data_19163 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the J-domain of human DnaJA1 ; _BMRB_accession_number 19163 _BMRB_flat_file_name bmr19163.str _Entry_type original _Submission_date 2013-04-14 _Accession_date 2013-04-14 _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 Stark Jaime L. . 2 Mehla Kamiya . . 3 Chaika Nina . . 4 Acton Thomas B. . 5 Xiao Rong . . 6 Singh Pankaj K. . 7 Montelione Gaetano T. . 8 Powers Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 372 "13C chemical shifts" 277 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-06-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and function of human DnaJ homologue subfamily a member 1 (DNAJA1) and its relationship to pancreatic cancer.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24512202 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stark Jaime L. . 2 Mehla Kamiya . . 3 Chaika Nina . . 4 Acton Thomas B. . 5 Xiao Rong . . 6 Singh Pankaj K. . 7 Montelione Gaetano T. . 8 Powers Robert . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1360 _Page_last 1372 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'J-domain of human DnaJA1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'J-domain of human DnaJA1' $J-domain_of_DnaJA1 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_J-domain_of_DnaJA1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common J-domain_of_DnaJA1 _Molecular_mass 9095.388 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; MGHHHHHHSHMVKETTYYDV LGVKPNATQEELKKAYRKLA LKYHPDKNPNEGEKFKQISQ AYEVLSDAKKRELYDKG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 MET 12 VAL 13 LYS 14 GLU 15 THR 16 THR 17 TYR 18 TYR 19 ASP 20 VAL 21 LEU 22 GLY 23 VAL 24 LYS 25 PRO 26 ASN 27 ALA 28 THR 29 GLN 30 GLU 31 GLU 32 LEU 33 LYS 34 LYS 35 ALA 36 TYR 37 ARG 38 LYS 39 LEU 40 ALA 41 LEU 42 LYS 43 TYR 44 HIS 45 PRO 46 ASP 47 LYS 48 ASN 49 PRO 50 ASN 51 GLU 52 GLY 53 GLU 54 LYS 55 PHE 56 LYS 57 GLN 58 ILE 59 SER 60 GLN 61 ALA 62 TYR 63 GLU 64 VAL 65 LEU 66 SER 67 ASP 68 ALA 69 LYS 70 LYS 71 ARG 72 GLU 73 LEU 74 TYR 75 ASP 76 LYS 77 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 18190 entity 87.01 71 100.00 100.00 1.80e-39 PDB 2LO1 "Nmr Structure Of The Protein Bc008182, A Dnaj-like Domain From Homo Sapiens" 87.01 71 100.00 100.00 1.80e-39 PDB 2M6Y "The Solution Structure Of The J-domain Of Human Dnaja1" 100.00 77 100.00 100.00 1.24e-47 DBJ BAA02656 "DnaJ protein homolog [Homo sapiens]" 87.01 397 100.00 100.00 7.81e-37 DBJ BAC38744 "unnamed protein product [Mus musculus]" 87.01 397 97.01 100.00 7.07e-36 DBJ BAC82111 "DnaJ (Hsp40) homolog, subfamily A, member 1 [Cricetulus griseus]" 87.01 397 97.01 100.00 7.07e-36 DBJ BAD82815 "DnaJ (Hsp40) homolog, subfamily A, member 1 [Mus musculus]" 87.01 397 97.01 100.00 7.07e-36 DBJ BAE26788 "unnamed protein product [Mus musculus]" 87.01 397 97.01 100.00 7.07e-36 EMBL CAI29674 "hypothetical protein [Pongo abelii]" 87.01 396 100.00 100.00 7.02e-37 GB AAA98855 "DnaJ-like protein [Rattus norvegicus]" 87.01 397 97.01 100.00 7.07e-36 GB AAC37517 "DNAJ homologue-2 [Homo sapiens]" 87.01 397 100.00 100.00 7.34e-37 GB AAC78597 "DnaJ-like protein [Mus musculus]" 87.01 397 97.01 100.00 7.07e-36 GB AAH08182 "DnaJ (Hsp40) homolog, subfamily A, member 1 [Homo sapiens]" 87.01 397 100.00 100.00 7.34e-37 GB AAH57876 "DnaJ (Hsp40) homolog, subfamily A, member 1 [Mus musculus]" 87.01 397 97.01 100.00 7.07e-36 PIR S34632 "dnaJ protein homolog - human" 87.01 189 100.00 100.00 3.12e-39 REF NP_001015637 "dnaJ homolog subfamily A member 1 [Bos taurus]" 87.01 397 100.00 100.00 1.11e-36 REF NP_001127102 "dnaJ homolog subfamily A member 1 [Pongo abelii]" 87.01 396 100.00 100.00 7.02e-37 REF NP_001158143 "dnaJ homolog subfamily A member 1 [Mus musculus]" 87.01 397 97.01 100.00 7.07e-36 REF NP_001158144 "dnaJ homolog subfamily A member 1 [Mus musculus]" 87.01 397 97.01 100.00 7.07e-36 REF NP_001231092 "dnaJ homolog subfamily A member 1 [Sus scrofa]" 87.01 397 100.00 100.00 7.73e-37 SP P31689 "RecName: Full=DnaJ homolog subfamily A member 1; AltName: Full=DnaJ protein homolog 2; AltName: Full=HSDJ; AltName: Full=Heat s" 87.01 397 100.00 100.00 7.34e-37 SP P63036 "RecName: Full=DnaJ homolog subfamily A member 1; AltName: Full=DnaJ-like protein 1; AltName: Full=Heat shock protein J2; Short=" 87.01 397 97.01 100.00 7.07e-36 SP P63037 "RecName: Full=DnaJ homolog subfamily A member 1; AltName: Full=DnaJ protein homolog 2; AltName: Full=Heat shock 40 kDa protein " 87.01 397 97.01 100.00 7.07e-36 SP Q5E954 "RecName: Full=DnaJ homolog subfamily A member 1; Flags: Precursor" 87.01 397 100.00 100.00 7.57e-37 SP Q5NVI9 "RecName: Full=DnaJ homolog subfamily A member 1; Flags: Precursor" 87.01 396 100.00 100.00 7.02e-37 TPG DAA12974 "TPA: DnaJ (Hsp40) homolog, subfamily A, member 1-like [Bos taurus]" 87.01 397 100.00 100.00 7.50e-37 TPG DAA26671 "TPA: dnaJ homolog subfamily A member 1 [Bos taurus]" 87.01 397 100.00 100.00 7.57e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $J-domain_of_DnaJA1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $J-domain_of_DnaJA1 'recombinant technology' . Escherichia coli . pET15_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HR3099K.006 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $J-domain_of_DnaJA1 1.03 mM '[U-13C; U-15N]' MES 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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 processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details '5 mm, triple-resonance, Z-axis gradient cryoprobe' save_ save_Bruker_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '5 mm, triple-resonance, XYZ-axis gradients TXI probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HR3099K.006 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $HR3099K.006 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $HR3099K.006 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $HR3099K.006 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $HR3099K.006 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $HR3099K.006 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $HR3099K.006 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $HR3099K.006 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $HR3099K.006 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $HR3099K.006 save_ save_3D_CC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $HR3099K.006 save_ save_3D_HCC(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $HR3099K.006 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $HR3099K.006 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $HR3099K.006 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $HR3099K.006 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $HR3099K.006 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' 125 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D CBCANH' '3D HNHA' '3D HBHA(CO)NH' '3D CC(CO)NH' '3D HCC(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $HR3099K.006 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'J-domain of human DnaJA1' _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 11 11 MET HA H 4.346 0.013 1 2 11 11 MET HB2 H 1.920 0.015 2 3 11 11 MET HB3 H 1.830 0.000 2 4 11 11 MET HG2 H 2.342 0.021 2 5 11 11 MET HG3 H 2.369 0.005 2 6 11 11 MET C C 175.801 0.000 1 7 11 11 MET CA C 55.614 0.044 1 8 11 11 MET CB C 32.925 0.019 1 9 11 11 MET CG C 31.965 0.000 1 10 12 12 VAL H H 7.988 0.006 1 11 12 12 VAL HA H 4.026 0.014 1 12 12 12 VAL HB H 1.964 0.013 1 13 12 12 VAL HG1 H 0.812 0.010 1 14 12 12 VAL HG2 H 0.812 0.009 1 15 12 12 VAL C C 175.701 0.009 1 16 12 12 VAL CA C 62.188 0.039 1 17 12 12 VAL CB C 32.882 0.031 1 18 12 12 VAL CG1 C 21.096 0.000 1 19 12 12 VAL CG2 C 21.096 0.000 1 20 12 12 VAL N N 121.226 0.027 1 21 13 13 LYS H H 8.281 0.014 1 22 13 13 LYS HA H 4.211 0.012 1 23 13 13 LYS HB2 H 1.666 0.014 2 24 13 13 LYS HB3 H 1.680 0.011 2 25 13 13 LYS HG2 H 1.341 0.010 1 26 13 13 LYS HG3 H 1.342 0.011 1 27 13 13 LYS HE2 H 2.896 0.001 1 28 13 13 LYS HE3 H 2.896 0.001 1 29 13 13 LYS C C 176.121 0.011 1 30 13 13 LYS CA C 56.355 0.076 1 31 13 13 LYS CB C 33.019 0.081 1 32 13 13 LYS CG C 24.680 0.109 1 33 13 13 LYS CD C 29.218 0.000 1 34 13 13 LYS CE C 42.145 0.000 1 35 13 13 LYS N N 125.255 0.032 1 36 14 14 GLU H H 8.424 0.014 1 37 14 14 GLU HA H 4.305 0.009 1 38 14 14 GLU HB2 H 1.860 0.016 2 39 14 14 GLU HB3 H 1.922 0.015 2 40 14 14 GLU HG2 H 2.156 0.012 1 41 14 14 GLU HG3 H 2.156 0.012 1 42 14 14 GLU C C 176.107 0.004 1 43 14 14 GLU CA C 56.343 0.042 1 44 14 14 GLU CB C 30.534 0.078 1 45 14 14 GLU CG C 36.124 0.049 1 46 14 14 GLU N N 123.004 0.036 1 47 15 15 THR H H 8.335 0.019 1 48 15 15 THR HA H 4.538 0.019 1 49 15 15 THR HB H 4.263 0.015 1 50 15 15 THR HG2 H 1.156 0.004 1 51 15 15 THR C C 175.233 0.006 1 52 15 15 THR CA C 61.981 0.051 1 53 15 15 THR CB C 69.865 0.052 1 54 15 15 THR CG2 C 21.750 0.066 1 55 15 15 THR N N 115.895 0.040 1 56 16 16 THR H H 8.798 0.016 1 57 16 16 THR HA H 4.366 0.016 1 58 16 16 THR HB H 4.637 0.011 1 59 16 16 THR HG2 H 1.314 0.007 1 60 16 16 THR C C 176.090 0.033 1 61 16 16 THR CA C 62.172 0.059 1 62 16 16 THR CB C 71.997 0.075 1 63 16 16 THR CG2 C 21.517 0.071 1 64 16 16 THR N N 116.992 0.032 1 65 17 17 TYR H H 8.292 0.010 1 66 17 17 TYR HA H 4.329 0.011 1 67 17 17 TYR HB2 H 1.985 0.010 2 68 17 17 TYR HB3 H 2.625 0.012 2 69 17 17 TYR C C 177.105 0.005 1 70 17 17 TYR CA C 57.577 0.050 1 71 17 17 TYR CB C 37.113 0.064 1 72 17 17 TYR N N 117.617 0.026 1 73 18 18 TYR H H 7.047 0.026 1 74 18 18 TYR HA H 3.775 0.008 1 75 18 18 TYR HB2 H 3.031 0.018 2 76 18 18 TYR HB3 H 2.700 0.018 2 77 18 18 TYR HD1 H 6.140 0.003 3 78 18 18 TYR HD2 H 6.140 0.003 3 79 18 18 TYR C C 177.771 0.003 1 80 18 18 TYR CA C 61.430 0.051 1 81 18 18 TYR CB C 36.495 0.071 1 82 18 18 TYR N N 115.048 0.022 1 83 19 19 ASP H H 7.685 0.011 1 84 19 19 ASP HA H 4.406 0.014 1 85 19 19 ASP HB2 H 2.716 0.014 2 86 19 19 ASP HB3 H 3.024 0.014 2 87 19 19 ASP C C 180.128 0.009 1 88 19 19 ASP CA C 57.475 0.075 1 89 19 19 ASP CB C 40.659 0.048 1 90 19 19 ASP N N 119.520 0.024 1 91 20 20 VAL H H 8.004 0.018 1 92 20 20 VAL HA H 3.608 0.008 1 93 20 20 VAL HB H 2.142 0.009 1 94 20 20 VAL HG1 H 0.805 0.012 2 95 20 20 VAL HG2 H 1.026 0.006 2 96 20 20 VAL C C 177.026 0.007 1 97 20 20 VAL CA C 65.840 0.060 1 98 20 20 VAL CB C 31.530 0.052 1 99 20 20 VAL CG1 C 22.648 0.038 1 100 20 20 VAL CG2 C 22.648 0.038 1 101 20 20 VAL N N 119.772 0.034 1 102 21 21 LEU H H 6.847 0.007 1 103 21 21 LEU HA H 4.281 0.012 1 104 21 21 LEU HB2 H 1.586 0.012 2 105 21 21 LEU HB3 H 1.707 0.015 2 106 21 21 LEU HG H 1.725 0.026 1 107 21 21 LEU HD1 H 0.799 0.010 2 108 21 21 LEU HD2 H 0.940 0.017 2 109 21 21 LEU C C 175.757 0.016 1 110 21 21 LEU CA C 54.554 0.053 1 111 21 21 LEU CB C 42.869 0.066 1 112 21 21 LEU CG C 26.921 0.000 1 113 21 21 LEU CD1 C 23.626 0.073 1 114 21 21 LEU CD2 C 23.626 0.073 1 115 21 21 LEU N N 115.252 0.021 1 116 22 22 GLY H H 7.874 0.004 1 117 22 22 GLY HA2 H 3.910 0.009 1 118 22 22 GLY HA3 H 3.910 0.008 1 119 22 22 GLY C C 175.361 0.003 1 120 22 22 GLY CA C 46.574 0.056 1 121 22 22 GLY N N 108.227 0.021 1 122 23 23 VAL H H 7.815 0.011 1 123 23 23 VAL HA H 4.767 0.019 1 124 23 23 VAL HB H 2.411 0.009 1 125 23 23 VAL HG1 H 0.747 0.005 2 126 23 23 VAL HG2 H 0.905 0.013 2 127 23 23 VAL C C 174.674 0.004 1 128 23 23 VAL CA C 58.349 0.067 1 129 23 23 VAL CB C 34.938 0.083 1 130 23 23 VAL CG1 C 21.544 0.059 2 131 23 23 VAL CG2 C 19.315 0.065 2 132 23 23 VAL N N 110.675 0.040 1 133 24 24 LYS H H 8.329 0.013 1 134 24 24 LYS HA H 4.488 0.013 1 135 24 24 LYS HB2 H 1.616 0.013 2 136 24 24 LYS HB3 H 1.761 0.009 2 137 24 24 LYS HG2 H 1.750 0.005 1 138 24 24 LYS HG3 H 1.750 0.005 1 139 24 24 LYS C C 175.442 0.000 1 140 24 24 LYS CA C 54.001 0.109 1 141 24 24 LYS CB C 32.197 0.065 1 142 24 24 LYS N N 119.948 0.023 1 143 25 25 PRO HA H 2.421 0.009 1 144 25 25 PRO HB2 H 1.470 0.020 2 145 25 25 PRO HB3 H 1.739 0.032 2 146 25 25 PRO HD2 H 3.407 0.015 2 147 25 25 PRO HD3 H 3.607 0.022 2 148 25 25 PRO C C 175.635 0.000 1 149 25 25 PRO CA C 63.362 0.064 1 150 25 25 PRO CB C 31.839 0.045 1 151 25 25 PRO CG C 27.984 0.000 1 152 25 25 PRO CD C 50.181 0.033 1 153 26 26 ASN H H 7.138 0.007 1 154 26 26 ASN HA H 4.518 0.009 1 155 26 26 ASN HB2 H 2.975 0.011 2 156 26 26 ASN HB3 H 2.525 0.009 2 157 26 26 ASN HD21 H 7.216 0.000 1 158 26 26 ASN HD22 H 7.062 0.000 1 159 26 26 ASN C C 175.820 0.000 1 160 26 26 ASN CA C 51.525 0.069 1 161 26 26 ASN CB C 36.829 0.108 1 162 26 26 ASN N N 111.739 0.024 1 163 27 27 ALA H H 7.637 0.008 1 164 27 27 ALA HA H 4.325 0.011 1 165 27 27 ALA HB H 1.480 0.010 1 166 27 27 ALA C C 178.726 0.006 1 167 27 27 ALA CA C 52.961 0.065 1 168 27 27 ALA CB C 19.159 0.062 1 169 27 27 ALA N N 122.829 0.018 1 170 28 28 THR H H 8.829 0.014 1 171 28 28 THR HA H 4.493 0.014 1 172 28 28 THR HB H 4.778 0.040 1 173 28 28 THR HG2 H 1.365 0.008 1 174 28 28 THR C C 175.641 0.007 1 175 28 28 THR CA C 60.592 0.049 1 176 28 28 THR CB C 71.304 0.050 1 177 28 28 THR CG2 C 21.890 0.056 1 178 28 28 THR N N 113.468 0.021 1 179 29 29 GLN H H 9.015 0.012 1 180 29 29 GLN HA H 4.035 0.020 1 181 29 29 GLN HB2 H 2.111 0.019 1 182 29 29 GLN HB3 H 2.111 0.019 1 183 29 29 GLN HG2 H 2.453 0.014 1 184 29 29 GLN HG3 H 2.453 0.014 1 185 29 29 GLN C C 179.117 0.011 1 186 29 29 GLN CA C 59.435 0.054 1 187 29 29 GLN CB C 27.851 0.078 1 188 29 29 GLN CG C 33.360 0.078 1 189 29 29 GLN N N 119.445 0.025 1 190 30 30 GLU H H 8.549 0.013 1 191 30 30 GLU HA H 4.059 0.013 1 192 30 30 GLU HB2 H 2.062 0.008 2 193 30 30 GLU HB3 H 1.934 0.012 2 194 30 30 GLU HG2 H 2.301 0.008 1 195 30 30 GLU HG3 H 2.301 0.008 1 196 30 30 GLU C C 179.097 0.002 1 197 30 30 GLU CA C 59.847 0.040 1 198 30 30 GLU CB C 29.356 0.034 1 199 30 30 GLU CG C 36.371 0.074 1 200 30 30 GLU N N 119.343 0.019 1 201 31 31 GLU H H 7.768 0.012 1 202 31 31 GLU HA H 3.906 0.009 1 203 31 31 GLU HB2 H 2.402 0.014 2 204 31 31 GLU HB3 H 1.958 0.014 2 205 31 31 GLU HG2 H 2.240 0.019 1 206 31 31 GLU HG3 H 2.240 0.019 1 207 31 31 GLU C C 180.405 0.009 1 208 31 31 GLU CA C 59.592 0.035 1 209 31 31 GLU CB C 29.989 0.080 1 210 31 31 GLU CG C 37.592 0.038 1 211 31 31 GLU N N 120.562 0.038 1 212 32 32 LEU H H 8.475 0.011 1 213 32 32 LEU HA H 3.963 0.028 1 214 32 32 LEU HB2 H 1.258 0.012 2 215 32 32 LEU HB3 H 2.188 0.015 2 216 32 32 LEU HG H 0.635 0.010 1 217 32 32 LEU HD1 H 1.782 0.015 2 218 32 32 LEU HD2 H 0.759 0.012 2 219 32 32 LEU C C 177.873 0.006 1 220 32 32 LEU CA C 58.593 0.068 1 221 32 32 LEU CB C 42.556 0.066 1 222 32 32 LEU CG C 26.758 0.043 1 223 32 32 LEU N N 120.518 0.018 1 224 33 33 LYS H H 8.077 0.006 1 225 33 33 LYS HA H 4.000 0.014 1 226 33 33 LYS HB2 H 1.988 0.010 1 227 33 33 LYS HB3 H 1.988 0.010 1 228 33 33 LYS HE2 H 2.922 0.008 1 229 33 33 LYS HE3 H 2.922 0.008 1 230 33 33 LYS C C 178.701 0.007 1 231 33 33 LYS CA C 60.274 0.038 1 232 33 33 LYS CB C 32.656 0.060 1 233 33 33 LYS CG C 25.208 0.000 1 234 33 33 LYS CD C 29.895 0.000 1 235 33 33 LYS CE C 42.097 0.035 1 236 33 33 LYS N N 119.091 0.024 1 237 34 34 LYS H H 7.986 0.002 1 238 34 34 LYS HA H 3.890 0.010 1 239 34 34 LYS HB2 H 1.815 0.021 1 240 34 34 LYS HB3 H 1.815 0.021 1 241 34 34 LYS C C 179.172 0.003 1 242 34 34 LYS CA C 59.927 0.039 1 243 34 34 LYS CB C 32.869 0.067 1 244 34 34 LYS CG C 25.857 0.000 1 245 34 34 LYS CD C 29.722 0.000 1 246 34 34 LYS CE C 42.123 0.000 1 247 34 34 LYS N N 118.527 0.029 1 248 35 35 ALA H H 7.917 0.005 1 249 35 35 ALA HA H 4.116 0.016 1 250 35 35 ALA HB H 1.601 0.011 1 251 35 35 ALA C C 179.982 0.007 1 252 35 35 ALA CA C 55.157 0.074 1 253 35 35 ALA CB C 18.773 0.063 1 254 35 35 ALA N N 122.190 0.025 1 255 36 36 TYR H H 8.402 0.010 1 256 36 36 TYR HA H 3.818 0.008 1 257 36 36 TYR HB2 H 2.397 0.008 2 258 36 36 TYR HB3 H 2.508 0.012 2 259 36 36 TYR C C 176.344 0.003 1 260 36 36 TYR CA C 61.468 0.051 1 261 36 36 TYR CB C 38.890 0.083 1 262 36 36 TYR N N 117.701 0.028 1 263 37 37 ARG H H 8.264 0.006 1 264 37 37 ARG HA H 3.481 0.009 1 265 37 37 ARG HB2 H 1.813 0.018 2 266 37 37 ARG HB3 H 1.765 0.015 2 267 37 37 ARG HG2 H 1.583 0.020 1 268 37 37 ARG HG3 H 1.583 0.020 1 269 37 37 ARG HD2 H 3.088 0.022 1 270 37 37 ARG HD3 H 3.088 0.022 1 271 37 37 ARG C C 178.825 0.006 1 272 37 37 ARG CA C 59.397 0.070 1 273 37 37 ARG CB C 29.710 0.022 1 274 37 37 ARG CD C 43.465 0.000 1 275 37 37 ARG N N 117.423 0.027 1 276 38 38 LYS H H 7.444 0.007 1 277 38 38 LYS HA H 3.905 0.015 1 278 38 38 LYS HB2 H 1.854 0.011 1 279 38 38 LYS HB3 H 1.854 0.010 1 280 38 38 LYS C C 179.444 0.004 1 281 38 38 LYS CA C 59.450 0.017 1 282 38 38 LYS CB C 32.609 0.037 1 283 38 38 LYS CG C 25.200 0.000 1 284 38 38 LYS CD C 29.646 0.000 1 285 38 38 LYS CE C 42.050 0.000 1 286 38 38 LYS N N 117.247 0.038 1 287 39 39 LEU H H 7.707 0.009 1 288 39 39 LEU HA H 4.020 0.009 1 289 39 39 LEU HB2 H 1.858 0.009 2 290 39 39 LEU HB3 H 1.491 0.015 2 291 39 39 LEU HG H 0.998 0.014 1 292 39 39 LEU HD1 H 0.954 0.014 1 293 39 39 LEU HD2 H 0.954 0.014 1 294 39 39 LEU C C 178.801 0.009 1 295 39 39 LEU CA C 57.409 0.035 1 296 39 39 LEU CB C 42.388 0.055 1 297 39 39 LEU CG C 26.958 0.075 1 298 39 39 LEU CD1 C 22.943 0.089 1 299 39 39 LEU CD2 C 22.943 0.089 1 300 39 39 LEU N N 119.901 0.024 1 301 40 40 ALA H H 8.931 0.012 1 302 40 40 ALA HA H 3.849 0.009 1 303 40 40 ALA HB H 0.971 0.012 1 304 40 40 ALA C C 179.446 0.004 1 305 40 40 ALA CA C 55.109 0.034 1 306 40 40 ALA CB C 17.116 0.053 1 307 40 40 ALA N N 122.772 0.020 1 308 41 41 LEU H H 7.133 0.009 1 309 41 41 LEU HA H 3.977 0.011 1 310 41 41 LEU HB2 H 1.677 0.012 2 311 41 41 LEU HB3 H 1.454 0.010 2 312 41 41 LEU HG H 1.677 0.013 1 313 41 41 LEU HD1 H 0.764 0.024 1 314 41 41 LEU HD1 H 0.802 0.008 2 315 41 41 LEU HD1 H 0.764 0.024 1 316 41 41 LEU HD2 H 0.767 0.018 2 317 41 41 LEU C C 178.216 0.007 1 318 41 41 LEU CA C 57.088 0.027 1 319 41 41 LEU CB C 42.162 0.055 1 320 41 41 LEU CG C 26.753 0.057 1 321 41 41 LEU CD1 C 24.867 0.080 2 322 41 41 LEU CD2 C 23.425 0.056 2 323 41 41 LEU N N 115.299 0.018 1 324 42 42 LYS H H 7.038 0.010 1 325 42 42 LYS HA H 3.925 0.011 1 326 42 42 LYS HB2 H 1.293 0.024 2 327 42 42 LYS HB3 H 1.377 0.026 2 328 42 42 LYS HG2 H 0.669 0.015 2 329 42 42 LYS HG3 H 1.065 0.014 2 330 42 42 LYS HD2 H 1.398 0.008 1 331 42 42 LYS HD3 H 1.398 0.008 1 332 42 42 LYS HE2 H 2.785 0.008 1 333 42 42 LYS HE3 H 2.785 0.008 1 334 42 42 LYS C C 177.560 0.002 1 335 42 42 LYS CA C 57.885 0.038 1 336 42 42 LYS CB C 33.427 0.074 1 337 42 42 LYS CG C 24.653 0.072 1 338 42 42 LYS CD C 29.530 0.000 1 339 42 42 LYS CE C 41.977 0.076 1 340 42 42 LYS N N 116.812 0.019 1 341 43 43 TYR H H 7.683 0.012 1 342 43 43 TYR HA H 4.665 0.023 1 343 43 43 TYR HB2 H 2.493 0.009 2 344 43 43 TYR HB3 H 3.337 0.012 2 345 43 43 TYR C C 173.741 0.007 1 346 43 43 TYR CA C 56.928 0.044 1 347 43 43 TYR CB C 39.579 0.091 1 348 43 43 TYR N N 114.022 0.043 1 349 44 44 HIS H H 7.814 0.012 1 350 44 44 HIS HA H 3.697 0.006 1 351 44 44 HIS HB2 H 2.655 0.008 2 352 44 44 HIS HB3 H 3.180 0.012 2 353 44 44 HIS C C 174.925 0.000 1 354 44 44 HIS CA C 56.229 0.066 1 355 44 44 HIS CB C 30.852 0.042 1 356 44 44 HIS N N 120.947 0.047 1 357 45 45 PRO HA H 4.131 0.010 1 358 45 45 PRO HB2 H 1.737 0.010 2 359 45 45 PRO HB3 H 2.055 0.012 2 360 45 45 PRO HG2 H 1.508 0.013 2 361 45 45 PRO HG3 H 1.512 0.006 2 362 45 45 PRO HD2 H 2.505 0.022 1 363 45 45 PRO HD3 H 2.505 0.022 1 364 45 45 PRO C C 177.269 0.006 1 365 45 45 PRO CA C 64.723 0.047 1 366 45 45 PRO CB C 32.070 0.065 1 367 45 45 PRO CD C 50.188 0.040 1 368 46 46 ASP H H 10.040 0.020 1 369 46 46 ASP HA H 4.375 0.023 1 370 46 46 ASP HB2 H 2.586 0.015 1 371 46 46 ASP HB3 H 2.586 0.015 1 372 46 46 ASP C C 177.284 0.005 1 373 46 46 ASP CA C 56.020 0.059 1 374 46 46 ASP CB C 40.221 0.083 1 375 46 46 ASP N N 119.127 0.050 1 376 47 47 LYS H H 7.826 0.010 1 377 47 47 LYS HA H 4.315 0.012 1 378 47 47 LYS HB2 H 1.694 0.012 2 379 47 47 LYS HB3 H 1.771 0.039 2 380 47 47 LYS HG2 H 1.344 0.000 1 381 47 47 LYS HG3 H 1.344 0.000 1 382 47 47 LYS C C 176.355 0.004 1 383 47 47 LYS CA C 55.880 0.021 1 384 47 47 LYS CB C 33.778 0.076 1 385 47 47 LYS CG C 24.610 0.000 1 386 47 47 LYS CD C 28.436 0.000 1 387 47 47 LYS CE C 42.175 0.000 1 388 47 47 LYS N N 117.416 0.050 1 389 48 48 ASN H H 7.956 0.009 1 390 48 48 ASN HA H 5.021 0.010 1 391 48 48 ASN HB2 H 2.592 0.012 2 392 48 48 ASN HB3 H 2.788 0.009 2 393 48 48 ASN HD21 H 7.998 0.024 1 394 48 48 ASN HD22 H 7.947 0.051 1 395 48 48 ASN C C 172.992 0.000 1 396 48 48 ASN CA C 50.467 0.064 1 397 48 48 ASN CB C 39.284 0.060 1 398 48 48 ASN N N 116.573 0.034 1 399 49 49 PRO HA H 4.448 0.014 1 400 49 49 PRO HB2 H 2.339 0.008 2 401 49 49 PRO HB3 H 1.955 0.018 2 402 49 49 PRO HG2 H 1.981 0.016 2 403 49 49 PRO HG3 H 1.916 0.023 2 404 49 49 PRO HD2 H 3.748 0.010 2 405 49 49 PRO HD3 H 3.491 0.010 2 406 49 49 PRO C C 178.030 0.003 1 407 49 49 PRO CA C 64.468 0.070 1 408 49 49 PRO CB C 32.173 0.085 1 409 49 49 PRO CG C 26.856 0.067 1 410 49 49 PRO CD C 50.675 0.045 1 411 50 50 ASN H H 8.398 0.009 1 412 50 50 ASN HA H 4.748 0.038 1 413 50 50 ASN HB2 H 2.810 0.006 2 414 50 50 ASN HB3 H 2.913 0.013 2 415 50 50 ASN C C 176.443 0.010 1 416 50 50 ASN CA C 54.677 0.043 1 417 50 50 ASN CB C 39.014 0.048 1 418 50 50 ASN N N 115.567 0.041 1 419 51 51 GLU H H 7.485 0.017 1 420 51 51 GLU HA H 4.797 0.031 1 421 51 51 GLU HB2 H 1.785 0.011 2 422 51 51 GLU HB3 H 2.456 0.018 2 423 51 51 GLU HG2 H 2.122 0.011 2 424 51 51 GLU HG3 H 2.367 0.011 2 425 51 51 GLU C C 176.922 0.006 1 426 51 51 GLU CA C 55.916 0.055 1 427 51 51 GLU CB C 29.200 0.068 1 428 51 51 GLU CG C 35.411 0.087 1 429 51 51 GLU N N 119.270 0.021 1 430 52 52 GLY H H 8.092 0.007 1 431 52 52 GLY HA2 H 3.972 0.011 2 432 52 52 GLY HA3 H 3.813 0.016 2 433 52 52 GLY C C 176.755 0.003 1 434 52 52 GLY CA C 47.914 0.050 1 435 52 52 GLY N N 107.541 0.023 1 436 53 53 GLU H H 8.496 0.005 1 437 53 53 GLU HA H 4.065 0.013 1 438 53 53 GLU HB2 H 1.971 0.010 1 439 53 53 GLU HB3 H 1.969 0.010 1 440 53 53 GLU HG2 H 2.218 0.015 1 441 53 53 GLU HG3 H 2.218 0.015 1 442 53 53 GLU C C 179.052 0.005 1 443 53 53 GLU CA C 59.280 0.040 1 444 53 53 GLU CB C 28.968 0.083 1 445 53 53 GLU CG C 36.256 0.077 1 446 53 53 GLU N N 121.603 0.027 1 447 54 54 LYS H H 7.857 0.009 1 448 54 54 LYS HA H 3.923 0.015 1 449 54 54 LYS HB2 H 1.526 0.010 2 450 54 54 LYS HB3 H 1.245 0.010 2 451 54 54 LYS HG2 H 0.977 0.007 2 452 54 54 LYS HG3 H 1.166 0.010 2 453 54 54 LYS HD2 H 1.293 0.004 1 454 54 54 LYS HD3 H 1.293 0.004 1 455 54 54 LYS HE2 H 2.740 0.012 1 456 54 54 LYS HE3 H 2.740 0.012 1 457 54 54 LYS C C 179.058 0.004 1 458 54 54 LYS CA C 58.800 0.054 1 459 54 54 LYS CB C 31.551 0.068 1 460 54 54 LYS CG C 24.805 0.083 1 461 54 54 LYS CD C 28.686 0.083 1 462 54 54 LYS CE C 41.998 0.058 1 463 54 54 LYS N N 120.837 0.035 1 464 55 55 PHE H H 8.382 0.009 1 465 55 55 PHE HA H 4.021 0.013 1 466 55 55 PHE HB2 H 2.939 0.010 2 467 55 55 PHE HB3 H 3.296 0.015 2 468 55 55 PHE C C 178.001 0.006 1 469 55 55 PHE CA C 61.911 0.049 1 470 55 55 PHE CB C 38.553 0.065 1 471 55 55 PHE N N 118.608 0.029 1 472 56 56 LYS H H 8.111 0.011 1 473 56 56 LYS HA H 3.828 0.015 1 474 56 56 LYS HB2 H 1.879 0.010 1 475 56 56 LYS HB3 H 1.879 0.010 1 476 56 56 LYS HG2 H 1.354 0.004 1 477 56 56 LYS HG3 H 1.354 0.004 1 478 56 56 LYS HD2 H 1.579 0.000 1 479 56 56 LYS HD3 H 1.579 0.000 1 480 56 56 LYS HE2 H 2.881 0.000 1 481 56 56 LYS HE3 H 2.881 0.000 1 482 56 56 LYS C C 178.817 0.027 1 483 56 56 LYS CA C 59.877 0.083 1 484 56 56 LYS CB C 32.133 0.084 1 485 56 56 LYS CG C 25.291 0.025 1 486 56 56 LYS CE C 42.066 0.000 1 487 56 56 LYS N N 120.898 0.024 1 488 57 57 GLN H H 7.613 0.007 1 489 57 57 GLN HA H 4.009 0.016 1 490 57 57 GLN HB2 H 2.089 0.015 2 491 57 57 GLN HB3 H 2.140 0.022 2 492 57 57 GLN HG2 H 2.281 0.008 2 493 57 57 GLN HG3 H 2.512 0.017 2 494 57 57 GLN C C 179.333 0.015 1 495 57 57 GLN CA C 59.109 0.087 1 496 57 57 GLN CB C 28.595 0.099 1 497 57 57 GLN CG C 33.967 0.067 1 498 57 57 GLN N N 118.600 0.030 1 499 58 58 ILE H H 8.011 0.015 1 500 58 58 ILE HA H 3.559 0.014 1 501 58 58 ILE HB H 1.664 0.014 1 502 58 58 ILE HG12 H 1.613 0.011 2 503 58 58 ILE HG13 H 1.144 0.014 2 504 58 58 ILE HG2 H 0.880 0.020 1 505 58 58 ILE HD1 H 0.730 0.016 1 506 58 58 ILE C C 177.152 0.006 1 507 58 58 ILE CA C 65.068 0.055 1 508 58 58 ILE CB C 38.381 0.058 1 509 58 58 ILE CG1 C 28.756 0.067 1 510 58 58 ILE CG2 C 18.275 0.066 1 511 58 58 ILE CD1 C 15.790 0.057 1 512 58 58 ILE N N 118.709 0.039 1 513 59 59 SER H H 8.030 0.004 1 514 59 59 SER HA H 3.948 0.017 1 515 59 59 SER HB2 H 3.597 0.017 2 516 59 59 SER HB3 H 3.656 0.015 2 517 59 59 SER HG H 6.346 0.000 1 518 59 59 SER C C 175.949 0.011 1 519 59 59 SER CA C 62.315 0.094 1 520 59 59 SER N N 116.112 0.026 1 521 60 60 GLN H H 7.933 0.010 1 522 60 60 GLN HA H 3.801 0.009 1 523 60 60 GLN HB2 H 1.818 0.017 2 524 60 60 GLN HB3 H 1.976 0.011 2 525 60 60 GLN HG2 H 2.060 0.004 2 526 60 60 GLN HG3 H 2.209 0.011 2 527 60 60 GLN C C 176.942 0.007 1 528 60 60 GLN CA C 58.762 0.122 1 529 60 60 GLN CB C 28.498 0.041 1 530 60 60 GLN CG C 33.765 0.051 1 531 60 60 GLN N N 122.099 0.021 1 532 61 61 ALA H H 7.354 0.012 1 533 61 61 ALA HA H 2.636 0.016 1 534 61 61 ALA HB H 1.179 0.010 1 535 61 61 ALA C C 178.507 0.009 1 536 61 61 ALA CA C 54.126 0.075 1 537 61 61 ALA CB C 18.462 0.061 1 538 61 61 ALA N N 119.367 0.026 1 539 62 62 TYR H H 7.994 0.009 1 540 62 62 TYR HA H 3.633 0.010 1 541 62 62 TYR HB2 H 2.315 0.008 2 542 62 62 TYR HB3 H 2.632 0.015 2 543 62 62 TYR C C 177.421 0.004 1 544 62 62 TYR CA C 61.676 0.066 1 545 62 62 TYR CB C 39.162 0.064 1 546 62 62 TYR N N 115.613 0.037 1 547 63 63 GLU H H 8.151 0.006 1 548 63 63 GLU HA H 3.347 0.009 1 549 63 63 GLU HB2 H 1.883 0.014 2 550 63 63 GLU HB3 H 1.852 0.010 2 551 63 63 GLU HG2 H 2.012 0.005 2 552 63 63 GLU HG3 H 2.157 0.016 2 553 63 63 GLU C C 177.687 0.009 1 554 63 63 GLU CA C 59.562 0.048 1 555 63 63 GLU CB C 29.115 0.068 1 556 63 63 GLU CG C 36.237 0.043 1 557 63 63 GLU N N 121.396 0.025 1 558 64 64 VAL H H 6.814 0.009 1 559 64 64 VAL HA H 3.377 0.010 1 560 64 64 VAL HB H 1.347 0.010 1 561 64 64 VAL HG1 H 0.529 0.012 2 562 64 64 VAL HG2 H 0.800 0.009 2 563 64 64 VAL C C 175.925 0.006 1 564 64 64 VAL CA C 65.806 0.044 1 565 64 64 VAL CB C 31.786 0.074 1 566 64 64 VAL CG1 C 20.731 0.068 2 567 64 64 VAL CG2 C 22.813 0.056 2 568 64 64 VAL N N 115.850 0.039 1 569 65 65 LEU H H 7.398 0.006 1 570 65 65 LEU HA H 3.569 0.010 1 571 65 65 LEU HB2 H 1.067 0.019 2 572 65 65 LEU HB3 H 1.275 0.008 2 573 65 65 LEU HG H 1.393 0.018 1 574 65 65 LEU HD1 H 0.037 0.013 2 575 65 65 LEU HD2 H 0.279 0.018 2 576 65 65 LEU C C 177.124 0.006 1 577 65 65 LEU CA C 56.645 0.032 1 578 65 65 LEU CB C 42.589 0.026 1 579 65 65 LEU CG C 25.805 0.000 1 580 65 65 LEU CD1 C 22.562 0.000 1 581 65 65 LEU CD2 C 22.562 0.000 1 582 65 65 LEU N N 111.438 0.042 1 583 66 66 SER H H 7.700 0.014 1 584 66 66 SER HA H 4.028 0.014 1 585 66 66 SER HB2 H 2.556 0.021 2 586 66 66 SER HB3 H 3.410 0.017 2 587 66 66 SER C C 173.286 0.000 1 588 66 66 SER CA C 59.232 0.025 1 589 66 66 SER CB C 63.066 0.035 1 590 66 66 SER N N 108.642 0.042 1 591 67 67 ASP H H 6.879 0.007 1 592 67 67 ASP HA H 4.668 0.012 1 593 67 67 ASP HB2 H 2.403 0.016 2 594 67 67 ASP HB3 H 2.825 0.016 2 595 67 67 ASP C C 174.913 0.005 1 596 67 67 ASP CA C 52.487 0.038 1 597 67 67 ASP CB C 43.218 0.068 1 598 67 67 ASP N N 124.276 0.021 1 599 68 68 ALA H H 8.693 0.012 1 600 68 68 ALA HA H 3.853 0.007 1 601 68 68 ALA HB H 1.396 0.011 1 602 68 68 ALA C C 180.336 0.007 1 603 68 68 ALA CA C 55.912 0.048 1 604 68 68 ALA CB C 18.645 0.077 1 605 68 68 ALA N N 127.326 0.040 1 606 69 69 LYS H H 7.950 0.009 1 607 69 69 LYS HA H 4.162 0.009 1 608 69 69 LYS HB2 H 1.841 0.021 2 609 69 69 LYS HB3 H 1.874 0.015 2 610 69 69 LYS HG2 H 1.401 0.016 2 611 69 69 LYS HG3 H 1.432 0.021 2 612 69 69 LYS HD2 H 1.657 0.007 1 613 69 69 LYS HD3 H 1.657 0.007 1 614 69 69 LYS HE2 H 2.929 0.005 1 615 69 69 LYS HE3 H 2.929 0.005 1 616 69 69 LYS C C 179.515 0.006 1 617 69 69 LYS CA C 58.562 0.102 1 618 69 69 LYS CB C 31.840 0.060 1 619 69 69 LYS CG C 25.058 0.082 1 620 69 69 LYS CD C 28.539 0.027 1 621 69 69 LYS CE C 42.045 0.021 1 622 69 69 LYS N N 116.929 0.032 1 623 70 70 LYS H H 8.184 0.011 1 624 70 70 LYS HA H 3.960 0.012 1 625 70 70 LYS HB2 H 2.354 0.018 2 626 70 70 LYS HB3 H 1.791 0.016 2 627 70 70 LYS HG2 H 1.299 0.007 2 628 70 70 LYS HG3 H 1.498 0.016 2 629 70 70 LYS HD2 H 1.585 0.019 1 630 70 70 LYS HD3 H 1.585 0.019 1 631 70 70 LYS HE2 H 2.859 0.009 1 632 70 70 LYS HE3 H 2.861 0.008 1 633 70 70 LYS C C 179.938 0.006 1 634 70 70 LYS CA C 60.066 0.044 1 635 70 70 LYS CB C 32.695 0.077 1 636 70 70 LYS CG C 26.528 0.080 1 637 70 70 LYS CD C 30.010 0.128 1 638 70 70 LYS CE C 42.252 0.004 1 639 70 70 LYS N N 121.286 0.022 1 640 71 71 ARG H H 9.290 0.016 1 641 71 71 ARG HA H 3.668 0.023 1 642 71 71 ARG HB2 H 2.135 0.013 2 643 71 71 ARG HB3 H 1.714 0.009 2 644 71 71 ARG HG2 H 1.713 0.010 2 645 71 71 ARG HG3 H 1.847 0.009 2 646 71 71 ARG HD2 H 3.122 0.020 2 647 71 71 ARG HD3 H 3.524 0.016 2 648 71 71 ARG C C 177.356 0.004 1 649 71 71 ARG CA C 60.127 0.049 1 650 71 71 ARG CB C 29.668 0.098 1 651 71 71 ARG CD C 43.826 0.053 1 652 71 71 ARG N N 122.794 0.044 1 653 72 72 GLU H H 7.607 0.009 1 654 72 72 GLU HA H 4.096 0.011 1 655 72 72 GLU HB2 H 2.129 0.012 1 656 72 72 GLU HB3 H 2.136 0.015 1 657 72 72 GLU HG2 H 2.363 0.016 1 658 72 72 GLU HG3 H 2.363 0.016 1 659 72 72 GLU C C 179.073 0.006 1 660 72 72 GLU CA C 59.456 0.032 1 661 72 72 GLU CB C 29.615 0.080 1 662 72 72 GLU CG C 36.206 0.034 1 663 72 72 GLU N N 118.390 0.020 1 664 73 73 LEU H H 7.398 0.009 1 665 73 73 LEU HA H 4.032 0.016 1 666 73 73 LEU HB2 H 1.793 0.014 2 667 73 73 LEU HB3 H 1.584 0.010 2 668 73 73 LEU HG H 1.741 0.011 1 669 73 73 LEU HD1 H 0.848 0.012 2 670 73 73 LEU HD2 H 0.863 0.014 2 671 73 73 LEU C C 179.696 0.006 1 672 73 73 LEU CA C 57.597 0.047 1 673 73 73 LEU CB C 41.815 0.095 1 674 73 73 LEU CG C 26.901 0.068 1 675 73 73 LEU CD1 C 23.368 0.067 2 676 73 73 LEU CD2 C 24.953 0.041 2 677 73 73 LEU N N 117.921 0.030 1 678 74 74 TYR H H 8.316 0.009 1 679 74 74 TYR HA H 4.092 0.012 1 680 74 74 TYR HB2 H 3.068 0.029 2 681 74 74 TYR HB3 H 3.027 0.017 2 682 74 74 TYR C C 178.166 0.008 1 683 74 74 TYR CA C 61.458 0.060 1 684 74 74 TYR CB C 38.778 0.051 1 685 74 74 TYR N N 122.662 0.026 1 686 75 75 ASP H H 8.770 0.011 1 687 75 75 ASP HA H 4.423 0.011 1 688 75 75 ASP HB2 H 2.718 0.010 2 689 75 75 ASP HB3 H 2.705 0.020 2 690 75 75 ASP C C 177.726 0.004 1 691 75 75 ASP CA C 56.177 0.039 1 692 75 75 ASP CB C 40.800 0.009 1 693 75 75 ASP N N 118.842 0.041 1 694 76 76 LYS H H 7.610 0.005 1 695 76 76 LYS HA H 4.130 0.020 1 696 76 76 LYS HB2 H 1.862 0.009 1 697 76 76 LYS HB3 H 1.862 0.009 1 698 76 76 LYS HD2 H 1.645 0.006 1 699 76 76 LYS HD3 H 1.645 0.006 1 700 76 76 LYS C C 177.006 0.007 1 701 76 76 LYS CA C 57.537 0.046 1 702 76 76 LYS CB C 33.136 0.049 1 703 76 76 LYS CG C 25.248 0.000 1 704 76 76 LYS CD C 29.444 0.079 1 705 76 76 LYS CE C 42.226 0.000 1 706 76 76 LYS N N 118.955 0.040 1 707 77 77 GLY H H 7.466 0.007 1 708 77 77 GLY HA2 H 3.627 0.006 1 709 77 77 GLY HA3 H 3.627 0.006 1 710 77 77 GLY C C 179.086 0.000 1 711 77 77 GLY CA C 46.454 0.038 1 712 77 77 GLY N N 113.315 0.030 1 stop_ save_