data_5696 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of the PDZ domain of ZASP ; _BMRB_accession_number 5696 _BMRB_flat_file_name bmr5696.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" 481 "13C chemical shifts" 335 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5697 'ZASP-PDZ domain in complex with Alpha-Actinin-2 EF-hand domains' 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 _Saveframe_category molecular_system _Mol_system_name 'ZASP-PDZ Domain' _Abbreviation_common ZASP-PDZ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ZASP-PDZ Domain' $ZASP-PDZ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Alpha-actinin-2 binding protein' 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 _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 BMRB 10061 entity_1 97.65 90 98.80 100.00 3.24e-52 PDB 1RGW "Solution Structure Of Zasp's Pdz Domain" 100.00 85 100.00 100.00 2.56e-54 PDB 1WJL "Solution Structure Of Pdz Domain Of Mouse Cypher Protein" 97.65 90 98.80 100.00 3.24e-52 DBJ BAA31588 "KIAA0613 protein [Homo sapiens]" 100.00 734 98.82 100.00 2.55e-50 DBJ BAB23128 "unnamed protein product [Mus musculus]" 100.00 138 98.82 100.00 1.58e-53 DBJ BAD32258 "mKIAA0613 protein [Mus musculus]" 100.00 730 98.82 100.00 3.77e-50 DBJ BAE23262 "unnamed protein product [Mus musculus]" 100.00 327 98.82 100.00 1.49e-51 DBJ BAE25016 "unnamed protein product [Mus musculus]" 100.00 723 98.82 100.00 2.73e-50 EMBL CAB46727 "ZASP protein [Homo sapiens]" 100.00 283 98.82 100.00 8.63e-52 EMBL CAB46728 "ZASP protein [Homo sapiens]" 100.00 617 98.82 100.00 4.89e-50 EMBL CAB46729 "ZASP protein [Homo sapiens]" 100.00 470 98.82 100.00 6.18e-48 EMBL CAB46747 "orf [Mus musculus]" 100.00 288 98.82 100.00 7.76e-52 GB AAD42950 "PDZ-LIM protein cypher1c [Mus musculus]" 100.00 723 98.82 100.00 2.76e-50 GB AAD42951 "PDZ-LIM protein cypher2s [Mus musculus]" 100.00 288 98.82 100.00 6.33e-52 GB AAF33847 "oracle 1 protein [Mus musculus]" 100.00 723 98.82 100.00 2.73e-50 GB AAF33848 "oracle 2 protein [Mus musculus]" 100.00 661 98.82 100.00 4.54e-50 GB AAH10929 "LIM domain binding 3 [Homo sapiens]" 100.00 283 98.82 100.00 5.92e-52 REF NP_001030493 "LIM domain-binding protein 3 [Bos taurus]" 100.00 330 98.82 100.00 3.15e-51 REF NP_001034160 "LIM domain-binding protein 3 isoform b [Mus musculus]" 100.00 661 98.82 100.00 4.54e-50 REF NP_001034161 "LIM domain-binding protein 3 isoform c [Mus musculus]" 100.00 679 98.82 100.00 2.26e-50 REF NP_001034162 "LIM domain-binding protein 3 isoform d [Mus musculus]" 100.00 622 98.82 100.00 4.24e-50 REF NP_001034163 "LIM domain-binding protein 3 isoform e [Mus musculus]" 100.00 684 98.82 100.00 2.44e-50 SP O75112 "RecName: Full=LIM domain-binding protein 3; AltName: Full=Protein cypher; AltName: Full=Z-band alternatively spliced PDZ-motif " 100.00 727 98.82 100.00 2.67e-50 SP Q9JKS4 "RecName: Full=LIM domain-binding protein 3; AltName: Full=Protein cypher; AltName: Full=Protein oracle; AltName: Full=Z-band al" 100.00 723 98.82 100.00 2.73e-50 TPG DAA14160 "TPA: LIM domain binding 3 [Bos taurus]" 100.00 330 98.82 100.00 2.96e-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 _Tissue _Fraction $ZASP-PDZ Human 9606 Eukaryota Metazoa Homo sapiens 'Cardiac and Skeletal Muscle' Z-band 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' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ZASP-PDZ . mM 0.5 1.5 '[U-15N; U-13C]' 'sodium phosphate' 20 mM . . . 'sodium azide' 0.2 '% v/v' . . . 'deuterium oxide' 10 '% v/v' . . . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ZASP-PDZ . mM 0.5 1.5 [U-15N] 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_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 800 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _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-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_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 120.1 0.05 1 2 . 1 MET H H 8.50 0.02 1 3 . 1 MET CA C 55.2 0.05 1 4 . 1 MET HA H 4.45 0.02 1 5 . 1 MET CB C 32.7 0.05 1 6 . 1 MET C C 174.8 0.05 1 7 . 2 ALA N N 125.5 0.05 1 8 . 2 ALA H H 8.06 0.02 1 9 . 2 ALA CA C 50.9 0.05 1 10 . 2 ALA HA H 5.19 0.02 1 11 . 2 ALA HB H 1.26 0.02 1 12 . 2 ALA CB C 20.6 0.05 1 13 . 2 ALA C C 176.9 0.05 1 14 . 3 TYR N N 119.2 0.05 1 15 . 3 TYR H H 8.83 0.02 1 16 . 3 TYR CA C 56.2 0.05 1 17 . 3 TYR HA H 4.86 0.02 1 18 . 3 TYR CB C 40.0 0.05 1 19 . 3 TYR HB2 H 2.94 0.02 1 20 . 3 TYR HB3 H 2.94 0.02 1 21 . 3 TYR HD1 H 6.74 0.02 1 22 . 3 TYR HD2 H 6.74 0.02 1 23 . 3 TYR HE1 H 6.29 0.02 1 24 . 3 TYR HE2 H 6.29 0.02 1 25 . 3 TYR CE1 C 118.1 0.05 1 26 . 3 TYR C C 172.2 0.05 1 27 . 4 SER N N 115.5 0.05 1 28 . 4 SER H H 8.50 0.02 1 29 . 4 SER CA C 56.7 0.05 1 30 . 4 SER HA H 5.35 0.02 1 31 . 4 SER CB C 65.5 0.05 1 32 . 4 SER HB2 H 3.60 0.02 1 33 . 4 SER HB3 H 3.60 0.02 1 34 . 4 SER C C 173.5 0.05 1 35 . 5 VAL N N 120.6 0.05 1 36 . 5 VAL H H 8.60 0.02 1 37 . 5 VAL CA C 60.1 0.05 1 38 . 5 VAL HA H 4.45 0.02 1 39 . 5 VAL CB C 36.2 0.05 1 40 . 5 VAL HB H 1.76 0.02 1 41 . 5 VAL HG1 H 0.84 0.02 2 42 . 5 VAL HG2 H 0.83 0.02 2 43 . 5 VAL CG1 C 21.1 0.05 1 44 . 5 VAL CG2 C 21.0 0.05 1 45 . 5 VAL C C 174.2 0.05 1 46 . 6 THR N N 121.9 0.05 1 47 . 6 THR H H 8.57 0.02 1 48 . 6 THR CA C 61.1 0.05 1 49 . 6 THR HA H 5.04 0.02 1 50 . 6 THR CB C 70.3 0.05 1 51 . 6 THR HB H 3.79 0.02 1 52 . 6 THR HG2 H 0.87 0.02 1 53 . 6 THR CG2 C 21.3 0.05 1 54 . 6 THR C C 173.8 0.05 1 55 . 7 LEU N N 128.5 0.05 1 56 . 7 LEU H H 9.23 0.02 1 57 . 7 LEU CA C 52.9 0.05 1 58 . 7 LEU HA H 4.65 0.02 1 59 . 7 LEU CB C 43.1 0.05 1 60 . 7 LEU HB2 H 1.43 0.02 1 61 . 7 LEU HB3 H 1.43 0.02 1 62 . 7 LEU HG H 1.29 0.02 1 63 . 7 LEU HD1 H 0.80 0.02 2 64 . 7 LEU HD2 H 0.73 0.02 2 65 . 7 LEU C C 175.7 0.05 1 66 . 8 THR N N 119.0 0.05 1 67 . 8 THR H H 8.75 0.02 1 68 . 8 THR CA C 62.0 0.05 1 69 . 8 THR HA H 4.48 0.02 1 70 . 8 THR CB C 69.3 0.05 1 71 . 8 THR HB H 4.10 0.02 1 72 . 8 THR HG2 H 1.34 0.02 1 73 . 8 THR CG2 C 21.7 0.05 1 74 . 8 THR C C 175.5 0.05 1 75 . 9 GLY N N 113.8 0.05 1 76 . 9 GLY H H 8.54 0.02 1 77 . 9 GLY CA C 45.1 0.05 1 78 . 9 GLY HA2 H 3.82 0.02 2 79 . 9 GLY HA3 H 3.58 0.02 2 80 . 10 PRO CD C 49.8 0.05 1 81 . 10 PRO CA C 61.9 0.05 1 82 . 10 PRO HA H 4.34 0.02 1 83 . 10 PRO CB C 34.6 0.05 1 84 . 10 PRO HB2 H 2.23 0.02 2 85 . 10 PRO HB3 H 2.12 0.02 2 86 . 10 PRO CG C 24.3 0.05 1 87 . 10 PRO HG2 H 1.84 0.02 2 88 . 10 PRO HG3 H 1.71 0.02 2 89 . 10 PRO HD2 H 3.47 0.02 2 90 . 10 PRO HD3 H 3.43 0.02 2 91 . 10 PRO C C 176.4 0.05 1 92 . 11 GLY N N 107.3 0.05 1 93 . 11 GLY H H 7.88 0.02 1 94 . 11 GLY CA C 42.4 0.05 1 95 . 11 GLY HA2 H 2.32 0.02 2 96 . 11 GLY HA3 H 2.27 0.02 2 97 . 12 PRO CA C 64.3 0.05 1 98 . 12 PRO CB C 37.3 0.05 1 99 . 12 PRO C C 178.2 0.05 1 100 . 13 TRP N N 119.4 0.05 1 101 . 13 TRP H H 8.09 0.02 1 102 . 13 TRP CA C 58.4 0.05 1 103 . 13 TRP HA H 4.20 0.02 1 104 . 13 TRP CB C 32.5 0.05 1 105 . 13 TRP HB2 H 1.97 0.02 2 106 . 13 TRP HB3 H 1.65 0.02 2 107 . 13 TRP NE1 N 129.0 0.05 1 108 . 13 TRP HD1 H 7.02 0.02 1 109 . 13 TRP HE3 H 7.24 0.02 1 110 . 13 TRP HE1 H 10.01 0.02 1 111 . 13 TRP HZ3 H 6.51 0.02 1 112 . 13 TRP HZ2 H 7.25 0.02 1 113 . 13 TRP HH2 H 6.71 0.02 1 114 . 13 TRP C C 176.5 0.05 1 115 . 14 GLY N N 102.7 0.05 1 116 . 14 GLY H H 8.23 0.02 1 117 . 14 GLY CA C 45.3 0.05 1 118 . 14 GLY HA2 H 3.71 0.02 1 119 . 14 GLY HA3 H 3.71 0.02 1 120 . 14 GLY C C 173.2 0.05 1 121 . 15 PHE N N 112.3 0.05 1 122 . 15 PHE H H 6.96 0.02 1 123 . 15 PHE CA C 54.5 0.05 1 124 . 15 PHE HA H 5.71 0.02 1 125 . 15 PHE CB C 42.1 0.05 1 126 . 15 PHE HB2 H 3.15 0.02 2 127 . 15 PHE HB3 H 2.60 0.02 2 128 . 15 PHE HD1 H 6.82 0.02 1 129 . 15 PHE HD2 H 6.82 0.02 1 130 . 15 PHE C C 173.1 0.05 1 131 . 16 ARG N N 120.0 0.05 1 132 . 16 ARG H H 8.32 0.02 1 133 . 16 ARG CA C 53.8 0.05 1 134 . 16 ARG HA H 4.69 0.02 1 135 . 16 ARG CB C 33.8 0.05 1 136 . 16 ARG HB2 H 1.86 0.02 2 137 . 16 ARG HB3 H 1.60 0.02 2 138 . 16 ARG CG C 27.0 0.05 1 139 . 16 ARG HG2 H 1.57 0.02 1 140 . 16 ARG HG3 H 1.57 0.02 1 141 . 16 ARG CD C 43.0 0.05 1 142 . 16 ARG HD2 H 3.15 0.02 2 143 . 16 ARG HD3 H 3.09 0.02 2 144 . 16 ARG HE H 6.80 0.02 1 145 . 16 ARG C C 175.2 0.05 1 146 . 17 LEU N N 121.5 0.05 1 147 . 17 LEU H H 8.79 0.02 1 148 . 17 LEU CA C 53.0 0.05 1 149 . 17 LEU HA H 5.40 0.02 1 150 . 17 LEU CB C 45.5 0.05 1 151 . 17 LEU HB2 H 1.60 0.02 2 152 . 17 LEU HB3 H 1.32 0.02 2 153 . 17 LEU CG C 26.4 0.05 1 154 . 17 LEU HG H 1.66 0.02 1 155 . 17 LEU HD1 H 0.76 0.02 1 156 . 17 LEU HD2 H 0.76 0.02 1 157 . 17 LEU CD1 C 24.4 0.05 1 158 . 17 LEU CD2 C 25.6 0.05 1 159 . 17 LEU C C 176.6 0.05 1 160 . 18 GLN N N 119.5 0.05 1 161 . 18 GLN H H 9.02 0.02 1 162 . 18 GLN CA C 54.1 0.05 1 163 . 18 GLN HA H 4.60 0.02 1 164 . 18 GLN CB C 32.4 0.05 1 165 . 18 GLN HB2 H 1.82 0.02 1 166 . 18 GLN HB3 H 1.82 0.02 1 167 . 18 GLN CG C 33.1 0.05 1 168 . 18 GLN HG2 H 2.15 0.02 1 169 . 18 GLN HG3 H 2.15 0.02 1 170 . 18 GLN NE2 N 111.7 0.05 1 171 . 18 GLN HE21 H 6.74 0.02 2 172 . 18 GLN HE22 H 7.16 0.02 2 173 . 18 GLN C C 173.9 0.05 1 174 . 19 GLY N N 108.2 0.05 1 175 . 19 GLY H H 8.41 0.02 1 176 . 19 GLY CA C 44.5 0.05 1 177 . 19 GLY HA2 H 4.59 0.02 2 178 . 19 GLY HA3 H 3.31 0.02 2 179 . 19 GLY C C 172.5 0.05 1 180 . 20 GLY N N 104.4 0.05 1 181 . 20 GLY H H 7.61 0.02 1 182 . 20 GLY CA C 43.2 0.05 1 183 . 20 GLY HA2 H 4.87 0.02 2 184 . 20 GLY HA3 H 4.05 0.02 2 185 . 20 GLY C C 176.4 0.05 1 186 . 21 LYS N N 122.8 0.05 1 187 . 21 LYS H H 8.76 0.02 1 188 . 21 LYS CA C 59.7 0.05 1 189 . 21 LYS HA H 4.17 0.02 1 190 . 21 LYS CB C 32.6 0.05 1 191 . 21 LYS HB2 H 1.45 0.02 2 192 . 21 LYS HB3 H 1.38 0.02 2 193 . 21 LYS CG C 24.0 0.05 1 194 . 21 LYS HG2 H 1.27 0.02 1 195 . 21 LYS HG3 H 1.27 0.02 1 196 . 21 LYS CD C 29.2 0.05 1 197 . 21 LYS HD2 H 1.73 0.02 2 198 . 21 LYS HD3 H 1.50 0.02 2 199 . 21 LYS CE C 41.9 0.05 1 200 . 21 LYS HE2 H 2.89 0.02 1 201 . 21 LYS HE3 H 2.89 0.02 1 202 . 21 LYS C C 178.7 0.05 1 203 . 22 ASP N N 114.2 0.05 1 204 . 22 ASP H H 10.77 0.02 1 205 . 22 ASP CA C 54.0 0.05 1 206 . 22 ASP HA H 4.24 0.02 1 207 . 22 ASP CB C 36.4 0.05 1 208 . 22 ASP HB2 H 2.64 0.02 2 209 . 22 ASP HB3 H 2.43 0.02 2 210 . 22 ASP C C 176.1 0.05 1 211 . 23 PHE N N 118.1 0.05 1 212 . 23 PHE H H 7.82 0.02 1 213 . 23 PHE CA C 57.5 0.05 1 214 . 23 PHE HA H 4.50 0.02 1 215 . 23 PHE CB C 40.4 0.05 1 216 . 23 PHE HB2 H 3.37 0.02 2 217 . 23 PHE HB3 H 2.62 0.02 2 218 . 23 PHE HD1 H 7.09 0.02 1 219 . 23 PHE HD2 H 7.09 0.02 1 220 . 23 PHE HE1 H 6.78 0.02 1 221 . 23 PHE HE2 H 6.78 0.02 1 222 . 23 PHE HZ H 6.87 0.02 1 223 . 23 PHE C C 174.7 0.05 1 224 . 24 ASN N N 116.3 0.05 1 225 . 24 ASN H H 8.02 0.02 1 226 . 24 ASN CA C 54.0 0.05 1 227 . 24 ASN HA H 4.39 0.02 1 228 . 24 ASN CB C 37.3 0.05 1 229 . 24 ASN HB2 H 3.06 0.02 2 230 . 24 ASN HB3 H 2.71 0.02 2 231 . 24 ASN ND2 N 112.6 0.05 1 232 . 24 ASN HD21 H 6.75 0.02 2 233 . 24 ASN HD22 H 7.49 0.02 2 234 . 24 ASN C C 173.6 0.05 1 235 . 25 MET N N 114.6 0.05 1 236 . 25 MET H H 7.33 0.02 1 237 . 25 MET CA C 52.9 0.05 1 238 . 25 MET HA H 5.00 0.02 1 239 . 25 MET CB C 36.6 0.05 1 240 . 25 MET HB2 H 2.09 0.02 2 241 . 25 MET HB3 H 1.75 0.02 2 242 . 25 MET CG C 31.1 0.05 1 243 . 25 MET HG2 H 2.63 0.02 1 244 . 25 MET HG3 H 2.63 0.02 1 245 . 26 PRO CD C 50.5 0.05 1 246 . 26 PRO CA C 62.0 0.05 1 247 . 26 PRO HA H 4.36 0.02 1 248 . 26 PRO CB C 32.1 0.05 1 249 . 26 PRO HB2 H 2.23 0.02 2 250 . 26 PRO HB3 H 1.69 0.02 2 251 . 26 PRO CG C 26.9 0.05 1 252 . 26 PRO HG2 H 1.93 0.02 2 253 . 26 PRO HG3 H 1.88 0.02 2 254 . 26 PRO HD2 H 3.72 0.02 2 255 . 26 PRO HD3 H 3.62 0.02 2 256 . 26 PRO C C 175.5 0.05 1 257 . 27 LEU N N 124.5 0.05 1 258 . 27 LEU H H 8.37 0.02 1 259 . 27 LEU CA C 54.8 0.05 1 260 . 27 LEU HA H 4.89 0.02 1 261 . 27 LEU CB C 42.5 0.05 1 262 . 27 LEU HB2 H 1.76 0.02 2 263 . 27 LEU HB3 H 1.56 0.02 2 264 . 27 LEU CG C 27.4 0.05 1 265 . 27 LEU HG H 1.46 0.02 1 266 . 27 LEU HD1 H 0.77 0.02 2 267 . 27 LEU HD2 H 0.76 0.02 2 268 . 27 LEU CD1 C 25.5 0.05 1 269 . 27 LEU CD2 C 25.5 0.05 1 270 . 27 LEU C C 177.0 0.05 1 271 . 28 THR N N 118.2 0.05 1 272 . 28 THR H H 9.08 0.02 1 273 . 28 THR CA C 59.4 0.05 1 274 . 28 THR HA H 5.26 0.02 1 275 . 28 THR CB C 73.2 0.05 1 276 . 28 THR HB H 3.68 0.02 1 277 . 28 THR HG2 H 0.97 0.02 1 278 . 28 THR CG2 C 21.2 0.05 1 279 . 28 THR C C 174.1 0.05 1 280 . 29 ILE N N 119.8 0.05 1 281 . 29 ILE H H 8.29 0.02 1 282 . 29 ILE CA C 59.6 0.05 1 283 . 29 ILE HA H 4.33 0.02 1 284 . 29 ILE CB C 36.0 0.05 1 285 . 29 ILE HB H 2.12 0.02 1 286 . 29 ILE HG2 H 0.76 0.02 1 287 . 29 ILE CG2 C 17.9 0.05 1 288 . 29 ILE CG1 C 26.1 0.05 1 289 . 29 ILE HG12 H 1.13 0.02 2 290 . 29 ILE HG13 H 1.02 0.02 2 291 . 29 ILE HD1 H 0.24 0.02 1 292 . 29 ILE CD1 C 11.3 0.05 1 293 . 29 ILE C C 176.5 0.05 1 294 . 30 SER N N 126.4 0.05 1 295 . 30 SER H H 9.19 0.02 1 296 . 30 SER CA C 58.1 0.05 1 297 . 30 SER HA H 4.50 0.02 1 298 . 30 SER CB C 64.3 0.05 1 299 . 30 SER HB2 H 3.79 0.02 2 300 . 30 SER HB3 H 3.37 0.02 2 301 . 30 SER C C 174.6 0.05 1 302 . 31 ARG N N 119.5 0.05 1 303 . 31 ARG H H 7.27 0.02 1 304 . 31 ARG CA C 55.7 0.05 1 305 . 31 ARG HA H 4.38 0.02 1 306 . 31 ARG CB C 33.5 0.05 1 307 . 31 ARG HB2 H 1.70 0.02 1 308 . 31 ARG HB3 H 1.70 0.02 1 309 . 31 ARG CG C 26.8 0.05 1 310 . 31 ARG HG2 H 1.49 0.02 1 311 . 31 ARG HG3 H 1.49 0.02 1 312 . 31 ARG CD C 43.1 0.05 1 313 . 31 ARG HD2 H 3.11 0.02 1 314 . 31 ARG HD3 H 3.11 0.02 1 315 . 31 ARG C C 174.2 0.05 1 316 . 32 ILE N N 124.7 0.05 1 317 . 32 ILE H H 8.67 0.02 1 318 . 32 ILE CA C 59.2 0.05 1 319 . 32 ILE HA H 4.67 0.02 1 320 . 32 ILE CB C 40.0 0.05 1 321 . 32 ILE HB H 1.65 0.02 1 322 . 32 ILE HG2 H 0.69 0.02 1 323 . 32 ILE CG2 C 17.0 0.05 1 324 . 32 ILE CG1 C 28.0 0.05 1 325 . 32 ILE HG12 H 1.40 0.02 2 326 . 32 ILE HG13 H 0.77 0.02 2 327 . 32 ILE HD1 H 0.58 0.02 1 328 . 32 ILE CD1 C 13.7 0.05 1 329 . 32 ILE C C 176.1 0.05 1 330 . 33 THR N N 128.0 0.05 1 331 . 33 THR H H 9.26 0.02 1 332 . 33 THR CA C 61.0 0.05 1 333 . 33 THR HA H 4.40 0.02 1 334 . 33 THR CB C 69.8 0.05 1 335 . 33 THR HB H 3.93 0.02 1 336 . 33 THR HG2 H 1.30 0.02 1 337 . 33 THR CG2 C 21.0 0.05 1 338 . 34 PRO CD C 51.6 0.05 1 339 . 34 PRO CA C 63.8 0.05 1 340 . 34 PRO HA H 4.31 0.02 1 341 . 34 PRO CB C 31.6 0.05 1 342 . 34 PRO HB2 H 2.31 0.02 2 343 . 34 PRO HB3 H 1.87 0.02 2 344 . 34 PRO CG C 27.6 0.05 1 345 . 34 PRO HG2 H 2.11 0.02 2 346 . 34 PRO HG3 H 2.00 0.02 2 347 . 34 PRO HD2 H 4.19 0.02 2 348 . 34 PRO HD3 H 3.74 0.02 2 349 . 34 PRO C C 177.5 0.05 1 350 . 35 GLY N N 111.4 0.05 1 351 . 35 GLY H H 8.85 0.02 1 352 . 35 GLY CA C 45.4 0.05 1 353 . 35 GLY HA2 H 4.08 0.02 2 354 . 35 GLY HA3 H 3.72 0.02 2 355 . 35 GLY C C 173.4 0.05 1 356 . 36 SER N N 114.4 0.05 1 357 . 36 SER H H 7.40 0.02 1 358 . 36 SER CA C 57.4 0.05 1 359 . 36 SER HA H 4.44 0.02 1 360 . 36 SER CB C 66.8 0.05 1 361 . 36 SER HB2 H 3.78 0.02 1 362 . 36 SER HB3 H 3.78 0.02 1 363 . 36 SER C C 175.2 0.05 1 364 . 37 LYS N N 120.5 0.05 1 365 . 37 LYS H H 9.06 0.02 1 366 . 37 LYS CA C 60.0 0.05 1 367 . 37 LYS HA H 4.12 0.02 1 368 . 37 LYS CB C 32.5 0.05 1 369 . 37 LYS HB2 H 2.15 0.02 2 370 . 37 LYS HB3 H 2.07 0.02 2 371 . 37 LYS CG C 26.5 0.05 1 372 . 37 LYS HG2 H 1.59 0.02 1 373 . 37 LYS HG3 H 1.59 0.02 1 374 . 37 LYS CD C 29.1 0.05 1 375 . 37 LYS HD2 H 2.00 0.02 1 376 . 37 LYS HD3 H 2.00 0.02 1 377 . 37 LYS CE C 42.4 0.05 1 378 . 37 LYS HE2 H 3.07 0.02 2 379 . 37 LYS HE3 H 3.00 0.02 2 380 . 37 LYS C C 180.1 0.05 1 381 . 38 ALA N N 119.8 0.05 1 382 . 38 ALA H H 8.45 0.02 1 383 . 38 ALA CA C 54.8 0.05 1 384 . 38 ALA HA H 3.98 0.02 1 385 . 38 ALA HB H 1.49 0.02 1 386 . 38 ALA CB C 19.2 0.05 1 387 . 38 ALA C C 179.3 0.05 1 388 . 39 ALA N N 121.2 0.05 1 389 . 39 ALA H H 7.64 0.02 1 390 . 39 ALA CA C 54.0 0.05 1 391 . 39 ALA HA H 4.14 0.02 1 392 . 39 ALA HB H 1.59 0.02 1 393 . 39 ALA CB C 18.1 0.05 1 394 . 39 ALA C C 179.3 0.05 1 395 . 40 GLN N N 117.3 0.05 1 396 . 40 GLN H H 7.64 0.02 1 397 . 40 GLN CA C 55.9 0.05 1 398 . 40 GLN HA H 4.34 0.02 1 399 . 40 GLN CB C 28.5 0.05 1 400 . 40 GLN HB2 H 2.29 0.02 2 401 . 40 GLN HB3 H 2.05 0.02 2 402 . 40 GLN CG C 33.8 0.05 1 403 . 40 GLN HG2 H 2.45 0.02 2 404 . 40 GLN HG3 H 2.38 0.02 2 405 . 40 GLN NE2 N 111.4 0.05 1 406 . 40 GLN HE21 H 6.78 0.02 2 407 . 40 GLN HE22 H 7.10 0.02 2 408 . 40 GLN C C 175.9 0.05 1 409 . 41 SER N N 115.6 0.05 1 410 . 41 SER H H 7.55 0.02 1 411 . 41 SER CA C 58.1 0.05 1 412 . 41 SER HA H 4.69 0.02 1 413 . 41 SER CB C 65.9 0.05 1 414 . 41 SER HB2 H 3.94 0.02 1 415 . 41 SER HB3 H 3.94 0.02 1 416 . 41 SER C C 172.8 0.05 1 417 . 42 GLN N N 114.1 0.05 1 418 . 42 GLN H H 8.16 0.02 1 419 . 42 GLN CA C 56.0 0.05 1 420 . 42 GLN HA H 4.03 0.02 1 421 . 42 GLN CB C 27.9 0.05 1 422 . 42 GLN HB2 H 1.96 0.02 2 423 . 42 GLN HB3 H 1.89 0.02 2 424 . 42 GLN CG C 34.2 0.05 1 425 . 42 GLN HG2 H 2.20 0.02 2 426 . 42 GLN HG3 H 2.15 0.02 2 427 . 42 GLN NE2 N 112.3 0.05 1 428 . 42 GLN HE21 H 6.75 0.02 2 429 . 42 GLN HE22 H 7.33 0.02 2 430 . 42 GLN C C 175.1 0.05 1 431 . 43 LEU N N 119.8 0.05 1 432 . 43 LEU H H 7.74 0.02 1 433 . 43 LEU CA C 56.1 0.05 1 434 . 43 LEU HA H 4.28 0.02 1 435 . 43 LEU CB C 43.1 0.05 1 436 . 43 LEU HB2 H 1.39 0.02 2 437 . 43 LEU HB3 H 1.03 0.02 2 438 . 43 LEU CG C 27.2 0.05 1 439 . 43 LEU HG H 1.68 0.02 1 440 . 43 LEU HD1 H 0.50 0.02 2 441 . 43 LEU HD2 H 0.48 0.02 2 442 . 43 LEU CD1 C 25.0 0.05 1 443 . 43 LEU CD2 C 25.0 0.05 1 444 . 43 LEU C C 175.9 0.05 1 445 . 44 SER N N 113.4 0.05 1 446 . 44 SER H H 7.10 0.02 1 447 . 44 SER CA C 56.4 0.05 1 448 . 44 SER HA H 4.64 0.02 1 449 . 44 SER CB C 64.9 0.05 1 450 . 44 SER HB2 H 3.58 0.02 1 451 . 44 SER HB3 H 3.58 0.02 1 452 . 44 SER C C 173.3 0.05 1 453 . 45 GLN N N 124.7 0.05 1 454 . 45 GLN H H 8.67 0.02 1 455 . 45 GLN CA C 57.8 0.05 1 456 . 45 GLN HA H 3.58 0.02 1 457 . 45 GLN CB C 27.9 0.05 1 458 . 45 GLN HB2 H 1.89 0.02 1 459 . 45 GLN HB3 H 1.89 0.02 1 460 . 45 GLN CG C 33.8 0.05 1 461 . 45 GLN HG2 H 2.21 0.02 2 462 . 45 GLN HG3 H 2.15 0.02 2 463 . 45 GLN NE2 N 111.4 0.05 1 464 . 45 GLN HE21 H 6.86 0.02 2 465 . 45 GLN HE22 H 7.40 0.02 2 466 . 45 GLN C C 176.3 0.05 1 467 . 46 GLY N N 115.3 0.05 1 468 . 46 GLY H H 9.30 0.02 1 469 . 46 GLY CA C 44.3 0.05 1 470 . 46 GLY HA2 H 4.38 0.02 2 471 . 46 GLY HA3 H 3.52 0.02 2 472 . 46 GLY C C 173.9 0.05 1 473 . 47 ASP N N 121.5 0.02 1 474 . 47 ASP H H 7.53 0.02 1 475 . 47 ASP CA C 55.4 0.05 1 476 . 47 ASP HA H 4.60 0.02 1 477 . 47 ASP CB C 40.4 0.05 1 478 . 47 ASP HB2 H 2.64 0.02 2 479 . 47 ASP HB3 H 2.45 0.02 2 480 . 47 ASP C C 174.8 0.05 1 481 . 48 LEU N N 121.3 0.05 1 482 . 48 LEU H H 8.38 0.02 1 483 . 48 LEU CA C 54.6 0.05 1 484 . 48 LEU HA H 4.56 0.02 1 485 . 48 LEU CB C 42.5 0.05 1 486 . 48 LEU HB2 H 1.56 0.02 2 487 . 48 LEU HB3 H 1.51 0.02 2 488 . 48 LEU CG C 28.0 0.05 1 489 . 48 LEU HG H 1.55 0.02 1 490 . 48 LEU HD1 H 0.82 0.02 2 491 . 48 LEU HD2 H 0.81 0.02 2 492 . 48 LEU CD1 C 24.9 0.05 1 493 . 48 LEU CD2 C 24.6 0.05 1 494 . 48 LEU C C 176.6 0.05 1 495 . 49 VAL N N 123.1 0.05 1 496 . 49 VAL H H 8.38 0.02 1 497 . 49 VAL CA C 61.5 0.05 1 498 . 49 VAL HA H 4.07 0.02 1 499 . 49 VAL CB C 30.6 0.05 1 500 . 49 VAL HB H 1.80 0.02 1 501 . 49 VAL HG1 H 0.60 0.02 2 502 . 49 VAL HG2 H 0.59 0.02 2 503 . 49 VAL CG1 C 22.4 0.05 1 504 . 49 VAL CG2 C 20.9 0.05 1 505 . 49 VAL C C 175.4 0.05 1 506 . 50 VAL N N 126.8 0.05 1 507 . 50 VAL H H 8.72 0.02 1 508 . 50 VAL CA C 62.8 0.05 1 509 . 50 VAL HA H 4.06 0.02 1 510 . 50 VAL CB C 32.3 0.05 1 511 . 50 VAL HB H 1.89 0.02 1 512 . 50 VAL HG1 H 0.75 0.02 2 513 . 50 VAL HG2 H 0.63 0.02 2 514 . 50 VAL CG1 C 21.1 0.05 1 515 . 50 VAL CG2 C 20.1 0.05 1 516 . 50 VAL C C 176.5 0.05 1 517 . 51 ALA N N 121.5 0.05 1 518 . 51 ALA H H 7.90 0.02 1 519 . 51 ALA CA C 52.2 0.05 1 520 . 51 ALA HA H 5.12 0.02 1 521 . 51 ALA HB H 1.02 0.02 1 522 . 51 ALA CB C 21.4 0.05 1 523 . 51 ALA C C 175.3 0.05 1 524 . 52 ILE N N 119.1 0.05 1 525 . 52 ILE H H 8.19 0.02 1 526 . 52 ILE CA C 60.0 0.05 1 527 . 52 ILE HA H 4.26 0.02 1 528 . 52 ILE CB C 41.2 0.05 1 529 . 52 ILE HB H 1.23 0.02 1 530 . 52 ILE HG2 H 0.65 0.02 1 531 . 52 ILE CG2 C 18.0 0.05 1 532 . 52 ILE CG1 C 26.6 0.05 1 533 . 52 ILE HG12 H 0.54 0.02 1 534 . 52 ILE HG13 H 0.54 0.02 1 535 . 52 ILE HD1 H 0.65 0.02 1 536 . 52 ILE CD1 C 14.0 0.05 1 537 . 52 ILE C C 175.2 0.05 1 538 . 53 ASP N N 129.7 0.05 1 539 . 53 ASP H H 9.71 0.02 1 540 . 53 ASP CA C 55.4 0.05 1 541 . 53 ASP HA H 4.21 0.02 1 542 . 53 ASP CB C 39.7 0.05 1 543 . 53 ASP HB2 H 2.94 0.02 2 544 . 53 ASP HB3 H 2.38 0.02 2 545 . 53 ASP C C 176.2 0.05 1 546 . 54 GLY N N 101.8 0.05 1 547 . 54 GLY H H 8.34 0.02 1 548 . 54 GLY CA C 44.8 0.05 1 549 . 54 GLY HA2 H 3.98 0.02 2 550 . 54 GLY HA3 H 3.41 0.02 2 551 . 54 GLY C C 173.9 0.05 1 552 . 55 VAL N N 123.7 0.05 1 553 . 55 VAL H H 7.89 0.02 1 554 . 55 VAL CA C 61.6 0.05 1 555 . 55 VAL HA H 4.03 0.02 1 556 . 55 VAL CB C 32.1 0.05 1 557 . 55 VAL HB H 1.97 0.02 1 558 . 55 VAL HG1 H 0.87 0.02 2 559 . 55 VAL HG2 H 0.85 0.02 2 560 . 55 VAL CG1 C 21.1 0.05 1 561 . 55 VAL CG2 C 21.1 0.05 1 562 . 55 VAL C C 175.2 0.05 1 563 . 56 ASN N N 126.9 0.05 1 564 . 56 ASN H H 8.66 0.02 1 565 . 56 ASN CA C 53.8 0.05 1 566 . 56 ASN HA H 4.94 0.02 1 567 . 56 ASN CB C 38.5 0.05 1 568 . 56 ASN HB2 H 2.92 0.02 2 569 . 56 ASN HB3 H 2.81 0.02 2 570 . 56 ASN ND2 N 112.2 0.05 1 571 . 56 ASN HD21 H 6.79 0.02 2 572 . 56 ASN HD22 H 7.62 0.02 2 573 . 56 ASN C C 177.3 0.05 1 574 . 57 THR N N 113.0 0.05 1 575 . 57 THR H H 8.12 0.02 1 576 . 57 THR CA C 61.5 0.05 1 577 . 57 THR HA H 4.22 0.02 1 578 . 57 THR CB C 69.3 0.05 1 579 . 57 THR HB H 4.53 0.02 1 580 . 57 THR HG2 H 1.03 0.02 1 581 . 57 THR HG1 H 5.38 0.02 1 582 . 57 THR CG2 C 21.9 0.05 1 583 . 57 THR C C 176.9 0.05 1 584 . 58 ASP N N 123.5 0.05 1 585 . 58 ASP H H 8.70 0.02 1 586 . 58 ASP CA C 57.0 0.05 1 587 . 58 ASP HA H 4.31 0.02 1 588 . 58 ASP CB C 39.6 0.05 1 589 . 58 ASP HB2 H 2.73 0.02 1 590 . 58 ASP HB3 H 2.73 0.02 1 591 . 58 ASP C C 177.1 0.05 1 592 . 59 THR N N 106.4 0.05 1 593 . 59 THR H H 7.59 0.02 1 594 . 59 THR CA C 60.8 0.05 1 595 . 59 THR HA H 4.33 0.02 1 596 . 59 THR CB C 69.0 0.05 1 597 . 59 THR HB H 4.30 0.02 1 598 . 59 THR HG2 H 1.14 0.02 1 599 . 59 THR CG2 C 21.2 0.05 1 600 . 59 THR C C 174.7 0.05 1 601 . 60 MET N N 121.9 0.05 1 602 . 60 MET H H 7.79 0.02 1 603 . 60 MET CA C 56.3 0.05 1 604 . 60 MET HA H 4.68 0.02 1 605 . 60 MET CB C 34.0 0.05 1 606 . 60 MET HB2 H 2.07 0.02 1 607 . 60 MET HB3 H 2.07 0.02 1 608 . 60 MET CG C 33.4 0.05 1 609 . 60 MET HG2 H 2.54 0.02 1 610 . 60 MET HG3 H 2.54 0.02 1 611 . 60 MET C C 177.8 0.05 1 612 . 61 THR N N 113.6 0.05 1 613 . 61 THR H H 8.62 0.02 1 614 . 61 THR CA C 61.1 0.05 1 615 . 61 THR HA H 4.46 0.02 1 616 . 61 THR CB C 71.0 0.05 1 617 . 61 THR HB H 4.67 0.02 1 618 . 61 THR HG2 H 1.29 0.02 1 619 . 61 THR CG2 C 22.3 0.05 1 620 . 61 THR C C 174.5 0.05 1 621 . 62 HIS N N 123.3 0.05 1 622 . 62 HIS H H 10.32 0.02 1 623 . 62 HIS CA C 61.5 0.05 1 624 . 62 HIS HA H 4.05 0.02 1 625 . 62 HIS CB C 29.3 0.05 1 626 . 62 HIS HB2 H 3.63 0.02 2 627 . 62 HIS HB3 H 3.44 0.02 2 628 . 62 HIS C C 177.5 0.05 1 629 . 63 LEU N N 118.0 0.05 1 630 . 63 LEU H H 8.97 0.02 1 631 . 63 LEU CA C 57.5 0.05 1 632 . 63 LEU HA H 3.99 0.02 1 633 . 63 LEU CB C 41.9 0.05 1 634 . 63 LEU HB2 H 1.64 0.02 1 635 . 63 LEU HB3 H 1.64 0.02 1 636 . 63 LEU CG C 26.8 0.05 1 637 . 63 LEU HG H 1.58 0.02 1 638 . 63 LEU HD1 H 0.92 0.02 2 639 . 63 LEU HD2 H 0.91 0.02 2 640 . 63 LEU CD1 C 23.7 0.05 1 641 . 63 LEU CD2 C 24.8 0.05 1 642 . 63 LEU C C 178.9 0.05 1 643 . 64 GLU N N 119.0 0.05 1 644 . 64 GLU H H 7.70 0.02 1 645 . 64 GLU CA C 59.2 0.05 1 646 . 64 GLU HA H 3.89 0.02 1 647 . 64 GLU CB C 29.5 0.05 1 648 . 64 GLU HB2 H 2.22 0.02 2 649 . 64 GLU HB3 H 1.86 0.02 2 650 . 64 GLU CG C 37.1 0.05 1 651 . 64 GLU HG2 H 2.30 0.02 1 652 . 64 GLU HG3 H 2.30 0.02 1 653 . 64 GLU C C 179.8 0.05 1 654 . 65 ALA N N 122.7 0.05 1 655 . 65 ALA H H 8.14 0.02 1 656 . 65 ALA CA C 55.2 0.05 1 657 . 65 ALA HA H 4.03 0.02 1 658 . 65 ALA HB H 1.24 0.02 1 659 . 65 ALA CB C 18.9 0.05 1 660 . 65 ALA C C 179.2 0.05 1 661 . 66 GLN N N 116.5 0.05 1 662 . 66 GLN H H 8.28 0.02 1 663 . 66 GLN CA C 58.5 0.05 1 664 . 66 GLN HA H 3.89 0.02 1 665 . 66 GLN CB C 28.4 0.05 1 666 . 66 GLN HB2 H 2.03 0.02 1 667 . 66 GLN HB3 H 2.03 0.02 1 668 . 66 GLN CG C 33.1 0.05 1 669 . 66 GLN HG2 H 2.27 0.02 1 670 . 66 GLN HG3 H 2.27 0.02 1 671 . 66 GLN NE2 N 111.4 0.05 1 672 . 66 GLN HE21 H 6.94 0.02 2 673 . 66 GLN HE22 H 7.14 0.02 2 674 . 66 GLN C C 179.7 0.05 1 675 . 67 ASN N N 118.8 0.05 1 676 . 67 ASN H H 8.75 0.02 1 677 . 67 ASN CA C 55.1 0.05 1 678 . 67 ASN HA H 4.48 0.02 1 679 . 67 ASN CB C 37.2 0.05 1 680 . 67 ASN HB2 H 2.88 0.02 2 681 . 67 ASN HB3 H 2.75 0.02 2 682 . 67 ASN ND2 N 111.1 0.05 1 683 . 67 ASN HD21 H 6.74 0.02 2 684 . 67 ASN HD22 H 7.58 0.02 2 685 . 67 ASN C C 178.2 0.05 1 686 . 68 LYS N N 123.1 0.05 1 687 . 68 LYS H H 8.08 0.02 1 688 . 68 LYS CA C 58.1 0.05 1 689 . 68 LYS HA H 4.10 0.02 1 690 . 68 LYS CB C 31.3 0.05 1 691 . 68 LYS HB2 H 1.96 0.02 1 692 . 68 LYS HB3 H 1.96 0.02 1 693 . 68 LYS CG C 24.6 0.05 1 694 . 68 LYS HG2 H 1.39 0.02 1 695 . 68 LYS HG3 H 1.39 0.02 1 696 . 68 LYS CD C 28.2 0.05 1 697 . 68 LYS HD2 H 1.64 0.02 1 698 . 68 LYS HD3 H 1.64 0.02 1 699 . 68 LYS CE C 41.9 0.05 1 700 . 68 LYS HE2 H 2.84 0.02 1 701 . 68 LYS HE3 H 2.84 0.02 1 702 . 68 LYS C C 179.3 0.05 1 703 . 69 ILE N N 118.3 0.05 1 704 . 69 ILE H H 7.74 0.02 1 705 . 69 ILE CA C 64.1 0.05 1 706 . 69 ILE HA H 3.75 0.02 1 707 . 69 ILE CB C 37.4 0.05 1 708 . 69 ILE HB H 2.00 0.02 1 709 . 69 ILE HG2 H 0.92 0.02 1 710 . 69 ILE CG2 C 17.8 0.05 1 711 . 69 ILE CG1 C 29.0 0.05 1 712 . 69 ILE HG12 H 1.68 0.02 2 713 . 69 ILE HG13 H 1.24 0.02 2 714 . 69 ILE HD1 H 0.72 0.02 1 715 . 69 ILE CD1 C 13.6 0.05 1 716 . 69 ILE C C 178.2 0.05 1 717 . 70 LYS N N 119.9 0.05 1 718 . 70 LYS H H 8.13 0.02 1 719 . 70 LYS CA C 58.6 0.05 1 720 . 70 LYS HA H 4.19 0.02 1 721 . 70 LYS CB C 32.4 0.05 1 722 . 70 LYS HB2 H 1.94 0.02 1 723 . 70 LYS HB3 H 1.94 0.02 1 724 . 70 LYS CG C 25.2 0.05 1 725 . 70 LYS HG2 H 1.58 0.02 2 726 . 70 LYS HG3 H 1.49 0.02 2 727 . 70 LYS CD C 29.3 0.05 1 728 . 70 LYS HD2 H 1.67 0.02 1 729 . 70 LYS HD3 H 1.67 0.02 1 730 . 70 LYS CE C 41.9 0.05 1 731 . 70 LYS HE2 H 2.92 0.02 1 732 . 70 LYS HE3 H 2.92 0.02 1 733 . 70 LYS C C 177.7 0.05 1 734 . 71 SER N N 112.8 0.05 1 735 . 71 SER H H 7.68 0.02 1 736 . 71 SER CA C 59.0 0.05 1 737 . 71 SER HA H 4.34 0.02 1 738 . 71 SER CB C 63.7 0.05 1 739 . 71 SER HB2 H 4.07 0.02 2 740 . 71 SER HB3 H 3.94 0.02 2 741 . 71 SER C C 173.7 0.05 1 742 . 72 ALA N N 126.2 0.05 1 743 . 72 ALA H H 7.34 0.02 1 744 . 72 ALA CA C 52.7 0.05 1 745 . 72 ALA HA H 4.42 0.02 1 746 . 72 ALA HB H 1.59 0.02 1 747 . 72 ALA CB C 19.3 0.05 1 748 . 72 ALA C C 177.3 0.05 1 749 . 73 SER N N 117.8 0.05 1 750 . 73 SER H H 8.65 0.02 1 751 . 73 SER CA C 59.5 0.05 1 752 . 73 SER HA H 4.46 0.02 1 753 . 73 SER CB C 63.7 0.05 1 754 . 73 SER HB2 H 3.75 0.02 1 755 . 73 SER HB3 H 3.75 0.02 1 756 . 73 SER C C 174.5 0.05 1 757 . 74 TYR N N 120.4 0.05 1 758 . 74 TYR H H 8.29 0.02 1 759 . 74 TYR CA C 60.3 0.05 1 760 . 74 TYR HA H 4.38 0.02 1 761 . 74 TYR CB C 39.1 0.05 1 762 . 74 TYR HB2 H 3.06 0.02 1 763 . 74 TYR HB3 H 3.06 0.02 1 764 . 74 TYR HD1 H 7.13 0.02 1 765 . 74 TYR HD2 H 7.13 0.02 1 766 . 74 TYR HE1 H 6.79 0.02 1 767 . 74 TYR HE2 H 6.79 0.02 1 768 . 74 TYR CE1 C 118.1 0.05 1 769 . 74 TYR C C 175.7 0.05 1 770 . 75 ASN N N 116.3 0.05 1 771 . 75 ASN H H 8.16 0.02 1 772 . 75 ASN CA C 52.1 0.05 1 773 . 75 ASN HA H 5.13 0.02 1 774 . 75 ASN CB C 40.6 0.05 1 775 . 75 ASN HB2 H 2.67 0.02 2 776 . 75 ASN HB3 H 2.64 0.02 2 777 . 75 ASN ND2 N 112.7 0.05 1 778 . 75 ASN HD21 H 6.82 0.02 2 779 . 75 ASN HD22 H 7.42 0.02 2 780 . 75 ASN C C 172.7 0.05 1 781 . 76 LEU N N 122.3 0.05 1 782 . 76 LEU H H 8.22 0.02 1 783 . 76 LEU CA C 54.0 0.05 1 784 . 76 LEU HA H 4.50 0.02 1 785 . 76 LEU CB C 44.3 0.05 1 786 . 76 LEU HB2 H 0.48 0.02 2 787 . 76 LEU HB3 H 0.34 0.02 2 788 . 76 LEU CG C 26.9 0.05 1 789 . 76 LEU HG H 0.92 0.02 1 790 . 76 LEU HD1 H 0.65 0.02 2 791 . 76 LEU HD2 H 0.06 0.02 2 792 . 76 LEU CD1 C 23.2 0.05 1 793 . 76 LEU CD2 C 25.9 0.05 1 794 . 76 LEU C C 174.3 0.05 1 795 . 77 SER N N 123.4 0.05 1 796 . 77 SER H H 8.91 0.02 1 797 . 77 SER CA C 56.8 0.05 1 798 . 77 SER HA H 5.34 0.02 1 799 . 77 SER CB C 63.9 0.05 1 800 . 77 SER HB2 H 3.73 0.02 1 801 . 77 SER HB3 H 3.73 0.02 1 802 . 77 SER C C 173.3 0.05 1 803 . 78 LEU N N 125.0 0.05 1 804 . 78 LEU H H 8.87 0.02 1 805 . 78 LEU CA C 52.9 0.05 1 806 . 78 LEU HA H 4.96 0.02 1 807 . 78 LEU CB C 46.6 0.05 1 808 . 78 LEU HB2 H 1.43 0.02 2 809 . 78 LEU HB3 H 1.05 0.02 2 810 . 78 LEU CG C 26.6 0.05 1 811 . 78 LEU HG H 1.23 0.02 1 812 . 78 LEU HD1 H 0.68 0.02 2 813 . 78 LEU HD2 H 0.32 0.02 2 814 . 78 LEU CD1 C 24.3 0.05 1 815 . 78 LEU CD2 C 25.9 0.05 1 816 . 78 LEU C C 175.8 0.05 1 817 . 79 THR N N 119.0 0.05 1 818 . 79 THR H H 8.38 0.02 1 819 . 79 THR CA C 62.0 0.05 1 820 . 79 THR HA H 4.68 0.02 1 821 . 79 THR CB C 69.0 0.05 1 822 . 79 THR HB H 3.64 0.02 1 823 . 79 THR HG2 H 1.00 0.02 1 824 . 79 THR CG2 C 21.6 0.05 1 825 . 79 THR C C 173.1 0.05 1 826 . 80 LEU N N 129.0 0.05 1 827 . 80 LEU H H 9.12 0.02 1 828 . 80 LEU CA C 53.5 0.05 1 829 . 80 LEU HA H 5.53 0.02 1 830 . 80 LEU CB C 45.1 0.05 1 831 . 80 LEU HB2 H 1.19 0.02 1 832 . 80 LEU HB3 H 1.19 0.02 1 833 . 80 LEU CG C 27.7 0.05 1 834 . 80 LEU HG H 1.34 0.02 1 835 . 80 LEU HD1 H 0.51 0.02 2 836 . 80 LEU HD2 H 0.50 0.02 2 837 . 80 LEU CD1 C 26.6 0.05 1 838 . 80 LEU CD2 C 26.1 0.05 1 839 . 80 LEU C C 175.5 0.05 1 840 . 81 GLN N N 117.1 0.05 1 841 . 81 GLN H H 8.63 0.02 1 842 . 81 GLN CA C 54.1 0.05 1 843 . 81 GLN HA H 4.87 0.02 1 844 . 81 GLN CB C 32.7 0.05 1 845 . 81 GLN HB2 H 1.82 0.02 1 846 . 81 GLN HB3 H 1.82 0.02 1 847 . 81 GLN CG C 37.1 0.05 1 848 . 81 GLN HG2 H 2.19 0.02 1 849 . 81 GLN HG3 H 2.19 0.02 1 850 . 81 GLN NE2 N 110.9 0.05 1 851 . 81 GLN HE21 H 6.72 0.02 2 852 . 81 GLN HE22 H 7.30 0.02 2 853 . 81 GLN C C 175.3 0.05 1 854 . 82 LYS N N 123.5 0.05 1 855 . 82 LYS H H 8.66 0.02 1 856 . 82 LYS CA C 55.7 0.05 1 857 . 82 LYS HA H 4.37 0.02 1 858 . 82 LYS CB C 32.7 0.05 1 859 . 82 LYS HB2 H 1.78 0.02 1 860 . 82 LYS HB3 H 1.78 0.02 1 861 . 82 LYS CG C 26.8 0.05 1 862 . 82 LYS HG2 H 1.43 0.02 1 863 . 82 LYS HG3 H 1.43 0.02 1 864 . 82 LYS CD C 33.5 0.05 1 865 . 82 LYS HD2 H 1.56 0.02 1 866 . 82 LYS HD3 H 1.56 0.02 1 867 . 82 LYS CE C 43.1 0.05 1 868 . 82 LYS HE2 H 3.07 0.02 1 869 . 82 LYS HE3 H 3.07 0.02 1 870 . 82 LYS C C 177.0 0.05 1 871 . 83 SER N N 118.1 0.05 1 872 . 83 SER H H 8.49 0.02 1 873 . 83 SER CA C 58.2 0.05 1 874 . 83 SER HA H 4.31 0.02 1 875 . 83 SER CB C 63.7 0.05 1 876 . 83 SER HB2 H 3.82 0.02 1 877 . 83 SER HB3 H 3.82 0.02 1 878 . 83 SER C C 174.3 0.05 1 879 . 84 LYS N N 123.7 0.05 1 880 . 84 LYS H H 8.23 0.02 1 881 . 84 LYS CA C 56.2 0.05 1 882 . 84 LYS HA H 4.30 0.02 1 883 . 84 LYS CB C 32.9 0.05 1 884 . 84 LYS HB2 H 1.69 0.02 2 885 . 84 LYS HB3 H 1.61 0.02 2 886 . 84 LYS CG C 24.4 0.05 1 887 . 84 LYS HG2 H 1.35 0.02 1 888 . 84 LYS HG3 H 1.35 0.02 1 889 . 84 LYS CD C 33.0 0.05 1 890 . 84 LYS HD2 H 1.78 0.02 1 891 . 84 LYS HD3 H 1.78 0.02 1 892 . 84 LYS CE C 41.9 0.05 1 893 . 84 LYS HE2 H 2.92 0.02 1 894 . 84 LYS HE3 H 2.92 0.02 1 895 . 84 LYS C C 175.3 0.05 1 896 . 85 ARG N N 128.4 0.05 1 897 . 85 ARG H H 7.97 0.02 1 898 . 85 ARG CA C 57.3 0.05 1 899 . 85 ARG HA H 4.11 0.02 1 900 . 85 ARG CB C 31.3 0.05 1 901 . 85 ARG HB2 H 1.77 0.02 2 902 . 85 ARG HB3 H 1.63 0.02 2 903 . 85 ARG CG C 26.9 0.05 1 904 . 85 ARG HG2 H 1.55 0.02 1 905 . 85 ARG HG3 H 1.55 0.02 1 906 . 85 ARG CD C 43.3 0.05 1 907 . 85 ARG HD2 H 3.14 0.02 1 908 . 85 ARG HD3 H 3.14 0.02 1 stop_ save_