data_16507 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of mouse Par3-PDZ3 in complex with VE-Cadherin C-terminus ; _BMRB_accession_number 16507 _BMRB_flat_file_name bmr16507.str _Entry_type original _Submission_date 2009-09-22 _Accession_date 2009-09-22 _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 Volkman B. F. . 2 Tyler R. C. . 3 Peterson F. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 697 "13C chemical shifts" 499 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-23 update BMRB 'completed entry citation' 2010-01-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Distal interactions within the par3-VE-cadherin complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20047332 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tyler Robert C. . 2 Peterson Francis C. . 3 Volkman Brian F. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 951 _Page_last 957 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MmPar3 PDZ3, MmVE-Cadherin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MmPar3 PDZ3' $MmPar3_PDZ3 MmVE-Cadherin $MmVE-Cadherin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MmPar3_PDZ3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MmPar3_PDZ3 _Molecular_mass 11905.506 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GSDGTREFLTFEVPLNDSGS AGLGVSVKGNRSKENHADLG IFVKSIINGGAASKDGRLRV NDQLIAVNGESLLGKANQEA METLRRSMSTEGNKRGMIQL IVARRISRCNE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASP 4 GLY 5 THR 6 ARG 7 GLU 8 PHE 9 LEU 10 THR 11 PHE 12 GLU 13 VAL 14 PRO 15 LEU 16 ASN 17 ASP 18 SER 19 GLY 20 SER 21 ALA 22 GLY 23 LEU 24 GLY 25 VAL 26 SER 27 VAL 28 LYS 29 GLY 30 ASN 31 ARG 32 SER 33 LYS 34 GLU 35 ASN 36 HIS 37 ALA 38 ASP 39 LEU 40 GLY 41 ILE 42 PHE 43 VAL 44 LYS 45 SER 46 ILE 47 ILE 48 ASN 49 GLY 50 GLY 51 ALA 52 ALA 53 SER 54 LYS 55 ASP 56 GLY 57 ARG 58 LEU 59 ARG 60 VAL 61 ASN 62 ASP 63 GLN 64 LEU 65 ILE 66 ALA 67 VAL 68 ASN 69 GLY 70 GLU 71 SER 72 LEU 73 LEU 74 GLY 75 LYS 76 ALA 77 ASN 78 GLN 79 GLU 80 ALA 81 MET 82 GLU 83 THR 84 LEU 85 ARG 86 ARG 87 SER 88 MET 89 SER 90 THR 91 GLU 92 GLY 93 ASN 94 LYS 95 ARG 96 GLY 97 MET 98 ILE 99 GLN 100 LEU 101 ILE 102 VAL 103 ALA 104 ARG 105 ARG 106 ILE 107 SER 108 ARG 109 CYS 110 ASN 111 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 2K1Z "Solution Structure Of Par-3 Pdz3" 93.69 104 100.00 100.00 1.22e-65 PDB 2K20 "Solution Structure Of Par-3 Pdz3 In Complex With Pten Peptide" 93.69 104 100.00 100.00 1.22e-65 PDB 2KOH "Nmr Structure Of Mouse Par3-Pdz3 In Complex With Ve-Cadherin C-Terminus" 100.00 111 100.00 100.00 1.47e-71 REF XP_009513481 "PREDICTED: partitioning defective 3 homolog, partial [Phalacrocorax carbo]" 98.20 625 97.25 99.08 8.48e-65 REF XP_009571943 "PREDICTED: partitioning defective 3 homolog [Fulmarus glacialis]" 98.20 550 97.25 99.08 5.18e-65 stop_ save_ save_MmVE-Cadherin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MmVE-Cadherin _Molecular_mass 1821.067 _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence MLAELYGSDPQEELII loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 144 MET 2 145 LEU 3 146 ALA 4 147 GLU 5 148 LEU 6 149 TYR 7 150 GLY 8 151 SER 9 152 ASP 10 153 PRO 11 154 GLN 12 155 GLU 13 156 GLU 14 157 LEU 15 158 ILE 16 159 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KOH "Nmr Structure Of Mouse Par3-Pdz3 In Complex With Ve-Cadherin C-Terminus" 100.00 16 100.00 100.00 6.06e-01 DBJ BAA22617 "cadherin-5 [Mus musculus]" 100.00 784 100.00 100.00 9.85e-01 DBJ BAE39672 "unnamed protein product [Mus musculus]" 100.00 784 100.00 100.00 9.58e-01 EMBL CAA58782 "vascular endothelial-cadherin [Mus musculus]" 100.00 784 100.00 100.00 9.85e-01 GB AAH54790 "Cadherin 5 [Mus musculus]" 100.00 784 100.00 100.00 9.85e-01 GB EDL11198 "cadherin 5 [Mus musculus]" 100.00 784 100.00 100.00 9.85e-01 GB EDL87251 "cadherin 5 (predicted) [Rattus norvegicus]" 100.00 776 100.00 100.00 1.05e+00 PRF 2208309A cadherin:ISOTYPE=VE 100.00 783 100.00 100.00 1.02e+00 REF NP_001100877 "cadherin-5 [Rattus norvegicus]" 100.00 776 100.00 100.00 1.05e+00 REF NP_033998 "cadherin-5 precursor [Mus musculus]" 100.00 784 100.00 100.00 9.85e-01 REF XP_006530693 "PREDICTED: cadherin-5 isoform X1 [Mus musculus]" 100.00 784 100.00 100.00 9.85e-01 SP P55284 "RecName: Full=Cadherin-5; AltName: Full=Vascular endothelial cadherin; Short=VE-cadherin; AltName: CD_antigen=CD144; Flags: Pre" 100.00 784 100.00 100.00 9.85e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $MmVE-Cadherin Mouse 10090 Eukaryota Metazoa Mus musculus VE-Cadherin $MmPar3_PDZ3 Mouse 10090 Eukaryota Metazoa Mus musculus Par3 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 $MmVE-Cadherin 'recombinant technology' . Escherichia coli SG130099[pREP4] pQE30-SMT $MmPar3_PDZ3 'recombinant technology' . Escherichia coli SG130099[pREP4] pQE30-8HT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM mPar3 PDZ3 (581-689) U-15N/13C, 2.0 mM VE-Cadherin (769-784), 20 mM sodium phosphate, 50 mM sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MmPar3_PDZ3 1 mM '[U-100% 13C; U-100% 15N]' $MmVE-Cadherin 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM VE-Cadherin (769-784) U-15N/13C, 1.0 mM mPar3 PDZ3 (581-689), 20 mM sodium phosphate, 50 mM sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MmVE-Cadherin 1 mM '[U-100% 13C; U-100% 15N]' $MmPar3_PDZ3 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium chloride' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_2 save_ save_3D_13C-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_2 save_ save_3D_13C-separated_NOESY_(AROMATIC)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_2 save_ save_3D_13C-F1-filtered_13C-F3-separated_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-F1-filtered_13C-F3-separated_NOESY _Sample_label $sample_2 save_ save_3D_13C-F1-filtered_13C-F3-separated_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-F1-filtered_13C-F3-separated_NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 53 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MmPar3 PDZ3' _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 SER H H 8.485 0.02 1 2 2 2 SER N N 126.349 0.1 1 3 3 3 ASP HA H 4.682 0.02 1 4 3 3 ASP HB2 H 2.755 0.02 2 5 3 3 ASP HB3 H 2.755 0.02 2 6 3 3 ASP C C 176.871 0.1 1 7 3 3 ASP CA C 54.502 0.1 1 8 3 3 ASP CB C 41.621 0.1 1 9 4 4 GLY H H 8.391 0.02 1 10 4 4 GLY HA2 H 4.029 0.02 2 11 4 4 GLY HA3 H 4.029 0.02 2 12 4 4 GLY C C 174.521 0.1 1 13 4 4 GLY CA C 45.725 0.1 1 14 4 4 GLY N N 109.285 0.1 1 15 5 5 THR H H 8.274 0.02 1 16 5 5 THR HA H 4.393 0.02 1 17 5 5 THR HB H 4.222 0.02 1 18 5 5 THR HG2 H 1.199 0.02 1 19 5 5 THR C C 174.504 0.1 1 20 5 5 THR CA C 62.845 0.1 1 21 5 5 THR CB C 70.409 0.1 1 22 5 5 THR CG2 C 21.879 0.1 1 23 5 5 THR N N 113.630 0.1 1 24 6 6 ARG H H 8.299 0.02 1 25 6 6 ARG HA H 4.918 0.02 1 26 6 6 ARG HB2 H 1.364 0.02 2 27 6 6 ARG HB3 H 1.520 0.02 2 28 6 6 ARG HD2 H 3.086 0.02 2 29 6 6 ARG HD3 H 2.941 0.02 2 30 6 6 ARG HE H 7.378 0.02 1 31 6 6 ARG HG2 H 1.350 0.02 2 32 6 6 ARG HG3 H 1.350 0.02 2 33 6 6 ARG C C 174.439 0.1 1 34 6 6 ARG CA C 55.341 0.1 1 35 6 6 ARG CB C 33.722 0.1 1 36 6 6 ARG CD C 44.497 0.1 1 37 6 6 ARG CG C 27.472 0.1 1 38 6 6 ARG N N 122.646 0.1 1 39 6 6 ARG NE N 117.670 0.1 1 40 7 7 GLU H H 8.753 0.02 1 41 7 7 GLU HA H 4.568 0.02 1 42 7 7 GLU HB2 H 1.836 0.02 2 43 7 7 GLU HB3 H 1.836 0.02 2 44 7 7 GLU HG2 H 2.086 0.02 2 45 7 7 GLU HG3 H 2.086 0.02 2 46 7 7 GLU C C 174.618 0.1 1 47 7 7 GLU CA C 54.400 0.1 1 48 7 7 GLU CB C 32.787 0.1 1 49 7 7 GLU CG C 35.840 0.1 1 50 7 7 GLU N N 121.115 0.1 1 51 8 8 PHE H H 8.533 0.02 1 52 8 8 PHE HA H 5.610 0.02 1 53 8 8 PHE HB2 H 2.872 0.02 2 54 8 8 PHE HB3 H 2.686 0.02 2 55 8 8 PHE HD1 H 7.070 0.02 1 56 8 8 PHE HD2 H 7.070 0.02 1 57 8 8 PHE HE1 H 7.129 0.02 1 58 8 8 PHE HE2 H 7.129 0.02 1 59 8 8 PHE HZ H 7.122 0.02 1 60 8 8 PHE C C 176.000 0.1 1 61 8 8 PHE CA C 56.130 0.1 1 62 8 8 PHE CB C 40.062 0.1 1 63 8 8 PHE CD1 C 131.271 0.1 1 64 8 8 PHE CE1 C 131.271 0.1 1 65 8 8 PHE CZ C 129.200 0.1 1 66 8 8 PHE N N 121.855 0.1 1 67 9 9 LEU H H 8.960 0.02 1 68 9 9 LEU HA H 4.596 0.02 1 69 9 9 LEU HB2 H 1.020 0.02 2 70 9 9 LEU HB3 H 1.020 0.02 2 71 9 9 LEU HD1 H 0.848 0.02 2 72 9 9 LEU HD2 H 0.781 0.02 2 73 9 9 LEU HG H 1.360 0.02 1 74 9 9 LEU C C 174.570 0.1 1 75 9 9 LEU CA C 54.149 0.1 1 76 9 9 LEU CB C 45.778 0.1 1 77 9 9 LEU CD1 C 24.051 0.1 1 78 9 9 LEU CD2 C 26.119 0.1 1 79 9 9 LEU CG C 27.774 0.1 1 80 9 9 LEU N N 125.295 0.1 1 81 10 10 THR H H 8.079 0.02 1 82 10 10 THR HA H 4.875 0.02 1 83 10 10 THR HB H 3.847 0.02 1 84 10 10 THR HG2 H 0.980 0.02 1 85 10 10 THR C C 174.031 0.1 1 86 10 10 THR CA C 61.370 0.1 1 87 10 10 THR CB C 70.409 0.1 1 88 10 10 THR CG2 C 20.742 0.1 1 89 10 10 THR N N 116.552 0.1 1 90 11 11 PHE H H 9.119 0.02 1 91 11 11 PHE HA H 5.084 0.02 1 92 11 11 PHE HB2 H 2.725 0.02 2 93 11 11 PHE HB3 H 3.140 0.02 2 94 11 11 PHE HD1 H 6.916 0.02 1 95 11 11 PHE HD2 H 6.916 0.02 1 96 11 11 PHE HE1 H 7.105 0.02 1 97 11 11 PHE HE2 H 7.105 0.02 1 98 11 11 PHE C C 174.129 0.1 1 99 11 11 PHE CA C 54.222 0.1 1 100 11 11 PHE CB C 42.348 0.1 1 101 11 11 PHE CD1 C 131.012 0.1 1 102 11 11 PHE CE1 C 131.012 0.1 1 103 11 11 PHE N N 125.475 0.1 1 104 12 12 GLU H H 8.406 0.02 1 105 12 12 GLU HA H 4.993 0.02 1 106 12 12 GLU HB2 H 2.043 0.02 2 107 12 12 GLU HB3 H 1.929 0.02 2 108 12 12 GLU HG2 H 2.230 0.02 2 109 12 12 GLU HG3 H 2.047 0.02 2 110 12 12 GLU C C 175.239 0.1 1 111 12 12 GLU CA C 55.722 0.1 1 112 12 12 GLU CB C 29.461 0.1 1 113 12 12 GLU CG C 36.991 0.1 1 114 12 12 GLU N N 123.476 0.1 1 115 13 13 VAL H H 8.947 0.02 1 116 13 13 VAL HA H 4.386 0.02 1 117 13 13 VAL HB H 1.952 0.02 1 118 13 13 VAL HG1 H 0.722 0.02 2 119 13 13 VAL HG2 H 0.828 0.02 2 120 13 13 VAL CA C 59.987 0.1 1 121 13 13 VAL CB C 34.426 0.1 1 122 13 13 VAL CG1 C 21.14 0.1 1 123 13 13 VAL CG2 C 21.14 0.1 1 124 13 13 VAL N N 127.415 0.1 1 125 14 14 PRO HA H 4.757 0.02 1 126 14 14 PRO HB2 H 1.898 0.02 2 127 14 14 PRO HB3 H 2.329 0.02 2 128 14 14 PRO HD2 H 3.822 0.02 2 129 14 14 PRO HD3 H 4.178 0.02 2 130 14 14 PRO HG2 H 1.950 0.02 2 131 14 14 PRO HG3 H 2.186 0.02 2 132 14 14 PRO C C 176.871 0.1 1 133 14 14 PRO CA C 63.009 0.1 1 134 14 14 PRO CB C 32.683 0.1 1 135 14 14 PRO CD C 52.221 0.1 1 136 14 14 PRO CG C 27.954 0.1 1 137 15 15 LEU H H 8.014 0.02 1 138 15 15 LEU HA H 4.394 0.02 1 139 15 15 LEU HB2 H 1.453 0.02 2 140 15 15 LEU HB3 H 1.523 0.02 2 141 15 15 LEU HD1 H 0.634 0.02 2 142 15 15 LEU HD2 H 0.733 0.02 2 143 15 15 LEU C C 177.246 0.1 1 144 15 15 LEU CA C 53.922 0.1 1 145 15 15 LEU CB C 42.972 0.1 1 146 15 15 LEU CD1 C 23.327 0.1 1 147 15 15 LEU CD2 C 25.809 0.1 1 148 15 15 LEU N N 122.121 0.1 1 149 16 16 ASN H H 8.504 0.02 1 150 16 16 ASN HA H 4.692 0.02 1 151 16 16 ASN HB2 H 2.892 0.02 2 152 16 16 ASN HB3 H 2.892 0.02 2 153 16 16 ASN HD21 H 7.638 0.02 2 154 16 16 ASN HD22 H 6.832 0.02 2 155 16 16 ASN C C 175.679 0.1 1 156 16 16 ASN CA C 53.764 0.1 1 157 16 16 ASN CB C 39.230 0.1 1 158 16 16 ASN N N 118.347 0.1 1 159 16 16 ASN ND2 N 113.045 0.1 1 160 17 17 ASP H H 8.505 0.02 1 161 17 17 ASP HA H 4.571 0.02 1 162 17 17 ASP HB2 H 2.699 0.02 2 163 17 17 ASP HB3 H 2.699 0.02 2 164 17 17 ASP C C 176.446 0.1 1 165 17 17 ASP CA C 55.163 0.1 1 166 17 17 ASP CB C 41.309 0.1 1 167 17 17 ASP N N 120.968 0.1 1 168 18 18 SER H H 8.132 0.02 1 169 18 18 SER HA H 4.416 0.02 1 170 18 18 SER HB2 H 3.923 0.02 2 171 18 18 SER HB3 H 3.923 0.02 2 172 18 18 SER C C 175.190 0.1 1 173 18 18 SER CA C 58.693 0.1 1 174 18 18 SER CB C 64.381 0.1 1 175 18 18 SER N N 114.599 0.1 1 176 19 19 GLY H H 8.401 0.02 1 177 19 19 GLY HA2 H 3.915 0.02 2 178 19 19 GLY HA3 H 4.093 0.02 2 179 19 19 GLY C C 174.684 0.1 1 180 19 19 GLY CA C 46.074 0.1 1 181 19 19 GLY N N 110.436 0.1 1 182 20 20 SER H H 8.160 0.02 1 183 20 20 SER HA H 4.433 0.02 1 184 20 20 SER HB2 H 3.864 0.02 2 185 20 20 SER HB3 H 3.864 0.02 2 186 20 20 SER C C 174.276 0.1 1 187 20 20 SER CA C 58.369 0.1 1 188 20 20 SER CB C 64.173 0.1 1 189 20 20 SER N N 116.477 0.1 1 190 21 21 ALA H H 8.307 0.02 1 191 21 21 ALA HA H 4.408 0.02 1 192 21 21 ALA HB H 1.394 0.02 1 193 21 21 ALA C C 177.850 0.1 1 194 21 21 ALA CA C 52.645 0.1 1 195 21 21 ALA CB C 20.003 0.1 1 196 21 21 ALA N N 125.420 0.1 1 197 22 22 GLY H H 8.169 0.02 1 198 22 22 GLY HA2 H 3.774 0.02 2 199 22 22 GLY HA3 H 4.077 0.02 2 200 22 22 GLY C C 174.896 0.1 1 201 22 22 GLY CA C 45.242 0.1 1 202 22 22 GLY N N 106.928 0.1 1 203 23 23 LEU H H 11.192 0.02 1 204 23 23 LEU HA H 4.200 0.02 1 205 23 23 LEU HB2 H 1.631 0.02 2 206 23 23 LEU HB3 H 1.481 0.02 2 207 23 23 LEU HD1 H 0.810 0.02 2 208 23 23 LEU HD2 H 0.729 0.02 2 209 23 23 LEU C C 177.621 0.1 1 210 23 23 LEU CA C 56.664 0.1 1 211 23 23 LEU CB C 44.115 0.1 1 212 23 23 LEU CD1 C 25.042 0.1 1 213 23 23 LEU CD2 C 25.085 0.1 1 214 23 23 LEU N N 126.878 0.1 1 215 24 24 GLY H H 10.084 0.02 1 216 24 24 GLY HA2 H 4.055 0.02 2 217 24 24 GLY HA3 H 3.864 0.02 2 218 24 24 GLY C C 175.092 0.1 1 219 24 24 GLY CA C 47.692 0.1 1 220 24 24 GLY N N 111.990 0.1 1 221 25 25 VAL H H 8.158 0.02 1 222 25 25 VAL HA H 4.798 0.02 1 223 25 25 VAL HB H 2.002 0.02 1 224 25 25 VAL HG1 H 0.651 0.02 2 225 25 25 VAL HG2 H 0.834 0.02 2 226 25 25 VAL C C 173.574 0.1 1 227 25 25 VAL CA C 59.946 0.1 1 228 25 25 VAL CB C 36.424 0.1 1 229 25 25 VAL CG1 C 22.500 0.1 1 230 25 25 VAL CG2 C 23.327 0.1 1 231 25 25 VAL N N 117.562 0.1 1 232 26 26 SER H H 8.716 0.02 1 233 26 26 SER HA H 5.625 0.02 1 234 26 26 SER HB2 H 3.718 0.02 2 235 26 26 SER HB3 H 3.718 0.02 2 236 26 26 SER C C 175.353 0.1 1 237 26 26 SER CA C 56.333 0.1 1 238 26 26 SER CB C 65.628 0.1 1 239 26 26 SER N N 118.413 0.1 1 240 27 27 VAL H H 9.366 0.02 1 241 27 27 VAL HA H 5.319 0.02 1 242 27 27 VAL HB H 1.942 0.02 1 243 27 27 VAL HG1 H 0.786 0.02 2 244 27 27 VAL HG2 H 0.754 0.02 2 245 27 27 VAL C C 173.851 0.1 1 246 27 27 VAL CA C 59.056 0.1 1 247 27 27 VAL CB C 35.281 0.1 1 248 27 27 VAL CG1 C 19.501 0.1 1 249 27 27 VAL CG2 C 22.500 0.1 1 250 27 27 VAL N N 120.266 0.1 1 251 28 28 LYS H H 8.907 0.02 1 252 28 28 LYS HA H 4.939 0.02 1 253 28 28 LYS HB2 H 1.726 0.02 2 254 28 28 LYS HB3 H 1.726 0.02 2 255 28 28 LYS HD2 H 1.613 0.02 2 256 28 28 LYS HD3 H 1.613 0.02 2 257 28 28 LYS HE2 H 2.977 0.02 2 258 28 28 LYS HE3 H 2.977 0.02 2 259 28 28 LYS HG2 H 1.551 0.02 2 260 28 28 LYS HG3 H 1.370 0.02 2 261 28 28 LYS C C 175.516 0.1 1 262 28 28 LYS CA C 55.087 0.1 1 263 28 28 LYS CB C 37.775 0.1 1 264 28 28 LYS CD C 29.945 0.1 1 265 28 28 LYS CE C 42.191 0.1 1 266 28 28 LYS CG C 24.377 0.1 1 267 28 28 LYS N N 119.239 0.1 1 268 29 29 GLY H H 9.018 0.02 1 269 29 29 GLY HA2 H 5.076 0.02 2 270 29 29 GLY HA3 H 3.521 0.02 2 271 29 29 GLY C C 173.264 0.1 1 272 29 29 GLY CA C 45.427 0.1 1 273 29 29 GLY N N 112.177 0.1 1 274 30 30 ASN H H 8.715 0.02 1 275 30 30 ASN HA H 5.282 0.02 1 276 30 30 ASN HB2 H 2.423 0.02 2 277 30 30 ASN HB3 H 2.500 0.02 2 278 30 30 ASN HD21 H 6.413 0.02 2 279 30 30 ASN HD22 H 5.934 0.02 2 280 30 30 ASN C C 175.565 0.1 1 281 30 30 ASN CA C 51.627 0.1 1 282 30 30 ASN CB C 41.844 0.1 1 283 30 30 ASN N N 121.014 0.1 1 284 30 30 ASN ND2 N 108.935 0.1 1 285 31 31 ARG H H 8.965 0.02 1 286 31 31 ARG HA H 5.121 0.02 1 287 31 31 ARG HB2 H 1.614 0.02 2 288 31 31 ARG HB3 H 1.614 0.02 2 289 31 31 ARG HD2 H 3.068 0.02 2 290 31 31 ARG HD3 H 3.068 0.02 2 291 31 31 ARG HG2 H 1.473 0.02 2 292 31 31 ARG HG3 H 1.549 0.02 2 293 31 31 ARG C C 175.304 0.1 1 294 31 31 ARG CA C 55.163 0.1 1 295 31 31 ARG CB C 34.553 0.1 1 296 31 31 ARG CD C 43.809 0.1 1 297 31 31 ARG CG C 27.265 0.1 1 298 31 31 ARG N N 124.637 0.1 1 299 32 32 SER H H 8.975 0.02 1 300 32 32 SER HA H 4.511 0.02 1 301 32 32 SER HB2 H 4.112 0.02 2 302 32 32 SER HB3 H 4.015 0.02 2 303 32 32 SER C C 176.642 0.1 1 304 32 32 SER CA C 57.528 0.1 1 305 32 32 SER CB C 64.485 0.1 1 306 32 32 SER N N 117.808 0.1 1 307 33 33 LYS H H 9.020 0.02 1 308 33 33 LYS HA H 4.066 0.02 1 309 33 33 LYS HB2 H 1.810 0.02 2 310 33 33 LYS HB3 H 1.768 0.02 2 311 33 33 LYS HD2 H 1.659 0.02 2 312 33 33 LYS HD3 H 1.659 0.02 2 313 33 33 LYS HE2 H 2.975 0.02 2 314 33 33 LYS HE3 H 2.975 0.02 2 315 33 33 LYS HG2 H 1.431 0.02 2 316 33 33 LYS HG3 H 1.472 0.02 2 317 33 33 LYS C C 177.670 0.1 1 318 33 33 LYS CA C 58.623 0.1 1 319 33 33 LYS CB C 32.532 0.1 1 320 33 33 LYS CD C 29.118 0.1 1 321 33 33 LYS CE C 42.458 0.1 1 322 33 33 LYS CG C 25.063 0.1 1 323 33 33 LYS N N 128.334 0.1 1 324 34 34 GLU H H 8.437 0.02 1 325 34 34 GLU HB2 H 1.888 0.02 2 326 34 34 GLU HB3 H 1.888 0.02 2 327 34 34 GLU CB C 29.896 0.1 1 328 34 34 GLU N N 117.515 0.1 1 329 35 35 ASN HA H 4.693 0.02 1 330 35 35 ASN HB2 H 2.733 0.02 2 331 35 35 ASN HB3 H 2.915 0.02 2 332 35 35 ASN HD21 H 7.475 0.02 2 333 35 35 ASN HD22 H 6.779 0.02 2 334 35 35 ASN C C 175.304 0.1 1 335 35 35 ASN CA C 52.869 0.1 1 336 35 35 ASN CB C 39.022 0.1 1 337 35 35 ASN ND2 N 111.247 0.1 1 338 36 36 HIS H H 7.570 0.02 1 339 36 36 HIS HA H 4.404 0.02 1 340 36 36 HIS HB2 H 3.333 0.02 2 341 36 36 HIS HB3 H 3.333 0.02 2 342 36 36 HIS HD2 H 7.111 0.02 1 343 36 36 HIS HE1 H 8.360 0.02 1 344 36 36 HIS C C 173.411 0.1 1 345 36 36 HIS CA C 56.893 0.1 1 346 36 36 HIS CB C 27.382 0.1 1 347 36 36 HIS CD2 C 119.623 0.1 1 348 36 36 HIS CE1 C 136.965 0.1 1 349 36 36 HIS N N 114.748 0.1 1 350 37 37 ALA H H 7.723 0.02 1 351 37 37 ALA HA H 4.489 0.02 1 352 37 37 ALA HB H 1.320 0.02 1 353 37 37 ALA C C 177.474 0.1 1 354 37 37 ALA CA C 52.156 0.1 1 355 37 37 ALA CB C 20.939 0.1 1 356 37 37 ALA N N 120.948 0.1 1 357 38 38 ASP H H 8.724 0.02 1 358 38 38 ASP HA H 4.629 0.02 1 359 38 38 ASP HB2 H 2.783 0.02 2 360 38 38 ASP HB3 H 2.682 0.02 2 361 38 38 ASP C C 177.523 0.1 1 362 38 38 ASP CA C 56.002 0.1 1 363 38 38 ASP CB C 40.265 0.1 1 364 38 38 ASP N N 123.179 0.1 1 365 39 39 LEU H H 8.688 0.02 1 366 39 39 LEU HA H 4.651 0.02 1 367 39 39 LEU HB2 H 1.406 0.02 2 368 39 39 LEU HB3 H 1.756 0.02 2 369 39 39 LEU HD1 H 0.851 0.02 2 370 39 39 LEU HD2 H 0.726 0.02 2 371 39 39 LEU HG H 1.632 0.02 1 372 39 39 LEU C C 176.560 0.1 1 373 39 39 LEU CA C 54.781 0.1 1 374 39 39 LEU CB C 44.456 0.1 1 375 39 39 LEU CD1 C 22.810 0.1 1 376 39 39 LEU CD2 C 26.013 0.1 1 377 39 39 LEU CG C 26.984 0.1 1 378 39 39 LEU N N 120.914 0.1 1 379 40 40 GLY H H 7.784 0.02 1 380 40 40 GLY HA2 H 3.692 0.02 2 381 40 40 GLY HA3 H 4.639 0.02 2 382 40 40 GLY C C 171.469 0.1 1 383 40 40 GLY CA C 43.487 0.1 1 384 40 40 GLY N N 106.310 0.1 1 385 41 41 ILE H H 8.785 0.02 1 386 41 41 ILE HA H 4.676 0.02 1 387 41 41 ILE HB H 1.821 0.02 1 388 41 41 ILE HD1 H 0.743 0.02 1 389 41 41 ILE HG12 H 1.209 0.02 2 390 41 41 ILE HG13 H 1.468 0.02 2 391 41 41 ILE HG2 H 0.707 0.02 1 392 41 41 ILE C C 174.716 0.1 1 393 41 41 ILE CA C 58.801 0.1 1 394 41 41 ILE CB C 37.775 0.1 1 395 41 41 ILE CD1 C 10.78 0.1 1 396 41 41 ILE CG1 C 27.307 0.1 1 397 41 41 ILE CG2 C 18.571 0.1 1 398 41 41 ILE N N 116.827 0.1 1 399 42 42 PHE H H 8.831 0.02 1 400 42 42 PHE HA H 5.335 0.02 1 401 42 42 PHE HB2 H 2.706 0.02 2 402 42 42 PHE HB3 H 2.706 0.02 2 403 42 42 PHE HD1 H 7.112 0.02 1 404 42 42 PHE HD2 H 7.112 0.02 1 405 42 42 PHE HE1 H 7.042 0.02 1 406 42 42 PHE HE2 H 7.042 0.02 1 407 42 42 PHE C C 176.104 0.1 1 408 42 42 PHE CA C 55.977 0.1 1 409 42 42 PHE CB C 43.907 0.1 1 410 42 42 PHE CD1 C 132.824 0.1 1 411 42 42 PHE CE1 C 130.753 0.1 1 412 42 42 PHE N N 124.113 0.1 1 413 43 43 VAL H H 8.900 0.02 1 414 43 43 VAL HA H 3.899 0.02 1 415 43 43 VAL HB H 2.372 0.02 1 416 43 43 VAL HG1 H 0.752 0.02 2 417 43 43 VAL HG2 H 0.941 0.02 2 418 43 43 VAL C C 175.948 0.1 1 419 43 43 VAL CA C 64.550 0.1 1 420 43 43 VAL CB C 32.059 0.1 1 421 43 43 VAL CG1 C 22.130 0.1 1 422 43 43 VAL CG2 C 22.11 0.1 1 423 43 43 VAL N N 120.157 0.1 1 424 44 44 LYS H H 9.733 0.02 1 425 44 44 LYS HA H 4.519 0.02 1 426 44 44 LYS HB2 H 1.537 0.02 2 427 44 44 LYS HB3 H 1.801 0.02 2 428 44 44 LYS HD2 H 1.563 0.02 2 429 44 44 LYS HD3 H 1.563 0.02 2 430 44 44 LYS HE2 H 2.903 0.02 2 431 44 44 LYS HE3 H 2.903 0.02 2 432 44 44 LYS HG2 H 1.345 0.02 2 433 44 44 LYS HG3 H 1.345 0.02 2 434 44 44 LYS C C 175.761 0.1 1 435 44 44 LYS CA C 57.020 0.1 1 436 44 44 LYS CB C 34.102 0.1 1 437 44 44 LYS CD C 28.911 0.1 1 438 44 44 LYS CE C 42.515 0.1 1 439 44 44 LYS CG C 25.366 0.1 1 440 44 44 LYS N N 133.503 0.1 1 441 45 45 SER H H 7.861 0.02 1 442 45 45 SER HA H 4.532 0.02 1 443 45 45 SER HB2 H 3.757 0.02 2 444 45 45 SER HB3 H 3.671 0.02 2 445 45 45 SER C C 171.697 0.1 1 446 45 45 SER CA C 57.722 0.1 1 447 45 45 SER CB C 65.732 0.1 1 448 45 45 SER N N 111.341 0.1 1 449 46 46 ILE H H 8.629 0.02 1 450 46 46 ILE HA H 4.286 0.02 1 451 46 46 ILE HB H 1.684 0.02 1 452 46 46 ILE HD1 H 0.567 0.02 1 453 46 46 ILE HG12 H 1.292 0.02 2 454 46 46 ILE HG13 H 0.860 0.02 2 455 46 46 ILE HG2 H 0.733 0.02 1 456 46 46 ILE C C 175.777 0.1 1 457 46 46 ILE CA C 60.861 0.1 1 458 46 46 ILE CB C 39.438 0.1 1 459 46 46 ILE CD1 C 13.607 0.1 1 460 46 46 ILE CG1 C 27.907 0.1 1 461 46 46 ILE CG2 C 17.743 0.1 1 462 46 46 ILE N N 123.404 0.1 1 463 47 47 ILE H H 8.355 0.02 1 464 47 47 ILE HA H 3.855 0.02 1 465 47 47 ILE HB H 1.673 0.02 1 466 47 47 ILE HD1 H 0.688 0.02 1 467 47 47 ILE HG12 H 1.313 0.02 2 468 47 47 ILE HG13 H 1.023 0.02 2 469 47 47 ILE HG2 H 0.835 0.02 1 470 47 47 ILE C C 177.393 0.1 1 471 47 47 ILE CA C 61.928 0.1 1 472 47 47 ILE CB C 37.671 0.1 1 473 47 47 ILE CD1 C 12.779 0.1 1 474 47 47 ILE CG1 C 28.555 0.1 1 475 47 47 ILE CG2 C 17.122 0.1 1 476 47 47 ILE N N 128.931 0.1 1 477 48 48 ASN H H 9.096 0.02 1 478 48 48 ASN HA H 4.363 0.02 1 479 48 48 ASN HB2 H 2.748 0.02 2 480 48 48 ASN HB3 H 2.813 0.02 2 481 48 48 ASN HD21 H 7.558 0.02 2 482 48 48 ASN HD22 H 6.841 0.02 2 483 48 48 ASN C C 176.544 0.1 1 484 48 48 ASN CA C 55.698 0.1 1 485 48 48 ASN CB C 38.632 0.1 1 486 48 48 ASN N N 129.801 0.1 1 487 48 48 ASN ND2 N 112.275 0.1 1 488 49 49 GLY H H 8.260 0.02 1 489 49 49 GLY HA2 H 3.672 0.02 2 490 49 49 GLY HA3 H 4.264 0.02 2 491 49 49 GLY C C 174.618 0.1 1 492 49 49 GLY CA C 45.624 0.1 1 493 49 49 GLY N N 112.544 0.1 1 494 50 50 GLY H H 7.554 0.02 1 495 50 50 GLY HA2 H 4.286 0.02 2 496 50 50 GLY HA3 H 3.957 0.02 2 497 50 50 GLY C C 177.311 0.1 1 498 50 50 GLY CA C 45.068 0.1 1 499 50 50 GLY N N 106.202 0.1 1 500 51 51 ALA H H 8.828 0.02 1 501 51 51 ALA HA H 4.010 0.02 1 502 51 51 ALA HB H 1.619 0.02 1 503 51 51 ALA C C 181.717 0.1 1 504 51 51 ALA CA C 55.781 0.1 1 505 51 51 ALA CB C 18.860 0.1 1 506 51 51 ALA N N 122.150 0.1 1 507 52 52 ALA H H 9.190 0.02 1 508 52 52 ALA HA H 4.030 0.02 1 509 52 52 ALA HB H 1.263 0.02 1 510 52 52 ALA C C 181.260 0.1 1 511 52 52 ALA CA C 55.468 0.1 1 512 52 52 ALA CB C 18.964 0.1 1 513 52 52 ALA N N 120.224 0.1 1 514 53 53 SER H H 8.950 0.02 1 515 53 53 SER HA H 3.986 0.02 1 516 53 53 SER HB2 H 4.044 0.02 2 517 53 53 SER HB3 H 3.987 0.02 2 518 53 53 SER C C 176.463 0.1 1 519 53 53 SER CA C 60.963 0.1 1 520 53 53 SER CB C 63.223 0.1 1 521 53 53 SER N N 118.629 0.1 1 522 54 54 LYS H H 8.165 0.02 1 523 54 54 LYS HA H 3.954 0.02 1 524 54 54 LYS HB2 H 1.797 0.02 2 525 54 54 LYS HB3 H 1.797 0.02 2 526 54 54 LYS HD2 H 1.608 0.02 2 527 54 54 LYS HD3 H 1.608 0.02 2 528 54 54 LYS HE2 H 2.943 0.02 2 529 54 54 LYS HE3 H 2.943 0.02 2 530 54 54 LYS HG2 H 1.469 0.02 2 531 54 54 LYS HG3 H 1.369 0.02 2 532 54 54 LYS C C 178.502 0.1 1 533 54 54 LYS CA C 59.335 0.1 1 534 54 54 LYS CB C 32.683 0.1 1 535 54 54 LYS CD C 29.428 0.1 1 536 54 54 LYS CE C 42.251 0.1 1 537 54 54 LYS CG C 25.602 0.1 1 538 54 54 LYS N N 120.370 0.1 1 539 55 55 ASP H H 7.588 0.02 1 540 55 55 ASP HA H 4.365 0.02 1 541 55 55 ASP HB2 H 2.551 0.02 2 542 55 55 ASP HB3 H 2.819 0.02 2 543 55 55 ASP C C 178.143 0.1 1 544 55 55 ASP CA C 57.274 0.1 1 545 55 55 ASP CB C 44.634 0.1 1 546 55 55 ASP N N 118.718 0.1 1 547 56 56 GLY H H 7.665 0.02 1 548 56 56 GLY HA2 H 3.817 0.02 2 549 56 56 GLY HA3 H 3.986 0.02 2 550 56 56 GLY C C 175.108 0.1 1 551 56 56 GLY CA C 46.590 0.1 1 552 56 56 GLY N N 102.784 0.1 1 553 57 57 ARG H H 7.608 0.02 1 554 57 57 ARG HA H 4.004 0.02 1 555 57 57 ARG HB2 H 0.608 0.02 2 556 57 57 ARG HB3 H 0.879 0.02 2 557 57 57 ARG HD2 H 3.168 0.02 2 558 57 57 ARG HD3 H 3.168 0.02 2 559 57 57 ARG HE H 8.320 0.02 1 560 57 57 ARG HG2 H 1.384 0.02 2 561 57 57 ARG HG3 H 1.384 0.02 2 562 57 57 ARG C C 173.917 0.1 1 563 57 57 ARG CA C 58.826 0.1 1 564 57 57 ARG CB C 30.708 0.1 1 565 57 57 ARG CD C 43.182 0.1 1 566 57 57 ARG CG C 27.360 0.1 1 567 57 57 ARG N N 119.814 0.1 1 568 57 57 ARG NE N 118.955 0.1 1 569 58 58 LEU H H 8.841 0.02 1 570 58 58 LEU HA H 3.900 0.02 1 571 58 58 LEU HB2 H 1.471 0.02 2 572 58 58 LEU HB3 H 1.257 0.02 2 573 58 58 LEU HD1 H 0.993 0.02 2 574 58 58 LEU HD2 H 0.870 0.02 2 575 58 58 LEU HG H 1.654 0.02 1 576 58 58 LEU C C 175.500 0.1 1 577 58 58 LEU CA C 56.104 0.1 1 578 58 58 LEU CB C 44.011 0.1 1 579 58 58 LEU CD1 C 25.395 0.1 1 580 58 58 LEU CD2 C 26.660 0.1 1 581 58 58 LEU CG C 26.946 0.1 1 582 58 58 LEU N N 122.053 0.1 1 583 59 59 ARG H H 8.582 0.02 1 584 59 59 ARG HA H 4.627 0.02 1 585 59 59 ARG HB2 H 1.742 0.02 2 586 59 59 ARG HB3 H 1.742 0.02 2 587 59 59 ARG HD2 H 2.962 0.02 2 588 59 59 ARG HD3 H 3.164 0.02 2 589 59 59 ARG HE H 9.321 0.02 1 590 59 59 ARG HG2 H 1.589 0.02 2 591 59 59 ARG HG3 H 1.589 0.02 2 592 59 59 ARG C C 176.000 0.1 1 593 59 59 ARG CA C 54.149 0.1 1 594 59 59 ARG CB C 34.865 0.1 1 595 59 59 ARG CD C 44.319 0.1 1 596 59 59 ARG CG C 27.153 0.1 1 597 59 59 ARG N N 121.885 0.1 1 598 59 59 ARG NE N 117.413 0.1 1 599 60 60 VAL H H 8.393 0.02 1 600 60 60 VAL HA H 3.298 0.02 1 601 60 60 VAL HB H 1.848 0.02 1 602 60 60 VAL HG1 H 0.947 0.02 2 603 60 60 VAL HG2 H 0.932 0.02 2 604 60 60 VAL C C 178.062 0.1 1 605 60 60 VAL CA C 65.644 0.1 1 606 60 60 VAL CB C 31.747 0.1 1 607 60 60 VAL CG1 C 21.776 0.1 1 608 60 60 VAL CG2 C 22.913 0.1 1 609 60 60 VAL N N 120.674 0.1 1 610 61 61 ASN H H 9.415 0.02 1 611 61 61 ASN HA H 4.436 0.02 1 612 61 61 ASN HB2 H 3.181 0.02 2 613 61 61 ASN HB3 H 3.333 0.02 2 614 61 61 ASN HD21 H 7.649 0.02 2 615 61 61 ASN HD22 H 6.934 0.02 2 616 61 61 ASN C C 175.010 0.1 1 617 61 61 ASN CA C 56.352 0.1 1 618 61 61 ASN CB C 37.775 0.1 1 619 61 61 ASN N N 120.753 0.1 1 620 61 61 ASN ND2 N 113.302 0.1 1 621 62 62 ASP H H 8.053 0.02 1 622 62 62 ASP HA H 4.725 0.02 1 623 62 62 ASP HB2 H 2.284 0.02 2 624 62 62 ASP HB3 H 2.787 0.02 2 625 62 62 ASP C C 175.696 0.1 1 626 62 62 ASP CA C 56.599 0.1 1 627 62 62 ASP CB C 40.997 0.1 1 628 62 62 ASP N N 122.313 0.1 1 629 63 63 GLN H H 8.767 0.02 1 630 63 63 GLN HA H 4.221 0.02 1 631 63 63 GLN HB2 H 1.528 0.02 2 632 63 63 GLN HB3 H 1.708 0.02 2 633 63 63 GLN HE21 H 7.889 0.02 2 634 63 63 GLN HE22 H 6.655 0.02 2 635 63 63 GLN HG2 H 1.117 0.02 2 636 63 63 GLN HG3 H 1.117 0.02 2 637 63 63 GLN C C 176.838 0.1 1 638 63 63 GLN CA C 53.839 0.1 1 639 63 63 GLN CB C 29.980 0.1 1 640 63 63 GLN CG C 32.841 0.1 1 641 63 63 GLN N N 122.993 0.1 1 642 63 63 GLN NE2 N 109.963 0.1 1 643 64 64 LEU H H 8.581 0.02 1 644 64 64 LEU HA H 4.297 0.02 1 645 64 64 LEU HB2 H 1.502 0.02 2 646 64 64 LEU HB3 H 1.023 0.02 2 647 64 64 LEU HD1 H 0.639 0.02 2 648 64 64 LEU HD2 H 0.674 0.02 2 649 64 64 LEU HG H 1.435 0.02 1 650 64 64 LEU C C 174.292 0.1 1 651 64 64 LEU CA C 55.773 0.1 1 652 64 64 LEU CB C 41.724 0.1 1 653 64 64 LEU CD1 C 24.671 0.1 1 654 64 64 LEU CD2 C 26.660 0.1 1 655 64 64 LEU CG C 27.954 0.1 1 656 64 64 LEU N N 126.960 0.1 1 657 65 65 ILE H H 8.850 0.02 1 658 65 65 ILE HA H 4.210 0.02 1 659 65 65 ILE HB H 1.741 0.02 1 660 65 65 ILE HD1 H 0.509 0.02 1 661 65 65 ILE HG12 H 1.267 0.02 2 662 65 65 ILE HG13 H 0.951 0.02 2 663 65 65 ILE HG2 H 0.703 0.02 1 664 65 65 ILE C C 175.826 0.1 1 665 65 65 ILE CA C 60.353 0.1 1 666 65 65 ILE CB C 37.463 0.1 1 667 65 65 ILE CD1 C 10.46 0.1 1 668 65 65 ILE CG1 C 26.660 0.1 1 669 65 65 ILE CG2 C 17.226 0.1 1 670 65 65 ILE N N 122.861 0.1 1 671 66 66 ALA H H 7.883 0.02 1 672 66 66 ALA HA H 4.982 0.02 1 673 66 66 ALA HB H 1.109 0.02 1 674 66 66 ALA C C 175.288 0.1 1 675 66 66 ALA CA C 52.518 0.1 1 676 66 66 ALA CB C 22.602 0.1 1 677 66 66 ALA N N 121.265 0.1 1 678 67 67 VAL H H 8.328 0.02 1 679 67 67 VAL HA H 4.955 0.02 1 680 67 67 VAL HB H 1.771 0.02 1 681 67 67 VAL HG1 H 0.882 0.02 2 682 67 67 VAL HG2 H 0.837 0.02 2 683 67 67 VAL C C 174.929 0.1 1 684 67 67 VAL CA C 59.590 0.1 1 685 67 67 VAL CB C 34.865 0.1 1 686 67 67 VAL CG1 C 19.811 0.1 1 687 67 67 VAL CG2 C 21.362 0.1 1 688 67 67 VAL N N 117.552 0.1 1 689 68 68 ASN H H 9.903 0.02 1 690 68 68 ASN HA H 4.479 0.02 1 691 68 68 ASN HB2 H 2.865 0.02 2 692 68 68 ASN HB3 H 3.140 0.02 2 693 68 68 ASN HD21 H 7.710 0.02 2 694 68 68 ASN HD22 H 6.614 0.02 2 695 68 68 ASN C C 175.222 0.1 1 696 68 68 ASN CA C 54.124 0.1 1 697 68 68 ASN CB C 37.567 0.1 1 698 68 68 ASN N N 126.925 0.1 1 699 68 68 ASN ND2 N 111.761 0.1 1 700 69 69 GLY H H 8.978 0.02 1 701 69 69 GLY HA2 H 3.542 0.02 2 702 69 69 GLY HA3 H 4.139 0.02 2 703 69 69 GLY C C 173.900 0.1 1 704 69 69 GLY CA C 45.547 0.1 1 705 69 69 GLY N N 104.105 0.1 1 706 70 70 GLU H H 8.112 0.02 1 707 70 70 GLU HA H 4.473 0.02 1 708 70 70 GLU HB2 H 1.950 0.02 2 709 70 70 GLU HB3 H 1.950 0.02 2 710 70 70 GLU HG2 H 2.097 0.02 2 711 70 70 GLU HG3 H 2.159 0.02 2 712 70 70 GLU C C 175.565 0.1 1 713 70 70 GLU CA C 55.188 0.1 1 714 70 70 GLU CB C 30.292 0.1 1 715 70 70 GLU CG C 36.045 0.1 1 716 70 70 GLU N N 122.798 0.1 1 717 71 71 SER H H 8.593 0.02 1 718 71 71 SER HA H 4.586 0.02 1 719 71 71 SER HB2 H 3.879 0.02 2 720 71 71 SER HB3 H 3.879 0.02 2 721 71 71 SER C C 174.488 0.1 1 722 71 71 SER CA C 58.521 0.1 1 723 71 71 SER CB C 64.485 0.1 1 724 71 71 SER N N 118.333 0.1 1 725 72 72 LEU H H 8.539 0.02 1 726 72 72 LEU HA H 4.330 0.02 1 727 72 72 LEU HB2 H 1.494 0.02 2 728 72 72 LEU HB3 H 1.494 0.02 2 729 72 72 LEU HD1 H 0.635 0.02 2 730 72 72 LEU HD2 H 0.746 0.02 2 731 72 72 LEU C C 177.899 0.1 1 732 72 72 LEU CA C 54.810 0.1 1 733 72 72 LEU CB C 41.724 0.1 1 734 72 72 LEU CD1 C 23.224 0.1 1 735 72 72 LEU CD2 C 25.499 0.1 1 736 72 72 LEU N N 122.657 0.1 1 737 73 73 LEU H H 7.871 0.02 1 738 73 73 LEU HA H 4.254 0.02 1 739 73 73 LEU HB2 H 1.469 0.02 2 740 73 73 LEU HB3 H 1.619 0.02 2 741 73 73 LEU HD1 H 0.848 0.02 2 742 73 73 LEU HD2 H 0.828 0.02 2 743 73 73 LEU HG H 1.699 0.02 1 744 73 73 LEU C C 177.915 0.1 1 745 73 73 LEU CA C 55.646 0.1 1 746 73 73 LEU CB C 42.452 0.1 1 747 73 73 LEU CD1 C 23.120 0.1 1 748 73 73 LEU CD2 C 25.366 0.1 1 749 73 73 LEU CG C 26.984 0.1 1 750 73 73 LEU N N 120.541 0.1 1 751 74 74 GLY H H 8.975 0.02 1 752 74 74 GLY HA2 H 4.015 0.02 2 753 74 74 GLY HA3 H 3.684 0.02 2 754 74 74 GLY C C 173.998 0.1 1 755 74 74 GLY CA C 45.903 0.1 1 756 74 74 GLY N N 110.065 0.1 1 757 75 75 LYS H H 6.968 0.02 1 758 75 75 LYS HA H 4.530 0.02 1 759 75 75 LYS HB2 H 1.810 0.02 2 760 75 75 LYS HB3 H 1.585 0.02 2 761 75 75 LYS HD2 H 1.386 0.02 2 762 75 75 LYS HD3 H 1.386 0.02 2 763 75 75 LYS HE2 H 3.057 0.02 2 764 75 75 LYS HE3 H 3.057 0.02 2 765 75 75 LYS HG2 H 1.257 0.02 2 766 75 75 LYS HG3 H 1.257 0.02 2 767 75 75 LYS C C 176.430 0.1 1 768 75 75 LYS CA C 54.806 0.1 1 769 75 75 LYS CB C 36.216 0.1 1 770 75 75 LYS CD C 29.945 0.1 1 771 75 75 LYS CE C 42.838 0.1 1 772 75 75 LYS CG C 25.188 0.1 1 773 75 75 LYS N N 117.366 0.1 1 774 76 76 ALA H H 8.905 0.02 1 775 76 76 ALA HA H 4.397 0.02 1 776 76 76 ALA HB H 1.578 0.02 1 777 76 76 ALA C C 178.225 0.1 1 778 76 76 ALA CA C 52.213 0.1 1 779 76 76 ALA CB C 18.964 0.1 1 780 76 76 ALA N N 125.700 0.1 1 781 77 77 ASN H H 10.239 0.02 1 782 77 77 ASN HA H 4.330 0.02 1 783 77 77 ASN HB2 H 2.626 0.02 2 784 77 77 ASN HB3 H 2.950 0.02 2 785 77 77 ASN HD21 H 7.986 0.02 2 786 77 77 ASN HD22 H 6.977 0.02 2 787 77 77 ASN C C 178.062 0.1 1 788 77 77 ASN CA C 56.588 0.1 1 789 77 77 ASN CB C 36.944 0.1 1 790 77 77 ASN N N 122.910 0.1 1 791 77 77 ASN ND2 N 109.706 0.1 1 792 78 78 GLN H H 9.119 0.02 1 793 78 78 GLN HA H 4.034 0.02 1 794 78 78 GLN HB2 H 2.113 0.02 2 795 78 78 GLN HB3 H 2.024 0.02 2 796 78 78 GLN HE21 H 7.674 0.02 2 797 78 78 GLN HE22 H 6.863 0.02 2 798 78 78 GLN HG2 H 2.436 0.02 2 799 78 78 GLN HG3 H 2.436 0.02 2 800 78 78 GLN C C 178.535 0.1 1 801 78 78 GLN CA C 59.869 0.1 1 802 78 78 GLN CB C 28.241 0.1 1 803 78 78 GLN CG C 33.875 0.1 1 804 78 78 GLN N N 117.790 0.1 1 805 78 78 GLN NE2 N 112.532 0.1 1 806 79 79 GLU H H 6.909 0.02 1 807 79 79 GLU HA H 4.179 0.02 1 808 79 79 GLU HB2 H 2.055 0.02 2 809 79 79 GLU HB3 H 2.241 0.02 2 810 79 79 GLU HG2 H 2.354 0.02 2 811 79 79 GLU HG3 H 2.260 0.02 2 812 79 79 GLU C C 179.596 0.1 1 813 79 79 GLU CA C 58.826 0.1 1 814 79 79 GLU CB C 30.188 0.1 1 815 79 79 GLU CG C 36.733 0.1 1 816 79 79 GLU N N 119.343 0.1 1 817 80 80 ALA H H 8.926 0.02 1 818 80 80 ALA HA H 3.922 0.02 1 819 80 80 ALA HB H 1.523 0.02 1 820 80 80 ALA C C 179.335 0.1 1 821 80 80 ALA CA C 55.773 0.1 1 822 80 80 ALA CB C 18.860 0.1 1 823 80 80 ALA N N 124.968 0.1 1 824 81 81 MET H H 8.533 0.02 1 825 81 81 MET HA H 3.971 0.02 1 826 81 81 MET HB2 H 2.241 0.02 2 827 81 81 MET HB3 H 2.016 0.02 2 828 81 81 MET HE H 1.938 0.02 1 829 81 81 MET HG2 H 2.503 0.02 2 830 81 81 MET HG3 H 2.584 0.02 2 831 81 81 MET C C 178.241 0.1 1 832 81 81 MET CA C 59.090 0.1 1 833 81 81 MET CB C 32.579 0.1 1 834 81 81 MET CE C 18.23 0.1 1 835 81 81 MET CG C 33.875 0.1 1 836 81 81 MET N N 117.021 0.1 1 837 82 82 GLU H H 7.680 0.02 1 838 82 82 GLU HA H 4.131 0.02 1 839 82 82 GLU HB2 H 2.096 0.02 2 840 82 82 GLU HB3 H 2.160 0.02 2 841 82 82 GLU HG2 H 2.372 0.02 2 842 82 82 GLU HG3 H 2.372 0.02 2 843 82 82 GLU C C 179.139 0.1 1 844 82 82 GLU CA C 59.737 0.1 1 845 82 82 GLU CB C 29.251 0.1 1 846 82 82 GLU CG C 35.943 0.1 1 847 82 82 GLU N N 119.442 0.1 1 848 83 83 THR H H 8.162 0.02 1 849 83 83 THR HA H 3.815 0.02 1 850 83 83 THR HB H 4.238 0.02 1 851 83 83 THR HG2 H 1.049 0.02 1 852 83 83 THR C C 176.740 0.1 1 853 83 83 THR CA C 67.628 0.1 1 854 83 83 THR CB C 69.162 0.1 1 855 83 83 THR CG2 C 21.483 0.1 1 856 83 83 THR N N 117.987 0.1 1 857 84 84 LEU H H 8.169 0.02 1 858 84 84 LEU HA H 3.882 0.02 1 859 84 84 LEU HB2 H 1.716 0.02 2 860 84 84 LEU HB3 H 1.716 0.02 2 861 84 84 LEU HD1 H 0.778 0.02 2 862 84 84 LEU HG H 1.547 0.02 1 863 84 84 LEU C C 177.948 0.1 1 864 84 84 LEU CA C 58.699 0.1 1 865 84 84 LEU CB C 42.348 0.1 1 866 84 84 LEU CD1 C 25.292 0.1 1 867 84 84 LEU CG C 27.307 0.1 1 868 84 84 LEU N N 123.304 0.1 1 869 85 85 ARG H H 8.360 0.02 1 870 85 85 ARG HA H 3.823 0.02 1 871 85 85 ARG HB2 H 1.895 0.02 2 872 85 85 ARG HB3 H 1.895 0.02 2 873 85 85 ARG HD2 H 3.209 0.02 2 874 85 85 ARG HD3 H 3.209 0.02 2 875 85 85 ARG HE H 7.541 0.02 1 876 85 85 ARG HG2 H 1.563 0.02 2 877 85 85 ARG HG3 H 1.781 0.02 2 878 85 85 ARG C C 179.808 0.1 1 879 85 85 ARG CA C 60.353 0.1 1 880 85 85 ARG CB C 30.708 0.1 1 881 85 85 ARG CD C 43.595 0.1 1 882 85 85 ARG CG C 27.774 0.1 1 883 85 85 ARG N N 118.654 0.1 1 884 85 85 ARG NE N 116.899 0.1 1 885 86 86 ARG H H 8.224 0.02 1 886 86 86 ARG HA H 4.104 0.02 1 887 86 86 ARG HB2 H 1.931 0.02 2 888 86 86 ARG HB3 H 1.931 0.02 2 889 86 86 ARG HD2 H 3.230 0.02 2 890 86 86 ARG HD3 H 3.230 0.02 2 891 86 86 ARG HE H 7.510 0.02 1 892 86 86 ARG HG2 H 1.638 0.02 2 893 86 86 ARG HG3 H 1.778 0.02 2 894 86 86 ARG C C 179.482 0.1 1 895 86 86 ARG CA C 59.411 0.1 1 896 86 86 ARG CB C 30.396 0.1 1 897 86 86 ARG CD C 43.699 0.1 1 898 86 86 ARG CG C 27.670 0.1 1 899 86 86 ARG N N 118.703 0.1 1 900 86 86 ARG NE N 117.413 0.1 1 901 87 87 SER H H 8.295 0.02 1 902 87 87 SER HA H 4.275 0.02 1 903 87 87 SER HB2 H 3.959 0.02 2 904 87 87 SER HB3 H 3.851 0.02 2 905 87 87 SER C C 176.267 0.1 1 906 87 87 SER CA C 62.057 0.1 1 907 87 87 SER CB C 63.965 0.1 1 908 87 87 SER N N 115.931 0.1 1 909 88 88 MET H H 7.686 0.02 1 910 88 88 MET HA H 4.542 0.02 1 911 88 88 MET HB2 H 2.101 0.02 2 912 88 88 MET HB3 H 2.282 0.02 2 913 88 88 MET HE H 2.052 0.02 1 914 88 88 MET HG2 H 2.611 0.02 2 915 88 88 MET HG3 H 2.708 0.02 2 916 88 88 MET C C 177.360 0.1 1 917 88 88 MET CA C 55.494 0.1 1 918 88 88 MET CB C 31.514 0.1 1 919 88 88 MET CE C 16.61 0.1 1 920 88 88 MET CG C 32.427 0.1 1 921 88 88 MET N N 117.110 0.1 1 922 89 89 SER H H 7.641 0.02 1 923 89 89 SER HA H 4.535 0.02 1 924 89 89 SER HB2 H 4.059 0.02 2 925 89 89 SER HB3 H 3.998 0.02 2 926 89 89 SER C C 175.288 0.1 1 927 89 89 SER CA C 59.284 0.1 1 928 89 89 SER CB C 64.589 0.1 1 929 89 89 SER N N 114.119 0.1 1 930 90 90 THR H H 8.058 0.02 1 931 90 90 THR HA H 4.372 0.02 1 932 90 90 THR HB H 4.327 0.02 1 933 90 90 THR HG2 H 1.267 0.02 1 934 90 90 THR C C 175.353 0.1 1 935 90 90 THR CA C 62.998 0.1 1 936 90 90 THR CB C 70.201 0.1 1 937 90 90 THR CG2 C 21.673 0.1 1 938 90 90 THR N N 115.656 0.1 1 939 91 91 GLU H H 8.444 0.02 1 940 91 91 GLU HA H 4.233 0.02 1 941 91 91 GLU HB2 H 2.060 0.02 2 942 91 91 GLU HB3 H 1.992 0.02 2 943 91 91 GLU HG2 H 2.296 0.02 2 944 91 91 GLU HG3 H 2.296 0.02 2 945 91 91 GLU C C 177.866 0.1 1 946 91 91 GLU CA C 57.987 0.1 1 947 91 91 GLU CB C 30.145 0.1 1 948 91 91 GLU CG C 36.564 0.1 1 949 91 91 GLU N N 122.499 0.1 1 950 92 92 GLY H H 8.360 0.02 1 951 92 92 GLY HA2 H 3.933 0.02 2 952 92 92 GLY HA3 H 3.933 0.02 2 953 92 92 GLY C C 174.537 0.1 1 954 92 92 GLY CA C 46.259 0.1 1 955 92 92 GLY N N 108.939 0.1 1 956 93 93 ASN H H 8.019 0.02 1 957 93 93 ASN HA H 4.661 0.02 1 958 93 93 ASN HB2 H 2.819 0.02 2 959 93 93 ASN HB3 H 2.819 0.02 2 960 93 93 ASN HD21 H 7.635 0.02 2 961 93 93 ASN HD22 H 6.934 0.02 2 962 93 93 ASN C C 175.761 0.1 1 963 93 93 ASN CA C 53.996 0.1 1 964 93 93 ASN CB C 39.022 0.1 1 965 93 93 ASN N N 118.408 0.1 1 966 93 93 ASN ND2 N 113.188 0.1 1 967 94 94 LYS H H 8.052 0.02 1 968 94 94 LYS HA H 4.282 0.02 1 969 94 94 LYS HB2 H 1.777 0.02 2 970 94 94 LYS HB3 H 1.857 0.02 2 971 94 94 LYS HD2 H 1.658 0.02 2 972 94 94 LYS HD3 H 1.658 0.02 2 973 94 94 LYS HE2 H 2.982 0.02 2 974 94 94 LYS HE3 H 2.982 0.02 2 975 94 94 LYS HG2 H 1.385 0.02 2 976 94 94 LYS HG3 H 1.463 0.02 2 977 94 94 LYS C C 176.903 0.1 1 978 94 94 LYS CA C 57.122 0.1 1 979 94 94 LYS CB C 33.115 0.1 1 980 94 94 LYS CD C 29.325 0.1 1 981 94 94 LYS CE C 42.768 0.1 1 982 94 94 LYS CG C 25.063 0.1 1 983 94 94 LYS N N 120.576 0.1 1 984 95 95 ARG H H 8.197 0.02 1 985 95 95 ARG HA H 4.329 0.02 1 986 95 95 ARG HB2 H 1.904 0.02 2 987 95 95 ARG HB3 H 1.841 0.02 2 988 95 95 ARG HD2 H 3.220 0.02 2 989 95 95 ARG HD3 H 3.220 0.02 2 990 95 95 ARG HE H 7.246 0.02 1 991 95 95 ARG HG2 H 1.678 0.02 2 992 95 95 ARG HG3 H 1.634 0.02 2 993 95 95 ARG C C 177.034 0.1 1 994 95 95 ARG CA C 56.715 0.1 1 995 95 95 ARG CB C 31.482 0.1 1 996 95 95 ARG CD C 43.906 0.1 1 997 95 95 ARG CG C 27.954 0.1 1 998 95 95 ARG N N 119.740 0.1 1 999 95 95 ARG NE N 117.927 0.1 1 1000 96 96 GLY H H 8.464 0.02 1 1001 96 96 GLY HA2 H 3.965 0.02 2 1002 96 96 GLY HA3 H 3.965 0.02 2 1003 96 96 GLY C C 173.623 0.1 1 1004 96 96 GLY CA C 46.031 0.1 1 1005 96 96 GLY N N 108.562 0.1 1 1006 97 97 MET H H 7.654 0.02 1 1007 97 97 MET HA H 5.052 0.02 1 1008 97 97 MET HB2 H 1.764 0.02 2 1009 97 97 MET HB3 H 1.847 0.02 2 1010 97 97 MET HE H 2.100 0.02 1 1011 97 97 MET HG2 H 2.312 0.02 2 1012 97 97 MET HG3 H 2.312 0.02 2 1013 97 97 MET C C 174.357 0.1 1 1014 97 97 MET CA C 54.328 0.1 1 1015 97 97 MET CB C 35.979 0.1 1 1016 97 97 MET CE C 16.61 0.1 1 1017 97 97 MET CG C 31.703 0.1 1 1018 97 97 MET N N 118.287 0.1 1 1019 98 98 ILE H H 8.627 0.02 1 1020 98 98 ILE HA H 4.704 0.02 1 1021 98 98 ILE HB H 1.785 0.02 1 1022 98 98 ILE HD1 H 0.847 0.02 1 1023 98 98 ILE HG12 H 1.442 0.02 2 1024 98 98 ILE HG13 H 1.156 0.02 2 1025 98 98 ILE HG2 H 0.885 0.02 1 1026 98 98 ILE C C 173.737 0.1 1 1027 98 98 ILE CA C 58.878 0.1 1 1028 98 98 ILE CB C 40.897 0.1 1 1029 98 98 ILE CD1 C 13.717 0.1 1 1030 98 98 ILE CG1 C 28.394 0.1 1 1031 98 98 ILE CG2 C 17.600 0.1 1 1032 98 98 ILE N N 121.884 0.1 1 1033 99 99 GLN H H 8.497 0.02 1 1034 99 99 GLN HA H 5.036 0.02 1 1035 99 99 GLN HB2 H 1.990 0.02 2 1036 99 99 GLN HB3 H 2.092 0.02 2 1037 99 99 GLN HE21 H 7.878 0.02 2 1038 99 99 GLN HE22 H 6.776 0.02 2 1039 99 99 GLN HG2 H 2.211 0.02 2 1040 99 99 GLN HG3 H 1.778 0.02 2 1041 99 99 GLN C C 174.912 0.1 1 1042 99 99 GLN CA C 55.061 0.1 1 1043 99 99 GLN CB C 31.514 0.1 1 1044 99 99 GLN CG C 35.529 0.1 1 1045 99 99 GLN N N 126.763 0.1 1 1046 99 99 GLN NE2 N 113.045 0.1 1 1047 100 100 LEU H H 9.260 0.02 1 1048 100 100 LEU HA H 5.170 0.02 1 1049 100 100 LEU HB2 H 1.286 0.02 2 1050 100 100 LEU HB3 H 1.651 0.02 2 1051 100 100 LEU HD1 H 0.840 0.02 2 1052 100 100 LEU HD2 H 0.835 0.02 2 1053 100 100 LEU HG H 1.697 0.02 1 1054 100 100 LEU C C 175.304 0.1 1 1055 100 100 LEU CA C 53.516 0.1 1 1056 100 100 LEU CB C 46.401 0.1 1 1057 100 100 LEU CD1 C 26.660 0.1 1 1058 100 100 LEU CD2 C 24.719 0.1 1 1059 100 100 LEU CG C 28.187 0.1 1 1060 100 100 LEU N N 128.601 0.1 1 1061 101 101 ILE H H 8.230 0.02 1 1062 101 101 ILE HA H 4.972 0.02 1 1063 101 101 ILE HB H 1.441 0.02 1 1064 101 101 ILE HD1 H 0.597 0.02 1 1065 101 101 ILE HG12 H 1.433 0.02 2 1066 101 101 ILE HG13 H 1.156 0.02 2 1067 101 101 ILE HG2 H 0.655 0.02 1 1068 101 101 ILE C C 176.479 0.1 1 1069 101 101 ILE CA C 61.217 0.1 1 1070 101 101 ILE CB C 38.955 0.1 1 1071 101 101 ILE CD1 C 12.986 0.1 1 1072 101 101 ILE CG1 C 26.967 0.1 1 1073 101 101 ILE CG2 C 16.605 0.1 1 1074 101 101 ILE N N 121.283 0.1 1 1075 102 102 VAL H H 9.121 0.02 1 1076 102 102 VAL HA H 5.522 0.02 1 1077 102 102 VAL HB H 1.927 0.02 1 1078 102 102 VAL HG1 H 0.684 0.02 2 1079 102 102 VAL HG2 H 0.772 0.02 2 1080 102 102 VAL C C 173.949 0.1 1 1081 102 102 VAL CA C 58.063 0.1 1 1082 102 102 VAL CB C 35.904 0.1 1 1083 102 102 VAL CG1 C 19.294 0.1 1 1084 102 102 VAL CG2 C 21.259 0.1 1 1085 102 102 VAL N N 120.961 0.1 1 1086 103 103 ALA H H 8.915 0.02 1 1087 103 103 ALA HA H 5.378 0.02 1 1088 103 103 ALA HB H 0.998 0.02 1 1089 103 103 ALA C C 176.528 0.1 1 1090 103 103 ALA CA C 49.897 0.1 1 1091 103 103 ALA CB C 22.186 0.1 1 1092 103 103 ALA N N 121.533 0.1 1 1093 104 104 ARG H H 9.063 0.02 1 1094 104 104 ARG HA H 4.778 0.02 1 1095 104 104 ARG HB2 H 1.706 0.02 2 1096 104 104 ARG HB3 H 1.706 0.02 2 1097 104 104 ARG HD2 H 3.213 0.02 2 1098 104 104 ARG HD3 H 3.213 0.02 2 1099 104 104 ARG HG2 H 1.675 0.02 2 1100 104 104 ARG HG3 H 1.578 0.02 2 1101 104 104 ARG C C 174.994 0.1 1 1102 104 104 ARG CA C 54.909 0.1 1 1103 104 104 ARG CB C 35.073 0.1 1 1104 104 104 ARG CD C 43.802 0.1 1 1105 104 104 ARG CG C 26.013 0.1 1 1106 104 104 ARG N N 125.598 0.1 1 1107 105 105 ARG H H 8.838 0.02 1 1108 105 105 ARG HA H 4.511 0.02 1 1109 105 105 ARG HB2 H 1.853 0.02 2 1110 105 105 ARG HB3 H 1.853 0.02 2 1111 105 105 ARG HD2 H 3.209 0.02 2 1112 105 105 ARG HD3 H 3.209 0.02 2 1113 105 105 ARG HG2 H 1.632 0.02 2 1114 105 105 ARG HG3 H 1.632 0.02 2 1115 105 105 ARG C C 176.446 0.1 1 1116 105 105 ARG CA C 56.994 0.1 1 1117 105 105 ARG CB C 30.812 0.1 1 1118 105 105 ARG CD C 43.595 0.1 1 1119 105 105 ARG CG C 27.774 0.1 1 1120 105 105 ARG N N 126.659 0.1 1 1121 106 106 ILE H H 8.287 0.02 1 1122 106 106 ILE HA H 4.155 0.02 1 1123 106 106 ILE HB H 1.747 0.02 1 1124 106 106 ILE HD1 H 0.724 0.02 1 1125 106 106 ILE HG12 H 1.366 0.02 2 1126 106 106 ILE HG13 H 1.026 0.02 2 1127 106 106 ILE HG2 H 0.850 0.02 1 1128 106 106 ILE C C 176.136 0.1 1 1129 106 106 ILE CA C 61.472 0.1 1 1130 106 106 ILE CB C 39.230 0.1 1 1131 106 106 ILE CD1 C 13.089 0.1 1 1132 106 106 ILE CG1 C 27.631 0.1 1 1133 106 106 ILE CG2 C 17.640 0.1 1 1134 106 106 ILE N N 124.571 0.1 1 1135 107 107 SER H H 8.468 0.02 1 1136 107 107 SER HA H 4.521 0.02 1 1137 107 107 SER HB2 H 3.827 0.02 2 1138 107 107 SER HB3 H 3.827 0.02 2 1139 107 107 SER C C 174.374 0.1 1 1140 107 107 SER CA C 58.242 0.1 1 1141 107 107 SER CB C 64.193 0.1 1 1142 107 107 SER N N 120.836 0.1 1 1143 108 108 ARG H H 8.465 0.02 1 1144 108 108 ARG HA H 4.409 0.02 1 1145 108 108 ARG HB2 H 1.739 0.02 2 1146 108 108 ARG HB3 H 1.869 0.02 2 1147 108 108 ARG HD2 H 3.189 0.02 2 1148 108 108 ARG HD3 H 3.189 0.02 2 1149 108 108 ARG HG2 H 1.612 0.02 2 1150 108 108 ARG HG3 H 1.828 0.02 2 1151 108 108 ARG C C 176.201 0.1 1 1152 108 108 ARG CA C 56.257 0.1 1 1153 108 108 ARG CB C 31.228 0.1 1 1154 108 108 ARG CD C 43.699 0.1 1 1155 108 108 ARG CG C 27.463 0.1 1 1156 108 108 ARG N N 123.656 0.1 1 1157 109 109 CYS H H 8.421 0.02 1 1158 109 109 CYS HA H 4.489 0.02 1 1159 109 109 CYS HB2 H 2.917 0.02 2 1160 109 109 CYS HB3 H 2.917 0.02 2 1161 109 109 CYS C C 174.325 0.1 1 1162 109 109 CYS CA C 58.878 0.1 1 1163 109 109 CYS CB C 28.318 0.1 1 1164 109 109 CYS N N 120.118 0.1 1 1165 110 110 ASN H H 8.531 0.02 1 1166 110 110 ASN HA H 4.717 0.02 1 1167 110 110 ASN HB2 H 2.744 0.02 2 1168 110 110 ASN HB3 H 2.859 0.02 2 1169 110 110 ASN C C 174.080 0.1 1 1170 110 110 ASN CA C 53.790 0.1 1 1171 110 110 ASN CB C 39.334 0.1 1 1172 110 110 ASN N N 121.247 0.1 1 1173 111 111 GLU H H 7.854 0.02 1 1174 111 111 GLU N N 125.898 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MmVE-Cadherin _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 1 145 2 LEU HA H 4.414 0.02 1 2 145 2 LEU HB2 H 1.684 0.02 2 3 145 2 LEU HB3 H 1.684 0.02 2 4 145 2 LEU HD1 H 0.979 0.02 2 5 145 2 LEU C C 176.723 0.1 1 6 145 2 LEU CA C 55.786 0.1 1 7 145 2 LEU CB C 42.838 0.1 1 8 145 2 LEU CD1 C 25.035 0.1 1 9 146 3 ALA H H 8.431 0.02 1 10 146 3 ALA HA H 4.312 0.02 1 11 146 3 ALA HB H 1.413 0.02 1 12 146 3 ALA C C 177.753 0.1 1 13 146 3 ALA CA C 52.873 0.1 1 14 146 3 ALA CB C 19.53 0.1 1 15 146 3 ALA N N 125.673 0.1 1 16 147 4 GLU H H 8.390 0.02 1 17 147 4 GLU HA H 4.260 0.02 1 18 147 4 GLU HB2 H 1.990 0.02 2 19 147 4 GLU HB3 H 1.930 0.02 2 20 147 4 GLU HG2 H 2.251 0.02 2 21 147 4 GLU HG3 H 2.251 0.02 2 22 147 4 GLU C C 176.450 0.1 1 23 147 4 GLU CA C 57.081 0.1 1 24 147 4 GLU CB C 30.537 0.1 1 25 147 4 GLU CG C 36.688 0.1 1 26 147 4 GLU N N 119.796 0.1 1 27 148 5 LEU H H 8.128 0.02 1 28 148 5 LEU HA H 4.304 0.02 1 29 148 5 LEU HB2 H 1.536 0.02 2 30 148 5 LEU HB3 H 1.431 0.02 2 31 148 5 LEU HD1 H 0.837 0.02 2 32 148 5 LEU HD2 H 0.909 0.02 2 33 148 5 LEU C C 177.207 0.1 1 34 148 5 LEU CA C 55.463 0.1 1 35 148 5 LEU CB C 42.838 0.1 1 36 148 5 LEU CD1 C 23.740 0.1 1 37 148 5 LEU CD2 C 25.035 0.1 1 38 148 5 LEU N N 122.667 0.1 1 39 149 6 TYR H H 8.137 0.02 1 40 149 6 TYR HA H 4.637 0.02 1 41 149 6 TYR HB2 H 3.145 0.02 2 42 149 6 TYR HB3 H 2.979 0.02 2 43 149 6 TYR HD1 H 7.131 0.02 1 44 149 6 TYR HD2 H 7.131 0.02 1 45 149 6 TYR HE1 H 6.817 0.02 1 46 149 6 TYR HE2 H 6.817 0.02 1 47 149 6 TYR C C 176.513 0.1 1 48 149 6 TYR CA C 58.052 0.1 1 49 149 6 TYR CB C 38.954 0.1 1 50 149 6 TYR CD1 C 133.603 0.1 1 51 149 6 TYR CE1 C 118.584 0.1 1 52 149 6 TYR N N 120.346 0.1 1 53 150 7 GLY H H 8.316 0.02 1 54 150 7 GLY HA2 H 3.984 0.02 2 55 150 7 GLY HA3 H 3.984 0.02 2 56 150 7 GLY C C 174.097 0.1 1 57 150 7 GLY CA C 45.428 0.1 1 58 150 7 GLY N N 110.460 0.1 1 59 151 8 SER H H 8.131 0.02 1 60 151 8 SER HA H 4.513 0.02 1 61 151 8 SER HB2 H 3.882 0.02 2 62 151 8 SER HB3 H 3.882 0.02 2 63 151 8 SER C C 174.013 0.1 1 64 151 8 SER CA C 58.052 0.1 1 65 151 8 SER CB C 64.526 0.1 1 66 151 8 SER N N 115.363 0.1 1 67 152 9 ASP H H 8.474 0.02 1 68 152 9 ASP HA H 4.950 0.02 1 69 152 9 ASP HB2 H 2.808 0.02 2 70 152 9 ASP HB3 H 2.596 0.02 2 71 152 9 ASP CA C 52.549 0.1 1 72 152 9 ASP CB C 41.543 0.1 1 73 152 9 ASP N N 123.461 0.1 1 74 153 10 PRO HA H 4.487 0.02 1 75 153 10 PRO HB2 H 2.346 0.02 2 76 153 10 PRO HB3 H 1.997 0.02 2 77 153 10 PRO HD2 H 3.912 0.02 2 78 153 10 PRO HD3 H 3.845 0.02 2 79 153 10 PRO HG2 H 2.071 0.02 2 80 153 10 PRO HG3 H 2.071 0.02 2 81 153 10 PRO C C 177.312 0.1 1 82 153 10 PRO CA C 63.879 0.1 1 83 153 10 PRO CB C 32.480 0.1 1 84 153 10 PRO CD C 51.254 0.1 1 85 153 10 PRO CG C 27.624 0.1 1 86 154 11 GLN H H 8.556 0.02 1 87 154 11 GLN HA H 4.414 0.02 1 88 154 11 GLN HB2 H 2.228 0.02 2 89 154 11 GLN HB3 H 2.059 0.02 2 90 154 11 GLN HG2 H 2.411 0.02 2 91 154 11 GLN HG3 H 2.411 0.02 2 92 154 11 GLN C C 175.967 0.1 1 93 154 11 GLN CA C 55.786 0.1 1 94 154 11 GLN CB C 29.566 0.1 1 95 154 11 GLN CG C 34.422 0.1 1 96 154 11 GLN N N 119.517 0.1 1 97 155 12 GLU H H 8.226 0.02 1 98 155 12 GLU HA H 4.486 0.02 1 99 155 12 GLU HB2 H 2.119 0.02 2 100 155 12 GLU HB3 H 2.072 0.02 2 101 155 12 GLU HG2 H 2.344 0.02 2 102 155 12 GLU HG3 H 2.293 0.02 2 103 155 12 GLU C C 175.547 0.1 1 104 155 12 GLU CA C 57.081 0.1 1 105 155 12 GLU CB C 30.861 0.1 1 106 155 12 GLU CG C 36.688 0.1 1 107 155 12 GLU N N 121.349 0.1 1 108 156 13 GLU H H 8.179 0.02 1 109 156 13 GLU HA H 5.052 0.02 1 110 156 13 GLU HB2 H 1.940 0.02 2 111 156 13 GLU HB3 H 2.011 0.02 2 112 156 13 GLU HG2 H 2.182 0.02 2 113 156 13 GLU HG3 H 2.182 0.02 2 114 156 13 GLU C C 174.896 0.1 1 115 156 13 GLU CA C 55.463 0.1 1 116 156 13 GLU CB C 32.480 0.1 1 117 156 13 GLU CG C 36.688 0.1 1 118 156 13 GLU N N 120.904 0.1 1 119 157 14 LEU H H 8.644 0.02 1 120 157 14 LEU HA H 4.721 0.02 1 121 157 14 LEU HB2 H 1.647 0.02 2 122 157 14 LEU HB3 H 1.513 0.02 2 123 157 14 LEU HD1 H 0.816 0.02 2 124 157 14 LEU HD2 H 0.984 0.02 2 125 157 14 LEU HG H 1.509 0.02 1 126 157 14 LEU C C 174.685 0.1 1 127 157 14 LEU CA C 54.491 0.1 1 128 157 14 LEU CB C 46.399 0.1 1 129 157 14 LEU CD1 C 26.329 0.1 1 130 157 14 LEU CD2 C 24.063 0.1 1 131 157 14 LEU CG C 27.300 0.1 1 132 157 14 LEU N N 124.961 0.1 1 133 158 15 ILE H H 8.304 0.02 1 134 158 15 ILE HA H 4.930 0.02 1 135 158 15 ILE HB H 1.797 0.02 1 136 158 15 ILE HD1 H 0.879 0.02 1 137 158 15 ILE HG12 H 1.621 0.02 2 138 158 15 ILE HG13 H 1.059 0.02 2 139 158 15 ILE HG2 H 0.886 0.02 1 140 158 15 ILE C C 175.946 0.1 1 141 158 15 ILE CA C 60.965 0.1 1 142 158 15 ILE CB C 38.630 0.1 1 143 158 15 ILE CD1 C 13.057 0.1 1 144 158 15 ILE CG1 C 28.595 0.1 1 145 158 15 ILE CG2 C 17.913 0.1 1 146 158 15 ILE N N 126.114 0.1 1 147 159 16 ILE H H 8.899 0.02 1 148 159 16 ILE HA H 4.543 0.02 1 149 159 16 ILE HB H 2.174 0.02 1 150 159 16 ILE HD1 H 0.757 0.02 1 151 159 16 ILE HG12 H 1.449 0.02 2 152 159 16 ILE HG13 H 1.160 0.02 2 153 159 16 ILE HG2 H 0.829 0.02 1 154 159 16 ILE CA C 61.613 0.1 1 155 159 16 ILE CB C 41.220 0.1 1 156 159 16 ILE CD1 C 14.676 0.1 1 157 159 16 ILE CG1 C 26.977 0.1 1 158 159 16 ILE CG2 C 18.237 0.1 1 159 159 16 ILE N N 128.276 0.1 1 stop_ save_