H 3.813 0.02 1 387 39 39 VAL HB H 2.161 0.02 1 388 39 39 VAL HG1 H 0.605 0.02 2 389 39 39 VAL HG2 H 0.698 0.02 2 390 39 39 VAL C C 175.737 0.3 1 391 39 39 VAL CA C 63.839 0.3 1 392 39 39 VAL CB C 31.698 0.3 1 393 39 39 VAL CG1 C 22.401 0.3 1 394 39 39 VAL CG2 C 21.073 0.3 1 395 39 39 VAL N N 120.420 0.1 1 396 40 40 LYS H H 9.243 0.02 1 397 40 40 LYS HA H 4.344 0.02 1 398 40 40 LYS HB2 H 1.688 0.02 1 399 40 40 LYS HB3 H 1.688 0.02 1 400 40 40 LYS HG2 H 1.316 0.02 1 401 40 40 LYS HG3 H 1.316 0.02 1 402 40 40 LYS HD2 H 1.474 0.02 1 403 40 40 LYS HD3 H 1.474 0.02 1 404 40 40 LYS HE2 H 2.871 0.02 1 405 40 40 LYS HE3 H 2.871 0.02 1 406 40 40 LYS C C 175.381 0.3 1 407 40 40 LYS CA C 57.199 0.3 1 408 40 40 LYS CB C 33.558 0.3 1 409 40 40 LYS CG C 24.526 0.3 1 410 40 40 LYS CD C 29.308 0.3 1 411 40 40 LYS CE C 42.058 0.3 1 412 40 40 LYS N N 133.516 0.1 1 413 41 41 THR H H 7.142 0.02 1 414 41 41 THR HA H 4.443 0.02 1 415 41 41 THR HB H 3.842 0.02 1 416 41 41 THR HG2 H 1.000 0.02 1 417 41 41 THR C C 171.899 0.3 1 418 41 41 THR CA C 60.386 0.3 1 419 41 41 THR CB C 72.605 0.3 1 420 41 41 THR CG2 C 22.401 0.3 1 421 41 41 THR N N 107.093 0.1 1 422 42 42 VAL H H 8.295 0.02 1 423 42 42 VAL HA H 4.365 0.02 1 424 42 42 VAL HB H 1.818 0.02 1 425 42 42 VAL HG1 H 0.718 0.02 2 426 42 42 VAL HG2 H 0.617 0.02 2 427 42 42 VAL C C 175.464 0.3 1 428 42 42 VAL CA C 61.449 0.3 1 429 42 42 VAL CB C 33.292 0.3 1 430 42 42 VAL CG1 C 21.604 0.3 1 431 42 42 VAL CG2 C 21.073 0.3 1 432 42 42 VAL N N 121.662 0.1 1 433 43 43 THR H H 7.926 0.02 1 434 43 43 THR HA H 3.819 0.02 1 435 43 43 THR HB H 3.716 0.02 1 436 43 43 THR HG2 H 1.128 0.02 1 437 43 43 THR C C 175.559 0.3 1 438 43 43 THR CA C 63.574 0.3 1 439 43 43 THR CB C 69.418 0.3 1 440 43 43 THR CG2 C 22.136 0.3 1 441 43 43 THR N N 123.233 0.1 1 442 44 44 GLU H H 9.230 0.02 1 443 44 44 GLU HA H 3.852 0.02 1 444 44 44 GLU HB2 H 1.885 0.02 1 445 44 44 GLU HB3 H 2.076 0.02 1 446 44 44 GLU HG2 H 2.193 0.02 1 447 44 44 GLU HG3 H 2.193 0.02 1 448 44 44 GLU C C 177.134 0.3 1 449 44 44 GLU CA C 58.527 0.3 1 450 44 44 GLU CB C 28.776 0.3 1 451 44 44 GLU CG C 35.417 0.3 1 452 44 44 GLU N N 131.876 0.1 1 453 45 45 GLY H H 8.904 0.02 1 454 45 45 GLY HA2 H 4.175 0.02 1 455 45 45 GLY HA3 H 3.662 0.02 1 456 45 45 GLY C C 174.517 0.3 1 457 45 45 GLY CA C 45.245 0.3 1 458 45 45 GLY N N 115.750 0.1 1 459 46 46 GLY H H 7.510 0.02 1 460 46 46 GLY HA2 H 4.269 0.02 1 461 46 46 GLY HA3 H 3.815 0.02 1 462 46 46 GLY C C 173.842 0.3 1 463 46 46 GLY CA C 44.714 0.3 1 464 46 46 GLY N N 106.582 0.1 1 465 47 47 ALA H H 8.735 0.02 1 466 47 47 ALA HA H 3.832 0.02 1 467 47 47 ALA HB H 1.441 0.02 1 468 47 47 ALA C C 180.854 0.3 1 469 47 47 ALA CA C 55.605 0.3 1 470 47 47 ALA CB C 18.151 0.3 1 471 47 47 ALA N N 120.390 0.1 1 472 48 48 ALA H H 7.630 0.02 1 473 48 48 ALA HA H 4.047 0.02 1 474 48 48 ALA HB H 1.190 0.02 1 475 48 48 ALA C C 180.972 0.3 1 476 48 48 ALA CA C 54.808 0.3 1 477 48 48 ALA CB C 18.151 0.3 1 478 48 48 ALA N N 118.711 0.1 1 479 49 49 GLN H H 9.280 0.02 1 480 49 49 GLN HA H 3.859 0.02 1 481 49 49 GLN HB2 H 1.890 0.02 1 482 49 49 GLN HB3 H 1.890 0.02 1 483 49 49 GLN HG2 H 2.232 0.02 1 484 49 49 GLN HG3 H 2.430 0.02 1 485 49 49 GLN HE21 H 7.478 0.02 1 486 49 49 GLN HE22 H 6.979 0.02 1 487 49 49 GLN C C 177.987 0.3 1 488 49 49 GLN CA C 59.589 0.3 1 489 49 49 GLN CB C 27.980 0.3 1 490 49 49 GLN CG C 34.355 0.3 1 491 49 49 GLN N N 124.878 0.1 1 492 49 49 GLN NE2 N 114.104 0.1 1 493 50 50 ARG H H 8.336 0.02 1 494 50 50 ARG HA H 3.783 0.02 1 495 50 50 ARG HB2 H 1.736 0.02 1 496 50 50 ARG HB3 H 1.736 0.02 1 497 50 50 ARG HG2 H 1.398 0.02 1 498 50 50 ARG HG3 H 1.752 0.02 1 499 50 50 ARG HD2 H 3.096 0.02 1 500 50 50 ARG HD3 H 3.204 0.02 1 501 50 50 ARG C C 178.497 0.3 1 502 50 50 ARG CA C 59.589 0.3 1 503 50 50 ARG CB C 30.105 0.3 1 504 50 50 ARG CG C 27.980 0.3 1 505 50 50 ARG CD C 43.386 0.3 1 506 50 50 ARG N N 117.810 0.1 1 507 51 51 ASP H H 7.403 0.02 1 508 51 51 ASP HA H 4.333 0.02 1 509 51 51 ASP HB2 H 2.707 0.02 1 510 51 51 ASP HB3 H 2.512 0.02 1 511 51 51 ASP C C 177.644 0.3 1 512 51 51 ASP CA C 57.199 0.3 1 513 51 51 ASP CB C 44.183 0.3 1 514 51 51 ASP N N 117.565 0.1 1 515 52 52 GLY H H 7.373 0.02 1 516 52 52 GLY HA2 H 4.001 0.02 1 517 52 52 GLY HA3 H 3.837 0.02 1 518 52 52 GLY C C 174.967 0.3 1 519 52 52 GLY CA C 46.308 0.3 1 520 52 52 GLY N N 103.609 0.1 1 521 53 53 ARG H H 7.764 0.02 1 522 53 53 ARG HA H 4.192 0.02 1 523 53 53 ARG HB2 H 1.994 0.02 1 524 53 53 ARG HB3 H 1.668 0.02 1 525 53 53 ARG HG2 H 1.657 0.02 1 526 53 53 ARG HG3 H 1.657 0.02 1 527 53 53 ARG HD2 H 3.365 0.02 1 528 53 53 ARG HD3 H 3.082 0.02 1 529 53 53 ARG C C 176.424 0.3 1 530 53 53 ARG CA C 59.058 0.3 1 531 53 53 ARG CB C 33.292 0.3 1 532 53 53 ARG CG C 27.714 0.3 1 533 53 53 ARG CD C 44.183 0.3 1 534 53 53 ARG N N 119.193 0.1 1 535 54 54 ILE H H 8.772 0.02 1 536 54 54 ILE HA H 3.852 0.02 1 537 54 54 ILE HG12 H 1.640 0.02 1 538 54 54 ILE HG13 H 0.608 0.02 1 539 54 54 ILE HG2 H 0.626 0.02 1 540 54 54 ILE HD1 H 0.235 0.02 1 541 54 54 ILE C C 174.244 0.3 1 542 54 54 ILE CA C 62.511 0.3 1 543 54 54 ILE CG1 C 29.573 0.3 1 544 54 54 ILE CG2 C 18.417 0.3 1 545 54 54 ILE CD1 C 12.839 0.3 1 546 54 54 ILE N N 120.225 0.1 1 547 55 55 GLN H H 9.061 0.02 1 548 55 55 GLN HA H 4.530 0.02 1 549 55 55 GLN HB2 H 1.997 0.02 1 550 55 55 GLN HB3 H 1.787 0.02 1 551 55 55 GLN HG2 H 2.326 0.02 1 552 55 55 GLN HG3 H 2.254 0.02 1 553 55 55 GLN HE21 H 7.023 0.02 1 554 55 55 GLN HE22 H 6.697 0.02 1 555 55 55 GLN C C 175.228 0.3 1 556 55 55 GLN CA C 52.949 0.3 1 557 55 55 GLN CB C 32.230 0.3 1 558 55 55 GLN CG C 33.292 0.3 1 559 55 55 GLN N N 125.877 0.1 1 560 55 55 GLN NE2 N 110.940 0.1 1 561 56 56 VAL H H 8.200 0.02 1 562 56 56 VAL HA H 3.184 0.02 1 563 56 56 VAL HB H 1.783 0.02 1 564 56 56 VAL HG1 H 0.880 0.02 2 565 56 56 VAL HG2 H 0.890 0.02 2 566 56 56 VAL C C 177.715 0.3 1 567 56 56 VAL CA C 65.433 0.3 1 568 56 56 VAL CB C 31.964 0.3 1 569 56 56 VAL CG1 C 21.339 0.3 1 570 56 56 VAL CG2 C 22.933 0.3 1 571 56 56 VAL N N 119.326 0.1 1 572 57 57 ASN H H 9.087 0.02 1 573 57 57 ASN HA H 4.247 0.02 1 574 57 57 ASN HB2 H 3.080 0.02 1 575 57 57 ASN HB3 H 3.352 0.02 1 576 57 57 ASN HD21 H 7.602 0.02 1 577 57 57 ASN HD22 H 6.706 0.02 1 578 57 57 ASN C C 174.695 0.3 1 579 57 57 ASN CA C 56.136 0.3 1 580 57 57 ASN CB C 37.542 0.3 1 581 57 57 ASN N N 119.673 0.1 1 582 57 57 ASN ND2 N 112.522 0.1 1 583 58 58 ASP H H 7.959 0.02 1 584 58 58 ASP HA H 4.799 0.02 1 585 58 58 ASP HB2 H 2.641 0.02 1 586 58 58 ASP HB3 H 2.535 0.02 1 587 58 58 ASP C C 175.310 0.3 1 588 58 58 ASP CA C 55.605 0.3 1 589 58 58 ASP CB C 40.995 0.3 1 590 58 58 ASP N N 121.829 0.1 1 591 59 59 GLN H H 9.282 0.02 1 592 59 59 GLN HA H 4.282 0.02 1 593 59 59 GLN HB2 H 1.687 0.02 1 594 59 59 GLN HB3 H 1.540 0.02 1 595 59 59 GLN HG2 H 1.365 0.02 1 596 59 59 GLN HG3 H 1.234 0.02 1 597 59 59 GLN HE21 H 7.431 0.02 1 598 59 59 GLN HE22 H 6.589 0.02 1 599 59 59 GLN C C 176.341 0.3 1 600 59 59 GLN CA C 54.277 0.3 1 601 59 59 GLN CB C 29.573 0.3 1 602 59 59 GLN CG C 33.026 0.3 1 603 59 59 GLN N N 121.820 0.1 1 604 59 59 GLN NE2 N 105.403 0.1 1 605 60 60 ILE H H 8.678 0.02 1 606 60 60 ILE HA H 4.048 0.02 1 607 60 60 ILE HB H 1.536 0.02 1 608 60 60 ILE HG12 H 1.217 0.02 1 609 60 60 ILE HG13 H 0.471 0.02 1 610 60 60 ILE HG2 H 0.669 0.02 1 611 60 60 ILE HD1 H 0.419 0.02 1 612 60 60 ILE C C 174.695 0.3 1 613 60 60 ILE CA C 61.183 0.3 1 614 60 60 ILE CB C 36.480 0.3 1 615 60 60 ILE CG1 C 26.386 0.3 1 616 60 60 ILE CG2 C 20.011 0.3 1 617 60 60 ILE CD1 C 13.104 0.3 1 618 60 60 ILE N N 125.883 0.1 1 619 61 61 VAL H H 8.444 0.02 1 620 61 61 VAL HA H 3.646 0.02 1 621 61 61 VAL HB H 1.619 0.02 1 622 61 61 VAL HG1 H 0.703 0.02 2 623 61 61 VAL HG2 H 0.535 0.02 2 624 61 61 VAL C C 176.530 0.3 1 625 61 61 VAL CA C 64.636 0.3 1 626 61 61 VAL CB C 32.495 0.3 1 627 61 61 VAL CG1 C 20.808 0.3 1 628 61 61 VAL CG2 C 21.339 0.3 1 629 61 61 VAL N N 128.999 0.1 1 630 62 62 GLU H H 7.768 0.02 1 631 62 62 GLU HA H 5.050 0.02 1 632 62 62 GLU HB2 H 1.649 0.02 1 633 62 62 GLU HG2 H 1.780 0.02 1 634 62 62 GLU C C 174.422 0.3 1 635 62 62 GLU CA C 55.074 0.3 1 636 62 62 GLU CB C 35.417 0.3 1 637 62 62 GLU CG C 37.277 0.3 1 638 62 62 GLU N N 119.613 0.1 1 639 63 63 VAL H H 8.426 0.02 1 640 63 63 VAL HA H 4.448 0.02 1 641 63 63 VAL HB H 1.569 0.02 1 642 63 63 VAL HG1 H 0.502 0.02 2 643 63 63 VAL HG2 H 0.400 0.02 2 644 63 63 VAL C C 174.256 0.3 1 645 63 63 VAL CA C 60.386 0.3 1 646 63 63 VAL CB C 34.620 0.3 1 647 63 63 VAL CG1 C 22.667 0.3 1 648 63 63 VAL CG2 C 20.542 0.3 1 649 63 63 VAL N N 122.357 0.1 1 650 64 64 ASP H H 9.540 0.02 1 651 64 64 ASP HA H 4.111 0.02 1 652 64 64 ASP HB2 H 2.778 0.02 1 653 64 64 ASP HB3 H 2.485 0.02 1 654 64 64 ASP C C 176.068 0.3 1 655 64 64 ASP CA C 55.870 0.3 1 656 64 64 ASP CB C 39.402 0.3 1 657 64 64 ASP N N 127.264 0.1 1 658 65 65 GLY H H 8.227 0.02 1 659 65 65 GLY HA2 H 3.973 0.02 1 660 65 65 GLY HA3 H 3.494 0.02 1 661 65 65 GLY C C 173.735 0.3 1 662 65 65 GLY CA C 45.245 0.3 1 663 65 65 GLY N N 102.443 0.1 1 664 66 66 ILE H H 8.410 0.02 1 665 66 66 ILE HA H 3.987 0.02 1 666 66 66 ILE HB H 2.117 0.02 1 667 66 66 ILE HG12 H 1.461 0.02 1 668 66 66 ILE HG13 H 0.949 0.02 1 669 66 66 ILE HG2 H 0.952 0.02 1 670 66 66 ILE HD1 H 0.784 0.02 1 671 66 66 ILE C C 175.476 0.3 1 672 66 66 ILE CA C 60.121 0.3 1 673 66 66 ILE CB C 38.073 0.3 1 674 66 66 ILE CG1 C 27.183 0.3 1 675 66 66 ILE CG2 C 17.089 0.3 1 676 66 66 ILE CD1 C 13.370 0.3 1 677 66 66 ILE N N 124.682 0.1 1 678 67 67 SER H H 8.551 0.02 1 679 67 67 SER HA H 4.385 0.02 1 680 67 67 SER HB2 H 3.984 0.02 1 681 67 67 SER HB3 H 3.788 0.02 1 682 67 67 SER C C 175.642 0.3 1 683 67 67 SER CA C 58.792 0.3 1 684 67 67 SER CB C 63.574 0.3 1 685 67 67 SER N N 120.473 0.1 1 686 68 68 LEU H H 8.156 0.02 1 687 68 68 LEU HA H 4.751 0.02 1 688 68 68 LEU HB2 H 1.780 0.02 1 689 68 68 LEU HB3 H 1.464 0.02 1 690 68 68 LEU HG H 1.548 0.02 1 691 68 68 LEU HD1 H 0.811 0.02 2 692 68 68 LEU HD2 H 0.705 0.02 2 693 68 68 LEU C C 177.040 0.3 1 694 68 68 LEU CA C 53.214 0.3 1 695 68 68 LEU CB C 39.933 0.3 1 696 68 68 LEU CG C 27.183 0.3 1 697 68 68 LEU CD1 C 23.464 0.3 1 698 68 68 LEU CD2 C 25.589 0.3 1 699 68 68 LEU N N 125.596 0.1 1 700 69 69 VAL H H 7.927 0.02 1 701 69 69 VAL HA H 3.891 0.02 1 702 69 69 VAL HG1 H 0.964 0.02 2 703 69 69 VAL HG2 H 0.829 0.02 2 704 69 69 VAL C C 176.151 0.3 1 705 69 69 VAL CA C 63.574 0.3 1 706 69 69 VAL CG1 C 21.870 0.3 1 707 69 69 VAL CG2 C 20.808 0.3 1 708 69 69 VAL N N 124.498 0.1 1 709 70 70 GLY H H 8.387 0.02 1 710 70 70 GLY HA2 H 3.953 0.02 1 711 70 70 GLY HA3 H 3.718 0.02 1 712 70 70 GLY C C 174.244 0.3 1 713 70 70 GLY CA C 46.574 0.3 1 714 70 70 GLY N N 117.469 0.1 1 715 71 71 VAL H H 7.201 0.02 1 716 71 71 VAL HA H 4.651 0.02 1 717 71 71 VAL HB H 2.173 0.02 1 718 71 71 VAL HG1 H 0.809 0.02 2 719 71 71 VAL HG2 H 0.529 0.02 2 720 71 71 VAL C C 174.813 0.3 1 721 71 71 VAL CA C 58.261 0.3 1 722 71 71 VAL CB C 34.089 0.3 1 723 71 71 VAL CG1 C 17.620 0.3 1 724 71 71 VAL CG2 C 21.073 0.3 1 725 71 71 VAL N N 111.215 0.1 1 726 72 72 THR H H 7.914 0.02 1 727 72 72 THR HA H 4.359 0.02 1 728 72 72 THR HB H 4.699 0.02 1 729 72 72 THR HG2 H 1.291 0.02 1 730 72 72 THR C C 175.642 0.3 1 731 72 72 THR CA C 60.386 0.3 1 732 72 72 THR CB C 71.011 0.3 1 733 72 72 THR CG2 C 21.870 0.3 1 734 72 72 THR N N 108.272 0.1 1 735 73 73 GLN H H 9.029 0.02 1 736 73 73 GLN HA H 3.782 0.02 1 737 73 73 GLN HB2 H 2.110 0.02 1 738 73 73 GLN HB3 H 2.038 0.02 1 739 73 73 GLN HG2 H 2.364 0.02 1 740 73 73 GLN HG3 H 2.110 0.02 1 741 73 73 GLN HE21 H 7.524 0.02 1 742 73 73 GLN HE22 H 6.788 0.02 1 743 73 73 GLN C C 177.810 0.3 1 744 73 73 GLN CA C 60.121 0.3 1 745 73 73 GLN CB C 28.245 0.3 1 746 73 73 GLN CG C 34.089 0.3 1 747 73 73 GLN N N 121.141 0.1 1 748 73 73 GLN NE2 N 111.204 0.1 1 749 74 74 ASN H H 8.520 0.02 1 750 74 74 ASN HA H 4.374 0.02 1 751 74 74 ASN HB2 H 2.755 0.02 1 752 74 74 ASN HB3 H 2.703 0.02 1 753 74 74 ASN HD21 H 7.641 0.02 1 754 74 74 ASN HD22 H 6.944 0.02 1 755 74 74 ASN C C 177.727 0.3 1 756 74 74 ASN CA C 56.402 0.3 1 757 74 74 ASN CB C 38.339 0.3 1 758 74 74 ASN N N 116.084 0.1 1 759 74 74 ASN ND2 N 112.786 0.1 1 760 75 75 PHE H H 8.046 0.02 1 761 75 75 PHE HA H 4.086 0.02 1 762 75 75 PHE HB2 H 3.142 0.02 1 763 75 75 PHE HB3 H 3.097 0.02 1 764 75 75 PHE HD1 H 7.077 0.02 1 765 75 75 PHE HD2 H 7.077 0.02 1 766 75 75 PHE HE1 H 7.204 0.02 1 767 75 75 PHE HE2 H 7.204 0.02 1 768 75 75 PHE C C 177.466 0.3 1 769 75 75 PHE CA C 61.714 0.3 1 770 75 75 PHE CB C 39.402 0.3 1 771 75 75 PHE N N 123.087 0.1 1 772 76 76 ALA H H 8.028 0.02 1 773 76 76 ALA HA H 3.684 0.02 1 774 76 76 ALA HB H 1.390 0.02 1 775 76 76 ALA C C 178.248 0.3 1 776 76 76 ALA CA C 54.808 0.3 1 777 76 76 ALA CB C 19.745 0.3 1 778 76 76 ALA N N 120.669 0.1 1 779 77 77 ALA H H 8.658 0.02 1 780 77 77 ALA HA H 3.889 0.02 1 781 77 77 ALA HB H 1.465 0.02 1 782 77 77 ALA C C 180.759 0.3 1 783 77 77 ALA CA C 55.074 0.3 1 784 77 77 ALA CB C 17.620 0.3 1 785 77 77 ALA N N 118.592 0.1 1 786 78 78 THR H H 7.691 0.02 1 787 78 78 THR HA H 3.666 0.02 1 788 78 78 THR HB H 4.163 0.02 1 789 78 78 THR HG2 H 1.029 0.02 1 790 78 78 THR C C 175.547 0.3 1 791 78 78 THR CA C 67.027 0.3 1 792 78 78 THR CB C 68.621 0.3 1 793 78 78 THR CG2 C 21.339 0.3 1 794 78 78 THR N N 117.407 0.1 1 795 79 79 VAL H H 7.670 0.02 1 796 79 79 VAL HA H 3.303 0.02 1 797 79 79 VAL HB H 1.857 0.02 1 798 79 79 VAL HG1 H 0.348 0.02 2 799 79 79 VAL HG2 H 0.631 0.02 2 800 79 79 VAL C C 179.717 0.3 1 801 79 79 VAL CA C 66.230 0.3 1 802 79 79 VAL CB C 31.433 0.3 1 803 79 79 VAL CG1 C 22.933 0.3 1 804 79 79 VAL CG2 C 21.339 0.3 1 805 79 79 VAL N N 122.225 0.1 1 806 80 80 LEU H H 8.131 0.02 1 807 80 80 LEU HA H 3.836 0.02 1 808 80 80 LEU HB2 H 1.784 0.02 1 809 80 80 LEU HB3 H 1.374 0.02 1 810 80 80 LEU HG H 1.687 0.02 1 811 80 80 LEU HD1 H 0.748 0.02 2 812 80 80 LEU HD2 H 0.761 0.02 2 813 80 80 LEU CA C 58.261 0.3 1 814 80 80 LEU CB C 40.995 0.3 1 815 80 80 LEU CG C 27.980 0.3 1 816 80 80 LEU CD1 C 25.589 0.3 1 817 80 80 LEU CD2 C 23.729 0.3 1 818 80 80 LEU N N 117.321 0.1 1 819 81 81 ARG H H 8.019 0.02 1 820 81 81 ARG HA H 4.056 0.02 1 821 81 81 ARG HB2 H 1.904 0.02 1 822 81 81 ARG HG2 H 1.663 0.02 1 823 81 81 ARG HD2 H 3.151 0.02 1 824 81 81 ARG C C 177.028 0.3 1 825 81 81 ARG CA C 58.792 0.3 1 826 81 81 ARG CB C 29.839 0.3 1 827 81 81 ARG CG C 27.714 0.3 1 828 81 81 ARG CD C 43.386 0.3 1 829 81 81 ARG N N 121.794 0.1 1 830 82 82 ASN H H 7.355 0.02 1 831 82 82 ASN HA H 4.703 0.02 1 832 82 82 ASN HB2 H 2.909 0.02 1 833 82 82 ASN HB3 H 2.635 0.02 1 834 82 82 ASN HD21 H 7.478 0.02 1 835 82 82 ASN HD22 H 6.777 0.02 1 836 82 82 ASN C C 175.476 0.3 1 837 82 82 ASN CA C 53.214 0.3 1 838 82 82 ASN CB C 38.605 0.3 1 839 82 82 ASN N N 116.250 0.1 1 840 82 82 ASN ND2 N 111.995 0.1 1 841 83 83 THR H H 6.908 0.02 1 842 83 83 THR HA H 4.044 0.02 1 843 83 83 THR HB H 4.308 0.02 1 844 83 83 THR HG2 H 1.294 0.02 1 845 83 83 THR C C 174.860 0.3 1 846 83 83 THR CA C 61.714 0.3 1 847 83 83 THR CB C 71.277 0.3 1 848 83 83 THR CG2 C 22.667 0.3 1 849 83 83 THR N N 110.930 0.1 1 850 84 84 LYS H H 8.741 0.02 1 851 84 84 LYS HA H 4.420 0.02 1 852 84 84 LYS HB2 H 1.887 0.02 1 853 84 84 LYS HB3 H 1.887 0.02 1 854 84 84 LYS HG2 H 1.354 0.02 1 855 84 84 LYS HG3 H 1.424 0.02 1 856 84 84 LYS HD2 H 1.707 0.02 1 857 84 84 LYS HD3 H 1.707 0.02 1 858 84 84 LYS HE2 H 2.941 0.02 1 859 84 84 LYS HE3 H 2.941 0.02 1 860 84 84 LYS C C 175.216 0.3 1 861 84 84 LYS CA C 55.339 0.3 1 862 84 84 LYS CB C 33.026 0.3 1 863 84 84 LYS CG C 24.526 0.3 1 864 84 84 LYS CD C 33.026 0.3 1 865 84 84 LYS CE C 42.323 0.3 1 866 84 84 LYS N N 121.443 0.1 1 867 85 85 GLY H H 8.245 0.02 1 868 85 85 GLY HA2 H 3.735 0.02 1 869 85 85 GLY HA3 H 3.682 0.02 1 870 85 85 GLY C C 172.788 0.3 1 871 85 85 GLY CA C 47.105 0.3 1 872 85 85 GLY N N 107.640 0.1 1 873 86 86 ASN H H 7.600 0.02 1 874 86 86 ASN HA H 5.087 0.02 1 875 86 86 ASN HB2 H 2.532 0.02 1 876 86 86 ASN HB3 H 2.532 0.02 1 877 86 86 ASN HD21 H 7.465 0.02 1 878 86 86 ASN HD22 H 6.838 0.02 1 879 86 86 ASN C C 174.339 0.3 1 880 86 86 ASN CA C 52.949 0.3 1 881 86 86 ASN CB C 39.933 0.3 1 882 86 86 ASN N N 119.714 0.1 1 883 86 86 ASN ND2 N 111.995 0.1 1 884 87 87 VAL H H 9.046 0.02 1 885 87 87 VAL HA H 4.201 0.02 1 886 87 87 VAL HB H 1.645 0.02 1 887 87 87 VAL HG1 H 0.213 0.02 2 888 87 87 VAL HG2 H 0.781 0.02 2 889 87 87 VAL C C 173.984 0.3 1 890 87 87 VAL CA C 61.449 0.3 1 891 87 87 VAL CB C 34.089 0.3 1 892 87 87 VAL CG1 C 22.933 0.3 1 893 87 87 VAL CG2 C 22.136 0.3 1 894 87 87 VAL N N 127.044 0.1 1 895 88 88 ARG H H 8.612 0.02 1 896 88 88 ARG HA H 4.774 0.02 1 897 88 88 ARG HB2 H 1.818 0.02 1 898 88 88 ARG HB3 H 1.655 0.02 1 899 88 88 ARG HG2 H 1.397 0.02 1 900 88 88 ARG HG3 H 1.503 0.02 1 901 88 88 ARG HD2 H 3.081 0.02 1 902 88 88 ARG HD3 H 3.081 0.02 1 903 88 88 ARG C C 175.287 0.3 1 904 88 88 ARG CA C 55.074 0.3 1 905 88 88 ARG CB C 31.167 0.3 1 906 88 88 ARG CG C 27.980 0.3 1 907 88 88 ARG CD C 43.386 0.3 1 908 88 88 ARG N N 126.356 0.1 1 909 89 89 PHE H H 9.359 0.02 1 910 89 89 PHE HA H 5.358 0.02 1 911 89 89 PHE HB2 H 2.938 0.02 1 912 89 89 PHE HB3 H 2.778 0.02 1 913 89 89 PHE HD1 H 7.096 0.02 1 914 89 89 PHE HD2 H 7.096 0.02 1 915 89 89 PHE HE1 H 6.871 0.02 1 916 89 89 PHE HE2 H 6.871 0.02 1 917 89 89 PHE HZ H 6.936 0.02 1 918 89 89 PHE C C 178.070 0.3 1 919 89 89 PHE CA C 56.136 0.3 1 920 89 89 PHE CB C 42.855 0.3 1 921 89 89 PHE N N 122.199 0.1 1 922 90 90 VAL H H 8.319 0.02 1 923 90 90 VAL HA H 4.115 0.02 1 924 90 90 VAL HB H 1.604 0.02 1 925 90 90 VAL HG1 H 0.704 0.02 2 926 90 90 VAL HG2 H 0.627 0.02 2 927 90 90 VAL C C 173.925 0.3 1 928 90 90 VAL CA C 64.371 0.3 1 929 90 90 VAL CB C 33.026 0.3 1 930 90 90 VAL CG1 C 21.073 0.3 1 931 90 90 VAL CG2 C 21.604 0.3 1 932 90 90 VAL N N 121.096 0.1 1 933 91 91 ILE H H 8.682 0.02 1 934 91 91 ILE HA H 4.740 0.02 1 935 91 91 ILE HB H 0.834 0.02 1 936 91 91 ILE HG12 H 1.172 0.02 1 937 91 91 ILE HG13 H 0.840 0.02 1 938 91 91 ILE HG2 H 0.626 0.02 1 939 91 91 ILE HD1 H 0.372 0.02 1 940 91 91 ILE C C 173.557 0.3 1 941 91 91 ILE CA C 56.136 0.3 1 942 91 91 ILE CB C 37.011 0.3 1 943 91 91 ILE CG1 C 27.183 0.3 1 944 91 91 ILE CG2 C 19.214 0.3 1 945 91 91 ILE CD1 C 10.182 0.3 1 946 91 91 ILE N N 130.565 0.1 1 947 92 92 GLY H H 9.136 0.02 1 948 92 92 GLY HA2 H 5.342 0.02 1 949 92 92 GLY HA3 H 3.220 0.02 1 950 92 92 GLY C C 172.172 0.3 1 951 92 92 GLY CA C 44.183 0.3 1 952 92 92 GLY N N 110.579 0.1 1 953 93 93 ARG H H 8.724 0.02 1 954 93 93 ARG HA H 4.849 0.02 1 955 93 93 ARG HB2 H 1.804 0.02 1 956 93 93 ARG HB3 H 1.899 0.02 1 957 93 93 ARG HG2 H 1.645 0.02 1 958 93 93 ARG HG3 H 1.792 0.02 1 959 93 93 ARG HD2 H 2.996 0.02 1 960 93 93 ARG HD3 H 3.191 0.02 1 961 93 93 ARG CA C 55.605 0.3 1 962 93 93 ARG CB C 35.152 0.3 1 963 93 93 ARG CG C 26.386 0.3 1 964 93 93 ARG CD C 43.652 0.3 1 965 93 93 ARG N N 125.106 0.1 1 966 94 94 GLU H H 8.362 0.02 1 967 94 94 GLU HA H 4.312 0.02 1 968 94 94 GLU HB2 H 1.962 0.02 1 969 94 94 GLU HB3 H 1.845 0.02 1 970 94 94 GLU HG2 H 2.184 0.02 1 971 94 94 GLU HG3 H 2.134 0.02 1 972 94 94 GLU CA C 57.996 0.3 1 973 94 94 GLU CB C 31.698 0.3 1 974 94 94 GLU CG C 36.745 0.3 1 975 94 94 GLU N N 132.939 0.1 1 stop_ save_