data_7072 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the PDZ domain of GOPC ; _BMRB_accession_number 7072 _BMRB_flat_file_name bmr7072.str _Entry_type original _Submission_date 2006-04-14 _Accession_date 2006-04-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Xiang . . 2 Zhang Jiahai . . 3 Wu Jihui . . 4 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 497 "13C chemical shifts" 363 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2006-04-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of GOPC PDZ Domain and Its Interaction with the C-Terminal motif of Neuroligin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16882988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Xiang . . 2 Zhang Jiahai . . 3 Cao Zanxia . . 4 Wu Jihui . . 5 Shi Yunyu . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 15 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2149 _Page_last 2158 _Year 2006 _Details . loop_ _Keyword 'GOPC PDZ domain' 'NMR Spectroscopy' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GOPC PDZ monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GOPC PDZ monomer' $GOPC_PDZ_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GOPC_PDZ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'GOPC PDZ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; PIRKVLLLKEDHEGLGISIT GGKEHGVPILISEIHPGQPA DRCGGLHVGDAILAVNGVNL RDTKHKEAVTILSQQRGEIE FEVVYVA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 PRO 2 10 ILE 3 11 ARG 4 12 LYS 5 13 VAL 6 14 LEU 7 15 LEU 8 16 LEU 9 17 LYS 10 18 GLU 11 19 ASP 12 20 HIS 13 21 GLU 14 22 GLY 15 23 LEU 16 24 GLY 17 25 ILE 18 26 SER 19 27 ILE 20 28 THR 21 29 GLY 22 30 GLY 23 31 LYS 24 32 GLU 25 33 HIS 26 34 GLY 27 35 VAL 28 36 PRO 29 37 ILE 30 38 LEU 31 39 ILE 32 40 SER 33 41 GLU 34 42 ILE 35 43 HIS 36 44 PRO 37 45 GLY 38 46 GLN 39 47 PRO 40 48 ALA 41 49 ASP 42 50 ARG 43 51 CYS 44 52 GLY 45 53 GLY 46 54 LEU 47 55 HIS 48 56 VAL 49 57 GLY 50 58 ASP 51 59 ALA 52 60 ILE 53 61 LEU 54 62 ALA 55 63 VAL 56 64 ASN 57 65 GLY 58 66 VAL 59 67 ASN 60 68 LEU 61 69 ARG 62 70 ASP 63 71 THR 64 72 LYS 65 73 HIS 66 74 LYS 67 75 GLU 68 76 ALA 69 77 VAL 70 78 THR 71 79 ILE 72 80 LEU 73 81 SER 74 82 GLN 75 83 GLN 76 84 ARG 77 85 GLY 78 86 GLU 79 87 ILE 80 88 GLU 81 89 PHE 82 90 GLU 83 91 VAL 84 92 VAL 85 93 TYR 86 94 VAL 87 95 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18205 "PDZ Domain of CAL" 97.70 112 100.00 100.00 1.94e-51 PDB 2DC2 "Solution Structure Of Pdz Domain" 100.00 103 100.00 100.00 3.66e-53 PDB 2LOB "Pdz Domain Of Cal (Cystic Fibrosis Transmembrane Regulator-Associated Ligand)" 97.70 112 100.00 100.00 1.94e-51 PDB 4E34 "Crystal Structure Of Cftr Associated Ligand (cal) Pdz Domain Bound To Ical36 (ansrwptsii) Peptide" 98.85 87 100.00 100.00 1.29e-52 PDB 4E35 "Crystal Structure Of Cftr Associated Ligand (cal) Pdz Domain Bound To Ical36-l (ansrwptsil) Peptide" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOE "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide A-ical36 (ansraptsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOF "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide L-ical36 (ansrlptsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOG "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide V-ical36 (ansrvptsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOH "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide H-ical36 (ansrhptsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOJ "Cftr Associated Ligand (cal) Domain Bound To Peptide F-ical36 (ansrfptsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOK "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Y-ical36 (ansryptsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOP "Cftr Associated Ligand (cal) Pdz Bound To Hpv16 E6 Oncoprotein C- Terminal Peptide (trretql)" 98.85 87 100.00 100.00 1.29e-52 PDB 4JOR "Cftr Associated Ligand (cal) Pdz Domain Bound To Hpv18 E6 Oncoprotein C-terminal Peptide (rlqrrretqv)" 98.85 87 100.00 100.00 1.29e-52 PDB 4K6Y "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-q (ansrwqtsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4K72 "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-vqd (ansrvqdsii)" 98.85 87 100.00 100.00 1.29e-52 PDB 4K75 "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-qdtrl (ansrwqdtrl)" 98.85 87 98.84 98.84 5.06e-51 PDB 4K76 "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-trl (ansrwpttrl)" 98.85 87 100.00 100.00 1.29e-52 PDB 4K78 "Cftr Associated Ligand (cal) E317a Pdz Domain Bound To Peptide Ical36- Qdtrl (ansrwqdtrl)" 98.85 87 97.67 97.67 2.51e-50 PDB 4Q6H "Cftr Associated Ligand (cal) Bound To Last 6 Residues Of Cftr (decameric Peptide: Ical36vqdtrl)" 98.85 87 100.00 100.00 1.29e-52 DBJ BAB69946 "golgi associated PDZ domain and coiled-coil motif containing protein [Mus musculus]" 100.00 455 100.00 100.00 1.21e-50 DBJ BAC26958 "unnamed protein product [Mus musculus]" 100.00 403 100.00 100.00 1.02e-51 DBJ BAC27058 "unnamed protein product [Mus musculus]" 100.00 463 100.00 100.00 1.09e-50 DBJ BAC27951 "unnamed protein product [Mus musculus]" 100.00 463 100.00 100.00 1.09e-50 EMBL CAH90325 "hypothetical protein [Pongo abelii]" 100.00 462 97.70 100.00 1.54e-49 GB AAG00571 "PIST [Mus musculus]" 100.00 455 100.00 100.00 1.21e-50 GB AAG00572 "PIST [Homo sapiens]" 100.00 462 100.00 100.00 1.41e-50 GB AAH09553 "Golgi associated PDZ and coiled-coil motif containing [Homo sapiens]" 100.00 454 100.00 100.00 1.24e-50 GB AAH51171 "Golgi associated PDZ and coiled-coil motif containing [Mus musculus]" 100.00 455 100.00 100.00 1.21e-50 GB AAI68160 "Golgi associated PDZ and coiled-coil motif containing [Rattus norvegicus]" 100.00 308 98.85 100.00 1.05e-51 PRF 1611455A "ros1 gene" 100.00 310 100.00 100.00 2.39e-51 REF NP_001017408 "Golgi-associated PDZ and coiled-coil motif-containing protein isoform b [Homo sapiens]" 100.00 454 100.00 100.00 1.24e-50 REF NP_001101101 "golgi-associated PDZ and coiled-coil motif-containing protein [Rattus norvegicus]" 100.00 308 98.85 100.00 1.05e-51 REF NP_001125151 "Golgi-associated PDZ and coiled-coil motif-containing protein [Pongo abelii]" 100.00 462 97.70 100.00 1.54e-49 REF NP_001186201 "Golgi-associated PDZ and coiled-coil motif-containing protein isoform a [Mus musculus]" 100.00 463 100.00 100.00 1.09e-50 REF NP_001193086 "golgi-associated PDZ and coiled-coil motif-containing protein [Bos taurus]" 100.00 463 100.00 100.00 1.14e-50 SP Q5RD32 "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein [Pongo abelii]" 100.00 462 97.70 100.00 1.54e-49 SP Q8BH60 "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein; AltName: Full=PDZ protein interacting specifically" 100.00 463 100.00 100.00 1.09e-50 SP Q9HD26 "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein; AltName: Full=CFTR-associated ligand; AltName: Ful" 100.00 462 100.00 100.00 1.41e-50 TPG DAA26316 "TPA: golgi associated PDZ and coiled-coil motif containing isoform 1 [Bos taurus]" 100.00 463 100.00 100.00 1.14e-50 TPG DAA26317 "TPA: golgi associated PDZ and coiled-coil motif containing isoform 2 [Bos taurus]" 100.00 455 100.00 100.00 9.59e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GOPC_PDZ_domain 'homo spaiens' 9606 Eukaryota Metazoa Homo spaiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $GOPC_PDZ_domain 'recombinant technology' E.coli . . . plasmid pET22(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N-labeled GOPC PDZ domain' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GOPC_PDZ_domain 1.0 mM 0.8 1.1 [U-15N] 'phosphate buffer' 20 mM 19.5 20.5 . EDTA 1 mM 0.9 1.1 . DTT 4 mM 3.9 4.1 . D2O 10 % 9.5 10.5 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C, 15N-labeled GOPC PDZ domain' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GOPC_PDZ_domain 1.0 mM 0.8 1.1 '[U-13C; U-15N]' 'phosphate buffer' 20 mM 19.5 20.5 . EDTA 1 mM 0.9 1.1 . DTT 4 mM 3.9 4.1 . D2O 10 % 9.5 10.5 . stop_ save_ ############################ # Computer software used # ############################ save_sparky _Saveframe_category software _Name SPARKY _Version 3 _Details Goddard save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 _Details F.Delaglio save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details 'Bruker DMX 500 MHz' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HBHACBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACBCACONH _Sample_label . save_ save_HCCONH-tocsy_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH-tocsy _Sample_label . save_ save_CCONH-tocsy_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH-tocsy _Sample_label . save_ save_15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_NOESY _Sample_label . save_ save_HNCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_NOESY _Sample_label . save_ save_HCCH-tocsy_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-tocsy _Sample_label . save_ save_HCCH-cosy_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-cosy _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBHACBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name HBHACBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCONH-tocsy _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH-tocsy _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCONH-tocsy _Saveframe_category NMR_applied_experiment _Experiment_name CCONH-tocsy _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACO _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-tocsy _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-tocsy _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-cosy _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-cosy _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH pressure 1 0.01 atm temperature 303 0.1 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_ _Software_label $sparky stop_ loop_ _Experiment_label CBCACONH CBCANH HNCO HBHACBCACONH HCCONH-tocsy CCONH-tocsy 15N_NOESY HNCACO 13C_NOESY HCCH-tocsy HCCH-cosy stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'GOPC PDZ monomer' _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 9 1 PRO HA H 4.641 0.01 1 2 9 1 PRO HB2 H 2.338 0.01 1 3 9 1 PRO HB3 H 2.037 0.01 1 4 9 1 PRO HG2 H 2.111 0.01 1 5 9 1 PRO HG3 H 2.063 0.01 1 6 9 1 PRO HD2 H 3.762 0.01 1 7 9 1 PRO HD3 H 3.716 0.01 1 8 9 1 PRO C C 176.814 0.1 1 9 9 1 PRO CA C 62.42 0.1 1 10 9 1 PRO CB C 32.064 0.1 1 11 9 1 PRO CG C 27.31 0.1 1 12 9 1 PRO CD C 49.423 0.1 1 13 10 2 ILE H H 8.277 0.01 1 14 10 2 ILE HA H 4.417 0.01 1 15 10 2 ILE HB H 1.767 0.01 1 16 10 2 ILE HG12 H 1.015 0.01 1 17 10 2 ILE HG13 H 1.015 0.01 1 18 10 2 ILE HG2 H 0.961 0.01 1 19 10 2 ILE HD1 H 0.921 0.01 1 20 10 2 ILE C C 177.311 0.1 1 21 10 2 ILE CA C 62.248 0.1 1 22 10 2 ILE CB C 38.326 0.1 1 23 10 2 ILE CG1 C 28.78 0.1 1 24 10 2 ILE CG2 C 18.112 0.1 1 25 10 2 ILE CD1 C 13.569 0.1 1 26 10 2 ILE N N 121.966 0.1 1 27 11 3 ARG H H 9.559 0.01 1 28 11 3 ARG HA H 4.869 0.01 1 29 11 3 ARG HB2 H 1.663 0.01 1 30 11 3 ARG HB3 H 1.898 0.01 1 31 11 3 ARG HG2 H 1.687 0.01 1 32 11 3 ARG HG3 H 1.687 0.01 1 33 11 3 ARG HD2 H 3.359 0.01 1 34 11 3 ARG HD3 H 3.294 0.01 1 35 11 3 ARG C C 174.688 0.1 1 36 11 3 ARG CA C 54.9 0.1 1 37 11 3 ARG CB C 31.329 0.1 1 38 11 3 ARG CG C 26.682 0.1 1 39 11 3 ARG CD C 44.141 0.1 1 40 11 3 ARG N N 127.621 0.1 1 41 12 4 LYS H H 8.401 0.01 1 42 12 4 LYS HA H 5.559 0.01 1 43 12 4 LYS HB2 H 1.719 0.01 1 44 12 4 LYS HB3 H 1.852 0.01 1 45 12 4 LYS HG2 H 1.56 0.01 1 46 12 4 LYS HG3 H 1.342 0.01 1 47 12 4 LYS HD2 H 1.732 0.01 1 48 12 4 LYS HD3 H 1.732 0.01 1 49 12 4 LYS C C 176.684 0.1 1 50 12 4 LYS CA C 54.96 0.1 1 51 12 4 LYS CB C 33.734 0.1 1 52 12 4 LYS CG C 25.519 0.1 1 53 12 4 LYS CD C 29.224 0.1 1 54 12 4 LYS CE C 41.817 0.1 1 55 12 4 LYS N N 120.904 0.1 1 56 13 5 VAL H H 9.258 0.01 1 57 13 5 VAL HA H 4.379 0.01 1 58 13 5 VAL HB H 1.905 0.01 1 59 13 5 VAL HG1 H 0.919 0.01 1 60 13 5 VAL HG2 H 0.919 0.01 1 61 13 5 VAL C C 173.627 0.1 1 62 13 5 VAL CA C 61.391 0.1 1 63 13 5 VAL CB C 36.239 0.1 1 64 13 5 VAL CG1 C 21.377 0.1 1 65 13 5 VAL CG2 C 21.377 0.1 1 66 13 5 VAL N N 125.94 0.1 1 67 14 6 LEU H H 8.61 0.01 1 68 14 6 LEU HA H 5.228 0.01 1 69 14 6 LEU HB2 H 1.659 0.01 1 70 14 6 LEU HB3 H 1.659 0.01 1 71 14 6 LEU HG H 1.571 0.01 1 72 14 6 LEU HD1 H 0.943 0.01 1 73 14 6 LEU HD2 H 0.943 0.01 1 74 14 6 LEU C C 175.226 0.1 1 75 14 6 LEU CA C 53.932 0.1 1 76 14 6 LEU CB C 43.782 0.1 1 77 14 6 LEU CG C 27.63 0.1 1 78 14 6 LEU CD1 C 24.449 0.1 1 79 14 6 LEU CD2 C 24.449 0.1 1 80 14 6 LEU N N 128.883 0.1 1 81 15 7 LEU H H 9.341 0.01 1 82 15 7 LEU HA H 4.645 0.01 1 83 15 7 LEU HB2 H 1.667 0.01 1 84 15 7 LEU HB3 H 1.874 0.01 1 85 15 7 LEU HG H 1.672 0.01 1 86 15 7 LEU HD1 H 0.82 0.01 1 87 15 7 LEU HD2 H 0.82 0.01 1 88 15 7 LEU C C 173.904 0.1 1 89 15 7 LEU CA C 54.593 0.1 1 90 15 7 LEU CB C 45.517 0.1 1 91 15 7 LEU CG C 26.516 0.1 1 92 15 7 LEU CD1 C 28.404 0.1 1 93 15 7 LEU CD2 C 26.654 0.1 1 94 15 7 LEU N N 127.53 0.1 1 95 16 8 LEU H H 8.139 0.01 1 96 16 8 LEU HA H 5.049 0.01 1 97 16 8 LEU HB2 H 1.623 0.01 1 98 16 8 LEU HB3 H 1.671 0.01 1 99 16 8 LEU HG H 1.573 0.01 1 100 16 8 LEU HD1 H 0.803 0.01 1 101 16 8 LEU HD2 H 0.948 0.01 1 102 16 8 LEU C C 175.332 0.1 1 103 16 8 LEU CA C 53.997 0.1 1 104 16 8 LEU CB C 43.565 0.1 1 105 16 8 LEU CG C 27.751 0.1 1 106 16 8 LEU CD1 C 24.468 0.1 1 107 16 8 LEU CD2 C 24.468 0.1 1 108 16 8 LEU N N 125.634 0.1 1 109 17 9 LYS H H 8.517 0.01 1 110 17 9 LYS HA H 4.72 0.01 1 111 17 9 LYS HB2 H 1.731 0.01 1 112 17 9 LYS HB3 H 1.731 0.01 1 113 17 9 LYS HG2 H 1.473 0.01 1 114 17 9 LYS HG3 H 1.331 0.01 1 115 17 9 LYS HD2 H 1.587 0.01 1 116 17 9 LYS HD3 H 1.496 0.01 1 117 17 9 LYS HE2 H 3.193 0.01 1 118 17 9 LYS HE3 H 3.074 0.01 1 119 17 9 LYS C C 176.44 0.1 1 120 17 9 LYS CA C 54.488 0.1 1 121 17 9 LYS CB C 35.955 0.1 1 122 17 9 LYS CG C 22.029 0.1 1 123 17 9 LYS CD C 29.593 0.1 1 124 17 9 LYS CE C 41.776 0.1 1 125 17 9 LYS N N 123.914 0.1 1 126 18 10 GLU H H 9.703 0.01 1 127 18 10 GLU HA H 4.653 0.01 1 128 18 10 GLU HB2 H 2.312 0.01 1 129 18 10 GLU HB3 H 1.614 0.01 1 130 18 10 GLU HG2 H 2.465 0.01 1 131 18 10 GLU HG3 H 2.322 0.01 1 132 18 10 GLU C C 179.401 0.1 1 133 18 10 GLU CA C 55.918 0.1 1 134 18 10 GLU CB C 30.892 0.1 1 135 18 10 GLU CG C 36.6 0.1 1 136 18 10 GLU N N 126.102 0.1 1 137 19 11 ASP H H 9.396 0.01 1 138 19 11 ASP HA H 4.412 0.01 1 139 19 11 ASP HB2 H 2.845 0.01 1 140 19 11 ASP HB3 H 2.845 0.01 1 141 19 11 ASP C C 176.747 0.1 1 142 19 11 ASP CA C 58.007 0.1 1 143 19 11 ASP CB C 40.378 0.1 1 144 19 11 ASP N N 122.065 0.1 1 145 20 12 HIS H H 7.827 0.01 1 146 20 12 HIS HA H 4.729 0.01 1 147 20 12 HIS HB2 H 3.465 0.01 1 148 20 12 HIS HB3 H 3.062 0.01 1 149 20 12 HIS HD2 H 7.914 0.01 1 150 20 12 HIS HE1 H 7.101 0.01 1 151 20 12 HIS C C 175.028 0.1 1 152 20 12 HIS CA C 56.365 0.1 1 153 20 12 HIS CB C 30.379 0.1 1 154 20 12 HIS N N 112.418 0.1 1 155 21 13 GLU H H 7.317 0.01 1 156 21 13 GLU HA H 4.591 0.01 1 157 21 13 GLU HB2 H 2.155 0.01 1 158 21 13 GLU HG2 H 1.797 0.01 1 159 21 13 GLU HG3 H 2.056 0.01 1 160 21 13 GLU C C 176.608 0.1 1 161 21 13 GLU CA C 55.121 0.1 1 162 21 13 GLU CB C 32.818 0.1 1 163 21 13 GLU CG C 36.842 0.1 1 164 21 13 GLU N N 120.493 0.1 1 165 22 14 GLY H H 8.471 0.01 1 166 22 14 GLY HA2 H 4.592 0.01 1 167 22 14 GLY HA3 H 3.884 0.01 1 168 22 14 GLY C C 173.269 0.1 1 169 22 14 GLY CA C 43.863 0.1 1 170 22 14 GLY N N 108.843 0.1 1 171 23 15 LEU H H 8.322 0.01 1 172 23 15 LEU HA H 4.052 0.01 1 173 23 15 LEU HB2 H 1.922 0.01 1 174 23 15 LEU HB3 H 1.486 0.01 1 175 23 15 LEU HG H 1.92 0.01 1 176 23 15 LEU HD1 H 1.032 0.01 1 177 23 15 LEU HD2 H 1.131 0.01 1 178 23 15 LEU C C 177.986 0.1 1 179 23 15 LEU CA C 57.239 0.1 1 180 23 15 LEU CB C 43.875 0.1 1 181 23 15 LEU CG C 27.307 0.1 1 182 23 15 LEU CD1 C 25.161 0.1 1 183 23 15 LEU CD2 C 26.641 0.1 1 184 23 15 LEU N N 115.011 0.1 1 185 24 16 GLY H H 8.61 0.01 1 186 24 16 GLY HA2 H 4.397 0.01 1 187 24 16 GLY HA3 H 4.009 0.01 1 188 24 16 GLY C C 175.826 0.1 1 189 24 16 GLY CA C 46.243 0.1 1 190 24 16 GLY N N 101.513 0.1 1 191 25 17 ILE H H 7.274 0.01 1 192 25 17 ILE HA H 5.158 0.01 1 193 25 17 ILE HB H 1.884 0.01 1 194 25 17 ILE HG12 H 1.368 0.01 1 195 25 17 ILE HG13 H 0.815 0.01 1 196 25 17 ILE HG2 H 0.738 0.01 1 197 25 17 ILE HD1 H 0.689 0.01 1 198 25 17 ILE C C 175.464 0.1 1 199 25 17 ILE CA C 58.983 0.1 1 200 25 17 ILE CB C 42.284 0.1 1 201 25 17 ILE CG1 C 25.487 0.1 1 202 25 17 ILE CG2 C 18.537 0.1 1 203 25 17 ILE CD1 C 13.702 0.1 1 204 25 17 ILE N N 112.588 0.1 1 205 26 18 SER H H 8.331 0.01 1 206 26 18 SER HA H 5.097 0.01 1 207 26 18 SER HB2 H 4.033 0.01 1 208 26 18 SER HB3 H 3.775 0.01 1 209 26 18 SER C C 173.459 0.1 1 210 26 18 SER CA C 57.486 0.1 1 211 26 18 SER CB C 64.59 0.1 1 212 26 18 SER N N 118.137 0.1 1 213 27 19 ILE H H 8.791 0.01 1 214 27 19 ILE HA H 5.806 0.01 1 215 27 19 ILE HB H 1.977 0.01 1 216 27 19 ILE HG12 H 1.515 0.01 1 217 27 19 ILE HG13 H 1.034 0.01 1 218 27 19 ILE HG2 H 0.746 0.01 1 219 27 19 ILE HD1 H 0.632 0.01 1 220 27 19 ILE C C 175.993 0.1 1 221 27 19 ILE CA C 58.837 0.1 1 222 27 19 ILE CB C 42.947 0.1 1 223 27 19 ILE CG1 C 25.386 0.1 1 224 27 19 ILE CG2 C 18.971 0.1 1 225 27 19 ILE CD1 C 14.865 0.1 1 226 27 19 ILE N N 116.517 0.1 1 227 28 20 THR H H 9.412 0.01 1 228 28 20 THR HA H 4.772 0.01 1 229 28 20 THR HB H 4.146 0.01 1 230 28 20 THR HG2 H 1.167 0.01 1 231 28 20 THR C C 172.814 0.1 1 232 28 20 THR CA C 59.42 0.1 1 233 28 20 THR CB C 70.923 0.1 1 234 28 20 THR CG2 C 20.176 0.1 1 235 28 20 THR N N 116.798 0.1 1 236 29 21 GLY H H 8.253 0.01 1 237 29 21 GLY HA2 H 4.914 0.01 1 238 29 21 GLY HA3 H 3.553 0.01 1 239 29 21 GLY C C 173.889 0.1 1 240 29 21 GLY CA C 45.072 0.1 1 241 29 21 GLY N N 108.277 0.1 1 242 30 22 GLY H H 7.28 0.01 1 243 30 22 GLY HA2 H 4.935 0.01 1 244 30 22 GLY HA3 H 3.938 0.01 1 245 30 22 GLY C C 175.991 0.1 1 246 30 22 GLY CA C 44.108 0.1 1 247 30 22 GLY N N 107.259 0.1 1 248 31 23 LYS H H 8.195 0.01 1 249 31 23 LYS HA H 4.154 0.01 1 250 31 23 LYS HB2 H 1.691 0.01 1 251 31 23 LYS HB3 H 1.503 0.01 1 252 31 23 LYS HG2 H 1.519 0.01 1 253 31 23 LYS HG3 H 1.43 0.01 1 254 31 23 LYS HD2 H 1.776 0.01 1 255 31 23 LYS HD3 H 1.776 0.01 1 256 31 23 LYS HE2 H 3.071 0.01 1 257 31 23 LYS HE3 H 3.034 0.01 1 258 31 23 LYS C C 179.036 0.1 1 259 31 23 LYS CA C 59.502 0.1 1 260 31 23 LYS CB C 33.386 0.1 1 261 31 23 LYS CG C 24.839 0.1 1 262 31 23 LYS CD C 29.17 0.1 1 263 31 23 LYS CE C 41.934 0.1 1 264 31 23 LYS N N 120.844 0.1 1 265 32 24 GLU H H 10.945 0.01 1 266 32 24 GLU HA H 4.27 0.01 1 267 32 24 GLU HB2 H 1.925 0.01 1 268 32 24 GLU HB3 H 1.656 0.01 1 269 32 24 GLU HG2 H 2.208 0.01 1 270 32 24 GLU HG3 H 2.166 0.01 1 271 32 24 GLU C C 176.78 0.1 1 272 32 24 GLU CA C 59.165 0.1 1 273 32 24 GLU CB C 28.153 0.1 1 274 32 24 GLU CG C 36.172 0.1 1 275 32 24 GLU N N 121.228 0.1 1 276 33 25 HIS H H 8.18 0.01 1 277 33 25 HIS HA H 4.94 0.01 1 278 33 25 HIS HB2 H 3.504 0.01 1 279 33 25 HIS HB3 H 2.972 0.01 1 280 33 25 HIS HD2 H 6.848 0.01 1 281 33 25 HIS C C 175.981 0.1 1 282 33 25 HIS CA C 55.527 0.1 1 283 33 25 HIS CB C 32.621 0.1 1 284 33 25 HIS N N 118.397 0.1 1 285 34 26 GLY H H 8.06 0.01 1 286 34 26 GLY HA2 H 4.177 0.01 1 287 34 26 GLY HA3 H 4.006 0.01 1 288 34 26 GLY C C 173.69 0.1 1 289 34 26 GLY CA C 46.09 0.1 1 290 34 26 GLY N N 107.695 0.1 1 291 35 27 VAL H H 7.29 0.01 1 292 35 27 VAL HA H 4.992 0.01 1 293 35 27 VAL HB H 2.284 0.01 1 294 35 27 VAL HG1 H 1.074 0.01 1 295 35 27 VAL HG2 H 1.03 0.01 1 296 35 27 VAL C C 175.827 0.1 1 297 35 27 VAL CA C 58.957 0.1 1 298 35 27 VAL CB C 34.416 0.1 1 299 35 27 VAL CG1 C 22.081 0.1 1 300 35 27 VAL CG2 C 20.259 0.1 1 301 35 27 VAL N N 112.381 0.1 1 302 36 28 PRO HA H 4.662 0.01 1 303 36 28 PRO HB2 H 2.494 0.01 1 304 36 28 PRO HB3 H 1.78 0.01 1 305 36 28 PRO HG2 H 2.012 0.01 1 306 36 28 PRO HG3 H 1.814 0.01 1 307 36 28 PRO HD2 H 3.864 0.01 1 308 36 28 PRO HD3 H 3.514 0.01 1 309 36 28 PRO C C 174.477 0.1 1 310 36 28 PRO CA C 62.396 0.1 1 311 36 28 PRO CB C 32.806 0.1 1 312 36 28 PRO CG C 27.263 0.1 1 313 36 28 PRO CD C 50.957 0.1 1 314 37 29 ILE H H 8.298 0.01 1 315 37 29 ILE HA H 4.416 0.01 1 316 37 29 ILE HB H 2.407 0.01 1 317 37 29 ILE HG12 H 2.012 0.01 1 318 37 29 ILE HG13 H 1.325 0.01 1 319 37 29 ILE HG2 H 0.878 0.01 1 320 37 29 ILE HD1 H 0.69 0.01 1 321 37 29 ILE C C 175.268 0.1 1 322 37 29 ILE CA C 59.215 0.1 1 323 37 29 ILE CB C 34.514 0.1 1 324 37 29 ILE CG1 C 26.311 0.1 1 325 37 29 ILE CG2 C 18.533 0.1 1 326 37 29 ILE CD1 C 9.554 0.1 1 327 37 29 ILE N N 118.21 0.1 1 328 38 30 LEU H H 8.587 0.01 1 329 38 30 LEU HA H 5.292 0.01 1 330 38 30 LEU HB2 H 1.504 0.01 1 331 38 30 LEU HB3 H 1.125 0.01 1 332 38 30 LEU HG H 1.695 0.01 1 333 38 30 LEU HD1 H 0.782 0.01 1 334 38 30 LEU HD2 H 0.709 0.01 1 335 38 30 LEU C C 177.32 0.1 1 336 38 30 LEU CA C 52.936 0.1 1 337 38 30 LEU CB C 45.871 0.1 1 338 38 30 LEU CG C 27.767 0.1 1 339 38 30 LEU CD1 C 26.178 0.1 1 340 38 30 LEU CD2 C 24.549 0.1 1 341 38 30 LEU N N 128.863 0.1 1 342 39 31 ILE H H 9.025 0.01 1 343 39 31 ILE HA H 4.311 0.01 1 344 39 31 ILE HB H 2.291 0.01 1 345 39 31 ILE HG12 H 1.963 0.01 1 346 39 31 ILE HG13 H 1.963 0.01 1 347 39 31 ILE HG2 H 0.849 0.01 1 348 39 31 ILE HD1 H 0.87 0.01 1 349 39 31 ILE C C 176.199 0.1 1 350 39 31 ILE CA C 63.353 0.1 1 351 39 31 ILE CB C 37.23 0.1 1 352 39 31 ILE CG1 C 28.681 0.1 1 353 39 31 ILE CG2 C 18.079 0.1 1 354 39 31 ILE CD1 C 14.042 0.1 1 355 39 31 ILE N N 120.333 0.1 1 356 40 32 SER H H 9.293 0.01 1 357 40 32 SER HA H 4.687 0.01 1 358 40 32 SER HB2 H 3.997 0.01 1 359 40 32 SER HB3 H 3.556 0.01 1 360 40 32 SER C C 174.897 0.1 1 361 40 32 SER CA C 58.505 0.1 1 362 40 32 SER CB C 64.932 0.1 1 363 40 32 SER N N 124.994 0.1 1 364 41 33 GLU H H 7.448 0.01 1 365 41 33 GLU HA H 4.467 0.01 1 366 41 33 GLU HB2 H 1.919 0.01 1 367 41 33 GLU HB3 H 1.86 0.01 1 368 41 33 GLU HG2 H 2.229 0.01 1 369 41 33 GLU HG3 H 2.121 0.01 1 370 41 33 GLU C C 173.993 0.1 1 371 41 33 GLU CA C 56.648 0.1 1 372 41 33 GLU CB C 34.938 0.1 1 373 41 33 GLU CG C 36.651 0.1 1 374 41 33 GLU N N 119.905 0.1 1 375 42 34 ILE H H 8.592 0.01 1 376 42 34 ILE HA H 4.378 0.01 1 377 42 34 ILE HB H 1.831 0.01 1 378 42 34 ILE HG12 H 1.471 0.01 1 379 42 34 ILE HG13 H 1.01 0.01 1 380 42 34 ILE HG2 H 0.796 0.01 1 381 42 34 ILE HD1 H 0.6 0.01 1 382 42 34 ILE C C 175.281 0.1 1 383 42 34 ILE CA C 59.253 0.1 1 384 42 34 ILE CB C 38.599 0.1 1 385 42 34 ILE CG1 C 27.224 0.1 1 386 42 34 ILE CG2 C 17.074 0.1 1 387 42 34 ILE CD1 C 12.683 0.1 1 388 42 34 ILE N N 123.638 0.1 1 389 43 35 HIS H H 7.938 0.01 1 390 43 35 HIS HA H 4.986 0.01 1 391 43 35 HIS HB2 H 3.208 0.01 1 392 43 35 HIS HB3 H 2.685 0.01 1 393 43 35 HIS HD2 H 6.612 0.01 1 394 43 35 HIS HE1 H 7.639 0.01 1 395 43 35 HIS C C 174.487 0.1 1 396 43 35 HIS CA C 53.965 0.1 1 397 43 35 HIS CB C 30.649 0.1 1 398 43 35 HIS N N 128.409 0.1 1 399 44 36 PRO HA H 4.402 0.01 1 400 44 36 PRO HB2 H 2.448 0.01 1 401 44 36 PRO HB3 H 2.095 0.01 1 402 44 36 PRO HG2 H 2.191 0.01 1 403 44 36 PRO HG3 H 2.278 0.01 1 404 44 36 PRO HD2 H 4.332 0.01 1 405 44 36 PRO HD3 H 3.882 0.01 1 406 44 36 PRO C C 178.698 0.1 1 407 44 36 PRO CA C 64.087 0.1 1 408 44 36 PRO CB C 32.099 0.1 1 409 44 36 PRO CG C 27.859 0.1 1 410 44 36 PRO CD C 51.395 0.1 1 411 45 37 GLY H H 10.606 0.01 1 412 45 37 GLY HA2 H 4.343 0.01 1 413 45 37 GLY HA3 H 3.915 0.01 1 414 45 37 GLY C C 174.177 0.1 1 415 45 37 GLY CA C 45.736 0.1 1 416 45 37 GLY N N 113.373 0.1 1 417 46 38 GLN H H 7.247 0.01 1 418 46 38 GLN HA H 4.734 0.01 1 419 46 38 GLN HB2 H 2.476 0.01 1 420 46 38 GLN HB3 H 2.637 0.01 1 421 46 38 GLN HG2 H 3.21 0.01 1 422 46 38 GLN HE21 H 6.949 0.01 1 423 46 38 GLN HE22 H 7.682 0.01 1 424 46 38 GLN C C 174.067 0.1 1 425 46 38 GLN CA C 55.681 0.1 1 426 46 38 GLN CB C 27.259 0.1 1 427 46 38 GLN N N 120.531 0.1 1 428 46 38 GLN NE2 N 112.393 0.1 1 429 47 39 PRO HA H 4.056 0.01 1 430 47 39 PRO HB2 H 2.541 0.01 1 431 47 39 PRO HB3 H 2.023 0.01 1 432 47 39 PRO HG2 H 2.624 0.01 1 433 47 39 PRO HG3 H 2.073 0.01 1 434 47 39 PRO HD2 H 3.852 0.01 1 435 47 39 PRO HD3 H 3.852 0.01 1 436 47 39 PRO C C 178.067 0.1 1 437 47 39 PRO CA C 68.535 0.1 1 438 47 39 PRO CB C 32.129 0.1 1 439 47 39 PRO CG C 31.604 0.1 1 440 48 40 ALA H H 7.721 0.01 1 441 48 40 ALA HA H 4.119 0.01 1 442 48 40 ALA HB H 1.241 0.01 1 443 48 40 ALA C C 179.178 0.1 1 444 48 40 ALA CA C 55.256 0.1 1 445 48 40 ALA CB C 19.212 0.1 1 446 48 40 ALA N N 118.439 0.1 1 447 49 41 ASP H H 8.977 0.01 1 448 49 41 ASP HA H 4.346 0.01 1 449 49 41 ASP HB2 H 2.912 0.01 1 450 49 41 ASP HB3 H 2.912 0.01 1 451 49 41 ASP C C 178.398 0.1 1 452 49 41 ASP CA C 56.856 0.1 1 453 49 41 ASP CB C 43.115 0.1 1 454 49 41 ASP N N 122.611 0.1 1 455 50 42 ARG H H 8.216 0.01 1 456 50 42 ARG HA H 4.068 0.01 1 457 50 42 ARG HB2 H 1.91 0.01 1 458 50 42 ARG HB3 H 1.968 0.01 1 459 50 42 ARG HG2 H 1.852 0.01 1 460 50 42 ARG HG3 H 1.565 0.01 1 461 50 42 ARG HD2 H 3.406 0.01 1 462 50 42 ARG HD3 H 3.269 0.01 1 463 50 42 ARG C C 178.762 0.1 1 464 50 42 ARG CA C 59.544 0.1 1 465 50 42 ARG CB C 30.803 0.1 1 466 50 42 ARG CG C 27.72 0.1 1 467 50 42 ARG CD C 43.828 0.1 1 468 50 42 ARG N N 115.305 0.1 1 469 51 43 CYS H H 7.872 0.01 1 470 51 43 CYS HA H 4.729 0.01 1 471 51 43 CYS HB2 H 3.334 0.01 1 472 51 43 CYS HB3 H 3.334 0.01 1 473 51 43 CYS C C 176.438 0.1 1 474 51 43 CYS CA C 59.801 0.1 1 475 51 43 CYS CB C 27.725 0.1 1 476 51 43 CYS N N 113.715 0.1 1 477 52 44 GLY H H 7.496 0.01 1 478 52 44 GLY HA2 H 4.225 0.01 1 479 52 44 GLY HA3 H 4.098 0.01 1 480 52 44 GLY C C 174.387 0.1 1 481 52 44 GLY CA C 46.494 0.1 1 482 52 44 GLY N N 109.103 0.1 1 483 53 45 GLY H H 7.79 0.01 1 484 53 45 GLY HA2 H 4.448 0.01 1 485 53 45 GLY HA3 H 3.771 0.01 1 486 53 45 GLY C C 172.721 0.1 1 487 53 45 GLY CA C 44.841 0.1 1 488 53 45 GLY N N 106.013 0.1 1 489 54 46 LEU H H 7.62 0.01 1 490 54 46 LEU HA H 4.572 0.01 1 491 54 46 LEU HB2 H 1.371 0.01 1 492 54 46 LEU HB3 H 1.036 0.01 1 493 54 46 LEU HG H 1.33 0.01 1 494 54 46 LEU HD1 H 0.322 0.01 1 495 54 46 LEU HD2 H 0.636 0.01 1 496 54 46 LEU C C 174.585 0.1 1 497 54 46 LEU CA C 52.839 0.1 1 498 54 46 LEU CB C 45.339 0.1 1 499 54 46 LEU CG C 26.624 0.1 1 500 54 46 LEU CD1 C 25.45 0.1 1 501 54 46 LEU CD2 C 24.148 0.1 1 502 54 46 LEU N N 119.257 0.1 1 503 55 47 HIS H H 9.278 0.01 1 504 55 47 HIS HA H 4.836 0.01 1 505 55 47 HIS HB2 H 3.165 0.01 1 506 55 47 HIS HB3 H 2.773 0.01 1 507 55 47 HIS HD2 H 7.099 0.01 1 508 55 47 HIS HE1 H 6.988 0.01 1 509 55 47 HIS C C 174.669 0.1 1 510 55 47 HIS CA C 53.971 0.1 1 511 55 47 HIS CB C 32.643 0.1 1 512 55 47 HIS N N 119.619 0.1 1 513 56 48 VAL H H 8.697 0.01 1 514 56 48 VAL HA H 3.566 0.01 1 515 56 48 VAL HB H 2.015 0.01 1 516 56 48 VAL HG1 H 1.005 0.01 1 517 56 48 VAL HG2 H 1.005 0.01 1 518 56 48 VAL C C 177.603 0.1 1 519 56 48 VAL CA C 65.393 0.1 1 520 56 48 VAL CB C 31.324 0.1 1 521 56 48 VAL CG1 C 22.451 0.1 1 522 56 48 VAL CG2 C 21.597 0.1 1 523 56 48 VAL N N 122.067 0.1 1 524 57 49 GLY H H 9.068 0.01 1 525 57 49 GLY HA2 H 4.609 0.01 1 526 57 49 GLY HA3 H 3.472 0.01 1 527 57 49 GLY C C 173.72 0.1 1 528 57 49 GLY CA C 44.982 0.1 1 529 57 49 GLY N N 115.969 0.1 1 530 58 50 ASP H H 8.163 0.01 1 531 58 50 ASP HA H 5.256 0.01 1 532 58 50 ASP HB2 H 3.129 0.01 1 533 58 50 ASP HB3 H 2.292 0.01 1 534 58 50 ASP C C 175.594 0.1 1 535 58 50 ASP CA C 55.568 0.1 1 536 58 50 ASP CB C 41.972 0.1 1 537 58 50 ASP N N 120.245 0.1 1 538 59 51 ALA H H 9.521 0.01 1 539 59 51 ALA HA H 5.491 0.01 1 540 59 51 ALA HB H 1.355 0.01 1 541 59 51 ALA C C 177.611 0.1 1 542 59 51 ALA CA C 49.788 0.1 1 543 59 51 ALA CB C 20.363 0.1 1 544 59 51 ALA N N 123.64 0.1 1 545 60 52 ILE H H 8.757 0.01 1 546 60 52 ILE HA H 4.413 0.01 1 547 60 52 ILE HB H 1.737 0.01 1 548 60 52 ILE HG12 H 1.601 0.01 1 549 60 52 ILE HG13 H 1.739 0.01 1 550 60 52 ILE HG2 H 0.862 0.01 1 551 60 52 ILE HD1 H 13.891 0.1 1 552 60 52 ILE C C 174.839 0.1 1 553 60 52 ILE CA C 61.268 0.1 1 554 60 52 ILE CB C 38.204 0.1 1 555 60 52 ILE CG1 C 26.93 0.1 1 556 60 52 ILE CG2 C 20.259 0.1 1 557 60 52 ILE CD1 C 13.891 0.1 1 558 60 52 ILE N N 119.968 0.1 1 559 61 53 LEU H H 9.201 0.01 1 560 61 53 LEU HA H 4.331 0.01 1 561 61 53 LEU HB2 H 1.684 0.01 1 562 61 53 LEU HB3 H 1.456 0.01 1 563 61 53 LEU HG H 1.748 0.01 1 564 61 53 LEU HD1 H 0.848 0.01 1 565 61 53 LEU HD2 H 0.938 0.01 1 566 61 53 LEU C C 177.457 0.1 1 567 61 53 LEU CA C 55.87 0.1 1 568 61 53 LEU CB C 41.774 0.1 1 569 61 53 LEU CG C 26.949 0.1 1 570 61 53 LEU CD1 C 21.971 0.1 1 571 61 53 LEU CD2 C 25.831 0.1 1 572 61 53 LEU N N 126.785 0.1 1 573 62 54 ALA H H 7.965 0.01 1 574 62 54 ALA HA H 5.161 0.01 1 575 62 54 ALA HB H 1.311 0.01 1 576 62 54 ALA C C 175.598 0.1 1 577 62 54 ALA CA C 51.966 0.1 1 578 62 54 ALA CB C 22.788 0.1 1 579 62 54 ALA N N 117.277 0.1 1 580 63 55 VAL H H 8.349 0.01 1 581 63 55 VAL HA H 4.964 0.01 1 582 63 55 VAL HB H 1.597 0.01 1 583 63 55 VAL HG1 H 0.721 0.01 1 584 63 55 VAL HG2 H 0.458 0.01 1 585 63 55 VAL C C 174.002 0.1 1 586 63 55 VAL CA C 58.581 0.1 1 587 63 55 VAL CB C 34.461 0.1 1 588 63 55 VAL CG1 C 20.259 0.1 1 589 63 55 VAL CG2 C 22.462 0.1 1 590 63 55 VAL N N 116.159 0.1 1 591 64 56 ASN H H 9.896 0.01 1 592 64 56 ASN HA H 4.665 0.01 1 593 64 56 ASN HB2 H 3.378 0.01 1 594 64 56 ASN HB3 H 2.787 0.01 1 595 64 56 ASN HD21 H 7.236 0.01 1 596 64 56 ASN HD22 H 8.096 0.01 1 597 64 56 ASN C C 174.002 0.1 1 598 64 56 ASN CA C 53.662 0.1 1 599 64 56 ASN CB C 37.367 0.1 1 600 64 56 ASN N N 127.214 0.1 1 601 64 56 ASN ND2 N 112.204 0.1 1 602 65 57 GLY H H 8.98 0.01 1 603 65 57 GLY HA2 H 4.173 0.01 1 604 65 57 GLY HA3 H 3.681 0.01 1 605 65 57 GLY C C 174.252 0.1 1 606 65 57 GLY CA C 45.451 0.1 1 607 65 57 GLY N N 102.99 0.1 1 608 66 58 VAL H H 8.611 0.01 1 609 66 58 VAL HA H 3.986 0.01 1 610 66 58 VAL HB H 2.392 0.01 1 611 66 58 VAL HG1 H 1.013 0.01 1 612 66 58 VAL HG2 H 1.013 0.01 1 613 66 58 VAL C C 175.549 0.1 1 614 66 58 VAL CA C 62.841 0.1 1 615 66 58 VAL CB C 31.198 0.1 1 616 66 58 VAL CG1 C 21.421 0.1 1 617 66 58 VAL CG2 C 21.421 0.1 1 618 66 58 VAL N N 125.364 0.1 1 619 67 59 ASN H H 8.619 0.01 1 620 67 59 ASN HA H 4.601 0.01 1 621 67 59 ASN HB2 H 3.045 0.01 1 622 67 59 ASN HB3 H 3.045 0.01 1 623 67 59 ASN HD21 H 7.076 0.01 1 624 67 59 ASN HD22 H 7.678 0.01 1 625 67 59 ASN C C 176.144 0.1 1 626 67 59 ASN CA C 54.364 0.1 1 627 67 59 ASN CB C 39.141 0.1 1 628 67 59 ASN N N 126.042 0.1 1 629 67 59 ASN ND2 N 112.091 0.1 1 630 68 60 LEU H H 9.129 0.01 1 631 68 60 LEU HA H 4.97 0.01 1 632 68 60 LEU HB2 H 1.838 0.01 1 633 68 60 LEU HB3 H 1.426 0.01 1 634 68 60 LEU HG H 1.837 0.01 1 635 68 60 LEU HD1 H 0.826 0.01 1 636 68 60 LEU HD2 H 0.908 0.01 1 637 68 60 LEU C C 179.671 0.1 1 638 68 60 LEU CA C 54.111 0.1 1 639 68 60 LEU CB C 43.374 0.1 1 640 68 60 LEU CD1 C 26.052 0.1 1 641 68 60 LEU CD2 C 24.516 0.1 1 642 68 60 LEU N N 127.251 0.1 1 643 69 61 ARG H H 8.485 0.01 1 644 69 61 ARG HA H 4.284 0.01 1 645 69 61 ARG HB2 H 1.941 0.01 1 646 69 61 ARG HB3 H 1.878 0.01 1 647 69 61 ARG HG2 H 2.185 0.01 1 648 69 61 ARG HG3 H 1.664 0.01 1 649 69 61 ARG HD2 H 3.405 0.01 1 650 69 61 ARG HD3 H 3.382 0.01 1 651 69 61 ARG C C 176.875 0.1 1 652 69 61 ARG CA C 59.193 0.1 1 653 69 61 ARG CB C 30.421 0.1 1 654 69 61 ARG CG C 26.95 0.1 1 655 69 61 ARG CD C 43.859 0.1 1 656 69 61 ARG N N 123.483 0.1 1 657 70 62 ASP H H 8.813 0.01 1 658 70 62 ASP HA H 4.855 0.01 1 659 70 62 ASP HB2 H 2.912 0.01 1 660 70 62 ASP HB3 H 2.485 0.01 1 661 70 62 ASP C C 175.257 0.1 1 662 70 62 ASP CA C 53.927 0.1 1 663 70 62 ASP CB C 41.524 0.1 1 664 70 62 ASP N N 118.089 0.1 1 665 71 63 THR H H 7.434 0.01 1 666 71 63 THR HA H 4.506 0.01 1 667 71 63 THR HB H 4.121 0.01 1 668 71 63 THR HG2 H 1.391 0.01 1 669 71 63 THR C C 176.251 0.1 1 670 71 63 THR CA C 62.152 0.1 1 671 71 63 THR CB C 70.971 0.1 1 672 71 63 THR CG2 C 22.699 0.1 1 673 71 63 THR N N 111.46 0.1 1 674 72 64 LYS H H 9.161 0.01 1 675 72 64 LYS HA H 4.816 0.01 1 676 72 64 LYS HB2 H 2.403 0.01 1 677 72 64 LYS HB3 H 1.842 0.01 1 678 72 64 LYS HG2 H 1.491 0.01 1 679 72 64 LYS HG3 H 1.491 0.01 1 680 72 64 LYS HD2 H 1.638 0.01 1 681 72 64 LYS HD3 H 1.823 0.01 1 682 72 64 LYS HE2 H 3.032 0.01 1 683 72 64 LYS HE3 H 3.07 0.01 1 684 72 64 LYS C C 177.47 0.1 1 685 72 64 LYS CA C 56.93 0.1 1 686 72 64 LYS CB C 33.828 0.1 1 687 72 64 LYS CG C 27.027 0.1 1 688 72 64 LYS CD C 29.264 0.1 1 689 72 64 LYS CE C 41.916 0.1 1 690 72 64 LYS N N 125.196 0.1 1 691 73 65 HIS H H 10.368 0.01 1 692 73 65 HIS HA H 4.022 0.01 1 693 73 65 HIS HB2 H 3.812 0.01 1 694 73 65 HIS HB3 H 3.373 0.01 1 695 73 65 HIS HD2 H 6.741 0.01 1 696 73 65 HIS HE1 H 7.715 0.01 1 697 73 65 HIS C C 177.224 0.1 1 698 73 65 HIS CA C 63.129 0.1 1 699 73 65 HIS CB C 30.661 0.1 1 700 73 65 HIS N N 125.013 0.1 1 701 74 66 LYS H H 9.542 0.01 1 702 74 66 LYS HA H 4.045 0.01 1 703 74 66 LYS HB2 H 2.083 0.01 1 704 74 66 LYS HB3 H 1.932 0.01 1 705 74 66 LYS HG2 H 1.619 0.01 1 706 74 66 LYS HG3 H 1.672 0.01 1 707 74 66 LYS HD2 H 1.841 0.01 1 708 74 66 LYS HD3 H 1.841 0.01 1 709 74 66 LYS HE2 H 3.133 0.01 1 710 74 66 LYS HE3 H 3.133 0.01 1 711 74 66 LYS C C 179.577 0.1 1 712 74 66 LYS CA C 59.656 0.1 1 713 74 66 LYS CB C 32.136 0.1 1 714 74 66 LYS CG C 25.188 0.1 1 715 74 66 LYS CD C 29.268 0.1 1 716 74 66 LYS CE C 41.939 0.1 1 717 74 66 LYS N N 115.475 0.1 1 718 75 67 GLU H H 7.121 0.01 1 719 75 67 GLU HA H 4.193 0.01 1 720 75 67 GLU HB2 H 2.419 0.01 1 721 75 67 GLU HB3 H 2.139 0.01 1 722 75 67 GLU HG2 H 2.822 0.01 1 723 75 67 GLU HG3 H 2.431 0.01 1 724 75 67 GLU C C 178.539 0.1 1 725 75 67 GLU CA C 58.929 0.1 1 726 75 67 GLU CB C 29.858 0.1 1 727 75 67 GLU CG C 36.861 0.1 1 728 75 67 GLU N N 118.67 0.1 1 729 76 68 ALA H H 8.288 0.01 1 730 76 68 ALA HA H 4.034 0.01 1 731 76 68 ALA HB H 1.521 0.01 1 732 76 68 ALA C C 179.135 0.1 1 733 76 68 ALA CA C 55.625 0.1 1 734 76 68 ALA CB C 18.66 0.1 1 735 76 68 ALA N N 122.395 0.1 1 736 77 69 VAL H H 8.334 0.01 1 737 77 69 VAL HA H 3.534 0.01 1 738 77 69 VAL HB H 2.226 0.01 1 739 77 69 VAL HG1 H 0.948 0.01 1 740 77 69 VAL HG2 H 1.06 0.01 1 741 77 69 VAL C C 179.337 0.1 1 742 77 69 VAL CA C 67.387 0.1 1 743 77 69 VAL CB C 31.814 0.1 1 744 77 69 VAL CG1 C 23.045 0.1 1 745 77 69 VAL CG2 C 21.415 0.1 1 746 77 69 VAL N N 117.544 0.1 1 747 78 70 THR H H 7.908 0.01 1 748 78 70 THR HA H 3.94 0.01 1 749 78 70 THR HB H 4.444 0.01 1 750 78 70 THR HG2 H 1.301 0.01 1 751 78 70 THR C C 176.824 0.1 1 752 78 70 THR CA C 67.025 0.1 1 753 78 70 THR CB C 68.745 0.1 1 754 78 70 THR CG2 C 21.589 0.1 1 755 78 70 THR N N 117.75 0.1 1 756 79 71 ILE H H 8.291 0.01 1 757 79 71 ILE HA H 3.788 0.01 1 758 79 71 ILE HB H 1.853 0.01 1 759 79 71 ILE HG12 H 1.831 0.01 1 760 79 71 ILE HG13 H 1.182 0.01 1 761 79 71 ILE HG2 H 0.869 0.01 1 762 79 71 ILE HD1 H 0.876 0.01 1 763 79 71 ILE C C 180.264 0.1 1 764 79 71 ILE CA C 65.753 0.1 1 765 79 71 ILE CB C 38.861 0.1 1 766 79 71 ILE CG1 C 29.424 0.1 1 767 79 71 ILE CG2 C 17.25 0.1 1 768 79 71 ILE CD1 C 13.798 0.1 1 769 79 71 ILE N N 122.886 0.1 1 770 80 72 LEU H H 8.966 0.01 1 771 80 72 LEU HA H 3.955 0.01 1 772 80 72 LEU HB2 H 2.12 0.01 1 773 80 72 LEU HB3 H 1.512 0.01 1 774 80 72 LEU HG H 1.836 0.01 1 775 80 72 LEU HD1 H 0.924 0.01 1 776 80 72 LEU HD2 H 0.867 0.01 1 777 80 72 LEU C C 179.314 0.1 1 778 80 72 LEU CA C 59.221 0.1 1 779 80 72 LEU CB C 41.378 0.1 1 780 80 72 LEU CG C 28.117 0.1 1 781 80 72 LEU CD1 C 24.454 0.1 1 782 80 72 LEU CD2 C 25.903 0.1 1 783 80 72 LEU N N 120.513 0.1 1 784 81 73 SER H H 8.247 0.01 1 785 81 73 SER HA H 4.457 0.01 1 786 81 73 SER HB2 H 4.222 0.01 1 787 81 73 SER HB3 H 4.222 0.01 1 788 81 73 SER C C 174.53 0.1 1 789 81 73 SER CA C 61.149 0.1 1 790 81 73 SER CB C 63.512 0.1 1 791 81 73 SER N N 113.227 0.1 1 792 82 74 GLN H H 7.493 0.01 1 793 82 74 GLN HA H 4.488 0.01 1 794 82 74 GLN HB2 H 2.313 0.01 1 795 82 74 GLN HB3 H 2.222 0.01 1 796 82 74 GLN HG2 H 2.696 0.01 1 797 82 74 GLN HG3 H 2.587 0.01 1 798 82 74 GLN HE21 H 6.848 0.01 1 799 82 74 GLN HE22 H 7.363 0.01 1 800 82 74 GLN C C 176.371 0.1 1 801 82 74 GLN CA C 55.887 0.1 1 802 82 74 GLN CB C 29.279 0.1 1 803 82 74 GLN CG C 33.971 0.1 1 804 82 74 GLN N N 118.439 0.1 1 805 82 74 GLN NE2 N 110.713 0.1 1 806 83 75 GLN H H 7.258 0.01 1 807 83 75 GLN HA H 4.436 0.01 1 808 83 75 GLN HB2 H 2.16 0.01 1 809 83 75 GLN HB3 H 1.961 0.01 1 810 83 75 GLN HG2 H 3.087 0.01 1 811 83 75 GLN HG3 H 2.107 0.01 1 812 83 75 GLN HE21 H 7.172 0.01 1 813 83 75 GLN HE22 H 7.59 0.01 1 814 83 75 GLN C C 175.528 0.1 1 815 83 75 GLN CA C 54.56 0.1 1 816 83 75 GLN CB C 28.297 0.1 1 817 83 75 GLN CG C 32.161 0.1 1 818 83 75 GLN N N 116.273 0.1 1 819 83 75 GLN NE2 N 114.507 0.1 1 820 84 76 ARG H H 8.857 0.01 1 821 84 76 ARG HA H 4.632 0.01 1 822 84 76 ARG HB2 H 1.976 0.01 1 823 84 76 ARG HB3 H 1.81 0.01 1 824 84 76 ARG HG2 H 1.669 0.01 1 825 84 76 ARG HG3 H 1.669 0.01 1 826 84 76 ARG HD2 H 3.079 0.01 1 827 84 76 ARG HD3 H 3.28 0.01 1 828 84 76 ARG C C 174.951 0.1 1 829 84 76 ARG CA C 55.35 0.1 1 830 84 76 ARG CB C 33.928 0.1 1 831 84 76 ARG CG C 26.65 0.1 1 832 84 76 ARG CD C 43.415 0.1 1 833 84 76 ARG N N 121.786 0.1 1 834 85 77 GLY H H 8.556 0.01 1 835 85 77 GLY HA2 H 4.042 0.01 1 836 85 77 GLY HA3 H 3.776 0.01 1 837 85 77 GLY C C 173.108 0.1 1 838 85 77 GLY CA C 46.482 0.1 1 839 85 77 GLY N N 110.047 0.1 1 840 86 78 GLU H H 8.341 0.01 1 841 86 78 GLU HA H 4.808 0.01 1 842 86 78 GLU HB2 H 2.053 0.01 1 843 86 78 GLU HB3 H 2.053 0.01 1 844 86 78 GLU HG2 H 2.247 0.01 1 845 86 78 GLU HG3 H 2.157 0.01 1 846 86 78 GLU C C 176.081 0.1 1 847 86 78 GLU CA C 56.274 0.1 1 848 86 78 GLU CB C 30.156 0.076 1 849 86 78 GLU CG C 37.209 0.1 1 850 86 78 GLU N N 126.005 0.1 1 851 87 79 ILE H H 9.285 0.01 1 852 87 79 ILE HA H 4.447 0.01 1 853 87 79 ILE HB H 1.734 0.01 1 854 87 79 ILE HG12 H 0.698 0.01 1 855 87 79 ILE HG13 H 1.591 0.01 1 856 87 79 ILE HG2 H 0.42 0.01 1 857 87 79 ILE HD1 H 0.668 0.01 1 858 87 79 ILE C C 173.764 0.1 1 859 87 79 ILE CA C 60.907 0.1 1 860 87 79 ILE CB C 40.875 0.1 1 861 87 79 ILE CG1 C 27.596 0.1 1 862 87 79 ILE CG2 C 19.359 0.1 1 863 87 79 ILE CD1 C 15.711 0.1 1 864 87 79 ILE N N 128.855 0.1 1 865 88 80 GLU H H 8.573 0.01 1 866 88 80 GLU HA H 5.169 0.01 1 867 88 80 GLU HB2 H 2.2 0.01 1 868 88 80 GLU HB3 H 1.982 0.01 1 869 88 80 GLU HG2 H 1.956 0.01 1 870 88 80 GLU HG3 H 2.113 0.01 1 871 88 80 GLU C C 175.86 0.1 1 872 88 80 GLU CA C 55.038 0.1 1 873 88 80 GLU CB C 32.372 0.1 1 874 88 80 GLU CG C 37.901 0.1 1 875 88 80 GLU N N 127.435 0.1 1 876 89 81 PHE H H 9.919 0.01 1 877 89 81 PHE HA H 5.149 0.01 1 878 89 81 PHE HB2 H 3.167 0.01 1 879 89 81 PHE HB3 H 2.967 0.01 1 880 89 81 PHE HD1 H 7.245 0.01 1 881 89 81 PHE HD2 H 7.245 0.01 1 882 89 81 PHE HE1 H 7.095 0.01 1 883 89 81 PHE HE2 H 7.095 0.01 1 884 89 81 PHE C C 174.999 0.1 1 885 89 81 PHE CA C 57.115 0.1 1 886 89 81 PHE CB C 42.4 0.1 1 887 89 81 PHE N N 128.075 0.1 1 888 90 82 GLU H H 8.612 0.01 1 889 90 82 GLU HA H 5.427 0.01 1 890 90 82 GLU HB2 H 2.157 0.01 1 891 90 82 GLU HB3 H 1.901 0.01 1 892 90 82 GLU HG2 H 2.189 0.01 1 893 90 82 GLU HG3 H 2.061 0.01 1 894 90 82 GLU C C 176.07 0.1 1 895 90 82 GLU CA C 55.902 0.1 1 896 90 82 GLU CB C 31.87 0.1 1 897 90 82 GLU CG C 37.371 0.1 1 898 90 82 GLU N N 123.564 0.1 1 899 91 83 VAL H H 9.163 0.01 1 900 91 83 VAL HA H 5.943 0.01 1 901 91 83 VAL HB H 2.151 0.01 1 902 91 83 VAL HG1 H 1.025 0.01 1 903 91 83 VAL HG2 H 0.878 0.01 1 904 91 83 VAL C C 173.954 0.1 1 905 91 83 VAL CA C 58.359 0.1 1 906 91 83 VAL CB C 37.528 0.1 1 907 91 83 VAL CG1 C 22.813 0.1 1 908 91 83 VAL CG2 C 18.279 0.1 1 909 91 83 VAL N N 117.843 0.1 1 910 92 84 VAL H H 8.523 0.01 1 911 92 84 VAL HA H 4.655 0.01 1 912 92 84 VAL HB H 2.084 0.01 1 913 92 84 VAL HG1 H 0.981 0.01 1 914 92 84 VAL HG2 H 0.981 0.01 1 915 92 84 VAL C C 172.839 0.1 1 916 92 84 VAL CA C 59.921 0.1 1 917 92 84 VAL CB C 35.672 0.1 1 918 92 84 VAL CG1 C 21.3 0.1 1 919 92 84 VAL CG2 C 20.851 0.1 1 920 92 84 VAL N N 116.486 0.1 1 921 93 85 TYR H H 9.068 0.01 1 922 93 85 TYR HA H 5.07 0.01 1 923 93 85 TYR HB2 H 3.216 0.01 1 924 93 85 TYR HB3 H 2.94 0.01 1 925 93 85 TYR HD1 H 7.159 0.01 1 926 93 85 TYR HD2 H 7.159 0.01 1 927 93 85 TYR HE1 H 6.989 0.01 1 928 93 85 TYR HE2 H 6.989 0.01 1 929 93 85 TYR C C 175.712 0.1 1 930 93 85 TYR CA C 59.472 0.1 1 931 93 85 TYR CB C 38.228 0.1 1 932 93 85 TYR N N 128.798 0.1 1 933 94 86 VAL H H 7.512 0.01 1 934 94 86 VAL HA H 4.34 0.01 1 935 94 86 VAL HB H 2.133 0.01 1 936 94 86 VAL HG1 H 0.94 0.01 1 937 94 86 VAL HG2 H 0.94 0.01 1 938 94 86 VAL CA C 61.607 0.1 1 939 94 86 VAL CB C 33.317 0.1 1 940 94 86 VAL CG1 C 21.756 0.1 1 941 94 86 VAL CG2 C 21.756 0.1 1 942 94 86 VAL N N 124.587 0.1 1 943 95 87 ALA HA H 4.139 0.01 1 944 95 87 ALA HB H 1.426 0.01 1 945 95 87 ALA C C 176.664 0.1 1 946 95 87 ALA CA C 52.626 0.1 1 947 95 87 ALA CB C 19.022 0.1 1 stop_ save_