data_11525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for PriC N-terminal domain ; _BMRB_accession_number 11525 _BMRB_flat_file_name bmr11525.str _Entry_type original _Submission_date 2013-04-24 _Accession_date 2013-04-25 _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 Aramaki Takahiko . . 2 Abe Yoshito . . 3 Katayama Tsutomu . . 4 Ueda Tadashi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 562 "13C chemical shifts" 423 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-05 original author . stop_ _Original_release_date 2013-08-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the N-terminal domain of a replication restart primosome factor, PriC, in Escherichia coli' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23868391 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramaki Takahiko . . 2 Abe Yoshito . . 3 Katayama Tsutomu . . 4 Ueda Tadashi . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PriC N-temrinal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PriC_N-terminal_domain $PriC_N-terminal_domain 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_PriC_N-terminal_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PriC_N-terminal_domain _Molecular_mass 11007.640 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MKTALLLEKLEGQLATLRQR CAPVSQFATLSARFDRHLFQ TRATTLQACLDEAGDNLAAL RHAVEQQQLPQVAWLAEHLA AQLEAIAREASAWSLREW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 THR 4 4 ALA 5 5 LEU 6 6 LEU 7 7 LEU 8 8 GLU 9 9 LYS 10 10 LEU 11 11 GLU 12 12 GLY 13 13 GLN 14 14 LEU 15 15 ALA 16 16 THR 17 17 LEU 18 18 ARG 19 19 GLN 20 20 ARG 21 21 CYS 22 22 ALA 23 23 PRO 24 24 VAL 25 25 SER 26 26 GLN 27 27 PHE 28 28 ALA 29 29 THR 30 30 LEU 31 31 SER 32 32 ALA 33 33 ARG 34 34 PHE 35 35 ASP 36 36 ARG 37 37 HIS 38 38 LEU 39 39 PHE 40 40 GLN 41 41 THR 42 42 ARG 43 43 ALA 44 44 THR 45 45 THR 46 46 LEU 47 47 GLN 48 48 ALA 49 49 CYS 50 50 LEU 51 51 ASP 52 52 GLU 53 53 ALA 54 54 GLY 55 55 ASP 56 56 ASN 57 57 LEU 58 58 ALA 59 59 ALA 60 60 LEU 61 61 ARG 62 62 HIS 63 63 ALA 64 64 VAL 65 65 GLU 66 66 GLN 67 67 GLN 68 68 GLN 69 69 LEU 70 70 PRO 71 71 GLN 72 72 VAL 73 73 ALA 74 74 TRP 75 75 LEU 76 76 ALA 77 77 GLU 78 78 HIS 79 79 LEU 80 80 ALA 81 81 ALA 82 82 GLN 83 83 LEU 84 84 GLU 85 85 ALA 86 86 ILE 87 87 ALA 88 88 ARG 89 89 GLU 90 90 ALA 91 91 SER 92 92 ALA 93 93 TRP 94 94 SER 95 95 LEU 96 96 ARG 97 97 GLU 98 98 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2RT6 "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Pric N- Terminal Domain" 100.00 98 100.00 100.00 3.91e-60 DBJ BAA03055 "primosomal replication protein n' [Escherichia coli]" 100.00 175 100.00 100.00 1.36e-59 DBJ BAB33943 "primosomal replication protein N'' [Escherichia coli O157:H7 str. Sakai]" 100.00 175 96.94 100.00 7.03e-58 DBJ BAE76246 "primosomal replication protein N'' [Escherichia coli str. K12 substr. W3110]" 100.00 175 100.00 100.00 1.36e-59 DBJ BAG76016 "primosomal replication protein N [Escherichia coli SE11]" 100.00 175 98.98 100.00 4.54e-59 DBJ BAI23841 "primosomal replication protein N [Escherichia coli O26:H11 str. 11368]" 100.00 175 98.98 100.00 4.54e-59 EMBL CAP75000 "Primosomal replication protein N'' [Escherichia coli LF82]" 100.00 175 97.96 100.00 1.75e-58 EMBL CAQ30940 "primosomal replication protein N'', subunit of primosome [Escherichia coli BL21(DE3)]" 100.00 175 100.00 100.00 1.36e-59 EMBL CAQ97342 "primosomal replication protein N'' [Escherichia coli IAI1]" 100.00 175 98.98 100.00 4.54e-59 EMBL CAR01811 "primosomal replication protein N'' [Escherichia coli S88]" 100.00 175 96.94 100.00 6.03e-58 EMBL CAR06700 "primosomal replication protein N'' [Escherichia coli ED1a]" 100.00 175 97.96 100.00 1.75e-58 GB AAB40221 "primosomal replication protein n [Escherichia coli]" 100.00 175 100.00 100.00 1.36e-59 GB AAC73569 "primosomal replication protein N'' [Escherichia coli str. K-12 substr. MG1655]" 100.00 175 100.00 100.00 1.36e-59 GB AAN42067 "primosomal replication protein N [Shigella flexneri 2a str. 301]" 100.00 175 98.98 100.00 2.82e-59 GB AAN79064 "Primosomal replication protein N [Escherichia coli CFT073]" 100.00 175 96.94 98.98 5.35e-58 GB AAP15944 "primosomal replication protein N [Shigella flexneri 2a str. 2457T]" 100.00 175 98.98 100.00 2.08e-59 REF NP_308547 "primosomal replication protein N'' [Escherichia coli O157:H7 str. Sakai]" 100.00 175 96.94 100.00 7.03e-58 REF NP_415000 "primosomal replication protein N'' [Escherichia coli str. K-12 substr. MG1655]" 100.00 175 100.00 100.00 1.36e-59 REF NP_706360 "primosomal replication protein N'' [Shigella flexneri 2a str. 301]" 100.00 175 98.98 100.00 2.82e-59 REF WP_000626986 "primosomal replication protein N'' [Escherichia coli]" 100.00 175 96.94 97.96 2.79e-56 REF WP_000844845 "MULTISPECIES: primosomal replication protein N'' [Shigella]" 100.00 175 96.94 98.98 7.03e-57 SP P23862 "RecName: Full=Primosomal replication protein N''" 100.00 175 100.00 100.00 1.36e-59 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 $PriC_N-terminal_domain 'E. coli' 562 Eubacteria . Escherichia coli priC 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 $PriC_N-terminal_domain 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) pET22b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PriC_N-terminal_domain 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PriC_N-terminal_domain 0.2 mM '[U-98% 15N]' 'sodium chloride' 150 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_olivia _Saveframe_category software _Name Olivia _Version 1.16.6 loop_ _Vendor _Address _Electronic_address 'Olivia Developer Team' . http://fermi.pharm.hokudai.ac.jp stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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' 150 . 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 0.0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 internal 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PriC_N-terminal_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS HA H 4.161 0.024 1 2 2 2 LYS HB2 H 1.889 0.024 2 3 2 2 LYS HB3 H 1.889 0.024 2 4 2 2 LYS HG2 H 1.431 0.02 2 5 2 2 LYS HG3 H 1.431 0.02 2 6 2 2 LYS HD2 H 1.713 0.016 2 7 2 2 LYS HD3 H 1.713 0.016 2 8 2 2 LYS HE2 H 3.016 0.022 2 9 2 2 LYS HE3 H 3.016 0.022 2 10 2 2 LYS C C 178.309 0.1 1 11 2 2 LYS CA C 58.654 0.528 1 12 2 2 LYS CB C 32.598 0.427 1 13 2 2 LYS CG C 24.957 0.1 1 14 2 2 LYS CD C 28.954 0.145 1 15 2 2 LYS CE C 42.029 0.052 1 16 3 3 THR H H 8.331 0.004 1 17 3 3 THR HA H 4.098 0.017 1 18 3 3 THR HB H 4.200 0.01 1 19 3 3 THR HG2 H 1.283 0.025 1 20 3 3 THR C C 175.030 0.1 1 21 3 3 THR CA C 64.401 0.055 1 22 3 3 THR CB C 68.916 0.333 1 23 3 3 THR CG2 C 22.624 0.327 1 24 3 3 THR N N 115.036 0.2 1 25 4 4 ALA H H 8.016 0.006 1 26 4 4 ALA HA H 4.168 0.01 1 27 4 4 ALA HB H 1.435 0.027 1 28 4 4 ALA C C 179.394 0.1 1 29 4 4 ALA CA C 54.435 0.247 1 30 4 4 ALA CB C 18.966 0.1 1 31 4 4 ALA N N 124.795 0.2 1 32 5 5 LEU H H 7.940 0.006 1 33 5 5 LEU HA H 4.136 0.02 1 34 5 5 LEU HB2 H 1.574 0.01 2 35 5 5 LEU HB3 H 1.574 0.01 2 36 5 5 LEU HG H 1.710 0.02 1 37 5 5 LEU HD1 H 0.853 0.02 2 38 5 5 LEU HD2 H 0.853 0.02 2 39 5 5 LEU C C 178.926 0.029 1 40 5 5 LEU CA C 57.333 0.097 1 41 5 5 LEU CB C 41.859 0.155 1 42 5 5 LEU CG C 27.291 0.1 1 43 5 5 LEU CD1 C 24.697 0.1 1 44 5 5 LEU CD2 C 23.264 0.1 1 45 5 5 LEU N N 119.683 0.029 1 46 6 6 LEU H H 7.772 0.005 1 47 6 6 LEU HA H 4.142 0.005 1 48 6 6 LEU HB2 H 1.684 0.02 2 49 6 6 LEU HB3 H 1.684 0.02 2 50 6 6 LEU HG H 1.813 0.02 1 51 6 6 LEU HD1 H 0.864 0.02 2 52 6 6 LEU HD2 H 0.864 0.02 2 53 6 6 LEU C C 178.259 0.03 1 54 6 6 LEU CA C 57.737 0.137 1 55 6 6 LEU CB C 42.206 0.142 1 56 6 6 LEU CG C 27.652 0.1 1 57 6 6 LEU CD1 C 23.372 0.1 2 58 6 6 LEU CD2 C 23.372 0.1 2 59 6 6 LEU N N 121.461 0.03 1 60 7 7 LEU H H 7.819 0.007 1 61 7 7 LEU HA H 3.944 0.017 1 62 7 7 LEU HB2 H 1.813 0.014 1 63 7 7 LEU HB3 H 1.674 0.01 1 64 7 7 LEU HG H 1.746 0.02 1 65 7 7 LEU HD1 H 0.868 0.021 2 66 7 7 LEU HD2 H 0.868 0.021 2 67 7 7 LEU C C 178.064 0.1 1 68 7 7 LEU CA C 58.427 0.075 1 69 7 7 LEU CB C 41.980 0.134 1 70 7 7 LEU CG C 27.529 0.03 1 71 7 7 LEU CD1 C 24.847 0.1 2 72 7 7 LEU CD2 C 24.847 0.1 2 73 7 7 LEU N N 118.551 0.2 1 74 8 8 GLU H H 8.031 0.016 1 75 8 8 GLU HA H 4.105 0.008 1 76 8 8 GLU HB2 H 2.105 0.017 2 77 8 8 GLU HB3 H 2.105 0.017 2 78 8 8 GLU HG2 H 2.294 0.02 1 79 8 8 GLU HG3 H 2.446 0.005 1 80 8 8 GLU C C 179.902 0.015 1 81 8 8 GLU CA C 59.421 0.136 1 82 8 8 GLU CB C 29.719 0.306 1 83 8 8 GLU CG C 36.118 0.497 1 84 8 8 GLU N N 117.617 0.015 1 85 9 9 LYS H H 8.106 0.008 1 86 9 9 LYS HA H 4.134 0.019 1 87 9 9 LYS HB2 H 2.035 0.015 2 88 9 9 LYS HB3 H 2.035 0.015 2 89 9 9 LYS HG2 H 1.375 0.012 2 90 9 9 LYS HG3 H 1.375 0.012 2 91 9 9 LYS HD2 H 1.679 0.03 2 92 9 9 LYS HD3 H 1.679 0.03 2 93 9 9 LYS HE2 H 2.918 0.033 2 94 9 9 LYS HE3 H 2.918 0.033 2 95 9 9 LYS C C 179.869 0.1 1 96 9 9 LYS CA C 59.377 0.23 1 97 9 9 LYS CB C 32.387 0.308 1 98 9 9 LYS CG C 24.743 0.124 1 99 9 9 LYS CD C 29.150 0.038 1 100 9 9 LYS CE C 41.992 0.365 1 101 9 9 LYS N N 121.008 0.2 1 102 10 10 LEU H H 8.161 0.006 1 103 10 10 LEU HA H 4.108 0.007 1 104 10 10 LEU HB2 H 1.248 0.011 1 105 10 10 LEU HB3 H 1.885 0.016 1 106 10 10 LEU HG H 1.899 0.008 1 107 10 10 LEU HD1 H 0.843 0.002 1 108 10 10 LEU HD2 H 0.875 0.009 1 109 10 10 LEU C C 178.546 0.009 1 110 10 10 LEU CA C 58.111 0.05 1 111 10 10 LEU CB C 41.935 0.138 1 112 10 10 LEU CG C 26.856 0.575 1 113 10 10 LEU CD1 C 26.089 0.1 1 114 10 10 LEU CD2 C 24.710 0.1 1 115 10 10 LEU N N 120.716 0.009 1 116 11 11 GLU H H 8.819 0.006 1 117 11 11 GLU HA H 3.985 0.033 1 118 11 11 GLU HB2 H 2.221 0.02 1 119 11 11 GLU HB3 H 2.127 0.007 1 120 11 11 GLU HG2 H 2.353 0.015 2 121 11 11 GLU HG3 H 2.353 0.015 2 122 11 11 GLU C C 179.988 0.006 1 123 11 11 GLU CA C 59.769 0.147 1 124 11 11 GLU CB C 29.958 0.168 1 125 11 11 GLU CG C 36.284 0.173 1 126 11 11 GLU N N 119.132 0.006 1 127 12 12 GLY H H 8.094 0.005 1 128 12 12 GLY HA2 H 3.991 0.004 2 129 12 12 GLY HA3 H 3.991 0.004 2 130 12 12 GLY C C 176.485 0.003 1 131 12 12 GLY CA C 47.119 0.153 1 132 12 12 GLY N N 106.929 0.003 1 133 13 13 GLN H H 8.227 0.007 1 134 13 13 GLN HA H 4.128 0.011 1 135 13 13 GLN HB2 H 2.272 0.009 2 136 13 13 GLN HB3 H 2.272 0.009 2 137 13 13 GLN HG2 H 2.284 0.008 1 138 13 13 GLN HG3 H 2.561 0.011 1 139 13 13 GLN HE21 H 7.210 0.001 1 140 13 13 GLN HE22 H 6.652 0.004 1 141 13 13 GLN C C 178.976 0.008 1 142 13 13 GLN CA C 59.161 0.046 1 143 13 13 GLN CB C 29.278 0.154 1 144 13 13 GLN CG C 34.336 0.008 1 145 13 13 GLN N N 123.270 0.008 1 146 13 13 GLN NE2 N 108.156 0.2 1 147 14 14 LEU H H 8.428 0.006 1 148 14 14 LEU HA H 3.968 0.009 1 149 14 14 LEU HB2 H 2.049 0.009 1 150 14 14 LEU HB3 H 1.468 0.014 1 151 14 14 LEU HD1 H 0.958 0.004 1 152 14 14 LEU HD2 H 0.813 0.02 1 153 14 14 LEU C C 177.709 0.021 1 154 14 14 LEU CA C 58.360 0.05 1 155 14 14 LEU CB C 40.968 0.208 1 156 14 14 LEU CD1 C 25.090 0.1 1 157 14 14 LEU CD2 C 23.091 0.1 1 158 14 14 LEU N N 120.329 0.021 1 159 15 15 ALA H H 8.198 0.006 1 160 15 15 ALA HA H 4.061 0.01 1 161 15 15 ALA HB H 1.537 0.047 1 162 15 15 ALA C C 181.408 0.028 1 163 15 15 ALA CA C 55.909 0.162 1 164 15 15 ALA CB C 18.105 0.356 1 165 15 15 ALA N N 121.266 0.028 1 166 16 16 THR H H 8.265 0.002 1 167 16 16 THR HA H 4.025 0.019 1 168 16 16 THR HB H 4.308 0.022 1 169 16 16 THR HG2 H 1.289 0.023 1 170 16 16 THR C C 176.872 0.051 1 171 16 16 THR CA C 66.537 0.105 1 172 16 16 THR CB C 68.780 0.122 1 173 16 16 THR CG2 C 21.614 0.041 1 174 16 16 THR N N 115.360 0.051 1 175 17 17 LEU H H 8.239 0.006 1 176 17 17 LEU HA H 4.100 0.011 1 177 17 17 LEU HB2 H 1.422 0.013 1 178 17 17 LEU HB3 H 1.964 0.033 1 179 17 17 LEU HG H 1.655 0.054 1 180 17 17 LEU HD1 H 0.807 0.02 1 181 17 17 LEU HD2 H 0.913 0.028 1 182 17 17 LEU C C 179.180 0.1 1 183 17 17 LEU CA C 58.237 0.065 1 184 17 17 LEU CB C 42.334 0.23 1 185 17 17 LEU CG C 27.116 0.1 1 186 17 17 LEU CD1 C 25.922 0.1 1 187 17 17 LEU CD2 C 23.639 0.143 1 188 17 17 LEU N N 123.321 0.2 1 189 18 18 ARG H H 8.936 0.006 1 190 18 18 ARG HA H 3.863 0.016 1 191 18 18 ARG HB2 H 1.948 0.011 2 192 18 18 ARG HB3 H 1.948 0.011 2 193 18 18 ARG HG2 H 1.888 0.021 2 194 18 18 ARG HG3 H 1.888 0.021 2 195 18 18 ARG HD2 H 3.184 0.034 2 196 18 18 ARG HD3 H 3.184 0.034 2 197 18 18 ARG HE H 7.156 0.004 1 198 18 18 ARG C C 179.228 0.055 1 199 18 18 ARG CA C 60.542 0.117 1 200 18 18 ARG CB C 30.279 0.569 1 201 18 18 ARG CG C 28.844 0.092 1 202 18 18 ARG CD C 44.008 0.196 1 203 18 18 ARG N N 119.507 0.055 1 204 18 18 ARG NE N 83.966 0.2 1 205 19 19 GLN H H 7.480 0.005 1 206 19 19 GLN HA H 4.137 0.015 1 207 19 19 GLN HB2 H 2.260 0.016 2 208 19 19 GLN HB3 H 2.260 0.016 2 209 19 19 GLN HG2 H 2.559 0.031 2 210 19 19 GLN HG3 H 2.559 0.031 2 211 19 19 GLN HE21 H 7.438 0.02 1 212 19 19 GLN HE22 H 6.863 0.02 1 213 19 19 GLN C C 178.788 0.014 1 214 19 19 GLN CA C 58.795 0.179 1 215 19 19 GLN CB C 28.712 0.259 1 216 19 19 GLN CG C 33.604 0.1 1 217 19 19 GLN N N 117.365 0.014 1 218 19 19 GLN NE2 N 111.663 0.2 1 219 20 20 ARG H H 8.409 0.004 1 220 20 20 ARG HA H 4.123 0.004 1 221 20 20 ARG HB2 H 1.978 0.013 2 222 20 20 ARG HB3 H 1.978 0.013 2 223 20 20 ARG HG2 H 1.678 0.008 2 224 20 20 ARG HG3 H 1.678 0.008 2 225 20 20 ARG HD2 H 3.253 0.06 2 226 20 20 ARG HD3 H 3.253 0.06 2 227 20 20 ARG HE H 7.172 0.02 1 228 20 20 ARG C C 178.132 0.035 1 229 20 20 ARG CA C 58.714 0.168 1 230 20 20 ARG CB C 31.017 0.645 1 231 20 20 ARG CG C 27.304 0.1 1 232 20 20 ARG CD C 43.669 0.735 1 233 20 20 ARG N N 119.389 0.035 1 234 20 20 ARG NE N 84.560 0.2 1 235 21 21 CYS H H 8.022 0.005 1 236 21 21 CYS HA H 4.286 0.017 1 237 21 21 CYS HB2 H 2.769 0.004 1 238 21 21 CYS HB3 H 2.594 0.016 1 239 21 21 CYS C C 174.676 0.016 1 240 21 21 CYS CA C 60.517 0.181 1 241 21 21 CYS CB C 28.532 0.262 1 242 21 21 CYS N N 111.081 0.016 1 243 22 22 ALA H H 7.423 0.004 1 244 22 22 ALA HA H 4.258 0.018 1 245 22 22 ALA HB H 1.547 0.017 1 246 22 22 ALA C C 176.169 0.1 1 247 22 22 ALA CA C 56.332 1.002 1 248 22 22 ALA CB C 16.724 0.759 1 249 22 22 ALA N N 124.677 0.2 1 250 23 23 PRO HA H 4.491 0.013 1 251 23 23 PRO HB2 H 1.828 0.021 1 252 23 23 PRO HB3 H 2.446 0.005 1 253 23 23 PRO HG2 H 2.065 0.012 2 254 23 23 PRO HG3 H 2.065 0.012 2 255 23 23 PRO HD2 H 3.707 0.041 1 256 23 23 PRO HD3 H 3.519 0.032 1 257 23 23 PRO C C 177.383 0.1 1 258 23 23 PRO CA C 65.286 0.195 1 259 23 23 PRO CB C 31.724 0.36 1 260 23 23 PRO CG C 27.920 0.26 1 261 23 23 PRO CD C 50.852 0.027 1 262 24 24 VAL H H 7.286 0.003 1 263 24 24 VAL HA H 4.127 0.009 1 264 24 24 VAL HB H 1.731 0.009 1 265 24 24 VAL HG1 H 0.643 0.008 1 266 24 24 VAL HG2 H 0.375 0.007 1 267 24 24 VAL C C 176.780 0.1 1 268 24 24 VAL CA C 60.539 0.179 1 269 24 24 VAL CB C 32.468 0.106 1 270 24 24 VAL CG1 C 20.894 0.114 1 271 24 24 VAL CG2 C 18.928 0.16 1 272 24 24 VAL N N 108.859 0.2 1 273 25 25 SER H H 7.789 0.005 1 274 25 25 SER HA H 3.805 0.006 1 275 25 25 SER HB2 H 3.678 0.009 2 276 25 25 SER HB3 H 3.678 0.009 2 277 25 25 SER C C 175.545 0.1 1 278 25 25 SER CA C 61.136 0.104 1 279 25 25 SER CB C 62.732 0.822 1 280 25 25 SER N N 118.286 0.2 1 281 26 26 GLN H H 8.605 0.005 1 282 26 26 GLN HA H 4.098 0.007 1 283 26 26 GLN HB2 H 1.872 0.003 1 284 26 26 GLN HB3 H 1.774 0.011 1 285 26 26 GLN HG2 H 2.048 0.005 2 286 26 26 GLN HG3 H 2.048 0.005 2 287 26 26 GLN HE21 H 7.379 0.002 1 288 26 26 GLN HE22 H 6.788 0.004 1 289 26 26 GLN C C 175.830 0.007 1 290 26 26 GLN CA C 57.455 0.147 1 291 26 26 GLN CB C 28.666 0.376 1 292 26 26 GLN CG C 33.611 0.1 1 293 26 26 GLN N N 119.579 0.007 1 294 26 26 GLN NE2 N 112.112 0.2 1 295 27 27 PHE H H 7.303 0.004 1 296 27 27 PHE HA H 4.785 0.001 1 297 27 27 PHE HB2 H 2.990 0.009 1 298 27 27 PHE HB3 H 3.127 0.016 1 299 27 27 PHE HD1 H 7.123 0.007 3 300 27 27 PHE HD2 H 7.123 0.007 3 301 27 27 PHE HE1 H 7.376 0.006 3 302 27 27 PHE HE2 H 7.376 0.006 3 303 27 27 PHE HZ H 7.326 0.02 1 304 27 27 PHE C C 175.553 0.02 1 305 27 27 PHE CA C 56.544 0.162 1 306 27 27 PHE CB C 40.195 0.137 1 307 27 27 PHE CD1 C 132.160 0.164 3 308 27 27 PHE CD2 C 132.160 0.164 3 309 27 27 PHE CE1 C 131.521 0.612 3 310 27 27 PHE CE2 C 131.521 0.612 3 311 27 27 PHE CZ C 130.305 0.1 1 312 27 27 PHE N N 114.464 0.02 1 313 28 28 ALA H H 7.607 0.004 1 314 28 28 ALA HA H 4.050 0.006 1 315 28 28 ALA HB H 0.883 0.011 1 316 28 28 ALA C C 177.373 0.027 1 317 28 28 ALA CA C 52.925 0.179 1 318 28 28 ALA CB C 18.739 0.19 1 319 28 28 ALA N N 125.099 0.027 1 320 29 29 THR H H 7.874 0.004 1 321 29 29 THR HA H 4.534 0.028 1 322 29 29 THR HB H 4.295 0.024 1 323 29 29 THR HG2 H 1.263 0.017 1 324 29 29 THR C C 174.257 0.019 1 325 29 29 THR CA C 60.834 0.315 1 326 29 29 THR CB C 70.105 0.254 1 327 29 29 THR CG2 C 21.709 0.123 1 328 29 29 THR N N 115.725 0.019 1 329 30 30 LEU H H 7.904 0.003 1 330 30 30 LEU HA H 4.245 0.03 1 331 30 30 LEU HB2 H 1.452 0.021 1 332 30 30 LEU HB3 H 0.858 0.013 1 333 30 30 LEU HG H 1.032 0.017 1 334 30 30 LEU HD1 H 0.133 0.007 1 335 30 30 LEU HD2 H -0.172 0.014 1 336 30 30 LEU C C 177.812 0.033 1 337 30 30 LEU CA C 54.608 0.139 1 338 30 30 LEU CB C 42.516 0.344 1 339 30 30 LEU CG C 26.542 0.293 1 340 30 30 LEU CD1 C 24.857 0.084 1 341 30 30 LEU CD2 C 21.082 0.176 1 342 30 30 LEU N N 123.147 0.033 1 343 31 31 SER H H 10.169 0.006 1 344 31 31 SER HA H 4.320 0.02 1 345 31 31 SER HB2 H 4.249 0.02 2 346 31 31 SER HB3 H 4.249 0.02 2 347 31 31 SER C C 175.936 0.1 1 348 31 31 SER CA C 59.176 0.145 1 349 31 31 SER CB C 64.493 0.116 1 350 31 31 SER N N 121.915 0.2 1 351 32 32 ALA H H 8.875 0.003 1 352 32 32 ALA HA H 4.161 0.011 1 353 32 32 ALA HB H 1.507 0.006 1 354 32 32 ALA C C 178.962 0.03 1 355 32 32 ALA CA C 54.573 0.151 1 356 32 32 ALA CB C 18.769 0.234 1 357 32 32 ALA N N 122.432 0.03 1 358 33 33 ARG H H 7.693 0.003 1 359 33 33 ARG HA H 4.366 0.015 1 360 33 33 ARG HB2 H 1.981 0.01 2 361 33 33 ARG HB3 H 1.981 0.01 2 362 33 33 ARG HG2 H 1.660 0.01 2 363 33 33 ARG HG3 H 1.660 0.01 2 364 33 33 ARG HD2 H 3.199 0.029 2 365 33 33 ARG HD3 H 3.199 0.029 2 366 33 33 ARG HE H 7.284 0.007 1 367 33 33 ARG C C 175.828 0.01 1 368 33 33 ARG CA C 55.566 0.002 1 369 33 33 ARG CB C 30.353 0.165 1 370 33 33 ARG CG C 27.189 0.1 1 371 33 33 ARG CD C 43.279 0.452 1 372 33 33 ARG N N 114.160 0.01 1 373 33 33 ARG NE N 84.552 0.2 1 374 34 34 PHE H H 7.459 0.006 1 375 34 34 PHE HA H 4.202 0.031 1 376 34 34 PHE HB2 H 2.806 0.007 1 377 34 34 PHE HB3 H 3.215 0.015 1 378 34 34 PHE HD1 H 7.041 0.003 3 379 34 34 PHE HD2 H 7.041 0.003 3 380 34 34 PHE HE1 H 6.890 0.016 3 381 34 34 PHE HE2 H 6.890 0.016 3 382 34 34 PHE C C 176.040 0.025 1 383 34 34 PHE CA C 59.465 0.131 1 384 34 34 PHE CB C 40.007 0.307 1 385 34 34 PHE CD1 C 132.106 0.212 3 386 34 34 PHE CD2 C 132.106 0.212 3 387 34 34 PHE CE1 C 130.822 0.1 3 388 34 34 PHE CE2 C 130.822 0.1 3 389 34 34 PHE N N 122.867 0.025 1 390 35 35 ASP H H 7.404 0.008 1 391 35 35 ASP HA H 4.705 0.011 1 392 35 35 ASP HB2 H 2.332 0.006 1 393 35 35 ASP HB3 H 2.644 0.003 1 394 35 35 ASP C C 175.061 0.1 1 395 35 35 ASP CA C 53.258 0.151 1 396 35 35 ASP CB C 38.936 0.135 1 397 35 35 ASP N N 127.177 0.2 1 398 36 36 ARG H H 8.220 0.005 1 399 36 36 ARG HA H 4.120 0.014 1 400 36 36 ARG HB2 H 2.056 0.005 2 401 36 36 ARG HB3 H 2.056 0.005 2 402 36 36 ARG HG2 H 1.850 0.038 2 403 36 36 ARG HG3 H 1.850 0.038 2 404 36 36 ARG HD2 H 3.290 0.01 2 405 36 36 ARG HD3 H 3.290 0.01 2 406 36 36 ARG HE H 7.529 0.004 1 407 36 36 ARG C C 178.613 0.1 1 408 36 36 ARG CA C 58.431 0.067 1 409 36 36 ARG CB C 30.380 0.048 1 410 36 36 ARG CG C 28.247 0.495 1 411 36 36 ARG CD C 43.208 0.074 1 412 36 36 ARG N N 124.302 0.2 1 413 36 36 ARG NE N 85.088 0.2 1 414 37 37 HIS H H 8.495 0.008 1 415 37 37 HIS HA H 4.654 0.015 1 416 37 37 HIS HB2 H 3.324 0.012 1 417 37 37 HIS HB3 H 3.456 0.008 1 418 37 37 HIS HD2 H 7.306 0.006 1 419 37 37 HIS C C 175.626 0.1 1 420 37 37 HIS CA C 57.447 0.143 1 421 37 37 HIS CB C 28.026 0.121 1 422 37 37 HIS CD2 C 120.147 0.17 1 423 37 37 HIS N N 115.311 0.2 1 424 38 38 LEU H H 7.106 0.007 1 425 38 38 LEU HA H 4.002 0.007 1 426 38 38 LEU HB2 H 1.567 0.005 1 427 38 38 LEU HB3 H 0.905 0.015 1 428 38 38 LEU HG H 1.113 0.013 1 429 38 38 LEU HD1 H 0.666 0.015 1 430 38 38 LEU HD2 H 0.606 0.034 1 431 38 38 LEU C C 174.592 0.1 1 432 38 38 LEU CA C 55.227 0.239 1 433 38 38 LEU CB C 43.621 0.989 1 434 38 38 LEU CG C 26.488 0.192 1 435 38 38 LEU CD1 C 26.736 0.316 1 436 38 38 LEU CD2 C 22.758 0.106 1 437 38 38 LEU N N 118.178 0.2 1 438 39 39 PHE H H 7.743 0.006 1 439 39 39 PHE HA H 4.999 0.006 1 440 39 39 PHE HB2 H 2.881 0.006 1 441 39 39 PHE HB3 H 3.441 0.014 1 442 39 39 PHE HD1 H 7.273 0.02 3 443 39 39 PHE HD2 H 7.273 0.02 3 444 39 39 PHE HE1 H 7.209 0.027 3 445 39 39 PHE HE2 H 7.209 0.027 3 446 39 39 PHE HZ H 7.369 0.017 1 447 39 39 PHE C C 175.198 0.1 1 448 39 39 PHE CA C 56.409 0.085 1 449 39 39 PHE CB C 42.636 0.21 1 450 39 39 PHE CD1 C 133.460 0.1 3 451 39 39 PHE CD2 C 133.460 0.1 3 452 39 39 PHE CE1 C 131.948 0.1 3 453 39 39 PHE CE2 C 131.948 0.1 3 454 39 39 PHE CZ C 128.181 0.1 1 455 39 39 PHE N N 116.921 0.2 1 456 40 40 GLN H H 11.230 0.009 1 457 40 40 GLN HA H 4.355 0.004 1 458 40 40 GLN HB2 H 2.289 0.014 1 459 40 40 GLN HB3 H 2.143 0.017 1 460 40 40 GLN HG2 H 2.546 0.014 2 461 40 40 GLN HG3 H 2.546 0.014 2 462 40 40 GLN HE21 H 7.584 0.02 1 463 40 40 GLN HE22 H 6.905 0.02 1 464 40 40 GLN C C 179.204 0.1 1 465 40 40 GLN CA C 56.720 0.155 1 466 40 40 GLN CB C 29.673 0.266 1 467 40 40 GLN CG C 34.505 0.003 1 468 40 40 GLN N N 124.319 0.2 1 469 40 40 GLN NE2 N 112.750 0.2 1 470 41 41 THR H H 9.098 0.005 1 471 41 41 THR HA H 4.128 0.009 1 472 41 41 THR HB H 4.308 0.011 1 473 41 41 THR HG2 H 1.286 0.015 1 474 41 41 THR C C 175.095 0.1 1 475 41 41 THR CA C 64.166 0.455 1 476 41 41 THR CB C 69.106 0.188 1 477 41 41 THR CG2 C 21.530 0.178 1 478 41 41 THR N N 116.857 0.2 1 479 42 42 ARG H H 8.132 0.007 1 480 42 42 ARG HA H 4.347 0.002 1 481 42 42 ARG HB2 H 1.938 0.02 2 482 42 42 ARG HB3 H 1.938 0.02 2 483 42 42 ARG HG2 H 1.661 0.007 2 484 42 42 ARG HG3 H 1.661 0.007 2 485 42 42 ARG HD2 H 3.167 0.02 2 486 42 42 ARG HD3 H 3.167 0.02 2 487 42 42 ARG HE H 7.415 0.02 1 488 42 42 ARG C C 176.166 0.1 1 489 42 42 ARG CA C 55.939 0.035 1 490 42 42 ARG CB C 29.293 0.042 1 491 42 42 ARG CG C 27.007 0.076 1 492 42 42 ARG CD C 43.434 0.122 1 493 42 42 ARG N N 119.617 0.2 1 494 42 42 ARG NE N 84.610 0.2 1 495 43 43 ALA H H 7.891 0.006 1 496 43 43 ALA HA H 4.335 0.013 1 497 43 43 ALA HB H 1.432 0.003 1 498 43 43 ALA C C 176.446 0.1 1 499 43 43 ALA CA C 52.099 0.233 1 500 43 43 ALA CB C 18.971 0.118 1 501 43 43 ALA N N 125.770 0.2 1 502 44 44 THR H H 8.147 0.003 1 503 44 44 THR HA H 4.319 0.012 1 504 44 44 THR HB H 4.523 0.016 1 505 44 44 THR HG2 H 1.186 0.019 1 506 44 44 THR C C 174.379 0.1 1 507 44 44 THR CA C 61.485 0.11 1 508 44 44 THR CB C 69.415 0.155 1 509 44 44 THR CG2 C 21.825 0.082 1 510 44 44 THR N N 109.193 0.2 1 511 45 45 THR H H 7.079 0.006 1 512 45 45 THR HA H 4.745 0.016 1 513 45 45 THR HB H 4.497 0.01 1 514 45 45 THR HG2 H 1.108 0.009 1 515 45 45 THR C C 174.603 0.1 1 516 45 45 THR CA C 58.464 0.202 1 517 45 45 THR CB C 72.506 0.145 1 518 45 45 THR CG2 C 21.541 0.192 1 519 45 45 THR N N 108.529 0.2 1 520 46 46 LEU H H 8.581 0.008 1 521 46 46 LEU HA H 3.709 0.009 1 522 46 46 LEU HB2 H 1.464 0.015 2 523 46 46 LEU HB3 H 1.464 0.015 2 524 46 46 LEU HG H 1.514 0.012 1 525 46 46 LEU HD1 H 0.836 0.051 1 526 46 46 LEU HD2 H 0.747 0.01 1 527 46 46 LEU C C 178.917 0.1 1 528 46 46 LEU CA C 58.095 0.074 1 529 46 46 LEU CB C 42.026 0.371 1 530 46 46 LEU CG C 27.379 0.074 1 531 46 46 LEU CD1 C 23.529 0.1 1 532 46 46 LEU CD2 C 23.956 0.283 1 533 46 46 LEU N N 122.406 0.2 1 534 47 47 GLN H H 8.550 0.004 1 535 47 47 GLN HA H 3.716 0.003 1 536 47 47 GLN HB2 H 2.027 0.009 1 537 47 47 GLN HB3 H 1.808 0.011 1 538 47 47 GLN HG2 H 2.313 0.011 1 539 47 47 GLN HG3 H 2.196 0.004 1 540 47 47 GLN HE21 H 7.651 0.001 1 541 47 47 GLN HE22 H 6.760 0.006 1 542 47 47 GLN C C 176.883 0.1 1 543 47 47 GLN CA C 58.890 0.256 1 544 47 47 GLN CB C 28.416 0.266 1 545 47 47 GLN CG C 32.993 0.1 1 546 47 47 GLN N N 117.806 0.2 1 547 47 47 GLN NE2 N 114.539 0.2 1 548 48 48 ALA H H 7.737 0.004 1 549 48 48 ALA HA H 4.260 0.014 1 550 48 48 ALA HB H 1.546 0.005 1 551 48 48 ALA C C 181.511 0.1 1 552 48 48 ALA CA C 55.041 0.155 1 553 48 48 ALA CB C 19.538 0.045 1 554 48 48 ALA N N 120.120 0.2 1 555 49 49 CYS H H 7.462 0.006 1 556 49 49 CYS HA H 3.951 0.015 1 557 49 49 CYS HB2 H 2.753 0.01 1 558 49 49 CYS HB3 H 1.971 0.026 1 559 49 49 CYS C C 176.652 0.1 1 560 49 49 CYS CA C 63.721 0.201 1 561 49 49 CYS CB C 26.861 0.114 1 562 49 49 CYS N N 118.324 0.2 1 563 50 50 LEU H H 8.178 0.014 1 564 50 50 LEU HA H 3.835 0.021 1 565 50 50 LEU HB2 H 2.015 0.01 1 566 50 50 LEU HB3 H 1.337 0.004 1 567 50 50 LEU HG H 1.692 0.02 1 568 50 50 LEU HD1 H 0.807 0.009 1 569 50 50 LEU HD2 H 0.945 0.006 1 570 50 50 LEU C C 179.303 0.1 1 571 50 50 LEU CA C 58.343 0.06 1 572 50 50 LEU CB C 42.100 0.165 1 573 50 50 LEU CG C 29.283 0.1 1 574 50 50 LEU CD1 C 26.128 0.1 1 575 50 50 LEU CD2 C 24.048 0.1 1 576 50 50 LEU N N 121.893 0.2 1 577 51 51 ASP H H 8.551 0.008 1 578 51 51 ASP HA H 4.460 0.005 1 579 51 51 ASP HB2 H 2.750 0.019 2 580 51 51 ASP HB3 H 2.750 0.019 2 581 51 51 ASP C C 178.671 0.1 1 582 51 51 ASP CA C 57.274 0.27 1 583 51 51 ASP CB C 39.648 0.197 1 584 51 51 ASP N N 120.471 0.2 1 585 52 52 GLU H H 7.977 0.003 1 586 52 52 GLU HA H 4.214 0.014 1 587 52 52 GLU HB2 H 2.367 0.01 1 588 52 52 GLU HB3 H 2.506 0.004 1 589 52 52 GLU HG2 H 2.728 0.018 2 590 52 52 GLU HG3 H 2.728 0.018 2 591 52 52 GLU C C 178.849 0.1 1 592 52 52 GLU CA C 59.894 0.124 1 593 52 52 GLU CB C 29.312 0.129 1 594 52 52 GLU CG C 37.132 0.164 1 595 52 52 GLU N N 123.187 0.2 1 596 53 53 ALA H H 8.509 0.006 1 597 53 53 ALA HA H 4.349 0.011 1 598 53 53 ALA HB H 1.474 0.014 1 599 53 53 ALA C C 180.143 0.021 1 600 53 53 ALA CA C 55.526 0.195 1 601 53 53 ALA CB C 17.766 0.083 1 602 53 53 ALA N N 122.739 0.021 1 603 54 54 GLY H H 8.605 0.004 1 604 54 54 GLY HA2 H 4.049 0.004 1 605 54 54 GLY HA3 H 3.719 0.006 1 606 54 54 GLY C C 177.212 0.004 1 607 54 54 GLY CA C 47.713 0.124 1 608 54 54 GLY N N 105.546 0.004 1 609 55 55 ASP H H 8.348 0.004 1 610 55 55 ASP HA H 4.584 0.007 1 611 55 55 ASP HB2 H 2.762 0.003 1 612 55 55 ASP HB3 H 3.090 0.007 1 613 55 55 ASP C C 179.849 0.033 1 614 55 55 ASP CA C 57.500 0.203 1 615 55 55 ASP CB C 39.802 0.192 1 616 55 55 ASP N N 126.113 0.033 1 617 56 56 ASN H H 8.580 0.006 1 618 56 56 ASN HA H 4.823 0.013 1 619 56 56 ASN HB2 H 2.556 0.008 1 620 56 56 ASN HB3 H 3.177 0.009 1 621 56 56 ASN HD21 H 7.788 0.009 1 622 56 56 ASN HD22 H 8.021 0.015 1 623 56 56 ASN C C 177.510 0.1 1 624 56 56 ASN CA C 55.777 0.02 1 625 56 56 ASN CB C 38.420 0.19 1 626 56 56 ASN N N 121.663 0.2 1 627 56 56 ASN ND2 N 112.677 0.2 1 628 57 57 LEU H H 8.852 0.004 1 629 57 57 LEU HA H 4.100 0.005 1 630 57 57 LEU HB2 H 2.189 0.004 1 631 57 57 LEU HB3 H 1.533 0.021 1 632 57 57 LEU HG H 1.677 0.013 1 633 57 57 LEU HD1 H 0.911 0.018 1 634 57 57 LEU HD2 H 0.915 0.007 1 635 57 57 LEU C C 178.132 0.1 1 636 57 57 LEU CA C 58.152 0.13 1 637 57 57 LEU CB C 40.968 0.145 1 638 57 57 LEU CG C 27.394 0.025 1 639 57 57 LEU CD1 C 23.436 0.544 1 640 57 57 LEU CD2 C 28.118 0.1 1 641 57 57 LEU N N 124.310 0.2 1 642 58 58 ALA H H 7.977 0.012 1 643 58 58 ALA HA H 4.093 0.007 1 644 58 58 ALA HB H 1.581 0.006 1 645 58 58 ALA C C 180.785 0.054 1 646 58 58 ALA CA C 55.365 0.277 1 647 58 58 ALA CB C 17.930 0.156 1 648 58 58 ALA N N 122.225 0.054 1 649 59 59 ALA H H 8.164 0.009 1 650 59 59 ALA HA H 4.263 0.008 1 651 59 59 ALA HB H 1.674 0.004 1 652 59 59 ALA C C 180.881 0.1 1 653 59 59 ALA CA C 55.085 0.04 1 654 59 59 ALA CB C 18.219 0.134 1 655 59 59 ALA N N 121.794 0.2 1 656 60 60 LEU H H 8.789 0.006 1 657 60 60 LEU HA H 4.107 0.011 1 658 60 60 LEU HB2 H 2.333 0.014 1 659 60 60 LEU HB3 H 1.512 0.019 1 660 60 60 LEU HG H 1.611 0.02 1 661 60 60 LEU HD1 H 0.885 0.022 1 662 60 60 LEU HD2 H 1.078 0.011 1 663 60 60 LEU C C 177.576 0.001 1 664 60 60 LEU CA C 58.156 0.142 1 665 60 60 LEU CB C 41.129 0.148 1 666 60 60 LEU CG C 27.520 0.069 1 667 60 60 LEU CD2 C 25.258 0.929 1 668 60 60 LEU N N 123.821 0.001 1 669 61 61 ARG H H 8.702 0.006 1 670 61 61 ARG HA H 3.828 0.018 1 671 61 61 ARG HB2 H 1.945 0.014 2 672 61 61 ARG HB3 H 1.945 0.014 2 673 61 61 ARG HG2 H 1.613 0.052 2 674 61 61 ARG HG3 H 1.613 0.052 2 675 61 61 ARG HD2 H 3.201 0.029 2 676 61 61 ARG HD3 H 3.201 0.029 2 677 61 61 ARG C C 178.734 0.025 1 678 61 61 ARG CA C 60.506 0.266 1 679 61 61 ARG CB C 29.906 0.166 1 680 61 61 ARG CG C 27.757 0.629 1 681 61 61 ARG CD C 43.319 0.028 1 682 61 61 ARG N N 119.402 0.025 1 683 62 62 HIS H H 7.872 0.005 1 684 62 62 HIS HA H 4.557 0.011 1 685 62 62 HIS HB2 H 3.358 0.012 2 686 62 62 HIS HB3 H 3.358 0.012 2 687 62 62 HIS HD2 H 7.391 0.003 1 688 62 62 HIS C C 176.123 0.012 1 689 62 62 HIS CA C 58.590 0.436 1 690 62 62 HIS CB C 28.521 0.268 1 691 62 62 HIS CD2 C 120.492 0.307 1 692 62 62 HIS N N 116.401 0.012 1 693 63 63 ALA H H 8.281 0.008 1 694 63 63 ALA HA H 4.272 0.045 1 695 63 63 ALA HB H 1.537 0.016 1 696 63 63 ALA C C 179.569 0.1 1 697 63 63 ALA CA C 55.312 0.173 1 698 63 63 ALA CB C 18.451 0.24 1 699 63 63 ALA N N 122.457 0.2 1 700 64 64 VAL H H 8.550 0.006 1 701 64 64 VAL HA H 3.509 0.01 1 702 64 64 VAL HB H 2.274 0.006 1 703 64 64 VAL HG1 H 1.069 0.016 1 704 64 64 VAL HG2 H 0.898 0.011 1 705 64 64 VAL C C 180.284 0.1 1 706 64 64 VAL CA C 66.470 0.262 1 707 64 64 VAL CB C 31.942 0.143 1 708 64 64 VAL CG1 C 24.063 0.232 1 709 64 64 VAL CG2 C 21.471 0.33 1 710 64 64 VAL N N 118.439 0.2 1 711 65 65 GLU H H 8.248 0.006 1 712 65 65 GLU HA H 4.017 0.009 1 713 65 65 GLU HB2 H 2.281 0.005 2 714 65 65 GLU HB3 H 2.281 0.005 2 715 65 65 GLU HG2 H 2.514 0.012 2 716 65 65 GLU HG3 H 2.514 0.012 2 717 65 65 GLU C C 178.540 0.001 1 718 65 65 GLU CA C 59.327 0.186 1 719 65 65 GLU CB C 29.613 0.412 1 720 65 65 GLU CG C 36.102 0.317 1 721 65 65 GLU N N 121.619 0.001 1 722 66 66 GLN H H 7.795 0.005 1 723 66 66 GLN HA H 4.244 0.005 1 724 66 66 GLN HB2 H 2.329 0.009 1 725 66 66 GLN HB3 H 1.752 0.017 1 726 66 66 GLN HG2 H 2.195 0.006 2 727 66 66 GLN HG3 H 2.195 0.006 2 728 66 66 GLN HE21 H 7.414 0.006 1 729 66 66 GLN HE22 H 6.823 0.003 1 730 66 66 GLN C C 174.589 0.017 1 731 66 66 GLN CA C 55.279 0.138 1 732 66 66 GLN CB C 29.469 0.115 1 733 66 66 GLN CG C 34.223 0.166 1 734 66 66 GLN N N 113.967 0.017 1 735 66 66 GLN NE2 N 112.494 0.2 1 736 67 67 GLN H H 7.942 0.006 1 737 67 67 GLN HA H 3.790 0.005 1 738 67 67 GLN HB2 H 2.258 0.013 2 739 67 67 GLN HB3 H 2.258 0.013 2 740 67 67 GLN HG2 H 2.276 0.002 2 741 67 67 GLN HG3 H 2.276 0.002 2 742 67 67 GLN HE21 H 7.672 0.004 1 743 67 67 GLN HE22 H 6.858 0.003 1 744 67 67 GLN C C 175.271 0.04 1 745 67 67 GLN CA C 56.625 0.392 1 746 67 67 GLN CB C 26.945 0.159 1 747 67 67 GLN CG C 34.133 0.239 1 748 67 67 GLN N N 117.023 0.04 1 749 67 67 GLN NE2 N 112.572 0.2 1 750 68 68 GLN H H 8.304 0.006 1 751 68 68 GLN HA H 4.620 0.004 1 752 68 68 GLN HB2 H 2.006 0.027 2 753 68 68 GLN HB3 H 2.006 0.027 2 754 68 68 GLN HG2 H 2.280 0.005 2 755 68 68 GLN HG3 H 2.280 0.005 2 756 68 68 GLN HE21 H 7.350 0.001 1 757 68 68 GLN HE22 H 6.736 0.004 1 758 68 68 GLN C C 176.297 0.028 1 759 68 68 GLN CA C 53.649 0.026 1 760 68 68 GLN CB C 27.263 0.126 1 761 68 68 GLN CG C 33.377 0.164 1 762 68 68 GLN N N 119.512 0.028 1 763 68 68 GLN NE2 N 110.992 0.2 1 764 69 69 LEU H H 8.034 0.007 1 765 69 69 LEU HA H 4.098 0.028 1 766 69 69 LEU HB2 H 1.953 0.021 1 767 69 69 LEU HB3 H 1.532 0.003 1 768 69 69 LEU HG H 1.685 0.064 1 769 69 69 LEU HD1 H 0.925 0.014 1 770 69 69 LEU HD2 H 0.845 0.035 1 771 69 69 LEU C C 176.687 0.1 1 772 69 69 LEU CA C 59.873 0.123 1 773 69 69 LEU CB C 38.640 0.233 1 774 69 69 LEU CG C 27.776 0.1 1 775 69 69 LEU CD1 C 24.531 0.1 1 776 69 69 LEU CD2 C 26.619 0.1 1 777 69 69 LEU N N 121.220 0.2 1 778 70 70 PRO HA H 4.396 0.014 1 779 70 70 PRO HB2 H 2.393 0.02 1 780 70 70 PRO HB3 H 1.887 0.02 1 781 70 70 PRO HG2 H 2.207 0.02 2 782 70 70 PRO HG3 H 2.207 0.02 2 783 70 70 PRO C C 179.447 0.1 1 784 70 70 PRO CA C 66.093 0.146 1 785 70 70 PRO CB C 30.754 0.198 1 786 70 70 PRO CG C 28.479 0.1 1 787 71 71 GLN H H 7.539 0.003 1 788 71 71 GLN HA H 4.317 0.023 1 789 71 71 GLN HB2 H 2.324 0.02 1 790 71 71 GLN HB3 H 2.139 0.004 1 791 71 71 GLN HG2 H 2.534 0.004 2 792 71 71 GLN HG3 H 2.534 0.004 2 793 71 71 GLN HE21 H 7.429 0.003 1 794 71 71 GLN HE22 H 6.702 0.002 1 795 71 71 GLN C C 177.921 0.002 1 796 71 71 GLN CA C 59.078 0.164 1 797 71 71 GLN CB C 28.769 0.425 1 798 71 71 GLN CG C 34.295 0.1 1 799 71 71 GLN N N 117.575 0.002 1 800 71 71 GLN NE2 N 110.934 0.2 1 801 72 72 VAL H H 8.214 0.006 1 802 72 72 VAL HA H 3.465 0.013 1 803 72 72 VAL HB H 2.288 0.005 1 804 72 72 VAL HG1 H 0.936 0.002 1 805 72 72 VAL HG2 H 0.844 0.003 1 806 72 72 VAL C C 176.812 0.034 1 807 72 72 VAL CA C 66.394 0.147 1 808 72 72 VAL CB C 32.122 0.013 1 809 72 72 VAL CG1 C 23.193 0.174 1 810 72 72 VAL CG2 C 21.007 0.07 1 811 72 72 VAL N N 119.720 0.034 1 812 73 73 ALA H H 7.730 0.008 1 813 73 73 ALA HA H 4.035 0.013 1 814 73 73 ALA HB H 1.499 0.008 1 815 73 73 ALA C C 180.480 0.019 1 816 73 73 ALA CA C 55.303 0.142 1 817 73 73 ALA CB C 18.383 0.123 1 818 73 73 ALA N N 118.957 0.019 1 819 74 74 TRP H H 7.906 0.005 1 820 74 74 TRP HA H 4.311 0.015 1 821 74 74 TRP HB2 H 3.282 0.01 1 822 74 74 TRP HB3 H 3.407 0.022 1 823 74 74 TRP HD1 H 7.265 0.007 1 824 74 74 TRP HE1 H 10.087 0.012 1 825 74 74 TRP HE3 H 7.418 0.003 1 826 74 74 TRP HZ2 H 7.097 0.008 1 827 74 74 TRP HZ3 H 6.931 0.03 1 828 74 74 TRP HH2 H 6.687 0.009 1 829 74 74 TRP C C 179.018 0.1 1 830 74 74 TRP CA C 61.316 0.152 1 831 74 74 TRP CB C 29.656 0.369 1 832 74 74 TRP CD1 C 127.796 0.37 1 833 74 74 TRP CE3 C 120.968 0.1 1 834 74 74 TRP CZ2 C 114.200 0.145 1 835 74 74 TRP CZ3 C 121.863 0.014 1 836 74 74 TRP CH2 C 124.159 0.101 1 837 74 74 TRP N N 117.792 0.2 1 838 74 74 TRP NE1 N 129.561 0.2 1 839 75 75 LEU H H 8.821 0.005 1 840 75 75 LEU HA H 3.781 0.013 1 841 75 75 LEU HB2 H 2.037 0.004 1 842 75 75 LEU HB3 H 1.306 0.002 1 843 75 75 LEU HG H 1.912 0.02 1 844 75 75 LEU HD1 H 1.007 0.041 1 845 75 75 LEU HD2 H 0.864 0.001 1 846 75 75 LEU C C 178.977 0.009 1 847 75 75 LEU CA C 58.161 0.13 1 848 75 75 LEU CB C 43.518 0.279 1 849 75 75 LEU CG C 27.719 0.1 1 850 75 75 LEU CD1 C 23.329 0.1 1 851 75 75 LEU CD2 C 25.033 0.1 1 852 75 75 LEU N N 120.355 0.009 1 853 76 76 ALA H H 8.813 0.005 1 854 76 76 ALA HA H 3.898 0.003 1 855 76 76 ALA HB H 1.480 0.02 1 856 76 76 ALA C C 180.095 0.1 1 857 76 76 ALA CA C 55.928 0.157 1 858 76 76 ALA CB C 18.576 0.122 1 859 76 76 ALA N N 120.534 0.2 1 860 77 77 GLU H H 7.523 0.006 1 861 77 77 GLU HA H 3.975 0.01 1 862 77 77 GLU HB2 H 2.051 0.007 2 863 77 77 GLU HB3 H 2.051 0.007 2 864 77 77 GLU HG2 H 2.395 0.02 2 865 77 77 GLU HG3 H 2.395 0.02 2 866 77 77 GLU C C 178.914 0.006 1 867 77 77 GLU CA C 59.203 0.221 1 868 77 77 GLU CB C 29.623 0.216 1 869 77 77 GLU CG C 35.926 0.1 1 870 77 77 GLU N N 118.262 0.006 1 871 78 78 HIS H H 8.251 0.005 1 872 78 78 HIS HA H 4.094 0.02 1 873 78 78 HIS HB2 H 2.575 0.01 1 874 78 78 HIS HB3 H 2.057 0.028 1 875 78 78 HIS HD2 H 6.748 0.006 1 876 78 78 HIS C C 176.533 0.013 1 877 78 78 HIS CA C 58.658 0.209 1 878 78 78 HIS CB C 28.570 0.134 1 879 78 78 HIS CD2 C 118.875 0.353 1 880 78 78 HIS N N 119.448 0.013 1 881 79 79 LEU H H 8.890 0.005 1 882 79 79 LEU HA H 4.195 0.01 1 883 79 79 LEU HB2 H 1.915 0.016 1 884 79 79 LEU HB3 H 1.443 0.02 1 885 79 79 LEU HG H 1.542 0.008 1 886 79 79 LEU HD1 H 0.882 0.059 1 887 79 79 LEU HD2 H 1.166 0.018 1 888 79 79 LEU C C 178.262 0.025 1 889 79 79 LEU CA C 57.315 0.227 1 890 79 79 LEU CB C 42.117 0.171 1 891 79 79 LEU CG C 27.500 0.119 1 892 79 79 LEU CD1 C 27.422 0.314 1 893 79 79 LEU CD2 C 24.510 0.133 1 894 79 79 LEU N N 119.806 0.025 1 895 80 80 ALA H H 8.039 0.006 1 896 80 80 ALA HA H 4.105 0.02 1 897 80 80 ALA HB H 1.490 0.003 1 898 80 80 ALA C C 180.168 0.001 1 899 80 80 ALA CA C 55.969 0.177 1 900 80 80 ALA CB C 18.243 0.187 1 901 80 80 ALA N N 120.264 0.001 1 902 81 81 ALA H H 7.525 0.008 1 903 81 81 ALA HA H 4.127 0.009 1 904 81 81 ALA HB H 1.438 0.008 1 905 81 81 ALA C C 181.122 0.015 1 906 81 81 ALA CA C 55.018 0.009 1 907 81 81 ALA CB C 18.195 0.098 1 908 81 81 ALA N N 119.795 0.015 1 909 82 82 GLN H H 8.105 0.004 1 910 82 82 GLN HA H 3.632 0.009 1 911 82 82 GLN HB2 H 2.540 0.026 1 912 82 82 GLN HB3 H 1.460 0.024 1 913 82 82 GLN HG2 H 1.945 0.003 1 914 82 82 GLN HG3 H 0.703 0.01 1 915 82 82 GLN HE21 H 6.544 0.019 1 916 82 82 GLN HE22 H 5.649 0.015 1 917 82 82 GLN C C 178.696 0.013 1 918 82 82 GLN CA C 60.152 0.25 1 919 82 82 GLN CB C 29.019 0.154 1 920 82 82 GLN CG C 34.429 0.169 1 921 82 82 GLN N N 119.376 0.013 1 922 82 82 GLN NE2 N 109.141 0.2 1 923 83 83 LEU H H 8.724 0.005 1 924 83 83 LEU HA H 3.912 0.02 1 925 83 83 LEU HB2 H 1.929 0.009 1 926 83 83 LEU HB3 H 1.321 0.01 1 927 83 83 LEU HG H 1.164 0.02 1 928 83 83 LEU HD1 H 0.934 0.006 1 929 83 83 LEU HD2 H 0.837 0.012 1 930 83 83 LEU C C 179.228 0.031 1 931 83 83 LEU CA C 58.198 0.177 1 932 83 83 LEU CB C 40.429 0.184 1 933 83 83 LEU CG C 26.632 0.1 1 934 83 83 LEU CD1 C 26.221 0.1 1 935 83 83 LEU CD2 C 22.273 0.1 1 936 83 83 LEU N N 117.546 0.031 1 937 84 84 GLU H H 8.043 0.008 1 938 84 84 GLU HA H 4.096 0.006 1 939 84 84 GLU HB2 H 2.075 0.022 2 940 84 84 GLU HB3 H 2.075 0.022 2 941 84 84 GLU HG2 H 2.317 0.013 2 942 84 84 GLU HG3 H 2.317 0.013 2 943 84 84 GLU C C 178.702 0.019 1 944 84 84 GLU CA C 59.213 0.369 1 945 84 84 GLU CB C 29.455 0.192 1 946 84 84 GLU CG C 35.869 0.071 1 947 84 84 GLU N N 119.717 0.019 1 948 85 85 ALA H H 7.898 0.006 1 949 85 85 ALA HA H 4.119 0.005 1 950 85 85 ALA HB H 1.535 0.004 1 951 85 85 ALA C C 181.255 0.008 1 952 85 85 ALA CA C 55.234 0.171 1 953 85 85 ALA CB C 18.614 0.445 1 954 85 85 ALA N N 121.618 0.008 1 955 86 86 ILE H H 8.399 0.025 1 956 86 86 ILE HA H 3.675 0.004 1 957 86 86 ILE HB H 1.949 0.008 1 958 86 86 ILE HG12 H 2.306 0.027 1 959 86 86 ILE HG13 H 1.536 0.02 1 960 86 86 ILE HG2 H 0.879 0.014 1 961 86 86 ILE HD1 H 0.812 0.01 1 962 86 86 ILE C C 176.842 0.012 1 963 86 86 ILE CA C 65.954 0.259 1 964 86 86 ILE CB C 38.243 0.352 1 965 86 86 ILE CG1 C 29.660 1.309 1 966 86 86 ILE CG2 C 18.445 0.115 1 967 86 86 ILE CD1 C 13.666 0.241 1 968 86 86 ILE N N 119.414 0.012 1 969 87 87 ALA H H 8.596 0.006 1 970 87 87 ALA HA H 3.875 0.018 1 971 87 87 ALA HB H 1.535 0.01 1 972 87 87 ALA C C 180.634 0.022 1 973 87 87 ALA CA C 55.657 0.207 1 974 87 87 ALA CB C 18.354 0.201 1 975 87 87 ALA N N 122.299 0.022 1 976 88 88 ARG H H 8.128 0.003 1 977 88 88 ARG HA H 4.098 0.02 1 978 88 88 ARG HB2 H 1.947 0.015 2 979 88 88 ARG HB3 H 1.947 0.015 2 980 88 88 ARG HG2 H 1.677 0.014 2 981 88 88 ARG HG3 H 1.677 0.014 2 982 88 88 ARG HD2 H 3.190 0.02 2 983 88 88 ARG HD3 H 3.190 0.02 2 984 88 88 ARG C C 179.488 0.019 1 985 88 88 ARG CA C 59.520 0.164 1 986 88 88 ARG CB C 30.368 0.419 1 987 88 88 ARG CG C 27.396 0.996 1 988 88 88 ARG CD C 42.798 0.1 1 989 88 88 ARG N N 118.137 0.019 1 990 89 89 GLU H H 7.758 0.008 1 991 89 89 GLU HA H 4.294 0.01 1 992 89 89 GLU HB2 H 2.294 0.015 2 993 89 89 GLU HB3 H 2.294 0.015 2 994 89 89 GLU HG2 H 2.438 0.011 2 995 89 89 GLU HG3 H 2.438 0.011 2 996 89 89 GLU C C 178.420 0.011 1 997 89 89 GLU CA C 58.295 0.04 1 998 89 89 GLU CB C 29.791 0.169 1 999 89 89 GLU CG C 34.826 0.849 1 1000 89 89 GLU N N 122.849 0.011 1 1001 90 90 ALA H H 8.672 0.007 1 1002 90 90 ALA HA H 3.782 0.013 1 1003 90 90 ALA HB H 1.320 0.006 1 1004 90 90 ALA C C 179.810 0.016 1 1005 90 90 ALA CA C 54.520 0.121 1 1006 90 90 ALA CB C 18.311 0.186 1 1007 90 90 ALA N N 120.373 0.016 1 1008 91 91 SER H H 7.836 0.006 1 1009 91 91 SER HA H 4.258 0.004 1 1010 91 91 SER HB2 H 4.025 0.014 2 1011 91 91 SER HB3 H 4.025 0.014 2 1012 91 91 SER C C 175.857 0.022 1 1013 91 91 SER CA C 61.130 0.223 1 1014 91 91 SER CB C 63.083 0.159 1 1015 91 91 SER N N 112.916 0.022 1 1016 92 92 ALA H H 7.651 0.004 1 1017 92 92 ALA HA H 4.230 0.009 1 1018 92 92 ALA HB H 1.367 0.009 1 1019 92 92 ALA C C 178.627 0.02 1 1020 92 92 ALA CA C 53.810 0.21 1 1021 92 92 ALA CB C 18.614 0.248 1 1022 92 92 ALA N N 124.047 0.02 1 1023 93 93 TRP H H 7.628 0.002 1 1024 93 93 TRP HA H 4.581 0.002 1 1025 93 93 TRP HB2 H 3.218 0.019 1 1026 93 93 TRP HB3 H 3.456 0.021 1 1027 93 93 TRP HD1 H 7.319 0.007 1 1028 93 93 TRP HE1 H 10.512 0.005 1 1029 93 93 TRP HE3 H 7.704 0.02 1 1030 93 93 TRP HZ2 H 7.503 0.009 1 1031 93 93 TRP HZ3 H 7.173 0.003 1 1032 93 93 TRP HH2 H 7.239 0.006 1 1033 93 93 TRP C C 176.186 0.024 1 1034 93 93 TRP CA C 57.851 0.143 1 1035 93 93 TRP CB C 29.748 0.397 1 1036 93 93 TRP CD1 C 127.183 0.138 1 1037 93 93 TRP CE3 C 120.900 0.234 1 1038 93 93 TRP CZ2 C 114.781 0.141 1 1039 93 93 TRP CZ3 C 122.055 0.1 1 1040 93 93 TRP CH2 C 124.583 0.191 1 1041 93 93 TRP N N 118.194 0.024 1 1042 93 93 TRP NE1 N 129.666 0.2 1 1043 94 94 SER H H 8.007 0.004 1 1044 94 94 SER HA H 4.331 0.002 1 1045 94 94 SER HB2 H 3.968 0.012 2 1046 94 94 SER HB3 H 3.968 0.012 2 1047 94 94 SER C C 174.249 0.1 1 1048 94 94 SER CA C 58.948 0.046 1 1049 94 94 SER CB C 63.167 0.164 1 1050 94 94 SER N N 114.523 0.2 1 1051 95 95 LEU H H 7.950 0.003 1 1052 95 95 LEU HA H 4.433 0.014 1 1053 95 95 LEU HB2 H 1.693 0.02 2 1054 95 95 LEU HB3 H 1.693 0.02 2 1055 95 95 LEU HG H 1.724 0.02 1 1056 95 95 LEU HD1 H 0.981 0.043 1 1057 95 95 LEU HD2 H 0.940 0.01 1 1058 95 95 LEU C C 177.195 0.006 1 1059 95 95 LEU CA C 54.946 0.158 1 1060 95 95 LEU CB C 42.115 0.188 1 1061 95 95 LEU CG C 27.100 0.1 1 1062 95 95 LEU CD1 C 23.388 0.1 1 1063 95 95 LEU CD2 C 24.963 0.885 1 1064 95 95 LEU N N 122.161 0.006 1 1065 96 96 ARG H H 8.283 0.003 1 1066 96 96 ARG HA H 4.312 0.011 1 1067 96 96 ARG HB2 H 1.790 0.02 2 1068 96 96 ARG HB3 H 1.790 0.02 2 1069 96 96 ARG HG2 H 1.900 0.013 2 1070 96 96 ARG HG3 H 1.900 0.013 2 1071 96 96 ARG HD2 H 3.295 0.02 2 1072 96 96 ARG HD3 H 3.295 0.02 2 1073 96 96 ARG C C 175.415 0.004 1 1074 96 96 ARG CA C 56.195 0.029 1 1075 96 96 ARG CB C 30.973 0.172 1 1076 96 96 ARG CG C 27.204 0.428 1 1077 96 96 ARG CD C 43.246 0.1 1 1078 96 96 ARG N N 122.604 0.004 1 1079 97 97 GLU H H 8.070 0.002 1 1080 97 97 GLU HA H 4.092 0.02 1 1081 97 97 GLU HB2 H 1.894 0.02 2 1082 97 97 GLU HB3 H 1.894 0.02 2 1083 97 97 GLU HG2 H 2.233 0.009 2 1084 97 97 GLU HG3 H 2.233 0.009 2 1085 97 97 GLU C C 180.862 0.1 1 1086 97 97 GLU CA C 58.093 0.229 1 1087 97 97 GLU CB C 31.166 0.1 1 1088 97 97 GLU CG C 36.091 0.1 1 1089 97 97 GLU N N 127.110 0.2 1 1090 98 98 TRP HD1 H 7.413 0.02 1 1091 98 98 TRP HE1 H 10.282 0.02 1 1092 98 98 TRP HE3 H 7.652 0.005 1 1093 98 98 TRP HZ2 H 7.377 0.02 1 1094 98 98 TRP CD1 C 127.624 0.1 1 1095 98 98 TRP CE3 C 120.959 0.1 1 1096 98 98 TRP CZ2 C 114.728 0.1 1 1097 98 98 TRP NE1 N 129.516 0.2 1 stop_ save_