data_6405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the first cadherin domain of Cadherin-related neuronal receptor(CNR)/ Protocadherin alpha ; _BMRB_accession_number 6405 _BMRB_flat_file_name bmr6405.str _Entry_type original _Submission_date 2004-11-30 _Accession_date 2004-11-30 _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 Umitsu Masataka . . 2 Morishita Hirofumi . . 3 Murata Yoji . . 4 Udaka Keiko . . 5 Akutsu Hideo . . 6 Yagi Takeshi . . 7 Ikegami Takahisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 338 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-15 original BMRB . stop_ _Original_release_date 2004-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments of the first cadherin domain of Cadherin-related neuronal receptor (CNR)/protocadherin alpha. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15929006 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Umitsu Masataka . . 2 Morishita Hirofumi . . 3 Murata Yoji . . 4 Udaka Keiko . . 5 Akutsu Hideo . . 6 Yagi Takeshi . . 7 Ikegami Takahisa . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 365 _Page_last 366 _Year 2005 _Details . loop_ _Keyword CNR Cadherin 'heteronuclear NMR' protocadherin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CNR-EC1 _Abbreviation_common CNR-EC1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CNR-EC1 $CNR-EC1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CNR-EC1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CNR-EC1 _Abbreviation_common CNR-EC1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GNSQIHYSIPEEAKHGTFVG RIAQDLGLELTELVPRLFRV ASKDRGDLLEVNLQNGILFV NSRIDREELCGRSAECSIHL EVIVDRPLQVFHVEVEVRDI NDN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASN 3 SER 4 GLN 5 ILE 6 HIS 7 TYR 8 SER 9 ILE 10 PRO 11 GLU 12 GLU 13 ALA 14 LYS 15 HIS 16 GLY 17 THR 18 PHE 19 VAL 20 GLY 21 ARG 22 ILE 23 ALA 24 GLN 25 ASP 26 LEU 27 GLY 28 LEU 29 GLU 30 LEU 31 THR 32 GLU 33 LEU 34 VAL 35 PRO 36 ARG 37 LEU 38 PHE 39 ARG 40 VAL 41 ALA 42 SER 43 LYS 44 ASP 45 ARG 46 GLY 47 ASP 48 LEU 49 LEU 50 GLU 51 VAL 52 ASN 53 LEU 54 GLN 55 ASN 56 GLY 57 ILE 58 LEU 59 PHE 60 VAL 61 ASN 62 SER 63 ARG 64 ILE 65 ASP 66 ARG 67 GLU 68 GLU 69 LEU 70 CYS 71 GLY 72 ARG 73 SER 74 ALA 75 GLU 76 CYS 77 SER 78 ILE 79 HIS 80 LEU 81 GLU 82 VAL 83 ILE 84 VAL 85 ASP 86 ARG 87 PRO 88 LEU 89 GLN 90 VAL 91 PHE 92 HIS 93 VAL 94 GLU 95 VAL 96 GLU 97 VAL 98 ARG 99 ASP 100 ILE 101 ASN 102 ASP 103 ASN stop_ _Sequence_homology_query_date 2010-09-19 _Sequence_homology_query_revised_last_date 2010-05-08 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 1WUZ 'Structure Of Ec1 Domain Of Cnr' 100.00 103 100.00 100.00 5.69e-52 DBJ BAA29045 'CNR1 [Mus musculus]' 100.00 947 100.00 100.00 6.45e-54 DBJ BAA29048 'Cadherin-related neural recepter 3 [Mus musculus]' 88.35 909 98.90 100.00 6.96e-46 DBJ BAA29052 'Cadherin-related neural recepter 7 [Mus musculus]' 88.35 914 98.90 100.00 6.35e-46 DBJ BAD06369 'cadherin-related neuronal receptor 4 [Rattus norvegicus]' 100.00 947 98.06 99.03 3.94e-53 DBJ BAE28788 'unnamed protein product [Mus musculus]' 100.00 919 100.00 100.00 8.92e-54 GB AAH60211 'Pcdha4 protein [Mus musculus]' 100.00 640 100.00 100.00 1.32e-53 GB AAH85793 'Pcdha4 protein [Rattus norvegicus]' 100.00 686 98.06 99.03 6.84e-53 GB AAK26051 'protocadherin alpha 4 [Mus musculus]' 100.00 947 100.00 100.00 6.45e-54 GB AAM93577 'protocadherin [Mus musculus]' 100.00 795 100.00 100.00 1.02e-53 GB AAM93579 'protocadherin [Mus musculus]' 100.00 919 100.00 100.00 6.18e-54 REF NP_001167625 'protocadherin alpha 4-gamma [Mus musculus]' 100.00 919 100.00 100.00 6.18e-54 REF NP_031792 'protocadherin alpha-4 precursor [Mus musculus]' 100.00 947 100.00 100.00 6.45e-54 REF NP_446385 'protocadherin alpha-4 precursor [Rattus norvegicus]' 100.00 947 98.06 99.03 3.94e-53 REF XP_001476008 'PREDICTED: similar to protocadherin [Mus musculus]' 100.00 807 100.00 100.00 1.10e-53 SP O88689 'RecName: Full=Protocadherin alpha-4; Short=PCDH-alpha-4; Flags: Precursor' 100.00 947 100.00 100.00 6.45e-54 SP Q767I8 'RecName: Full=Protocadherin alpha-4; Short=PCDH-alpha-4; AltName...' 100.00 947 98.06 99.03 3.94e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CNR-EC1 mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CNR-EC1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CNR-EC1 0.1 mM . D2O 99 % . Tris-HCl 50 mM . NaCl 80 mM . CaCl2 1.5 mM . NaN3 0.02 %(w/v) . PefaBloc 0.3 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CNR-EC1 0.1 mM [U-15N] H2O 92 % . D2O 8 % . Tris-HCl 50 mM . NaCl 80 mM . CaCl2 1.5 mM . NaN3 0.02 %(w/v) . PefaBloc 0.3 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CNR-EC1 0.1 mM '[U-15N; U-13C]' H2O 92 % . D2O 8 % . Tris-HCl 50 mM . NaCl 80 mM . CaCl2 1.5 mM . NaN3 0.02 %(w/v) . PefaBloc 0.3 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CNR-EC1 0.1 mM '[U-15N; U-13C]' D2O 99 % . Tris-HCl 50 mM . NaCl 80 mM . CaCl2 1.5 mM . NaN3 0.02 %(w/v) . PefaBloc 0.3 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details ; NMR spectra for the resonance assignment of the main-chain were acquired at 303 K with a Bruker DRX-800 NMR spectrometer (800.23MHz) equipped with a triple resonance (1H, 15N, and 13C) cryogenic probe with a z-axis gradient coil. Spectra for the side-chain assignments were acquired with a DRX-500 spectrometer (500.13MHz) equipped with a normal triple resonance probe with a self-shielded triple axis gradient coil. ; save_ ############################# # NMR applied experiments # ############################# save_1H-1H-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-TOCSY _Sample_label . save_ save_15N-1H-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-1H-HSQC _Sample_label . save_ save_15N-edited_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HBHA(CBCACO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_13C-1H-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-1H-HSQC _Sample_label . save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.0 0 pH temperature 303 0 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H-1H-TOCSY 15N-1H-HSQC '15N-edited TOCSY' HNCO HN(CA)CO CBCA(CO)NH HNCACB HBHA(CBCACO)NH C(CO)NH H(CCO)NH 13C-1H-HSQC HCCH-TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name CNR-EC1 _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 . 3 SER HA H 4.418 0.02 1 2 . 3 SER HB2 H 3.754 0.02 1 3 . 3 SER HB3 H 3.754 0.02 1 4 . 3 SER HG H 2.954 0.02 1 5 . 3 SER C C 173.7 0.05 1 6 . 3 SER CA C 58.67 0.05 1 7 . 3 SER CB C 63.71 0.05 1 8 . 4 GLN H H 8.366 0.02 1 9 . 4 GLN HA H 4.64 0.02 1 10 . 4 GLN HB2 H 2.054 0.02 2 11 . 4 GLN HB3 H 1.988 0.02 2 12 . 4 GLN HG2 H 2.257 0.02 1 13 . 4 GLN HG3 H 2.257 0.02 1 14 . 4 GLN C C 175.3 0.05 1 15 . 4 GLN CA C 56.21 0.05 1 16 . 4 GLN CB C 30.38 0.05 1 17 . 4 GLN N N 121.927 0.05 1 18 . 5 ILE H H 7.755 0.02 1 19 . 5 ILE HA H 4.172 0.02 1 20 . 5 ILE HB H 1.506 0.02 1 21 . 5 ILE HG12 H 1.069 0.02 1 22 . 5 ILE HG13 H 1.069 0.02 1 23 . 5 ILE HG2 H 0.2712 0.02 1 24 . 5 ILE HD1 H 0.6151 0.02 1 25 . 5 ILE C C 173.4 0.05 1 26 . 5 ILE CA C 59.21 0.05 1 27 . 5 ILE CB C 39.44 0.05 1 28 . 5 ILE CG1 C 27.84 0.05 1 29 . 5 ILE CG2 C 17.75 0.05 1 30 . 5 ILE CD1 C 12.66 0.05 1 31 . 5 ILE N N 120.196 0.05 1 32 . 6 HIS H H 7.992 0.02 1 33 . 6 HIS HA H 5.222 0.02 1 34 . 6 HIS HB2 H 2.933 0.02 2 35 . 6 HIS HB3 H 2.777 0.02 2 36 . 6 HIS HD2 H 6.782 0.02 1 37 . 6 HIS HE1 H 7.606 0.02 1 38 . 6 HIS C C 174.1 0.05 1 39 . 6 HIS CA C 55.15 0.05 1 40 . 6 HIS CB C 32.72 0.05 1 41 . 6 HIS N N 125.523 0.05 1 42 . 7 TYR H H 8.553 0.02 1 43 . 7 TYR HA H 5.212 0.02 1 44 . 7 TYR HB2 H 3.055 0.02 2 45 . 7 TYR HB3 H 2.201 0.02 2 46 . 7 TYR HD1 H 6.701 0.02 1 47 . 7 TYR HD2 H 6.701 0.02 1 48 . 7 TYR HE1 H 6.369 0.02 1 49 . 7 TYR HE2 H 6.369 0.02 1 50 . 7 TYR C C 174.7 0.05 1 51 . 7 TYR CA C 54.43 0.05 1 52 . 7 TYR CB C 43.26 0.05 1 53 . 7 TYR N N 122.345 0.05 1 54 . 8 SER H H 8.568 0.02 1 55 . 8 SER HA H 5.333 0.02 1 56 . 8 SER HB2 H 3.704 0.02 2 57 . 8 SER HB3 H 3.577 0.02 2 58 . 8 SER C C 173.5 0.05 1 59 . 8 SER CA C 57.36 0.05 1 60 . 8 SER CB C 64.33 0.05 1 61 . 8 SER N N 114.409 0.05 1 62 . 9 ILE H H 8.966 0.02 1 63 . 9 ILE HA H 4.943 0.02 1 64 . 9 ILE HB H 1.702 0.02 1 65 . 9 ILE HG2 H 0.811 0.02 1 66 . 9 ILE C C 171.9 0.02 1 67 . 9 ILE CA C 56.97 0.02 1 68 . 9 ILE CB C 42.01 0.02 1 69 . 9 ILE CG2 C 20.87 0.02 1 70 . 9 ILE N N 122.5 0.02 1 71 . 10 PRO HA H 4.624 0.02 1 72 . 10 PRO HB2 H 2.035 0.02 2 73 . 10 PRO HB3 H 1.994 0.02 2 74 . 10 PRO HD2 H 3.654 0.02 1 75 . 10 PRO HD3 H 3.654 0.02 1 76 . 10 PRO C C 176.1 0.05 1 77 . 10 PRO CA C 62.06 0.05 1 78 . 10 PRO CB C 31.32 0.05 1 79 . 11 GLU H H 7.97 0.02 1 80 . 11 GLU HA H 4.118 0.02 1 81 . 11 GLU HB2 H 1.661 0.02 2 82 . 11 GLU HB3 H 1.514 0.02 2 83 . 11 GLU CA C 55.91 0.05 1 84 . 11 GLU CB C 28.81 0.05 1 85 . 11 GLU N N 115.127 0.05 1 86 . 12 GLU HA H 4.098 0.02 1 87 . 12 GLU HB2 H 1.99 0.02 1 88 . 12 GLU HB3 H 1.99 0.02 1 89 . 12 GLU HG2 H 2.305 0.02 1 90 . 12 GLU HG3 H 2.305 0.02 1 91 . 12 GLU C C 176.2 0.05 1 92 . 12 GLU CA C 56.52 0.05 1 93 . 12 GLU CB C 24.79 0.05 1 94 . 13 ALA H H 7.236 0.02 1 95 . 13 ALA HA H 4.187 0.02 1 96 . 13 ALA HB H 1.444 0.02 1 97 . 13 ALA C C 177.8 0.05 1 98 . 13 ALA CA C 52.04 0.05 1 99 . 13 ALA CB C 19.07 0.05 1 100 . 13 ALA N N 121.508 0.05 1 101 . 14 LYS H H 8.421 0.02 1 102 . 14 LYS HA H 4.209 0.02 1 103 . 14 LYS HB2 H 1.758 0.02 1 104 . 14 LYS HB3 H 1.758 0.02 1 105 . 14 LYS CA C 55.97 0.05 1 106 . 14 LYS CB C 33.17 0.05 1 107 . 14 LYS N N 119.673 0.05 1 108 . 15 HIS HA H 3.832 0.02 1 109 . 15 HIS HB2 H 3.069 0.02 2 110 . 15 HIS HB3 H 2.898 0.02 2 111 . 15 HIS HD2 H 6.849 0.02 1 112 . 15 HIS C C 176.7 0.05 1 113 . 15 HIS CA C 59.7 0.05 1 114 . 15 HIS CB C 30.09 0.05 1 115 . 16 GLY H H 9.144 0.02 1 116 . 16 GLY HA2 H 4.2 0.02 2 117 . 16 GLY HA3 H 3.177 0.02 2 118 . 16 GLY C C 174.5 0.05 1 119 . 16 GLY CA C 44.56 0.05 1 120 . 16 GLY N N 114.582 0.05 1 121 . 17 THR H H 7.724 0.02 1 122 . 17 THR HA H 3.922 0.02 1 123 . 17 THR HB H 3.787 0.02 1 124 . 17 THR HG2 H 1.305 0.02 1 125 . 17 THR C C 173.4 0.05 1 126 . 17 THR CA C 65.64 0.05 1 127 . 17 THR CB C 69.46 0.05 1 128 . 17 THR N N 118.048 0.05 1 129 . 18 PHE H H 8.719 0.02 1 130 . 18 PHE HA H 3.946 0.02 1 131 . 18 PHE HB2 H 3.204 0.02 2 132 . 18 PHE HB3 H 2.882 0.02 2 133 . 18 PHE HD1 H 7.092 0.02 1 134 . 18 PHE HD2 H 7.092 0.02 1 135 . 18 PHE HE1 H 7.132 0.02 1 136 . 18 PHE HE2 H 7.132 0.02 1 137 . 18 PHE C C 173.7 0.05 1 138 . 18 PHE CA C 59.73 0.05 1 139 . 18 PHE CB C 40 0.05 1 140 . 18 PHE N N 129.003 0.05 1 141 . 19 VAL H H 8.122 0.02 1 142 . 19 VAL HA H 3.769 0.02 1 143 . 19 VAL HB H 1.149 0.02 1 144 . 19 VAL HG1 H 0.358 0.02 1 145 . 19 VAL HG2 H 0.617 0.02 1 146 . 19 VAL C C 174.5 0.05 1 147 . 19 VAL CA C 62.95 0.05 1 148 . 19 VAL CB C 32.41 0.05 1 149 . 19 VAL CG1 C 22.45 0.05 1 150 . 19 VAL CG2 C 22.21 0.05 1 151 . 19 VAL N N 124.75 0.05 1 152 . 20 GLY H H 6.267 0.02 1 153 . 20 GLY HA2 H 3.321 0.02 2 154 . 20 GLY HA3 H 2.564 0.02 2 155 . 20 GLY C C 172.1 0.05 1 156 . 20 GLY CA C 45.89 0.05 1 157 . 20 GLY N N 99.9 0.05 1 158 . 21 ARG H H 9.282 0.02 1 159 . 21 ARG HA H 4.414 0.02 1 160 . 21 ARG HB2 H 2.016 0.02 2 161 . 21 ARG HB3 H 1.877 0.02 2 162 . 21 ARG HG2 H 1.626 0.02 1 163 . 21 ARG HG3 H 1.626 0.02 1 164 . 21 ARG HD2 H 3.23 0.02 1 165 . 21 ARG HD3 H 3.23 0.02 1 166 . 21 ARG C C 174.7 0.05 1 167 . 21 ARG CA C 55.25 0.05 1 168 . 21 ARG CB C 27.43 0.05 1 169 . 21 ARG N N 125.336 0.05 1 170 . 22 ILE H H 6.83 0.02 1 171 . 22 ILE HA H 4.422 0.02 1 172 . 22 ILE HB H 1.534 0.02 1 173 . 22 ILE HG12 H 1.069 0.02 1 174 . 22 ILE HG13 H 1.069 0.02 1 175 . 22 ILE HG2 H 0.875 0.02 1 176 . 22 ILE HD1 H 0.848 0.02 1 177 . 22 ILE C C 174.9 0.05 1 178 . 22 ILE CA C 62.86 0.05 1 179 . 22 ILE CB C 38.52 0.05 1 180 . 22 ILE CG2 C 17.95 0.05 1 181 . 22 ILE CD1 C 15.77 0.05 1 182 . 22 ILE N N 121.657 0.05 1 183 . 23 ALA H H 7.327 0.02 1 184 . 23 ALA HA H 3.721 0.02 1 185 . 23 ALA HB H 1.072 0.02 1 186 . 23 ALA C C 178.3 0.05 1 187 . 23 ALA CA C 55.95 0.05 1 188 . 23 ALA CB C 18.37 0.05 1 189 . 23 ALA N N 122.489 0.05 1 190 . 24 GLN H H 8.521 0.02 1 191 . 24 GLN HA H 3.948 0.02 1 192 . 24 GLN HB2 H 2.006 0.02 1 193 . 24 GLN HB3 H 2.006 0.02 1 194 . 24 GLN HG2 H 2.261 0.02 1 195 . 24 GLN HG3 H 2.261 0.02 1 196 . 24 GLN C C 180.6 0.05 1 197 . 24 GLN CA C 59.13 0.05 1 198 . 24 GLN CB C 28.66 0.05 1 199 . 24 GLN N N 118.021 0.05 1 200 . 25 ASP H H 8.848 0.02 1 201 . 25 ASP HA H 4.405 0.02 1 202 . 25 ASP HB2 H 2.647 0.02 2 203 . 25 ASP HB3 H 2.51 0.02 2 204 . 25 ASP C C 177.8 0.05 1 205 . 25 ASP CA C 57.03 0.05 1 206 . 25 ASP CB C 39.45 0.05 1 207 . 25 ASP N N 120.737 0.05 1 208 . 26 LEU H H 7.36 0.02 1 209 . 26 LEU HA H 4.036 0.02 1 210 . 26 LEU HB2 H 1.433 0.02 2 211 . 26 LEU HB3 H 0.65 0.02 2 212 . 26 LEU HG H 1.571 0.02 1 213 . 26 LEU HD1 H 0.297 0.02 1 214 . 26 LEU HD2 H 0.262 0.02 1 215 . 26 LEU C C 176.6 0.05 1 216 . 26 LEU CA C 54.52 0.05 1 217 . 26 LEU CB C 42.02 0.05 1 218 . 26 LEU CD1 C 26.32 0.05 1 219 . 26 LEU CD2 C 22.12 0.05 1 220 . 26 LEU N N 118.123 0.05 1 221 . 27 GLY H H 7.739 0.02 1 222 . 27 GLY HA2 H 3.941 0.02 2 223 . 27 GLY HA3 H 3.671 0.02 2 224 . 27 GLY C C 174.5 0.05 1 225 . 27 GLY CA C 45.78 0.05 1 226 . 27 GLY N N 107.959 0.05 1 227 . 28 LEU H H 7.965 0.02 1 228 . 28 LEU HA H 4.36 0.02 1 229 . 28 LEU HB2 H 1.299 0.02 2 230 . 28 LEU HB3 H 1.001 0.02 2 231 . 28 LEU HD1 H 0.603 0.02 1 232 . 28 LEU HD2 H 0.727 0.02 1 233 . 28 LEU C C 176.3 0.05 1 234 . 28 LEU CA C 53.4 0.05 1 235 . 28 LEU CB C 43.1 0.05 1 236 . 28 LEU CD1 C 26.99 0.05 1 237 . 28 LEU CD2 C 23.93 0.05 1 238 . 28 LEU N N 120.913 0.05 1 239 . 29 GLU H H 9.073 0.02 1 240 . 29 GLU HA H 4.207 0.02 1 241 . 29 GLU HB2 H 2.002 0.02 2 242 . 29 GLU HB3 H 1.76 0.02 2 243 . 29 GLU HG2 H 2.236 0.02 1 244 . 29 GLU HG3 H 2.236 0.02 1 245 . 29 GLU C C 178.6 0.05 1 246 . 29 GLU CA C 54.97 0.05 1 247 . 29 GLU CB C 30.6 0.05 1 248 . 29 GLU N N 121.791 0.05 1 249 . 30 LEU H H 8.678 0.02 1 250 . 30 LEU HA H 3.674 0.02 1 251 . 30 LEU HB2 H 1.66 0.02 2 252 . 30 LEU HB3 H 1.429 0.02 2 253 . 30 LEU HD1 H 0.776 0.02 1 254 . 30 LEU HD2 H 0.528 0.02 1 255 . 30 LEU CA C 57.95 0.05 1 256 . 30 LEU CB C 40.75 0.05 1 257 . 30 LEU CD1 C 25.05 0.05 1 258 . 30 LEU CD2 C 22.88 0.05 1 259 . 30 LEU N N 122.729 0.05 1 260 . 31 THR H H 7.583 0.02 1 261 . 31 THR HA H 4.001 0.02 1 262 . 31 THR HB H 4.261 0.02 1 263 . 31 THR HG1 H 4.18 0.02 1 264 . 31 THR HG2 H 1.237 0.02 1 265 . 31 THR C C 175.6 0.05 1 266 . 31 THR CA C 63.21 0.05 1 267 . 31 THR CB C 68.74 0.05 1 268 . 31 THR N N 105.3 0.05 1 269 . 32 GLU H H 7.53 0.02 1 270 . 32 GLU HA H 4.534 0.02 1 271 . 32 GLU HB2 H 2.195 0.02 2 272 . 32 GLU HB3 H 1.897 0.02 2 273 . 32 GLU HG2 H 2.486 0.02 1 274 . 32 GLU HG3 H 2.486 0.02 1 275 . 32 GLU C C 176.4 0.05 1 276 . 32 GLU CA C 55.85 0.05 1 277 . 32 GLU CB C 31.56 0.05 1 278 . 32 GLU N N 118.008 0.05 1 279 . 33 LEU H H 7.041 0.02 1 280 . 33 LEU HA H 3.745 0.02 1 281 . 33 LEU HB2 H 1.902 0.02 2 282 . 33 LEU HB3 H 1.119 0.02 2 283 . 33 LEU HD1 H 0.424 0.02 1 284 . 33 LEU HD2 H 0.045 0.02 1 285 . 33 LEU C C 177.7 0.05 1 286 . 33 LEU CA C 59.1 0.05 1 287 . 33 LEU CB C 40.22 0.05 1 288 . 33 LEU CD1 C 25.45 0.05 1 289 . 33 LEU CD2 C 21.79 0.05 1 290 . 33 LEU N N 117.3 0.05 1 291 . 34 VAL H H 8.699 0.02 1 292 . 34 VAL HA H 4.059 0.02 1 293 . 34 VAL HB H 2.192 0.02 1 294 . 34 VAL HG1 H 0.895 0.02 1 295 . 34 VAL HG2 H 1.01 0.02 1 296 . 34 VAL C C 178.7 0.05 1 297 . 34 VAL CA C 67.67 0.05 1 298 . 34 VAL CB C 29.08 0.05 1 299 . 34 VAL CG1 C 21.22 0.05 1 300 . 34 VAL CG2 C 23.93 0.05 1 301 . 34 VAL N N 116.222 0.05 1 302 . 35 PRO HA H 4.338 0.02 1 303 . 35 PRO HB2 H 2.322 0.02 2 304 . 35 PRO HB3 H 1.861 0.02 2 305 . 35 PRO HG2 H 2.029 0.02 1 306 . 35 PRO HG3 H 2.029 0.02 1 307 . 35 PRO HD2 H 3.573 0.02 1 308 . 35 PRO HD3 H 3.573 0.02 1 309 . 35 PRO C C 177.7 0.05 1 310 . 35 PRO CA C 65.89 0.05 1 311 . 35 PRO CB C 31.17 0.05 1 312 . 36 ARG H H 7.35 0.02 1 313 . 36 ARG HA H 4.187 0.02 1 314 . 36 ARG HB2 H 2.825 0.02 2 315 . 36 ARG HB3 H 1.666 0.02 2 316 . 36 ARG HG2 H 2.204 0.02 1 317 . 36 ARG HG3 H 2.204 0.02 1 318 . 36 ARG HD2 H 3.498 0.02 1 319 . 36 ARG HD3 H 3.498 0.02 1 320 . 36 ARG C C 173.9 0.05 1 321 . 36 ARG CA C 56.62 0.05 1 322 . 36 ARG CB C 29.58 0.05 1 323 . 36 ARG N N 112.348 0.05 1 324 . 37 LEU H H 8.018 0.02 1 325 . 37 LEU HA H 3.969 0.02 1 326 . 37 LEU HB2 H 1.884 0.02 2 327 . 37 LEU HB3 H 1.544 0.02 2 328 . 37 LEU HD1 H 0.853 0.02 1 329 . 37 LEU HD2 H 0.866 0.02 1 330 . 37 LEU C C 175.6 0.05 1 331 . 37 LEU CA C 55.31 0.05 1 332 . 37 LEU CB C 38.39 0.05 1 333 . 37 LEU CD1 C 25.86 0.05 1 334 . 37 LEU CD2 C 23.93 0.05 1 335 . 37 LEU N N 116.494 0.05 1 336 . 38 PHE H H 7.991 0.02 1 337 . 38 PHE HA H 4.757 0.02 1 338 . 38 PHE HB2 H 2.772 0.02 1 339 . 38 PHE HB3 H 2.772 0.02 1 340 . 38 PHE HD1 H 6.884 0.02 1 341 . 38 PHE HD2 H 6.884 0.02 1 342 . 38 PHE HE1 H 6.753 0.02 1 343 . 38 PHE HE2 H 6.753 0.02 1 344 . 38 PHE HZ H 6.656 0.02 1 345 . 38 PHE C C 175.7 0.05 1 346 . 38 PHE CA C 58.99 0.05 1 347 . 38 PHE CB C 40.71 0.05 1 348 . 38 PHE N N 116.763 0.05 1 349 . 39 ARG H H 8.434 0.02 1 350 . 39 ARG HA H 4.476 0.02 1 351 . 39 ARG HB2 H 1.7 0.02 1 352 . 39 ARG HB3 H 1.7 0.02 1 353 . 39 ARG HG2 H 1.195 0.02 1 354 . 39 ARG HG3 H 1.195 0.02 1 355 . 39 ARG HD2 H 3.052 0.02 1 356 . 39 ARG HD3 H 3.052 0.02 1 357 . 39 ARG C C 172.7 0.05 1 358 . 39 ARG CA C 54.6 0.05 1 359 . 39 ARG CB C 31.91 0.05 1 360 . 39 ARG N N 125.096 0.05 1 361 . 40 VAL H H 8.389 0.02 1 362 . 40 VAL HA H 4.856 0.02 1 363 . 40 VAL HB H 1.774 0.02 1 364 . 40 VAL HG1 H 0.662 0.02 1 365 . 40 VAL HG2 H 0.622 0.02 1 366 . 40 VAL C C 175.2 0.05 1 367 . 40 VAL CA C 59.5 0.05 1 368 . 40 VAL CB C 34.19 0.05 1 369 . 40 VAL CG1 C 22.81 0.05 1 370 . 40 VAL CG2 C 21.31 0.05 1 371 . 40 VAL N N 115.667 0.05 1 372 . 41 ALA H H 9.025 0.02 1 373 . 41 ALA HA H 4.621 0.02 1 374 . 41 ALA HB H 1.288 0.02 1 375 . 41 ALA C C 176.2 0.05 1 376 . 41 ALA CA C 51.36 0.05 1 377 . 41 ALA CB C 21.94 0.05 1 378 . 41 ALA N N 128.055 0.05 1 379 . 42 SER H H 8.49 0.02 1 380 . 42 SER HA H 4.747 0.02 1 381 . 42 SER HB2 H 3.813 0.02 2 382 . 42 SER HB3 H 3.649 0.02 2 383 . 42 SER CA C 57.13 0.05 1 384 . 42 SER CB C 64.64 0.05 1 385 . 42 SER N N 115.792 0.05 1 386 . 43 LYS HA H 4.209 0.02 1 387 . 43 LYS HB2 H 1.804 0.02 2 388 . 43 LYS HB3 H 1.574 0.02 2 389 . 43 LYS CA C 57.53 0.05 1 390 . 43 LYS CB C 32.46 0.05 1 391 . 44 ASP H H 8.393 0.02 1 392 . 44 ASP HA H 4.606 0.02 1 393 . 44 ASP HB2 H 2.642 0.02 2 394 . 44 ASP HB3 H 2.593 0.02 2 395 . 44 ASP C C 176 0.05 1 396 . 44 ASP CA C 55.05 0.05 1 397 . 44 ASP CB C 41.47 0.05 1 398 . 44 ASP N N 118.279 0.05 1 399 . 45 ARG H H 8.138 0.02 1 400 . 45 ARG C C 55.51 0.05 1 401 . 45 ARG CA C 30.08 0.05 1 402 . 45 ARG N N 118.363 0.05 1 403 . 46 GLY HA2 H 3.875 0.02 1 404 . 46 GLY HA3 H 3.875 0.02 1 405 . 46 GLY C C 174 0.05 1 406 . 46 GLY CA C 45.81 0.05 1 407 . 47 ASP H H 8.449 0.02 1 408 . 47 ASP HA H 4.619 0.02 1 409 . 47 ASP HB2 H 2.614 0.02 1 410 . 47 ASP HB3 H 2.614 0.02 1 411 . 47 ASP C C 176.5 0.05 1 412 . 47 ASP CA C 53.95 0.05 1 413 . 47 ASP CB C 39.68 0.05 1 414 . 47 ASP N N 118.617 0.05 1 415 . 48 LEU H H 7.679 0.02 1 416 . 48 LEU HA H 3.92 0.02 1 417 . 48 LEU HB2 H 1.624 0.02 2 418 . 48 LEU HB3 H 1.264 0.02 2 419 . 48 LEU HD1 H 0.863 0.02 1 420 . 48 LEU HD2 H 0.734 0.02 1 421 . 48 LEU C C 176.7 0.05 1 422 . 48 LEU CA C 57.57 0.05 1 423 . 48 LEU CB C 42.21 0.05 1 424 . 48 LEU CD1 C 27.16 0.05 1 425 . 48 LEU CD2 C 22.88 0.05 1 426 . 48 LEU N N 119.153 0.05 1 427 . 49 LEU H H 7.705 0.02 1 428 . 49 LEU HA H 4.747 0.02 1 429 . 49 LEU HB2 H 1.396 0.02 2 430 . 49 LEU HB3 H 1.04 0.02 2 431 . 49 LEU HD1 H 0.693 0.02 1 432 . 49 LEU HD2 H 0.645 0.02 1 433 . 49 LEU C C 174.2 0.05 1 434 . 49 LEU CA C 52.54 0.05 1 435 . 49 LEU CB C 45.36 0.05 1 436 . 49 LEU CD1 C 27.85 0.05 1 437 . 49 LEU CD2 C 25.86 0.05 1 438 . 49 LEU N N 116.159 0.05 1 439 . 50 GLU H H 7.974 0.02 1 440 . 50 GLU HA H 4.411 0.02 1 441 . 50 GLU HB2 H 1.206 0.02 2 442 . 50 GLU HB3 H 0.8773 0.02 2 443 . 50 GLU HG2 H 2.217 0.02 1 444 . 50 GLU HG3 H 2.038 0.02 1 445 . 50 GLU C C 172.3 0.05 1 446 . 50 GLU CA C 53.46 0.05 1 447 . 50 GLU CB C 34.64 0.05 1 448 . 50 GLU N N 120.777 0.05 1 449 . 51 VAL H H 9.17 0.02 1 450 . 51 VAL HA H 5.12 0.02 1 451 . 51 VAL HB H 1.763 0.02 1 452 . 51 VAL HG1 H 0.563 0.02 1 453 . 51 VAL HG2 H 0.703 0.02 1 454 . 51 VAL C C 175.1 0.05 1 455 . 51 VAL CA C 59.18 0.05 1 456 . 51 VAL CB C 34.6 0.05 1 457 . 51 VAL CG1 C 21.32 0.05 1 458 . 51 VAL CG2 C 22.05 0.05 1 459 . 51 VAL N N 119.362 0.05 1 460 . 52 ASN H H 8.841 0.02 1 461 . 52 ASN HA H 4.945 0.02 1 462 . 52 ASN HB2 H 3.798 0.02 2 463 . 52 ASN HB3 H 2.625 0.02 2 464 . 52 ASN C C 176.2 0.05 1 465 . 52 ASN CA C 51.96 0.05 1 466 . 52 ASN CB C 38.84 0.05 1 467 . 52 ASN N N 125.275 0.05 1 468 . 53 LEU H H 9.017 0.02 1 469 . 53 LEU HA H 3.832 0.02 1 470 . 53 LEU HB2 H 1.702 0.02 2 471 . 53 LEU HB3 H 1.475 0.02 2 472 . 53 LEU HD1 H 0.965 0.02 1 473 . 53 LEU HD2 H 0.789 0.02 1 474 . 53 LEU C C 176.8 0.05 1 475 . 53 LEU CA C 56.76 0.05 1 476 . 53 LEU CB C 41.39 0.05 1 477 . 53 LEU CD1 C 25.94 0.05 1 478 . 53 LEU CD2 C 24.33 0.05 1 479 . 53 LEU N N 126.604 0.05 1 480 . 54 GLN H H 8.381 0.02 1 481 . 54 GLN HA H 4.073 0.02 1 482 . 54 GLN HB2 H 2.096 0.02 2 483 . 54 GLN HB3 H 2.008 0.02 2 484 . 54 GLN HG2 H 2.323 0.02 1 485 . 54 GLN HG3 H 2.323 0.02 1 486 . 54 GLN C C 177.3 0.05 1 487 . 54 GLN CA C 57.93 0.05 1 488 . 54 GLN CB C 28.61 0.05 1 489 . 54 GLN N N 115.243 0.05 1 490 . 55 ASN H H 7.216 0.02 1 491 . 55 ASN HA H 4.673 0.02 1 492 . 55 ASN HB2 H 2.949 0.02 2 493 . 55 ASN HB3 H 2.595 0.02 2 494 . 55 ASN C C 176.4 0.05 1 495 . 55 ASN CA C 51.83 0.05 1 496 . 55 ASN CB C 39.32 0.05 1 497 . 55 ASN N N 111.471 0.05 1 498 . 56 GLY H H 8.411 0.02 1 499 . 56 GLY HA2 H 3.757 0.02 2 500 . 56 GLY HA3 H 3.081 0.02 2 501 . 56 GLY C C 174 0.05 1 502 . 56 GLY CA C 46.89 0.05 1 503 . 56 GLY N N 108.602 0.05 1 504 . 57 ILE H H 7.765 0.02 1 505 . 57 ILE HA H 4.492 0.02 1 506 . 57 ILE HB H 1.947 0.02 1 507 . 57 ILE HG12 H 1.477 0.02 1 508 . 57 ILE HG13 H 1.038 0.02 1 509 . 57 ILE HG2 H 0.776 0.02 1 510 . 57 ILE HD1 H 0.857 0.02 1 511 . 57 ILE C C 174.8 0.05 1 512 . 57 ILE CA C 61.28 0.05 1 513 . 57 ILE CB C 39.64 0.05 1 514 . 57 ILE CG2 C 18.48 0.05 1 515 . 57 ILE CD1 C 13.49 0.05 1 516 . 57 ILE N N 118.809 0.05 1 517 . 58 LEU H H 8.657 0.02 1 518 . 58 LEU HA H 4.884 0.02 1 519 . 58 LEU HB2 H 1.559 0.02 2 520 . 58 LEU HB3 H 0.945 0.02 2 521 . 58 LEU HD1 H 0.531 0.02 1 522 . 58 LEU HD2 H 0.483 0.02 1 523 . 58 LEU C C 174.1 0.05 1 524 . 58 LEU CA C 53.12 0.05 1 525 . 58 LEU CB C 44.49 0.05 1 526 . 58 LEU CD1 C 24.57 0.05 1 527 . 58 LEU CD2 C 27.25 0.05 1 528 . 58 LEU N N 127.405 0.05 1 529 . 59 PHE H H 9.347 0.02 1 530 . 59 PHE HA H 5.415 0.02 1 531 . 59 PHE HB2 H 2.61 0.02 1 532 . 59 PHE HB3 H 2.61 0.02 1 533 . 59 PHE HD1 H 6.965 0.02 1 534 . 59 PHE HD2 H 6.965 0.02 1 535 . 59 PHE HE1 H 7.056 0.02 1 536 . 59 PHE HE2 H 7.056 0.02 1 537 . 59 PHE HZ H 7.173 0.02 1 538 . 59 PHE C C 173.4 0.05 1 539 . 59 PHE CA C 55.38 0.05 1 540 . 59 PHE CB C 43.74 0.05 1 541 . 59 PHE N N 125.313 0.05 1 542 . 60 VAL H H 8.427 0.02 1 543 . 60 VAL HA H 3.659 0.02 1 544 . 60 VAL HB H 1.952 0.02 1 545 . 60 VAL HG1 H 0.935 0.02 1 546 . 60 VAL HG2 H 0.724 0.02 1 547 . 60 VAL C C 174.7 0.05 1 548 . 60 VAL CA C 64.46 0.05 1 549 . 60 VAL CB C 32.73 0.05 1 550 . 60 VAL CG1 C 22.68 0.05 1 551 . 60 VAL CG2 C 22.88 0.05 1 552 . 60 VAL N N 119.673 0.05 1 553 . 61 ASN H H 9.013 0.02 1 554 . 61 ASN HA H 5.082 0.02 1 555 . 61 ASN HB2 H 2.482 0.02 2 556 . 61 ASN HB3 H 1.778 0.02 2 557 . 61 ASN C C 174 0.05 1 558 . 61 ASN CA C 52.67 0.05 1 559 . 61 ASN CB C 41.96 0.05 1 560 . 61 ASN N N 128.862 0.05 1 561 . 62 SER H H 7.582 0.02 1 562 . 62 SER HA H 4.507 0.02 1 563 . 62 SER HB2 H 3.708 0.02 2 564 . 62 SER HB3 H 3.59 0.02 2 565 . 62 SER C C 171.8 0.05 1 566 . 62 SER CA C 56.66 0.05 1 567 . 62 SER CB C 64.98 0.05 1 568 . 62 SER N N 113.115 0.05 1 569 . 63 ARG H H 7.91 0.02 1 570 . 63 ARG HA H 4.185 0.02 1 571 . 63 ARG HB2 H 1.768 0.02 2 572 . 63 ARG HB3 H 1.657 0.02 2 573 . 63 ARG HG2 H 1.138 0.02 1 574 . 63 ARG HG3 H 1.138 0.02 1 575 . 63 ARG HD2 H 3.082 0.02 1 576 . 63 ARG HD3 H 3.082 0.02 1 577 . 63 ARG C C 176.1 0.05 1 578 . 63 ARG CA C 57.63 0.05 1 579 . 63 ARG CB C 30.1 0.05 1 580 . 63 ARG N N 119.51 0.05 1 581 . 64 ILE H H 8.985 0.02 1 582 . 64 ILE HA H 3.899 0.02 1 583 . 64 ILE HB H 1.953 0.02 1 584 . 64 ILE HG2 H 0.858 0.02 1 585 . 64 ILE HD1 H 0.683 0.02 1 586 . 64 ILE C C 173.5 0.05 1 587 . 64 ILE CA C 60.28 0.05 1 588 . 64 ILE CB C 37.96 0.05 1 589 . 64 ILE N N 130.667 0.05 1 590 . 65 ASP HA H 5.077 0.02 1 591 . 65 ASP HB2 H 2.823 0.02 2 592 . 65 ASP HB3 H 2.522 0.02 2 593 . 65 ASP CA C 51.48 0.05 1 594 . 65 ASP CB C 41.15 0.05 1 595 . 66 ARG H H 8.812 0.02 1 596 . 66 ARG CA C 59.92 0.05 1 597 . 66 ARG CB C 31.75 0.05 1 598 . 66 ARG N N 126.988 0.05 1 599 . 68 GLU HA H 4.018 0.02 1 600 . 68 GLU HB2 H 2.267 0.02 2 601 . 68 GLU HB3 H 2.076 0.02 2 602 . 68 GLU C C 178 0.05 1 603 . 68 GLU CA C 58.51 0.05 1 604 . 68 GLU CB C 29.92 0.05 1 605 . 69 LEU H H 7.749 0.02 1 606 . 69 LEU HA H 4.065 0.02 1 607 . 69 LEU HB2 H 1.602 0.02 2 608 . 69 LEU HB3 H 1.555 0.02 2 609 . 69 LEU HG H 1.817 0.02 1 610 . 69 LEU HD1 H 0.712 0.02 1 611 . 69 LEU HD2 H 0.77 0.02 1 612 . 69 LEU C C 180.3 0.05 1 613 . 69 LEU CA C 57.86 0.05 1 614 . 69 LEU CB C 43.93 0.05 1 615 . 69 LEU CD1 C 26.42 0.05 1 616 . 69 LEU CD2 C 23.53 0.05 1 617 . 69 LEU N N 116.56 0.05 1 618 . 70 CYS H H 8.591 0.02 1 619 . 70 CYS HA H 4.598 0.02 1 620 . 70 CYS HB2 H 4.072 0.02 2 621 . 70 CYS HB3 H 2.639 0.02 2 622 . 70 CYS C C 174.7 0.05 1 623 . 70 CYS CA C 54.59 0.05 1 624 . 70 CYS CB C 48.84 0.05 1 625 . 70 CYS N N 112.266 0.05 1 626 . 71 GLY H H 7.933 0.02 1 627 . 71 GLY HA2 H 3.957 0.02 2 628 . 71 GLY HA3 H 3.864 0.02 2 629 . 71 GLY CA C 47.24 0.05 1 630 . 71 GLY N N 113.21 0.05 1 631 . 72 ARG HA H 4.447 0.02 1 632 . 72 ARG HB2 H 2.049 0.02 2 633 . 72 ARG HB3 H 1.564 0.02 2 634 . 72 ARG HD2 H 3.113 0.02 1 635 . 72 ARG HD3 H 3.113 0.02 1 636 . 72 ARG C C 176.5 0.05 1 637 . 72 ARG CA C 54.08 0.05 1 638 . 72 ARG CB C 28.86 0.05 1 639 . 73 SER H H 7.749 0.02 1 640 . 73 SER HA H 4.29 0.02 1 641 . 73 SER HB2 H 4.015 0.02 1 642 . 73 SER HB3 H 4.015 0.02 1 643 . 73 SER CA C 59.22 0.05 1 644 . 73 SER CB C 64.19 0.05 1 645 . 73 SER N N 115.733 0.05 1 646 . 74 ALA HA H 4.078 0.02 1 647 . 74 ALA HB H 1.428 0.02 1 648 . 74 ALA C C 177.9 0.05 1 649 . 74 ALA CA C 54.82 0.05 1 650 . 74 ALA CB C 18.64 0.05 1 651 . 75 GLU H H 7.926 0.02 1 652 . 75 GLU HA H 4.447 0.02 1 653 . 75 GLU HB2 H 2.127 0.02 2 654 . 75 GLU HB3 H 1.861 0.02 2 655 . 75 GLU C C 175 0.05 1 656 . 75 GLU CA C 54.79 0.05 1 657 . 75 GLU CB C 31.59 0.05 1 658 . 75 GLU N N 115.758 0.05 1 659 . 76 CYS HA H 4.974 0.02 1 660 . 76 CYS HB2 H 2.975 0.02 2 661 . 76 CYS HB3 H 2.665 0.02 2 662 . 76 CYS C C 172.1 0.05 1 663 . 76 CYS CA C 54.99 0.05 1 664 . 76 CYS CB C 37.69 0.05 1 665 . 77 SER H H 8.599 0.02 1 666 . 77 SER HA H 5.321 0.02 1 667 . 77 SER HB2 H 3.521 0.02 2 668 . 77 SER HB3 H 3.391 0.02 2 669 . 77 SER C C 172.7 0.05 1 670 . 77 SER CA C 56.78 0.05 1 671 . 77 SER CB C 66.5 0.05 1 672 . 77 SER N N 123.899 0.05 1 673 . 78 ILE H H 9.02 0.02 1 674 . 78 ILE HA H 4.13 0.02 1 675 . 78 ILE HB H 1.482 0.02 1 676 . 78 ILE HG2 H 0.728 0.02 1 677 . 78 ILE HD1 H 0.598 0.02 1 678 . 78 ILE C C 174.6 0.05 1 679 . 78 ILE CA C 60.31 0.05 1 680 . 78 ILE CB C 40.81 0.05 1 681 . 78 ILE CG2 C 17.78 0.05 1 682 . 78 ILE CD1 C 14.92 0.05 1 683 . 78 ILE N N 122.463 0.05 1 684 . 79 HIS H H 8.947 0.02 1 685 . 79 HIS HA H 4.993 0.02 1 686 . 79 HIS HB2 H 3.028 0.02 2 687 . 79 HIS HB3 H 2.961 0.02 2 688 . 79 HIS HD2 H 6.887 0.02 1 689 . 79 HIS C C 174.9 0.05 1 690 . 79 HIS CA C 55.89 0.05 1 691 . 79 HIS CB C 31.6 0.05 1 692 . 79 HIS N N 126.644 0.05 1 693 . 80 LEU H H 9.187 0.02 1 694 . 80 LEU HA H 4.899 0.02 1 695 . 80 LEU HB2 H 1.436 0.02 2 696 . 80 LEU HB3 H 1.259 0.02 2 697 . 80 LEU HD1 H 0.532 0.02 1 698 . 80 LEU HD2 H 0.596 0.02 1 699 . 80 LEU C C 175.6 0.05 1 700 . 80 LEU CA C 53.45 0.05 1 701 . 80 LEU CB C 45.08 0.05 1 702 . 80 LEU CD1 C 26.43 0.05 1 703 . 80 LEU CD2 C 24.39 0.05 1 704 . 80 LEU N N 124.472 0.05 1 705 . 81 GLU H H 8.752 0.02 1 706 . 81 GLU HA H 4.87 0.02 1 707 . 81 GLU HB2 H 1.791 0.02 1 708 . 81 GLU HB3 H 1.791 0.02 1 709 . 81 GLU HG2 H 2.024 0.02 1 710 . 81 GLU HG3 H 2.024 0.02 1 711 . 81 GLU C C 174.9 0.05 1 712 . 81 GLU CA C 55.11 0.05 1 713 . 81 GLU CB C 32.09 0.05 1 714 . 81 GLU N N 123.252 0.05 1 715 . 82 VAL H H 8.899 0.02 1 716 . 82 VAL HA H 4.471 0.02 1 717 . 82 VAL HB H 1.817 0.02 1 718 . 82 VAL HG1 H 0.379 0.02 1 719 . 82 VAL HG2 H 0.657 0.02 1 720 . 82 VAL C C 173.9 0.05 1 721 . 82 VAL CA C 60.79 0.05 1 722 . 82 VAL CB C 33.37 0.05 1 723 . 82 VAL CG1 C 22.45 0.05 1 724 . 82 VAL CG2 C 22.02 0.05 1 725 . 82 VAL N N 125.247 0.05 1 726 . 83 ILE H H 8.606 0.02 1 727 . 83 ILE HA H 4.877 0.02 1 728 . 83 ILE HB H 1.307 0.02 1 729 . 83 ILE HG12 H 0.8758 0.02 1 730 . 83 ILE HG13 H 0.8758 0.02 1 731 . 83 ILE HG2 H 0.681 0.02 1 732 . 83 ILE HD1 H 0.661 0.02 1 733 . 83 ILE C C 174.7 0.05 1 734 . 83 ILE CA C 60.7 0.05 1 735 . 83 ILE CB C 41.78 0.05 1 736 . 83 ILE CG2 C 18.88 0.05 1 737 . 83 ILE CD1 C 14.93 0.05 1 738 . 83 ILE N N 126.942 0.05 1 739 . 84 VAL H H 8.162 0.02 1 740 . 84 VAL HA H 4.553 0.02 1 741 . 84 VAL HB H 2.221 0.02 1 742 . 84 VAL HG1 H 1.034 0.02 1 743 . 84 VAL HG2 H 1.006 0.02 1 744 . 84 VAL C C 172.9 0.05 1 745 . 84 VAL CA C 58.99 0.05 1 746 . 84 VAL CB C 36.27 0.05 1 747 . 84 VAL CG1 C 24.69 0.05 1 748 . 84 VAL CG2 C 21.22 0.05 1 749 . 84 VAL N N 116.685 0.05 1 750 . 85 ASP H H 9.177 0.02 1 751 . 85 ASP HA H 4.76 0.02 1 752 . 85 ASP HB2 H 2.466 0.02 2 753 . 85 ASP HB3 H 2.213 0.02 2 754 . 85 ASP C C 176.7 0.05 1 755 . 85 ASP CA C 52.59 0.05 1 756 . 85 ASP CB C 45.34 0.05 1 757 . 85 ASP N N 119.736 0.05 1 758 . 86 ARG H H 9.024 0.02 1 759 . 86 ARG HA H 3.846 0.02 1 760 . 86 ARG HB2 H 1.831 0.02 2 761 . 86 ARG HB3 H 1.487 0.02 2 762 . 86 ARG HD2 H 3.174 0.02 1 763 . 86 ARG HD3 H 3.174 0.02 1 764 . 86 ARG C C 173.6 0.05 1 765 . 86 ARG CA C 56.33 0.05 1 766 . 86 ARG CB C 28.46 0.05 1 767 . 86 ARG N N 112.946 0.05 1 768 . 87 PRO HA H 4.422 0.02 1 769 . 87 PRO HB2 H 2.063 0.02 2 770 . 87 PRO HB3 H 1.979 0.02 2 771 . 87 PRO HD2 H 3.272 0.02 1 772 . 87 PRO HD3 H 3.272 0.02 1 773 . 87 PRO C C 175.1 0.05 1 774 . 87 PRO CA C 62.98 0.05 1 775 . 87 PRO CB C 34.78 0.05 1 776 . 88 LEU H H 7.826 0.02 1 777 . 88 LEU HA H 5.209 0.02 1 778 . 88 LEU HB2 H 1.612 0.02 2 779 . 88 LEU HB3 H 1.467 0.02 2 780 . 88 LEU HG H 1.286 0.02 1 781 . 88 LEU HD1 H 0.799 0.02 1 782 . 88 LEU HD2 H 0.777 0.02 1 783 . 88 LEU C C 177.9 0.05 1 784 . 88 LEU CA C 55.42 0.05 1 785 . 88 LEU CB C 41.91 0.05 1 786 . 88 LEU CG C 27.41 0.05 1 787 . 88 LEU CD1 C 23.86 0.05 1 788 . 88 LEU CD2 C 26.06 0.05 1 789 . 88 LEU N N 117.995 0.05 1 790 . 89 GLN H H 9.02 0.02 1 791 . 89 GLN HA H 4.199 0.02 1 792 . 89 GLN HB2 H 1.634 0.02 2 793 . 89 GLN HB3 H 1.383 0.02 2 794 . 89 GLN HG2 H 1.978 0.02 2 795 . 89 GLN HG3 H 1.794 0.02 2 796 . 89 GLN C C 172 0.05 1 797 . 89 GLN CA C 55.71 0.05 1 798 . 89 GLN CB C 34.47 0.05 1 799 . 89 GLN N N 128.862 0.05 1 800 . 90 VAL H H 7.515 0.02 1 801 . 90 VAL HA H 4.734 0.02 1 802 . 90 VAL HB H 1.603 0.02 1 803 . 90 VAL HG1 H 0.563 0.02 1 804 . 90 VAL HG2 H 0.72 0.02 1 805 . 90 VAL C C 175.3 0.05 1 806 . 90 VAL CA C 60.38 0.05 1 807 . 90 VAL CB C 34.23 0.05 1 808 . 90 VAL CG1 C 21.32 0.05 1 809 . 90 VAL CG2 C 21.11 0.05 1 810 . 90 VAL N N 119.457 0.05 1 811 . 91 PHE H H 9.461 0.02 1 812 . 91 PHE HA H 4.905 0.02 1 813 . 91 PHE HB2 H 2.942 0.02 2 814 . 91 PHE HB3 H 2.529 0.02 2 815 . 91 PHE HD1 H 7.039 0.02 1 816 . 91 PHE HD2 H 7.039 0.02 1 817 . 91 PHE HE1 H 7.114 0.02 1 818 . 91 PHE HE2 H 7.114 0.02 1 819 . 91 PHE C C 174.2 0.05 1 820 . 91 PHE CA C 55.26 0.05 1 821 . 91 PHE CB C 42.5 0.05 1 822 . 91 PHE N N 126.13 0.05 1 823 . 92 HIS H H 8.788 0.02 1 824 . 92 HIS HA H 5.147 0.02 1 825 . 92 HIS HB2 H 3.079 0.02 2 826 . 92 HIS HB3 H 2.955 0.02 2 827 . 92 HIS HD2 H 6.937 0.02 1 828 . 92 HIS C C 174.5 0.05 1 829 . 92 HIS CA C 56.26 0.05 1 830 . 92 HIS CB C 32.78 0.05 1 831 . 92 HIS N N 121.206 0.05 1 832 . 93 VAL H H 8.619 0.02 1 833 . 93 VAL HA H 4.508 0.02 1 834 . 93 VAL HB H 1.706 0.02 1 835 . 93 VAL HG2 H 0.684 0.02 1 836 . 93 VAL C C 173.2 0.05 1 837 . 93 VAL CA C 60.35 0.05 1 838 . 93 VAL CB C 35.49 0.05 1 839 . 93 VAL CG2 C 21.58 0.05 1 840 . 93 VAL N N 124.282 0.05 1 841 . 94 GLU H H 8.302 0.02 1 842 . 94 GLU HA H 4.786 0.02 1 843 . 94 GLU HB2 H 1.783 0.02 2 844 . 94 GLU HB3 H 1.674 0.02 2 845 . 94 GLU C C 174.3 0.05 1 846 . 94 GLU CA C 54.46 0.05 1 847 . 94 GLU CB C 32.39 0.05 1 848 . 94 GLU N N 127.527 0.05 1 849 . 95 VAL H H 8.938 0.02 1 850 . 95 VAL HA H 4.32 0.02 1 851 . 95 VAL HB H 1.921 0.02 1 852 . 95 VAL HG2 H 0.623 0.02 1 853 . 95 VAL C C 174.9 0.05 1 854 . 95 VAL CA C 60.17 0.05 1 855 . 95 VAL CB C 32.66 0.05 1 856 . 95 VAL CG2 C 21.31 0.05 1 857 . 95 VAL N N 125.139 0.05 1 858 . 96 GLU H H 9.002 0.02 1 859 . 96 GLU HA H 4.424 0.02 1 860 . 96 GLU HB2 H 2.082 0.02 2 861 . 96 GLU HB3 H 2.021 0.02 2 862 . 96 GLU HG2 H 2.257 0.02 1 863 . 96 GLU HG3 H 2.257 0.02 1 864 . 96 GLU C C 174.6 0.05 1 865 . 96 GLU CA C 56.34 0.05 1 866 . 96 GLU CB C 31.01 0.05 1 867 . 96 GLU N N 130.215 0.05 1 868 . 97 VAL H H 8.417 0.02 1 869 . 97 VAL HA H 4.536 0.02 1 870 . 97 VAL HB H 1.554 0.02 1 871 . 97 VAL HG1 H 0.562 0.02 1 872 . 97 VAL HG2 H 0.637 0.02 1 873 . 97 VAL C C 176.9 0.05 1 874 . 97 VAL CA C 60.72 0.05 1 875 . 97 VAL CB C 32.6 0.05 1 876 . 97 VAL CG1 C 22.51 0.05 1 877 . 97 VAL CG2 C 20.66 0.05 1 878 . 97 VAL N N 126.193 0.05 1 879 . 98 ARG H H 9.441 0.02 1 880 . 98 ARG HA H 4.298 0.02 1 881 . 98 ARG HB2 H 1.725 0.02 2 882 . 98 ARG HB3 H 1.533 0.02 2 883 . 98 ARG HG2 H 1.248 0.02 1 884 . 98 ARG HG3 H 1.248 0.02 1 885 . 98 ARG HD2 H 3.057 0.02 1 886 . 98 ARG HD3 H 3.057 0.02 1 887 . 98 ARG C C 175.9 0.05 1 888 . 98 ARG CA C 56.06 0.05 1 889 . 98 ARG CB C 31 0.05 1 890 . 98 ARG N N 129.13 0.05 1 891 . 99 ASP H H 8.883 0.02 1 892 . 99 ASP HA H 4.45 0.02 1 893 . 99 ASP HB2 H 2.467 0.02 2 894 . 99 ASP HB3 H 2.266 0.02 2 895 . 99 ASP C C 176.6 0.05 1 896 . 99 ASP CA C 55.42 0.05 1 897 . 99 ASP CB C 42.25 0.05 1 898 . 99 ASP N N 121.934 0.05 1 899 . 100 ILE H H 8.986 0.02 1 900 . 100 ILE HA H 4.657 0.02 1 901 . 100 ILE C C 177.2 0.05 1 902 . 100 ILE CA C 59.62 0.05 1 903 . 100 ILE CB C 40.03 0.05 1 904 . 100 ILE N N 120.276 0.05 1 905 . 101 ASN H H 7.677 0.02 1 906 . 101 ASN CA C 61.18 0.05 1 907 . 101 ASN ND2 N 114.997 0.05 1 908 . 102 ASP HA H 4.516 0.02 1 909 . 102 ASP HB2 H 2.784 0.02 2 910 . 102 ASP HB3 H 2.417 0.02 2 911 . 102 ASP C C 174.7 0.05 1 912 . 102 ASP CA C 52.89 0.05 1 913 . 102 ASP CB C 39.7 0.05 1 914 . 103 ASN H H 7.891 0.02 1 915 . 103 ASN HA H 4.377 0.02 1 916 . 103 ASN HB2 H 2.729 0.02 2 917 . 103 ASN HB3 H 2.616 0.02 2 918 . 103 ASN CA C 54.95 0.05 1 919 . 103 ASN CB C 40.24 0.05 1 920 . 103 ASN N N 123.427 0.05 1 stop_ save_