data_15204 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of human IgG1 CH3 domain ; _BMRB_accession_number 15204 _BMRB_flat_file_name bmr15204.str _Entry_type original _Submission_date 2007-04-05 _Accession_date 2007-04-05 _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 Liu Dingjiang . . 2 Cocco Melanie J. . 3 Remmele Richard L. Jr. 4 Brems David N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 514 "13C chemical shifts" 394 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'correct entry citation' 2008-10-16 update BMRB 'complete entry citation' 2007-08-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment of 1H, 13C and 15N resonances of the reduced human IgG1 C(H)3 domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636836 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Dingjiang . . 2 Cocco Melanie . . 3 Matsumura Masazumi . . 4 Ren Da . . 5 Becker Bridget . . 6 Remmele Richard L. Jr. 7 Brems David N. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 93 _Page_last 94 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'huamn IgG1 CH3 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CH3 dimer chain 1' $human_IgG1_CH3_domain 'CH3 dimer chain 2' $human_IgG1_CH3_domain stop_ _System_molecular_weight 26524 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details Homodimer save_ ######################## # Monomeric polymers # ######################## save_human_IgG1_CH3_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_IgG1_CH3_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GQPREPQVYTLPPSRDELTK NQVSLTCLVKGFYPSDIAVE WESNGQPENNYKTTPPVLDS DGSFFLYSKLTVDKSRWQQG NVFSCSVMHEALHNHYTQKS LSLSPGK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLN 3 PRO 4 ARG 5 GLU 6 PRO 7 GLN 8 VAL 9 TYR 10 THR 11 LEU 12 PRO 13 PRO 14 SER 15 ARG 16 ASP 17 GLU 18 LEU 19 THR 20 LYS 21 ASN 22 GLN 23 VAL 24 SER 25 LEU 26 THR 27 CYS 28 LEU 29 VAL 30 LYS 31 GLY 32 PHE 33 TYR 34 PRO 35 SER 36 ASP 37 ILE 38 ALA 39 VAL 40 GLU 41 TRP 42 GLU 43 SER 44 ASN 45 GLY 46 GLN 47 PRO 48 GLU 49 ASN 50 ASN 51 TYR 52 LYS 53 THR 54 THR 55 PRO 56 PRO 57 VAL 58 LEU 59 ASP 60 SER 61 ASP 62 GLY 63 SER 64 PHE 65 PHE 66 LEU 67 TYR 68 SER 69 LYS 70 LEU 71 THR 72 VAL 73 ASP 74 LYS 75 SER 76 ARG 77 TRP 78 GLN 79 GLN 80 GLY 81 ASN 82 VAL 83 PHE 84 SER 85 CYS 86 SER 87 VAL 88 MET 89 HIS 90 GLU 91 ALA 92 LEU 93 HIS 94 ASN 95 HIS 96 TYR 97 THR 98 GLN 99 LYS 100 SER 101 LEU 102 SER 103 LEU 104 SER 105 PRO 106 GLY 107 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 1DN2 "Fc Fragment Of Human Igg1 In Complex With An Engineered 13 Residue Peptide Dcawhlgelvwct-Nh2" 96.26 207 98.06 100.00 1.07e-67 PDB 1FRT "Crystal Structure Of The Complex Of Rat Neonatal Fc Receptor With Fc" 96.26 205 98.06 100.00 7.65e-68 PDB 2DTS "Crystal Structure Of The Defucosylated Fc Fragment From Human Immunoglobulin G1" 100.00 223 100.00 100.00 3.50e-71 PDB 2J6E "Crystal Structure Of An Autoimmune Complex Between A Human Igm Rheumatoid Factor And Igg1 Fc Reveals A Novel Fc Epitope And Evi" 100.00 232 100.00 100.00 3.93e-71 PDB 3AVE "Crystal Structure Of The Fucosylated Fc Fragment From Human Immunoglobulin G1" 100.00 223 100.00 100.00 3.50e-71 PDB 3AY4 "Crystal Structure Of Nonfucosylated Fc Complexed With Bis-Glycosylated Soluble Form Of Fc Gamma Receptor Iiia" 100.00 223 100.00 100.00 3.50e-71 PDB 3WJJ "Crystal Structure Of Iib Selective Fc Variant, Fc(p238d), In Complex With Fcgriib" 98.13 230 100.00 100.00 1.55e-69 PDB 3WJL "Crystal Structure Of Iib Selective Fc Variant, Fc(v12), In Complex With Fcgriib" 98.13 230 100.00 100.00 1.47e-69 PDB 3WN5 "Crystal Structure Of Asymmetrically Engineered Fc Variant In Complex With Fcgriiia" 98.13 230 98.10 98.10 7.25e-67 PDB 4BM7 "Crystal Structure Of Igg Fc F241a Mutant With Native Glycosylation" 99.07 233 98.11 100.00 1.54e-69 PDB 4DZ8 "Human Igg1 Fc Fragment Heterodimer" 98.13 207 98.10 98.10 3.86e-65 PDB 4HAF "Crystal Structure Of Fc-fragment Of Human Igg2 Antibody (primitive Crystal Form)" 100.00 223 97.20 100.00 8.54e-70 PDB 4HAG "Crystal Structure Of Fc-fragment Of Human Igg2 Antibody (centered Crystal Form)" 100.00 223 97.20 100.00 8.54e-70 PDB 4L4J "Crystal Structure Of Fc-fragment Of Human Igg2-sigma Antibody" 100.00 221 97.20 100.00 3.83e-70 PDB 4Q74 "F241a Fc" 99.07 230 100.00 100.00 1.16e-70 PDB 4WI4 "Structural Mapping Of The Human Igg1 Binding Site For Fcrn: Hu3s193 Fc Mutation S254a" 97.20 207 100.00 100.00 2.99e-69 PDB 4X98 "Immunoglobulin Fc Heterodimer Variant" 97.20 220 98.08 99.04 8.99e-67 PDB 4X99 "Immunoglobulin Fc Heterodimers Variant" 100.00 223 97.20 98.13 6.25e-68 PDB 5BW7 "Crystal Structure Of Nonfucosylated Fc Y296w Mutant Complexed With Bis-glycosylated Soluble Form Of Fc Gamma Receptor Iiia" 100.00 223 100.00 100.00 4.69e-71 EMBL CAA43606 "CH3 domain of IgG [Pan troglodytes]" 93.46 100 99.00 100.00 5.17e-67 EMBL CAM91874 "soluble immunoglobulin-like receptor CHIR-AB1 construct [synthetic construct]" 100.00 364 99.07 99.07 1.66e-68 GB AAD38158 "immunoglobulin G1 Fc fragment [Homo sapiens]" 100.00 223 99.07 99.07 2.15e-70 GB AAF42993 "10B5 scFv [synthetic construct]" 93.46 604 97.00 98.00 6.75e-61 GB AAG00448 "anti-human melanoma single-chain variable fragment antibody G71-1 immunoconjugate [synthetic construct]" 100.00 501 100.00 100.00 1.46e-68 GB ABD72617 "DEC205/immunoglobluin gamma fusion protein [synthetic construct]" 100.00 1924 98.13 100.00 9.35e-64 GB ABQ01159 "human vascular endothelial growth factor receptor binding domain immunoconjugate [synthetic construct]" 100.00 355 100.00 100.00 2.64e-69 PIR A36040 "Ig heavy chain V-III region (ART) - human (fragments)" 99.07 218 99.06 99.06 6.40e-71 PIR S69339 "Ig heavy chain V region precursor - human" 100.00 374 98.13 100.00 1.82e-68 PIR S69340 "Ig heavy chain VHIII-D-JH-CH3 region - human" 100.00 249 98.13 100.00 6.15e-71 PRF 1605217A "Ig gamma1" 100.00 224 98.13 100.00 2.67e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant $human_IgG1_CH3_domain Human 9606 Eukaryota Metazoa Homo sapiens IgG1 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 $human_IgG1_CH3_domain 'recombinant technology' . Escherichia coli . pET21 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 $human_IgG1_CH3_domain 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 10 mM . stop_ save_ ############################ # Computer software used # ############################ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 0.02 . M pH 5.0 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-15N TOCSY' 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 'CH3 dimer chain 1' _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 1 1 GLY H H 8.296 . 1 2 1 1 GLY HA2 H 3.845 . 1 3 1 1 GLY C C 173.235 . 1 4 1 1 GLY CA C 45.184 . 1 5 1 1 GLY N N 110.554 . 1 6 2 2 GLN H H 7.924 . 1 7 2 2 GLN HA H 4.619 . 1 8 2 2 GLN HB2 H 1.916 . 1 9 2 2 GLN HB3 H 2.038 . 1 10 2 2 GLN HE21 H 6.886 . 1 11 2 2 GLN HE22 H 7.536 . 1 12 2 2 GLN HG2 H 2.387 . 1 13 2 2 GLN CA C 53.688 . 1 14 2 2 GLN CB C 29.025 . 1 15 2 2 GLN CG C 33.509 . 1 16 2 2 GLN N N 120.874 . 1 17 2 2 GLN NE2 N 112.521 . 1 18 3 3 PRO HA H 4.328 . 1 19 3 3 PRO HB2 H 1.461 . 1 20 3 3 PRO HB3 H 1.416 . 1 21 3 3 PRO HD2 H 3.020 . 1 22 3 3 PRO HD3 H 3.290 . 1 23 3 3 PRO HG2 H 1.520 . 1 24 3 3 PRO HG3 H 1.035 . 1 25 3 3 PRO C C 176.695 . 1 26 3 3 PRO CA C 63.400 . 1 27 3 3 PRO CB C 32.730 . 1 28 3 3 PRO CD C 50.070 . 1 29 3 3 PRO CG C 26.320 . 1 30 4 4 ARG H H 9.470 . 1 31 4 4 ARG HA H 4.687 . 1 32 4 4 ARG HB2 H 2.088 . 1 33 4 4 ARG HB3 H 1.728 . 1 34 4 4 ARG HD2 H 3.044 . 1 35 4 4 ARG HD3 H 2.962 . 1 36 4 4 ARG HG2 H 1.748 . 1 37 4 4 ARG C C 174.879 . 1 38 4 4 ARG CA C 55.279 . 1 39 4 4 ARG CB C 34.623 . 1 40 4 4 ARG CD C 44.130 . 1 41 4 4 ARG CG C 26.630 . 1 42 4 4 ARG N N 122.936 . 1 43 5 5 GLU H H 8.646 . 1 44 5 5 GLU HA H 4.136 . 1 45 5 5 GLU HB2 H 1.920 . 1 46 5 5 GLU HG2 H 2.240 . 1 47 5 5 GLU HG3 H 2.190 . 1 48 5 5 GLU CA C 53.865 . 1 49 5 5 GLU CB C 30.322 . 1 50 5 5 GLU CG C 31.320 . 1 51 5 5 GLU N N 123.669 . 1 52 6 6 PRO HA H 4.330 . 1 53 6 6 PRO C C 175.352 . 1 54 6 6 PRO CA C 62.442 . 1 55 6 6 PRO CB C 32.290 . 1 56 7 7 GLN H H 9.007 . 1 57 7 7 GLN HA H 4.177 . 1 58 7 7 GLN HB2 H 1.700 . 1 59 7 7 GLN HB3 H 1.920 . 1 60 7 7 GLN HE21 H 7.616 . 1 61 7 7 GLN HE22 H 7.121 . 1 62 7 7 GLN HG2 H 2.398 . 1 63 7 7 GLN C C 174.205 . 1 64 7 7 GLN CA C 54.161 . 1 65 7 7 GLN CB C 30.177 . 1 66 7 7 GLN N N 120.891 . 1 67 7 7 GLN NE2 N 114.712 . 1 68 8 8 VAL H H 7.916 . 1 69 8 8 VAL HA H 4.275 . 1 70 8 8 VAL HB H 1.578 . 1 71 8 8 VAL HG1 H 0.380 . 1 72 8 8 VAL HG2 H 0.490 . 1 73 8 8 VAL C C 173.491 . 1 74 8 8 VAL CA C 61.594 . 1 75 8 8 VAL CB C 32.955 . 1 76 8 8 VAL CG1 C 22.258 . 1 77 8 8 VAL CG2 C 21.000 . 1 78 8 8 VAL N N 122.494 . 1 79 9 9 TYR H H 9.308 . 1 80 9 9 TYR HA H 5.236 . 1 81 9 9 TYR HB2 H 3.907 . 1 82 9 9 TYR HB3 H 2.704 . 1 83 9 9 TYR HD1 H 6.435 . 1 84 9 9 TYR HE1 H 6.912 . 1 85 9 9 TYR C C 174.923 . 1 86 9 9 TYR CA C 55.435 . 1 87 9 9 TYR CB C 41.501 . 1 88 9 9 TYR N N 125.198 . 1 89 10 10 THR H H 8.737 . 1 90 10 10 THR HA H 5.105 . 1 91 10 10 THR HB H 4.317 . 1 92 10 10 THR HG2 H 0.961 . 1 93 10 10 THR C C 174.367 . 1 94 10 10 THR CA C 59.298 . 1 95 10 10 THR CB C 69.765 . 1 96 10 10 THR CG2 C 22.880 . 1 97 10 10 THR N N 113.000 . 1 98 11 11 LEU H H 9.488 . 1 99 11 11 LEU HA H 5.313 . 1 100 11 11 LEU HB2 H 1.737 . 1 101 11 11 LEU HD1 H 0.961 . 1 102 11 11 LEU HD2 H 0.978 . 1 103 11 11 LEU HG H 1.646 . 1 104 11 11 LEU CA C 51.549 . 1 105 11 11 LEU CB C 43.540 . 1 106 11 11 LEU CD1 C 26.940 . 1 107 11 11 LEU CD2 C 23.820 . 1 108 11 11 LEU CG C 27.571 . 1 109 11 11 LEU N N 124.201 . 1 110 13 13 PRO HA H 4.460 . 1 111 13 13 PRO HB2 H 2.176 . 1 112 13 13 PRO HB3 H 1.382 . 1 113 13 13 PRO HD2 H 2.320 . 1 114 13 13 PRO HD3 H 2.930 . 1 115 13 13 PRO HG2 H 0.715 . 1 116 13 13 PRO HG3 H 0.715 . 1 117 13 13 PRO C C 177.517 . 1 118 13 13 PRO CA C 62.257 . 1 119 13 13 PRO CB C 31.252 . 1 120 13 13 PRO CD C 50.380 . 1 121 13 13 PRO CG C 26.630 . 1 122 14 14 SER H H 9.060 . 1 123 14 14 SER HA H 4.410 . 1 124 14 14 SER HB2 H 3.410 . 1 125 14 14 SER C C 176.888 . 1 126 14 14 SER CA C 57.484 . 1 127 14 14 SER CB C 63.719 . 1 128 14 14 SER N N 118.190 . 1 129 15 15 ARG H H 9.106 . 1 130 15 15 ARG HA H 4.121 . 1 131 15 15 ARG HB2 H 1.990 . 1 132 15 15 ARG HB3 H 2.080 . 1 133 15 15 ARG HD2 H 3.339 . 1 134 15 15 ARG HG2 H 1.814 . 1 135 15 15 ARG HG3 H 1.863 . 1 136 15 15 ARG C C 179.061 . 1 137 15 15 ARG CA C 59.471 . 1 138 15 15 ARG CB C 29.845 . 1 139 15 15 ARG CD C 43.509 . 1 140 15 15 ARG CG C 27.259 . 1 141 15 15 ARG N N 128.533 . 1 142 16 16 ASP H H 8.411 . 1 143 16 16 ASP HA H 3.881 . 1 144 16 16 ASP HB2 H 3.060 . 1 145 16 16 ASP HB3 H 2.860 . 1 146 16 16 ASP C C 177.087 . 1 147 16 16 ASP CA C 56.486 . 1 148 16 16 ASP CB C 40.893 . 1 149 16 16 ASP N N 117.747 . 1 150 17 17 GLU H H 7.686 . 1 151 17 17 GLU HA H 3.902 . 1 152 17 17 GLU C C 177.032 . 1 153 17 17 GLU CA C 56.082 . 1 154 17 17 GLU CB C 30.877 . 1 155 17 17 GLU N N 121.913 . 1 156 18 18 LEU H H 7.210 . 1 157 18 18 LEU HA H 3.912 . 1 158 18 18 LEU HB2 H 1.957 . 1 159 18 18 LEU HB3 H 1.770 . 1 160 18 18 LEU HD1 H 0.890 . 1 161 18 18 LEU HD2 H 1.098 . 1 162 18 18 LEU HG H 1.906 . 1 163 18 18 LEU C C 176.239 . 1 164 18 18 LEU CA C 56.508 . 1 165 18 18 LEU CB C 40.969 . 1 166 18 18 LEU CD1 C 22.570 . 1 167 18 18 LEU CD2 C 25.700 . 1 168 18 18 LEU CG C 27.260 . 1 169 18 18 LEU N N 114.273 . 1 170 19 19 THR H H 7.021 . 1 171 19 19 THR HA H 4.291 . 1 172 19 19 THR HB H 4.420 . 1 173 19 19 THR HG2 H 1.331 . 1 174 19 19 THR C C 175.420 . 1 175 19 19 THR CA C 62.388 . 1 176 19 19 THR CB C 69.044 . 1 177 19 19 THR CG2 C 21.633 . 1 178 19 19 THR N N 106.879 . 1 179 20 20 LYS H H 7.869 . 1 180 20 20 LYS HA H 4.560 . 1 181 20 20 LYS HB2 H 2.080 . 1 182 20 20 LYS HB3 H 2.080 . 1 183 20 20 LYS HD2 H 1.690 . 1 184 20 20 LYS HE2 H 3.050 . 1 185 20 20 LYS HG2 H 1.640 . 1 186 20 20 LYS C C 175.979 . 1 187 20 20 LYS CA C 54.120 . 1 188 20 20 LYS CB C 32.840 . 1 189 20 20 LYS CD C 27.880 . 1 190 20 20 LYS CE C 42.500 . 1 191 20 20 LYS CG C 24.440 . 1 192 20 20 LYS N N 122.462 . 1 193 21 21 ASN H H 8.499 . 1 194 21 21 ASN HA H 4.599 . 1 195 21 21 ASN HB2 H 2.910 . 1 196 21 21 ASN HB3 H 2.810 . 1 197 21 21 ASN HD21 H 7.682 . 1 198 21 21 ASN HD22 H 7.067 . 1 199 21 21 ASN C C 176.021 . 1 200 21 21 ASN CA C 54.910 . 1 201 21 21 ASN CB C 38.613 . 1 202 21 21 ASN N N 114.293 . 1 203 21 21 ASN ND2 N 113.532 . 1 204 22 22 GLN H H 7.479 . 1 205 22 22 GLN HA H 4.906 . 1 206 22 22 GLN HB2 H 1.670 . 1 207 22 22 GLN HB3 H 1.720 . 1 208 22 22 GLN HE21 H 6.770 . 1 209 22 22 GLN HE22 H 7.563 . 1 210 22 22 GLN HG2 H 2.250 . 1 211 22 22 GLN C C 173.875 . 1 212 22 22 GLN CA C 54.778 . 1 213 22 22 GLN CB C 31.969 . 1 214 22 22 GLN CG C 34.220 . 1 215 22 22 GLN N N 118.169 . 1 216 22 22 GLN NE2 N 112.734 . 1 217 23 23 VAL H H 8.699 . 1 218 23 23 VAL HA H 4.248 . 1 219 23 23 VAL HB H 1.470 . 1 220 23 23 VAL HG1 H 0.522 . 1 221 23 23 VAL HG2 H 0.143 . 1 222 23 23 VAL C C 173.351 . 1 223 23 23 VAL CA C 57.950 . 1 224 23 23 VAL CB C 34.848 . 1 225 23 23 VAL CG1 C 21.630 . 1 226 23 23 VAL CG2 C 17.880 . 1 227 23 23 VAL N N 110.574 . 1 228 24 24 SER H H 8.838 . 1 229 24 24 SER HA H 4.497 . 1 230 24 24 SER C C 172.819 . 1 231 24 24 SER CA C 57.400 . 1 232 24 24 SER CB C 61.906 . 1 233 24 24 SER N N 114.700 . 1 234 25 25 LEU H H 9.397 . 1 235 25 25 LEU HA H 4.034 . 1 236 25 25 LEU HB2 H 1.030 . 1 237 25 25 LEU HD1 H -0.002 . 1 238 25 25 LEU HD2 H -0.074 . 1 239 25 25 LEU HG H 0.919 . 1 240 25 25 LEU C C 174.886 . 1 241 25 25 LEU CA C 53.770 . 1 242 25 25 LEU CB C 41.025 . 1 243 25 25 LEU CD1 C 25.070 . 1 244 25 25 LEU CD2 C 24.130 . 1 245 25 25 LEU CG C 28.509 . 1 246 25 25 LEU N N 129.444 . 1 247 26 26 THR H H 7.811 . 1 248 26 26 THR HA H 5.427 . 1 249 26 26 THR HB H 4.227 . 1 250 26 26 THR HG2 H 1.355 . 1 251 26 26 THR C C 173.599 . 1 252 26 26 THR CA C 62.377 . 1 253 26 26 THR CB C 71.068 . 1 254 26 26 THR CG2 C 24.750 . 1 255 26 26 THR N N 117.903 . 1 256 27 27 CYS H H 9.755 . 1 257 27 27 CYS HA H 5.176 . 1 258 27 27 CYS HB2 H 2.520 . 1 259 27 27 CYS C C 173.013 . 1 260 27 27 CYS CA C 57.428 . 1 261 27 27 CYS CB C 30.437 . 1 262 27 27 CYS N N 126.915 . 1 263 28 28 LEU H H 9.303 . 1 264 28 28 LEU HA H 4.418 . 1 265 28 28 LEU HB2 H 1.340 . 1 266 28 28 LEU HB3 H 1.882 . 1 267 28 28 LEU HD1 H 0.725 . 1 268 28 28 LEU HD2 H 0.201 . 1 269 28 28 LEU HG H 1.320 . 1 270 28 28 LEU C C 173.209 . 1 271 28 28 LEU CA C 53.501 . 1 272 28 28 LEU CB C 43.053 . 1 273 28 28 LEU CD1 C 25.380 . 1 274 28 28 LEU CD2 C 21.320 . 1 275 28 28 LEU CG C 27.880 . 1 276 28 28 LEU N N 132.445 . 1 277 29 29 VAL H H 8.464 . 1 278 29 29 VAL HA H 4.934 . 1 279 29 29 VAL HB H 1.859 . 1 280 29 29 VAL HG1 H 0.572 . 1 281 29 29 VAL HG2 H 0.636 . 1 282 29 29 VAL C C 174.980 . 1 283 29 29 VAL CA C 60.471 . 1 284 29 29 VAL CB C 32.207 . 1 285 29 29 VAL CG1 C 23.500 . 1 286 29 29 VAL CG2 C 23.820 . 1 287 29 29 VAL N N 127.261 . 1 288 30 30 LYS H H 9.326 . 1 289 30 30 LYS HA H 5.581 . 1 290 30 30 LYS HB2 H 1.867 . 1 291 30 30 LYS HB3 H 1.637 . 1 292 30 30 LYS HD2 H 1.746 . 1 293 30 30 LYS HD3 H 1.173 . 1 294 30 30 LYS HE2 H 2.777 . 1 295 30 30 LYS HE3 H 2.860 . 1 296 30 30 LYS HG2 H 1.173 . 1 297 30 30 LYS HG3 H 1.437 . 1 298 30 30 LYS C C 174.819 . 1 299 30 30 LYS CA C 54.550 . 1 300 30 30 LYS CB C 36.357 . 1 301 30 30 LYS CD C 29.130 . 1 302 30 30 LYS CE C 41.940 . 1 303 30 30 LYS CG C 23.820 . 1 304 30 30 LYS N N 122.146 . 1 305 31 31 GLY H H 8.304 . 1 306 31 31 GLY HA2 H 3.800 . 1 307 31 31 GLY C C 174.271 . 1 308 31 31 GLY CA C 46.047 . 1 309 31 31 GLY N N 110.848 . 1 310 32 32 PHE H H 7.876 . 1 311 32 32 PHE HA H 4.932 . 1 312 32 32 PHE HB2 H 2.210 . 1 313 32 32 PHE HD1 H 6.690 . 1 314 32 32 PHE HE1 H 7.200 . 1 315 32 32 PHE C C 174.476 . 1 316 32 32 PHE CA C 54.298 . 1 317 32 32 PHE CB C 41.945 . 1 318 32 32 PHE N N 111.630 . 1 319 33 33 TYR H H 8.401 . 1 320 33 33 TYR HA H 4.307 . 1 321 33 33 TYR HB2 H 3.040 . 1 322 33 33 TYR HD1 H 7.090 . 1 323 33 33 TYR HE1 H 6.980 . 1 324 33 33 TYR CA C 59.017 . 1 325 33 33 TYR CB C 42.420 . 1 326 33 33 TYR N N 120.331 . 1 327 34 34 PRO HA H 4.530 . 1 328 34 34 PRO HB2 H 2.194 . 1 329 34 34 PRO HD2 H 3.630 . 1 330 34 34 PRO HD3 H 3.566 . 1 331 34 34 PRO HG2 H 1.936 . 1 332 34 34 PRO C C 176.193 . 1 333 34 34 PRO CA C 62.720 . 1 334 34 34 PRO CB C 34.490 . 1 335 34 34 PRO CD C 50.380 . 1 336 34 34 PRO CG C 25.070 . 1 337 35 35 SER H H 8.248 . 1 338 35 35 SER HA H 3.487 . 1 339 35 35 SER HB2 H 3.115 . 1 340 35 35 SER HB3 H 1.645 . 1 341 35 35 SER C C 173.142 . 1 342 35 35 SER CA C 60.490 . 1 343 35 35 SER CB C 61.680 . 1 344 35 35 SER N N 111.708 . 1 345 36 36 ASP H H 6.996 . 1 346 36 36 ASP HA H 4.359 . 1 347 36 36 ASP HB2 H 2.400 . 1 348 36 36 ASP HB3 H 2.300 . 1 349 36 36 ASP C C 173.520 . 1 350 36 36 ASP CA C 55.050 . 1 351 36 36 ASP CB C 40.688 . 1 352 36 36 ASP N N 119.888 . 1 353 37 37 ILE H H 7.872 . 1 354 37 37 ILE HA H 4.627 . 1 355 37 37 ILE HB H 1.396 . 1 356 37 37 ILE HD1 H -0.531 . 1 357 37 37 ILE HG12 H 0.653 . 1 358 37 37 ILE HG13 H 1.560 . 1 359 37 37 ILE HG2 H 0.590 . 1 360 37 37 ILE C C 171.729 . 1 361 37 37 ILE CA C 60.543 . 1 362 37 37 ILE CB C 40.869 . 1 363 37 37 ILE CD1 C 13.196 . 1 364 37 37 ILE CG1 C 28.820 . 1 365 37 37 ILE CG2 C 16.320 . 1 366 37 37 ILE N N 123.457 . 1 367 38 38 ALA H H 7.990 . 1 368 38 38 ALA HA H 4.840 . 1 369 38 38 ALA HB H 1.373 . 1 370 38 38 ALA C C 175.356 . 1 371 38 38 ALA CA C 51.252 . 1 372 38 38 ALA CB C 22.598 . 1 373 38 38 ALA N N 126.825 . 1 374 39 39 VAL H H 8.222 . 1 375 39 39 VAL HA H 4.980 . 1 376 39 39 VAL HB H 1.776 . 1 377 39 39 VAL HG1 H 0.445 . 1 378 39 39 VAL HG2 H 0.720 . 1 379 39 39 VAL C C 174.925 . 1 380 39 39 VAL CA C 60.703 . 1 381 39 39 VAL CB C 35.445 . 1 382 39 39 VAL CG1 C 21.320 . 1 383 39 39 VAL CG2 C 21.630 . 1 384 39 39 VAL N N 120.234 . 1 385 40 40 GLU H H 8.669 . 1 386 40 40 GLU HA H 4.527 . 1 387 40 40 GLU HG2 H 2.340 . 1 388 40 40 GLU C C 173.372 . 1 389 40 40 GLU CA C 55.035 . 1 390 40 40 GLU CB C 33.555 . 1 391 40 40 GLU CG C 36.320 . 1 392 40 40 GLU N N 124.453 . 1 393 41 41 TRP H H 6.326 . 1 394 41 41 TRP HA H 5.664 . 1 395 41 41 TRP HB2 H 3.008 . 1 396 41 41 TRP HB3 H 2.587 . 1 397 41 41 TRP HE1 H 9.616 . 1 398 41 41 TRP C C 176.156 . 1 399 41 41 TRP CA C 56.169 . 1 400 41 41 TRP CB C 33.697 . 1 401 41 41 TRP N N 116.515 . 1 402 41 41 TRP NE1 N 128.472 . 1 403 42 42 GLU H H 9.451 . 1 404 42 42 GLU HA H 5.252 . 1 405 42 42 GLU HB2 H 1.941 . 1 406 42 42 GLU HB3 H 1.820 . 1 407 42 42 GLU HG2 H 2.060 . 1 408 42 42 GLU HG3 H 2.110 . 1 409 42 42 GLU C C 174.743 . 1 410 42 42 GLU CA C 55.200 . 1 411 42 42 GLU CB C 34.259 . 1 412 42 42 GLU N N 118.606 . 1 413 43 43 SER H H 8.861 . 1 414 43 43 SER HA H 4.717 . 1 415 43 43 SER HB2 H 3.710 . 1 416 43 43 SER HB3 H 3.680 . 1 417 43 43 SER C C 175.535 . 1 418 43 43 SER CA C 58.284 . 1 419 43 43 SER CB C 64.857 . 1 420 43 43 SER N N 112.582 . 1 421 44 44 ASN H H 9.586 . 1 422 44 44 ASN HA H 4.336 . 1 423 44 44 ASN HB2 H 3.066 . 1 424 44 44 ASN HB3 H 2.776 . 1 425 44 44 ASN HD21 H 6.882 . 1 426 44 44 ASN HD22 H 7.532 . 1 427 44 44 ASN C C 175.301 . 1 428 44 44 ASN CA C 54.217 . 1 429 44 44 ASN CB C 37.539 . 1 430 44 44 ASN N N 126.303 . 1 431 44 44 ASN ND2 N 113.090 . 1 432 45 45 GLY H H 8.877 . 1 433 45 45 GLY HA2 H 3.557 . 1 434 45 45 GLY HA3 H 4.049 . 1 435 45 45 GLY C C 173.662 . 1 436 45 45 GLY CA C 45.505 . 1 437 45 45 GLY N N 103.933 . 1 438 46 46 GLN H H 7.953 . 1 439 46 46 GLN HA H 4.988 . 1 440 46 46 GLN HB2 H 2.190 . 1 441 46 46 GLN HB3 H 2.060 . 1 442 46 46 GLN HG2 H 2.410 . 1 443 46 46 GLN HG3 H 2.380 . 1 444 46 46 GLN CA C 52.183 . 1 445 46 46 GLN CB C 30.250 . 1 446 46 46 GLN CG C 33.190 . 1 447 46 46 GLN N N 119.556 . 1 448 47 47 PRO HA H 4.690 . 1 449 47 47 PRO HB2 H 2.510 . 1 450 47 47 PRO HB3 H 2.020 . 1 451 47 47 PRO HD2 H 4.030 . 1 452 47 47 PRO HD3 H 3.690 . 1 453 47 47 PRO HG2 H 2.140 . 1 454 47 47 PRO C C 177.305 . 1 455 47 47 PRO CA C 63.700 . 1 456 47 47 PRO CB C 32.625 . 1 457 47 47 PRO CD C 51.010 . 1 458 47 47 PRO CG C 27.880 . 1 459 48 48 GLU H H 8.132 . 1 460 48 48 GLU HA H 4.472 . 1 461 48 48 GLU HB2 H 1.659 . 1 462 48 48 GLU HG2 H 2.320 . 1 463 48 48 GLU C C 175.791 . 1 464 48 48 GLU CA C 55.062 . 1 465 48 48 GLU CB C 32.174 . 1 466 48 48 GLU N N 123.378 . 1 467 49 49 ASN H H 8.508 . 1 468 49 49 ASN HA H 5.091 . 1 469 49 49 ASN HB2 H 2.802 . 1 470 49 49 ASN HB3 H 2.867 . 1 471 49 49 ASN HD21 H 7.609 . 1 472 49 49 ASN HD22 H 6.926 . 1 473 49 49 ASN C C 176.558 . 1 474 49 49 ASN CA C 53.947 . 1 475 49 49 ASN CB C 40.573 . 1 476 49 49 ASN N N 115.608 . 1 477 49 49 ASN ND2 N 112.645 . 1 478 50 50 ASN H H 8.456 . 1 479 50 50 ASN HA H 4.969 . 1 480 50 50 ASN HB2 H 2.554 . 1 481 50 50 ASN HB3 H 3.324 . 1 482 50 50 ASN HD21 H 6.984 . 1 483 50 50 ASN HD22 H 7.427 . 1 484 50 50 ASN C C 173.161 . 1 485 50 50 ASN CA C 52.037 . 1 486 50 50 ASN CB C 36.926 . 1 487 50 50 ASN N N 120.782 . 1 488 50 50 ASN ND2 N 111.380 . 1 489 51 51 TYR H H 7.629 . 1 490 51 51 TYR HA H 5.653 . 1 491 51 51 TYR HB2 H 2.370 . 1 492 51 51 TYR HB3 H 2.679 . 1 493 51 51 TYR HD1 H 6.780 . 1 494 51 51 TYR HE1 H 6.980 . 1 495 51 51 TYR C C 174.010 . 1 496 51 51 TYR CA C 54.577 . 1 497 51 51 TYR CB C 43.057 . 1 498 51 51 TYR N N 115.203 . 1 499 52 52 LYS H H 8.512 . 1 500 52 52 LYS HA H 4.789 . 1 501 52 52 LYS HB2 H 2.055 . 1 502 52 52 LYS HG2 H 1.730 . 1 503 52 52 LYS C C 174.710 . 1 504 52 52 LYS CA C 54.126 . 1 505 52 52 LYS CB C 39.303 . 1 506 52 52 LYS CG C 24.080 . 1 507 52 52 LYS N N 119.397 . 1 508 53 53 THR H H 9.207 . 1 509 53 53 THR HA H 5.438 . 1 510 53 53 THR HB H 4.089 . 1 511 53 53 THR HG2 H 1.616 . 1 512 53 53 THR C C 174.230 . 1 513 53 53 THR CA C 61.003 . 1 514 53 53 THR CB C 70.837 . 1 515 53 53 THR CG2 C 25.070 . 1 516 53 53 THR N N 121.105 . 1 517 54 54 THR H H 9.588 . 1 518 54 54 THR HA H 4.696 . 1 519 54 54 THR HB H 3.827 . 1 520 54 54 THR HG2 H 0.829 . 1 521 54 54 THR CA C 61.699 . 1 522 54 54 THR CB C 68.561 . 1 523 54 54 THR CG2 C 21.320 . 1 524 54 54 THR N N 117.969 . 1 525 55 55 PRO HA H 4.890 . 1 526 55 55 PRO HB2 H 2.540 . 1 527 55 55 PRO HB3 H 1.810 . 1 528 55 55 PRO HD2 H 3.900 . 1 529 55 55 PRO HD3 H 3.456 . 1 530 55 55 PRO HG2 H 2.120 . 1 531 55 55 PRO CA C 62.260 . 1 532 55 55 PRO CB C 30.380 . 1 533 55 55 PRO CD C 50.690 . 1 534 55 55 PRO CG C 27.880 . 1 535 56 56 PRO HA H 4.830 . 1 536 56 56 PRO C C 176.649 . 1 537 56 56 PRO CA C 62.350 . 1 538 56 56 PRO CB C 32.000 . 1 539 57 57 VAL H H 9.315 . 1 540 57 57 VAL HA H 4.127 . 1 541 57 57 VAL HB H 1.970 . 1 542 57 57 VAL HG1 H 0.831 . 1 543 57 57 VAL HG2 H 0.640 . 1 544 57 57 VAL C C 174.316 . 1 545 57 57 VAL CA C 60.847 . 1 546 57 57 VAL CB C 33.756 . 1 547 57 57 VAL CG1 C 22.250 . 1 548 57 57 VAL CG2 C 22.570 . 1 549 57 57 VAL N N 126.441 . 1 550 58 58 LEU H H 8.477 . 1 551 58 58 LEU HA H 3.640 . 1 552 58 58 LEU HB2 H 1.660 . 1 553 58 58 LEU HB3 H 1.238 . 1 554 58 58 LEU HD1 H 0.712 . 1 555 58 58 LEU HD2 H 0.245 . 1 556 58 58 LEU HG H 1.500 . 1 557 58 58 LEU C C 175.395 . 1 558 58 58 LEU CA C 55.799 . 1 559 58 58 LEU CB C 42.293 . 1 560 58 58 LEU CD1 C 26.000 . 1 561 58 58 LEU CD2 C 22.880 . 1 562 58 58 LEU CG C 26.320 . 1 563 58 58 LEU N N 128.102 . 1 564 59 59 ASP H H 9.604 . 1 565 59 59 ASP HA H 4.936 . 1 566 59 59 ASP HB2 H 2.529 . 1 567 59 59 ASP HB3 H 3.014 . 1 568 59 59 ASP C C 178.402 . 1 569 59 59 ASP CA C 51.434 . 1 570 59 59 ASP CB C 43.735 . 1 571 59 59 ASP N N 128.966 . 1 572 60 60 SER H H 9.850 . 1 573 60 60 SER HA H 4.133 . 1 574 60 60 SER HB2 H 3.873 . 1 575 60 60 SER C C 174.320 . 1 576 60 60 SER CA C 60.248 . 1 577 60 60 SER CB C 63.240 . 1 578 60 60 SER N N 116.228 . 1 579 61 61 ASP H H 7.586 . 1 580 61 61 ASP HA H 4.611 . 1 581 61 61 ASP HB2 H 2.482 . 1 582 61 61 ASP HB3 H 3.044 . 1 583 61 61 ASP C C 177.527 . 1 584 61 61 ASP CA C 52.434 . 1 585 61 61 ASP CB C 40.437 . 1 586 61 61 ASP N N 117.709 . 1 587 62 62 GLY H H 7.712 . 1 588 62 62 GLY HA2 H 4.082 . 1 589 62 62 GLY HA3 H 4.082 . 1 590 62 62 GLY C C 172.759 . 1 591 62 62 GLY CA C 45.652 . 1 592 62 62 GLY N N 107.754 . 1 593 63 63 SER H H 7.562 . 1 594 63 63 SER HA H 4.422 . 1 595 63 63 SER HB2 H 3.569 . 1 596 63 63 SER C C 170.464 . 1 597 63 63 SER CA C 57.038 . 1 598 63 63 SER CB C 64.906 . 1 599 63 63 SER N N 115.089 . 1 600 64 64 PHE H H 8.750 . 1 601 64 64 PHE HA H 5.207 . 1 602 64 64 PHE HB2 H 3.135 . 1 603 64 64 PHE HB3 H 3.039 . 1 604 64 64 PHE C C 174.236 . 1 605 64 64 PHE CA C 57.364 . 1 606 64 64 PHE CB C 42.870 . 1 607 64 64 PHE N N 115.590 . 1 608 65 65 PHE H H 8.750 . 1 609 65 65 PHE HA H 5.870 . 1 610 65 65 PHE HB2 H 3.094 . 1 611 65 65 PHE HB3 H 3.094 . 1 612 65 65 PHE C C 172.464 . 1 613 65 65 PHE CA C 55.740 . 1 614 65 65 PHE CB C 43.172 . 1 615 65 65 PHE N N 111.706 . 1 616 66 66 LEU H H 9.623 . 1 617 66 66 LEU HA H 4.379 . 1 618 66 66 LEU HB2 H 1.496 . 1 619 66 66 LEU HB3 H 1.580 . 1 620 66 66 LEU HD1 H 0.889 . 1 621 66 66 LEU HD2 H 0.821 . 1 622 66 66 LEU HG H 0.854 . 1 623 66 66 LEU C C 174.481 . 1 624 66 66 LEU CA C 54.835 . 1 625 66 66 LEU CB C 44.842 . 1 626 66 66 LEU CD1 C 25.070 . 1 627 66 66 LEU CD2 C 23.510 . 1 628 66 66 LEU CG C 30.700 . 1 629 66 66 LEU N N 114.722 . 1 630 67 67 TYR H H 8.108 . 1 631 67 67 TYR HA H 5.667 . 1 632 67 67 TYR HB2 H 1.951 . 1 633 67 67 TYR HB3 H 2.287 . 1 634 67 67 TYR HD1 H 6.160 . 1 635 67 67 TYR HE1 H 6.350 . 1 636 67 67 TYR C C 175.026 . 1 637 67 67 TYR CA C 56.623 . 1 638 67 67 TYR CB C 45.205 . 1 639 67 67 TYR N N 115.598 . 1 640 68 68 SER H H 9.373 . 1 641 68 68 SER HA H 5.434 . 1 642 68 68 SER HB2 H 3.731 . 1 643 68 68 SER C C 172.530 . 1 644 68 68 SER CA C 56.965 . 1 645 68 68 SER CB C 65.067 . 1 646 68 68 SER N N 114.297 . 1 647 69 69 LYS H H 9.518 . 1 648 69 69 LYS HA H 5.173 . 1 649 69 69 LYS HB2 H 1.900 . 1 650 69 69 LYS C C 175.078 . 1 651 69 69 LYS CA C 55.156 . 1 652 69 69 LYS CB C 34.405 . 1 653 69 69 LYS N N 130.274 . 1 654 70 70 LEU H H 9.263 . 1 655 70 70 LEU HA H 4.293 . 1 656 70 70 LEU HB2 H 0.134 . 1 657 70 70 LEU HB3 H -1.200 . 1 658 70 70 LEU HD1 H 0.181 . 1 659 70 70 LEU HD2 H 0.524 . 1 660 70 70 LEU C C 174.606 . 1 661 70 70 LEU CA C 53.449 . 1 662 70 70 LEU CB C 40.634 . 1 663 70 70 LEU CD1 C 27.250 . 1 664 70 70 LEU CD2 C 23.500 . 1 665 70 70 LEU N N 134.315 . 1 666 71 71 THR H H 8.327 . 1 667 71 71 THR HA H 3.786 . 1 668 71 71 THR HB H 4.769 . 1 669 71 71 THR HG2 H 1.951 . 1 670 71 71 THR C C 173.709 . 1 671 71 71 THR CA C 62.182 . 1 672 71 71 THR CB C 69.064 . 1 673 71 71 THR N N 125.538 . 1 674 72 72 VAL H H 8.413 . 1 675 72 72 VAL HA H 4.532 . 1 676 72 72 VAL HB H 1.827 . 1 677 72 72 VAL HG1 H 0.246 . 1 678 72 72 VAL HG2 H 0.407 . 1 679 72 72 VAL C C 174.646 . 1 680 72 72 VAL CA C 57.940 . 1 681 72 72 VAL CB C 36.545 . 1 682 72 72 VAL CG1 C 19.133 . 1 683 72 72 VAL CG2 C 21.630 . 1 684 72 72 VAL N N 119.016 . 1 685 73 73 ASP H H 8.575 . 1 686 73 73 ASP HA H 4.660 . 1 687 73 73 ASP HB2 H 2.908 . 1 688 73 73 ASP HB3 H 2.512 . 1 689 73 73 ASP C C 174.552 . 1 690 73 73 ASP CA C 55.469 . 1 691 73 73 ASP CB C 41.260 . 1 692 73 73 ASP N N 123.310 . 1 693 74 74 LYS H H 8.368 . 1 694 74 74 LYS HA H 4.911 . 1 695 74 74 LYS HB2 H 1.930 . 1 696 74 74 LYS HB3 H 1.590 . 1 697 74 74 LYS HD2 H 1.890 . 1 698 74 74 LYS HE2 H 3.110 . 1 699 74 74 LYS HG2 H 1.470 . 1 700 74 74 LYS C C 178.075 . 1 701 74 74 LYS CA C 60.825 . 1 702 74 74 LYS CB C 31.476 . 1 703 74 74 LYS CD C 29.440 . 1 704 74 74 LYS CE C 41.630 . 1 705 74 74 LYS CG C 24.440 . 1 706 74 74 LYS N N 126.832 . 1 707 75 75 SER H H 8.868 . 1 708 75 75 SER HA H 4.282 . 1 709 75 75 SER HB2 H 3.930 . 1 710 75 75 SER C C 176.343 . 1 711 75 75 SER CA C 61.088 . 1 712 75 75 SER CB C 62.250 . 1 713 75 75 SER N N 113.454 . 1 714 76 76 ARG H H 7.409 . 1 715 76 76 ARG HA H 4.164 . 1 716 76 76 ARG HB2 H 2.140 . 1 717 76 76 ARG HB3 H 2.080 . 1 718 76 76 ARG HD2 H 3.350 . 1 719 76 76 ARG HD3 H 3.570 . 1 720 76 76 ARG HG2 H 1.750 . 1 721 76 76 ARG HG3 H 1.980 . 1 722 76 76 ARG C C 179.334 . 1 723 76 76 ARG CA C 59.386 . 1 724 76 76 ARG CB C 31.461 . 1 725 76 76 ARG CD C 44.130 . 1 726 76 76 ARG CG C 28.510 . 1 727 76 76 ARG N N 120.331 . 1 728 77 77 TRP H H 7.447 . 1 729 77 77 TRP HA H 4.836 . 1 730 77 77 TRP HB2 H 3.421 . 1 731 77 77 TRP HB3 H 2.937 . 1 732 77 77 TRP HE1 H 10.714 . 1 733 77 77 TRP HE3 H 7.448 . 1 734 77 77 TRP HH2 H 7.010 . 1 735 77 77 TRP HZ2 H 7.396 . 1 736 77 77 TRP HZ3 H 6.800 . 1 737 77 77 TRP C C 177.970 . 1 738 77 77 TRP CA C 59.448 . 1 739 77 77 TRP CB C 30.492 . 1 740 77 77 TRP N N 119.044 . 1 741 77 77 TRP NE1 N 129.598 . 1 742 78 78 GLN H H 8.674 . 1 743 78 78 GLN HA H 3.880 . 1 744 78 78 GLN HB2 H 2.090 . 1 745 78 78 GLN HB3 H 2.180 . 1 746 78 78 GLN HE21 H 7.423 . 1 747 78 78 GLN HE22 H 6.807 . 1 748 78 78 GLN HG2 H 2.382 . 1 749 78 78 GLN HG3 H 2.604 . 1 750 78 78 GLN C C 176.943 . 1 751 78 78 GLN CA C 58.229 . 1 752 78 78 GLN CB C 28.972 . 1 753 78 78 GLN CG C 34.479 . 1 754 78 78 GLN N N 115.203 . 1 755 78 78 GLN NE2 N 110.929 . 1 756 79 79 GLN H H 7.719 . 1 757 79 79 GLN HA H 4.208 . 1 758 79 79 GLN HB2 H 2.190 . 1 759 79 79 GLN HB3 H 2.100 . 1 760 79 79 GLN HG2 H 2.517 . 1 761 79 79 GLN HG3 H 2.632 . 1 762 79 79 GLN C C 176.880 . 1 763 79 79 GLN CA C 56.378 . 1 764 79 79 GLN CB C 29.028 . 1 765 79 79 GLN CG C 34.440 . 1 766 79 79 GLN N N 115.199 . 1 767 80 80 GLY H H 7.534 . 1 768 80 80 GLY HA2 H 3.820 . 1 769 80 80 GLY HA3 H 4.100 . 1 770 80 80 GLY C C 174.901 . 1 771 80 80 GLY CA C 46.228 . 1 772 80 80 GLY N N 104.707 . 1 773 81 81 ASN H H 6.846 . 1 774 81 81 ASN HA H 4.372 . 1 775 81 81 ASN HB2 H 1.980 . 1 776 81 81 ASN HB3 H 2.527 . 1 777 81 81 ASN HD21 H 7.864 . 1 778 81 81 ASN HD22 H 7.376 . 1 779 81 81 ASN C C 173.284 . 1 780 81 81 ASN CA C 54.594 . 1 781 81 81 ASN CB C 39.984 . 1 782 81 81 ASN N N 116.030 . 1 783 81 81 ASN ND2 N 114.588 . 1 784 82 82 VAL H H 8.509 . 1 785 82 82 VAL HA H 4.234 . 1 786 82 82 VAL HB H 1.925 . 1 787 82 82 VAL HG1 H 0.898 . 1 788 82 82 VAL HG2 H 0.967 . 1 789 82 82 VAL C C 175.602 . 1 790 82 82 VAL CA C 62.074 . 1 791 82 82 VAL CB C 32.637 . 1 792 82 82 VAL CG1 C 22.570 . 1 793 82 82 VAL CG2 C 21.320 . 1 794 82 82 VAL N N 121.211 . 1 795 83 83 PHE H H 9.032 . 1 796 83 83 PHE HA H 5.173 . 1 797 83 83 PHE HB2 H 3.090 . 1 798 83 83 PHE C C 174.739 . 1 799 83 83 PHE CA C 57.292 . 1 800 83 83 PHE CB C 42.560 . 1 801 83 83 PHE N N 128.981 . 1 802 84 84 SER H H 9.473 . 1 803 84 84 SER HA H 5.405 . 1 804 84 84 SER HB2 H 3.510 . 1 805 84 84 SER C C 171.355 . 1 806 84 84 SER CA C 57.343 . 1 807 84 84 SER CB C 65.507 . 1 808 84 84 SER N N 116.042 . 1 809 85 85 CYS H H 8.834 . 1 810 85 85 CYS HA H 4.356 . 1 811 85 85 CYS HB2 H 1.382 . 1 812 85 85 CYS HB3 H 0.447 . 1 813 85 85 CYS C C 173.519 . 1 814 85 85 CYS CA C 56.393 . 1 815 85 85 CYS CB C 27.290 . 1 816 85 85 CYS N N 125.701 . 1 817 86 86 SER H H 8.851 . 1 818 86 86 SER HA H 4.987 . 1 819 86 86 SER HB2 H 3.569 . 1 820 86 86 SER C C 172.204 . 1 821 86 86 SER CA C 56.610 . 1 822 86 86 SER CB C 64.824 . 1 823 86 86 SER N N 122.987 . 1 824 87 87 VAL H H 8.451 . 1 825 87 87 VAL HA H 4.596 . 1 826 87 87 VAL HB H 1.415 . 1 827 87 87 VAL HG1 H 0.560 . 1 828 87 87 VAL HG2 H 0.500 . 1 829 87 87 VAL C C 173.453 . 1 830 87 87 VAL CA C 60.506 . 1 831 87 87 VAL CB C 34.857 . 1 832 87 87 VAL CG1 C 21.630 . 1 833 87 87 VAL CG2 C 21.630 . 1 834 87 87 VAL N N 122.950 . 1 835 88 88 MET H H 8.717 . 1 836 88 88 MET HA H 5.125 . 1 837 88 88 MET HB2 H 1.840 . 1 838 88 88 MET HB3 H 2.070 . 1 839 88 88 MET HE H 1.902 . 1 840 88 88 MET HG2 H 2.648 . 1 841 88 88 MET HG3 H 2.426 . 1 842 88 88 MET C C 174.859 . 1 843 88 88 MET CA C 54.728 . 1 844 88 88 MET CB C 34.851 . 1 845 88 88 MET CE C 20.702 . 1 846 88 88 MET CG C 33.190 . 1 847 88 88 MET N N 125.259 . 1 848 89 89 HIS H H 7.304 . 1 849 89 89 HIS HA H 4.316 . 1 850 89 89 HIS HB2 H 2.371 . 1 851 89 89 HIS HB3 H 2.735 . 1 852 89 89 HIS C C 175.239 . 1 853 89 89 HIS CA C 57.779 . 1 854 89 89 HIS CB C 36.290 . 1 855 89 89 HIS N N 122.087 . 1 856 90 90 GLU H H 8.348 . 1 857 90 90 GLU HA H 4.240 . 1 858 90 90 GLU HB2 H 1.890 . 1 859 90 90 GLU C C 175.786 . 1 860 90 90 GLU CA C 58.155 . 1 861 90 90 GLU CB C 29.949 . 1 862 90 90 GLU N N 125.559 . 1 863 91 91 ALA H H 10.399 . 1 864 91 91 ALA HA H 4.481 . 1 865 91 91 ALA HB H 1.641 . 1 866 91 91 ALA C C 178.162 . 1 867 91 91 ALA CA C 52.276 . 1 868 91 91 ALA CB C 19.167 . 1 869 91 91 ALA N N 124.230 . 1 870 92 92 LEU H H 7.278 . 1 871 92 92 LEU HA H 4.443 . 1 872 92 92 LEU HB2 H 1.660 . 1 873 92 92 LEU HB3 H 1.430 . 1 874 92 92 LEU HD1 H 0.732 . 1 875 92 92 LEU HD2 H 0.909 . 1 876 92 92 LEU C C 178.855 . 1 877 92 92 LEU CA C 54.054 . 1 878 92 92 LEU CB C 43.586 . 1 879 92 92 LEU CD1 C 26.950 . 1 880 92 92 LEU CD2 C 23.190 . 1 881 92 92 LEU N N 116.895 . 1 882 93 93 HIS H H 9.304 . 1 883 93 93 HIS HA H 4.410 . 1 884 93 93 HIS HB2 H 3.200 . 1 885 93 93 HIS HB3 H 3.310 . 1 886 93 93 HIS CA C 57.835 . 1 887 93 93 HIS CB C 27.461 . 1 888 93 93 HIS N N 124.701 . 1 889 94 94 ASN H H 9.063 . 1 890 94 94 ASN C C 173.769 . 1 891 94 94 ASN CA C 58.720 . 1 892 94 94 ASN N N 120.303 . 1 893 95 95 HIS H H 8.233 . 1 894 95 95 HIS HA H 4.600 . 1 895 95 95 HIS HB2 H 3.320 . 1 896 95 95 HIS HB3 H 3.490 . 1 897 95 95 HIS C C 173.610 . 1 898 95 95 HIS CA C 56.234 . 1 899 95 95 HIS CB C 27.313 . 1 900 95 95 HIS N N 110.980 . 1 901 96 96 TYR H H 7.437 . 1 902 96 96 TYR HA H 5.541 . 1 903 96 96 TYR HB2 H 2.671 . 1 904 96 96 TYR HB3 H 2.897 . 1 905 96 96 TYR HD1 H 6.979 . 1 906 96 96 TYR HD2 H 6.979 . 1 907 96 96 TYR HE1 H 6.780 . 1 908 96 96 TYR HE2 H 6.780 . 1 909 96 96 TYR C C 174.309 . 1 910 96 96 TYR CA C 57.793 . 1 911 96 96 TYR CB C 42.498 . 1 912 96 96 TYR N N 118.606 . 1 913 97 97 THR H H 8.363 . 1 914 97 97 THR HA H 4.315 . 1 915 97 97 THR HB H 3.990 . 1 916 97 97 THR HG2 H 0.854 . 1 917 97 97 THR C C 169.960 . 1 918 97 97 THR CA C 61.042 . 1 919 97 97 THR CB C 69.769 . 1 920 97 97 THR CG2 C 20.070 . 1 921 97 97 THR N N 119.756 . 1 922 98 98 GLN H H 7.923 . 1 923 98 98 GLN HA H 5.376 . 1 924 98 98 GLN HB2 H 1.800 . 1 925 98 98 GLN HB3 H 1.850 . 1 926 98 98 GLN HE21 H 7.190 . 1 927 98 98 GLN HE22 H 6.726 . 1 928 98 98 GLN HG2 H 1.980 . 1 929 98 98 GLN HG3 H 2.070 . 1 930 98 98 GLN C C 174.502 . 1 931 98 98 GLN CA C 54.048 . 1 932 98 98 GLN CB C 32.955 . 1 933 98 98 GLN CG C 34.480 . 1 934 98 98 GLN N N 122.441 . 1 935 98 98 GLN NE2 N 111.988 . 1 936 99 99 LYS H H 8.438 . 1 937 99 99 LYS HA H 4.741 . 1 938 99 99 LYS C C 175.165 . 1 939 99 99 LYS CA C 54.018 . 1 940 99 99 LYS CB C 37.083 . 1 941 99 99 LYS N N 123.791 . 1 942 100 100 SER H H 8.630 . 1 943 100 100 SER HA H 5.647 . 1 944 100 100 SER HB2 H 3.801 . 1 945 100 100 SER HB3 H 3.699 . 1 946 100 100 SER C C 173.625 . 1 947 100 100 SER CA C 57.860 . 1 948 100 100 SER CB C 66.640 . 1 949 100 100 SER N N 116.473 . 1 950 101 101 LEU H H 9.577 . 1 951 101 101 LEU HA H 5.031 . 1 952 101 101 LEU HB2 H 1.899 . 1 953 101 101 LEU HD1 H 1.100 . 1 954 101 101 LEU HD2 H 0.889 . 1 955 101 101 LEU HG H 2.050 . 1 956 101 101 LEU C C 174.115 . 1 957 101 101 LEU CA C 55.622 . 1 958 101 101 LEU CB C 46.020 . 1 959 101 101 LEU CD1 C 25.700 . 1 960 101 101 LEU CD2 C 22.570 . 1 961 101 101 LEU CG C 27.260 . 1 962 101 101 LEU N N 123.797 . 1 963 102 102 SER H H 8.298 . 1 964 102 102 SER HA H 4.711 . 1 965 102 102 SER HB2 H 3.820 . 1 966 102 102 SER C C 173.385 . 1 967 102 102 SER CA C 57.946 . 1 968 102 102 SER CB C 66.074 . 1 969 102 102 SER N N 114.514 . 1 970 103 103 LEU H H 8.899 . 1 971 103 103 LEU HA H 3.907 . 1 972 103 103 LEU HB2 H 1.130 . 1 973 103 103 LEU HB3 H 0.428 . 1 974 103 103 LEU HD1 H 0.748 . 1 975 103 103 LEU HD2 H 0.705 . 1 976 103 103 LEU HG H 1.076 . 1 977 103 103 LEU C C 177.281 . 1 978 103 103 LEU CA C 55.870 . 1 979 103 103 LEU CB C 42.320 . 1 980 103 103 LEU CD1 C 24.130 . 1 981 103 103 LEU CD2 C 25.380 . 1 982 103 103 LEU CG C 26.320 . 1 983 103 103 LEU N N 125.093 . 1 984 104 104 SER H H 8.069 . 1 985 104 104 SER HA H 4.752 . 1 986 104 104 SER HB2 H 3.780 . 1 987 104 104 SER HB3 H 3.830 . 1 988 104 104 SER CA C 55.661 . 1 989 104 104 SER CB C 63.442 . 1 990 104 104 SER N N 115.655 . 1 991 105 105 PRO HA H 4.660 . 1 992 105 105 PRO HB2 H 2.196 . 1 993 105 105 PRO HB3 H 2.316 . 1 994 105 105 PRO HD2 H 3.751 . 1 995 105 105 PRO HD3 H 3.837 . 1 996 105 105 PRO HG2 H 2.037 . 1 997 105 105 PRO C C 177.749 . 1 998 105 105 PRO CA C 63.380 . 1 999 105 105 PRO CB C 32.570 . 1 1000 105 105 PRO CD C 51.000 . 1 1001 105 105 PRO CG C 27.260 . 1 1002 106 106 GLY H H 8.410 . 1 1003 106 106 GLY HA2 H 3.864 . 1 1004 106 106 GLY C C 174.122 . 1 1005 106 106 GLY CA C 44.997 . 1 1006 106 106 GLY N N 108.816 . 1 1007 107 107 LYS H H 8.070 . 1 1008 107 107 LYS HA H 4.278 . 1 1009 107 107 LYS HB2 H 1.710 . 1 1010 107 107 LYS HD2 H 1.684 . 1 1011 107 107 LYS HE2 H 2.978 . 1 1012 107 107 LYS HG2 H 1.420 . 1 1013 107 107 LYS HG3 H 1.370 . 1 1014 107 107 LYS CA C 56.337 . 1 1015 107 107 LYS CB C 33.341 . 1 1016 107 107 LYS CD C 29.130 . 1 1017 107 107 LYS CG C 24.750 . 1 1018 107 107 LYS N N 120.864 . 1 stop_ save_