data_19074 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shift assignments of Dido PHD domain in complex with peptide H3K4me3 ; _BMRB_accession_number 19074 _BMRB_flat_file_name bmr19074.str _Entry_type original _Submission_date 2013-03-05 _Accession_date 2013-03-05 _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 Santiveri Clara M . 2 Perez-Canadillas Jose M . 3 Jimenez 'M Angeles' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 333 "13C chemical shifts" 266 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-07 update BMRB 'update entry citation' 2013-05-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18963 'Free Dido PHD domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure note: PHD domain from death inducer obliterator protein and its interaction with H3K4me3.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23579637 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Santiveri Clara M. . 2 Garcia-Mayoral 'M. Flor' . . 3 Perez-Canadillas Jose M. . 4 Jimenez 'M. Angeles' . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 56 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 183 _Page_last 190 _Year 2013 _Details . loop_ _Keyword Dido H3K4me3 'PHD domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DidoPHD/H3K4me3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Dido_PHD entity_2 $H3K4me3 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN 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_Dido_PHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dido_PHD _Molecular_mass 7048.059 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GSMDPNALYCICRQPHNNRF MICCDRCEEWFHGDCVGISE ARGRLLERNGEDYICPNCTI L ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 ASP 5 PRO 6 ASN 7 ALA 8 LEU 9 TYR 10 CYS 11 ILE 12 CYS 13 ARG 14 GLN 15 PRO 16 HIS 17 ASN 18 ASN 19 ARG 20 PHE 21 MET 22 ILE 23 CYS 24 CYS 25 ASP 26 ARG 27 CYS 28 GLU 29 GLU 30 TRP 31 PHE 32 HIS 33 GLY 34 ASP 35 CYS 36 VAL 37 GLY 38 ILE 39 SER 40 GLU 41 ALA 42 ARG 43 GLY 44 ARG 45 LEU 46 LEU 47 GLU 48 ARG 49 ASN 50 GLY 51 GLU 52 ASP 53 TYR 54 ILE 55 CYS 56 PRO 57 ASN 58 CYS 59 THR 60 ILE 61 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 18963 Dido_PHD 100.00 61 100.00 100.00 1.70e-36 PDB 1WEM "Solution Structure Of Phd Domain In Death Inducer- Obliterator 1(Dio-1)" 95.08 76 100.00 100.00 1.07e-34 PDB 2M3H "Structure Of Dido Phd Domain" 100.00 61 100.00 100.00 1.70e-36 PDB 4L7X "Crystal Structure Of The Dido Phd Finger In Complex With H3k4me3" 93.44 63 100.00 100.00 1.99e-33 DBJ BAA20791 "KIAA0333 [Homo sapiens]" 95.08 1189 100.00 100.00 3.19e-38 DBJ BAA92094 "unnamed protein product [Homo sapiens]" 95.08 562 100.00 100.00 3.19e-36 DBJ BAC31270 "unnamed protein product [Mus musculus]" 95.08 614 100.00 100.00 1.01e-36 DBJ BAC97927 "mKIAA0333 protein [Mus musculus]" 95.08 1201 100.00 100.00 2.64e-38 DBJ BAE88140 "unnamed protein product [Macaca fascicularis]" 67.21 281 100.00 100.00 1.20e-20 EMBL CAB48401 "death inducer-obliterator-1 [Mus musculus]" 95.08 614 100.00 100.00 1.10e-36 EMBL CAG31367 "hypothetical protein RCJMB04_5h22 [Gallus gallus]" 95.08 660 100.00 100.00 2.07e-38 EMBL CAH89967 "hypothetical protein [Pongo abelii]" 95.08 562 100.00 100.00 5.62e-36 GB AAH00770 "DIDO1 protein [Homo sapiens]" 95.08 544 100.00 100.00 1.37e-36 GB AAH04237 "Death inducer-obliterator 1 [Homo sapiens]" 95.08 562 100.00 100.00 3.19e-36 GB AAH14489 "Death inducer-obliterator 1 [Homo sapiens]" 95.08 562 100.00 100.00 3.19e-36 GB AAH29110 "Dido1 protein, partial [Mus musculus]" 95.08 436 100.00 100.00 5.72e-36 GB AAH96662 "Dido1 protein [Mus musculus]" 95.08 614 100.00 100.00 8.87e-37 REF NP_001124926 "death-inducer obliterator 1 [Pongo abelii]" 95.08 562 100.00 100.00 5.62e-36 REF NP_001180298 "death-inducer obliterator 1 isoform c [Homo sapiens]" 95.08 2240 100.00 100.00 4.21e-38 REF NP_001180299 "death-inducer obliterator 1 isoform b [Homo sapiens]" 95.08 1189 100.00 100.00 3.19e-38 REF NP_001278361 "death-inducer obliterator 1 Dido1 [Mus musculus]" 95.08 614 100.00 100.00 8.87e-37 REF NP_001278362 "death-inducer obliterator 1 Dido2 [Mus musculus]" 95.08 1183 100.00 100.00 2.59e-38 SP Q8C9B9 "RecName: Full=Death-inducer obliterator 1; Short=DIO-1; AltName: Full=Death-associated transcription factor 1; Short=DATF-1" 95.08 2256 100.00 100.00 4.22e-38 SP Q9BTC0 "RecName: Full=Death-inducer obliterator 1; Short=DIO-1; Short=hDido1; AltName: Full=Death-associated transcription factor 1; Sh" 95.08 2240 100.00 100.00 4.21e-38 stop_ save_ save_H3K4me3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dido_PHD _Molecular_mass 7048.059 _Mol_thiol_state 'all free' _Details . _Residue_count 61 _Mol_residue_sequence ; GSMDPNALYCICRQPHNNRF MICCDRCEEWFHGDCVGISE ARGRLLERNGEDYICPNCTI L ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 ASP 5 PRO 6 ASN 7 ALA 8 LEU 9 TYR 10 CYS 11 ILE 12 CYS 13 ARG 14 GLN 15 PRO 16 HIS 17 ASN 18 ASN 19 ARG 20 PHE 21 MET 22 ILE 23 CYS 24 CYS 25 ASP 26 ARG 27 CYS 28 GLU 29 GLU 30 TRP 31 PHE 32 HIS 33 GLY 34 ASP 35 CYS 36 VAL 37 GLY 38 ILE 39 SER 40 GLU 41 ALA 42 ARG 43 GLY 44 ARG 45 LEU 46 LEU 47 GLU 48 ARG 49 ASN 50 GLY 51 GLU 52 ASP 53 TYR 54 ILE 55 CYS 56 PRO 57 ASN 58 CYS 59 THR 60 ILE 61 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 18963 Dido_PHD 100.00 61 100.00 100.00 1.21e-36 PDB 1WEM "Solution Structure Of Phd Domain In Death Inducer- Obliterator 1(Dio-1)" 95.08 76 100.00 100.00 7.62e-35 PDB 2M3H "Structure Of Dido Phd Domain" 100.00 61 100.00 100.00 1.21e-36 PDB 4L7X "Crystal Structure Of The Dido Phd Finger In Complex With H3k4me3" 93.44 63 100.00 100.00 1.42e-33 DBJ BAA20791 "KIAA0333 [Homo sapiens]" 95.08 1223 100.00 100.00 1.92e-38 DBJ BAA92094 "unnamed protein product [Homo sapiens]" 95.08 562 100.00 100.00 2.27e-36 DBJ BAC31270 "unnamed protein product [Mus musculus]" 95.08 614 100.00 100.00 7.21e-37 DBJ BAC97927 "mKIAA0333 protein [Mus musculus]" 95.08 1201 100.00 100.00 1.88e-38 DBJ BAE88140 "unnamed protein product [Macaca fascicularis]" 67.21 281 100.00 100.00 8.58e-21 EMBL CAB48401 "death inducer-obliterator-1 [Mus musculus]" 95.08 614 100.00 100.00 7.82e-37 EMBL CAG31367 "hypothetical protein RCJMB04_5h22 [Gallus gallus]" 95.08 660 100.00 100.00 1.48e-38 EMBL CAH89967 "hypothetical protein [Pongo abelii]" 95.08 562 100.00 100.00 4.00e-36 GB AAH00770 "DIDO1 protein [Homo sapiens]" 95.08 544 100.00 100.00 9.75e-37 GB AAH04237 "Death inducer-obliterator 1 [Homo sapiens]" 95.08 562 100.00 100.00 2.27e-36 GB AAH14489 "Death inducer-obliterator 1 [Homo sapiens]" 95.08 562 100.00 100.00 2.27e-36 GB AAH29110 "Dido1 protein, partial [Mus musculus]" 95.08 436 100.00 100.00 4.08e-36 GB AAH96662 "Dido1 protein [Mus musculus]" 95.08 614 100.00 100.00 6.32e-37 REF NP_001124926 "death-inducer obliterator 1 [Pongo abelii]" 95.08 562 100.00 100.00 4.00e-36 REF NP_001180298 "death-inducer obliterator 1 isoform c [Homo sapiens]" 95.08 2240 100.00 100.00 3.00e-38 REF NP_001180299 "death-inducer obliterator 1 isoform b [Homo sapiens]" 95.08 1189 100.00 100.00 2.28e-38 REF NP_001278361 "death-inducer obliterator 1 Dido1 [Mus musculus]" 95.08 614 100.00 100.00 6.32e-37 REF NP_001278362 "death-inducer obliterator 1 Dido2 [Mus musculus]" 95.08 1183 100.00 100.00 1.84e-38 SP Q8C9B9 "RecName: Full=Death-inducer obliterator 1; Short=DIO-1; AltName: Full=Death-associated transcription factor 1; Short=DATF-1 [Mu" 95.08 2256 100.00 100.00 3.01e-38 SP Q9BTC0 "RecName: Full=Death-inducer obliterator 1; Short=DIO-1; Short=hDido1; AltName: Full=Death-associated transcription factor 1; Sh" 95.08 2240 100.00 100.00 3.00e-38 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Dido_PHD 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 $Dido_PHD 'recombinant technology' . Escherichia coli . pET28 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 $Dido_PHD 0.1 mM '[U-99% 13C; U-99% 15N]' $H3K4me3 0.4 mM 'natural abundance' 'potassium phosphate' 10 uM 'natural abundance' TCEP 100 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' DSS 10 uM 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 10 . 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 aliphatic' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '2D 1H-13C HSQC 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 entity_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 HA2 H 3.90 0.01 2 2 1 1 GLY HA3 H 3.90 0.01 2 3 1 1 GLY CA C 43.5 0.1 1 4 2 2 SER HA H 4.47 0.01 1 5 2 2 SER HB2 H 3.84 0.01 2 6 2 2 SER HB3 H 3.88 0.01 2 7 2 2 SER C C 174.5 0.1 1 8 2 2 SER CA C 58.6 0.1 1 9 2 2 SER CB C 63.9 0.1 1 10 3 3 MET H H 8.56 0.01 1 11 3 3 MET HA H 4.52 0.01 1 12 3 3 MET HB2 H 1.96 0.01 2 13 3 3 MET HB3 H 2.08 0.01 2 14 3 3 MET HG2 H 1.89 0.01 2 15 3 3 MET HG3 H 1.94 0.01 2 16 3 3 MET HE H 2.07 0.01 1 17 3 3 MET C C 175.6 0.1 1 18 3 3 MET CA C 55.1 0.1 1 19 3 3 MET CB C 32.5 0.1 1 20 3 3 MET CG C 32.1 0.1 1 21 3 3 MET CE C 16.9 0.1 1 22 3 3 MET N N 122.1 0.1 1 23 4 4 ASP H H 8.34 0.01 1 24 4 4 ASP HB2 H 2.62 0.01 2 25 4 4 ASP HB3 H 2.80 0.01 2 26 4 4 ASP C C 175.5 0.1 1 27 4 4 ASP CA C 51.9 0.1 1 28 4 4 ASP CB C 41.7 0.1 1 29 4 4 ASP N N 123.9 0.1 1 30 5 5 PRO HA H 4.46 0.01 1 31 5 5 PRO HB2 H 1.97 0.01 2 32 5 5 PRO HB3 H 2.35 0.01 2 33 5 5 PRO HG2 H 1.98 0.01 2 34 5 5 PRO HG3 H 2.06 0.01 2 35 5 5 PRO HD2 H 3.94 0.01 2 36 5 5 PRO HD3 H 3.94 0.01 2 37 5 5 PRO C C 177.2 0.1 1 38 5 5 PRO CA C 64.3 0.1 1 39 5 5 PRO CB C 32.1 0.1 1 40 5 5 PRO CG C 27.0 0.1 1 41 5 5 PRO CD C 51.1 0.1 1 42 6 6 ASN H H 8.56 0.01 1 43 6 6 ASN HB2 H 2.69 0.01 2 44 6 6 ASN HB3 H 2.84 0.01 2 45 6 6 ASN HD21 H 6.96 0.01 2 46 6 6 ASN HD22 H 7.78 0.01 2 47 6 6 ASN C C 174.5 0.1 1 48 6 6 ASN CA C 52.7 0.1 1 49 6 6 ASN CB C 38.9 0.1 1 50 6 6 ASN CG C 177.5 0.1 1 51 6 6 ASN N N 117.3 0.1 1 52 6 6 ASN ND2 N 114.2 0.1 1 53 7 7 ALA H H 7.35 0.01 1 54 7 7 ALA HA H 3.92 0.01 1 55 7 7 ALA HB H 1.19 0.01 1 56 7 7 ALA C C 175.3 0.1 1 57 7 7 ALA CA C 52.7 0.1 1 58 7 7 ALA CB C 19.0 0.1 1 59 7 7 ALA N N 123.3 0.1 1 60 8 8 LEU H H 7.71 0.01 1 61 8 8 LEU HA H 3.88 0.01 1 62 8 8 LEU HB2 H 0.61 0.01 2 63 8 8 LEU HB3 H 1.51 0.01 2 64 8 8 LEU HG H 1.57 0.01 1 65 8 8 LEU HD1 H 0.60 0.01 2 66 8 8 LEU HD2 H 0.81 0.01 2 67 8 8 LEU C C 175.7 0.1 1 68 8 8 LEU CA C 53.3 0.1 1 69 8 8 LEU CB C 43.0 0.1 1 70 8 8 LEU CG C 26.2 0.1 1 71 8 8 LEU CD1 C 21.3 0.1 1 72 8 8 LEU CD2 C 24.9 0.1 1 73 8 8 LEU N N 117.6 0.1 1 74 9 9 TYR H H 7.59 0.01 1 75 9 9 TYR HB2 H 1.95 0.01 2 76 9 9 TYR HB3 H 3.13 0.01 2 77 9 9 TYR HD1 H 7.20 0.01 3 78 9 9 TYR HD2 H 7.20 0.01 3 79 9 9 TYR HE1 H 6.92 0.01 3 80 9 9 TYR HE2 H 6.92 0.01 3 81 9 9 TYR C C 175.4 0.1 1 82 9 9 TYR CA C 57.2 0.1 1 83 9 9 TYR CB C 44.8 0.1 1 84 9 9 TYR CD1 C 134.0 0.1 3 85 9 9 TYR CD2 C 134.0 0.1 3 86 9 9 TYR CE1 C 117.5 0.1 3 87 9 9 TYR CE2 C 117.5 0.1 3 88 9 9 TYR N N 117.4 0.1 1 89 10 10 CYS H H 7.51 0.01 1 90 10 10 CYS HA H 3.82 0.01 1 91 10 10 CYS HB2 H 2.42 0.01 2 92 10 10 CYS C C 176.4 0.1 1 93 10 10 CYS CA C 59.1 0.1 1 94 10 10 CYS CB C 29.4 0.1 1 95 10 10 CYS N N 115.2 0.1 1 96 11 11 ILE H H 10.10 0.01 1 97 11 11 ILE HA H 4.46 0.01 1 98 11 11 ILE HB H 2.21 0.01 1 99 11 11 ILE HG12 H 1.54 0.01 2 100 11 11 ILE HG13 H 1.81 0.01 2 101 11 11 ILE HG2 H 1.28 0.01 1 102 11 11 ILE HD1 H 1.05 0.01 1 103 11 11 ILE C C 177.7 0.1 1 104 11 11 ILE CA C 64.1 0.1 1 105 11 11 ILE CB C 38.9 0.1 1 106 11 11 ILE CG1 C 28.1 0.1 1 107 11 11 ILE CG2 C 19.1 0.1 1 108 11 11 ILE CD1 C 14.0 0.1 1 109 11 11 ILE N N 124.4 0.1 1 110 12 12 CYS H H 7.57 0.01 1 111 12 12 CYS HB2 H 3.21 0.01 2 112 12 12 CYS HB3 H 3.30 0.01 2 113 12 12 CYS C C 175.7 0.1 1 114 12 12 CYS CA C 58.3 0.1 1 115 12 12 CYS CB C 31.0 0.1 1 116 12 12 CYS N N 118.6 0.1 1 117 13 13 ARG H H 7.73 0.01 1 118 13 13 ARG HA H 3.66 0.01 1 119 13 13 ARG HB2 H 0.97 0.01 2 120 13 13 ARG HB3 H 2.35 0.01 2 121 13 13 ARG HG2 H 1.55 0.01 2 122 13 13 ARG HG3 H 1.77 0.01 2 123 13 13 ARG HD2 H 3.14 0.01 2 124 13 13 ARG HD3 H 3.18 0.01 2 125 13 13 ARG HE H 6.94 0.01 1 126 13 13 ARG C C 173.9 0.1 1 127 13 13 ARG CA C 54.9 0.1 1 128 13 13 ARG CB C 24.6 0.1 1 129 13 13 ARG CG C 24.2 0.1 1 130 13 13 ARG CD C 41.8 0.1 1 131 13 13 ARG CZ C 159.8 0.1 1 132 13 13 ARG N N 119.2 0.1 1 133 13 13 ARG NE N 82.2 0.1 1 134 14 14 GLN H H 7.90 0.01 1 135 14 14 GLN HA H 5.07 0.01 1 136 14 14 GLN HB2 H 2.18 0.01 2 137 14 14 GLN HB3 H 2.28 0.01 2 138 14 14 GLN HG2 H 2.48 0.01 2 139 14 14 GLN HE21 H 6.87 0.01 2 140 14 14 GLN HE22 H 7.31 0.01 2 141 14 14 GLN C C 174.7 0.1 1 142 14 14 GLN CA C 53.4 0.1 1 143 14 14 GLN CB C 31.0 0.1 1 144 14 14 GLN CG C 33.6 0.1 1 145 14 14 GLN CD C 180.8 0.1 1 146 14 14 GLN N N 117.0 0.1 1 147 14 14 GLN NE2 N 112.6 0.1 1 148 15 15 PRO HA H 5.37 0.01 1 149 15 15 PRO HB2 H 1.96 0.01 2 150 15 15 PRO HB3 H 2.59 0.01 2 151 15 15 PRO HG2 H 1.85 0.01 2 152 15 15 PRO HG3 H 2.00 0.01 2 153 15 15 PRO HD2 H 3.58 0.01 2 154 15 15 PRO HD3 H 3.70 0.01 2 155 15 15 PRO C C 177.6 0.1 1 156 15 15 PRO CA C 61.7 0.1 1 157 15 15 PRO CB C 33.3 0.1 1 158 15 15 PRO CG C 27.7 0.1 1 159 15 15 PRO CD C 51.3 0.1 1 160 16 16 HIS H H 9.55 0.01 1 161 16 16 HIS HB2 H 2.90 0.01 2 162 16 16 HIS HB3 H 3.21 0.01 2 163 16 16 HIS HD2 H 7.18 0.01 1 164 16 16 HIS HE1 H 7.70 0.01 1 165 16 16 HIS C C 175.6 0.1 1 166 16 16 HIS CA C 58.9 0.1 1 167 16 16 HIS CB C 33.0 0.1 1 168 16 16 HIS CD2 C 119.8 0.1 1 169 16 16 HIS CE1 C 138.5 0.1 1 170 16 16 HIS N N 122.9 0.1 1 171 17 17 ASN H H 8.90 0.01 1 172 17 17 ASN HA H 4.18 0.01 1 173 17 17 ASN HB2 H 2.40 0.01 2 174 17 17 ASN HB3 H 3.07 0.01 2 175 17 17 ASN HD21 H 6.93 0.01 2 176 17 17 ASN HD22 H 7.28 0.01 2 177 17 17 ASN C C 174.0 0.1 1 178 17 17 ASN CA C 53.7 0.1 1 179 17 17 ASN CB C 37.3 0.1 1 180 17 17 ASN CG C 177.7 0.1 1 181 17 17 ASN N N 114.0 0.1 1 182 17 17 ASN ND2 N 110.9 0.1 1 183 18 18 ASN H H 7.07 0.01 1 184 18 18 ASN HA H 3.98 0.01 1 185 18 18 ASN HB2 H 2.67 0.01 2 186 18 18 ASN HB3 H 3.01 0.01 2 187 18 18 ASN HD21 H 6.95 0.01 2 188 18 18 ASN HD22 H 7.53 0.01 2 189 18 18 ASN C C 173.7 0.1 1 190 18 18 ASN CA C 55.0 0.1 1 191 18 18 ASN CB C 37.3 0.1 1 192 18 18 ASN CG C 178.5 0.1 1 193 18 18 ASN N N 108.2 0.1 1 194 18 18 ASN ND2 N 113.3 0.1 1 195 19 19 ARG H H 7.17 0.01 1 196 19 19 ARG HA H 4.42 0.01 1 197 19 19 ARG HB2 H 1.91 0.01 2 198 19 19 ARG HB3 H 2.32 0.01 2 199 19 19 ARG HG2 H 1.74 0.01 2 200 19 19 ARG HG3 H 1.93 0.01 2 201 19 19 ARG HD2 H 2.88 0.01 2 202 19 19 ARG HD3 H 3.30 0.01 2 203 19 19 ARG HE H 7.34 0.01 1 204 19 19 ARG C C 176.2 0.1 1 205 19 19 ARG CA C 55.6 0.1 1 206 19 19 ARG CB C 33.8 0.1 1 207 19 19 ARG CG C 26.2 0.1 1 208 19 19 ARG CD C 44.7 0.1 1 209 19 19 ARG CZ C 159.6 0.1 1 210 19 19 ARG N N 118.8 0.1 1 211 19 19 ARG NE N 81.9 0.1 1 212 20 20 PHE H H 8.82 0.01 1 213 20 20 PHE HB2 H 2.96 0.01 2 214 20 20 PHE HB3 H 3.60 0.01 2 215 20 20 PHE HD1 H 7.42 0.01 3 216 20 20 PHE HD2 H 7.42 0.01 3 217 20 20 PHE HE1 H 7.09 0.01 3 218 20 20 PHE HE2 H 7.09 0.01 3 219 20 20 PHE HZ H 6.83 0.01 1 220 20 20 PHE C C 177.4 0.1 1 221 20 20 PHE CA C 58.1 0.1 1 222 20 20 PHE CB C 38.7 0.1 1 223 20 20 PHE CD1 C 132.6 0.1 3 224 20 20 PHE CD2 C 132.6 0.1 3 225 20 20 PHE CE1 C 130.7 0.1 3 226 20 20 PHE CE2 C 130.7 0.1 3 227 20 20 PHE CZ C 128.6 0.1 1 228 20 20 PHE N N 120.2 0.1 1 229 21 21 MET H H 8.12 0.01 1 230 21 21 MET HA H 5.10 0.01 1 231 21 21 MET HB2 H 1.76 0.01 2 232 21 21 MET HB3 H 1.90 0.01 2 233 21 21 MET HG2 H 2.50 0.01 2 234 21 21 MET HG3 H 2.58 0.01 2 235 21 21 MET HE H 0.85 0.01 1 236 21 21 MET C C 171.7 0.1 1 237 21 21 MET CA C 54.1 0.1 1 238 21 21 MET CB C 38.5 0.1 1 239 21 21 MET CG C 32.1 0.1 1 240 21 21 MET CE C 16.5 0.1 1 241 21 21 MET N N 127.1 0.1 1 242 22 22 ILE H H 9.14 0.01 1 243 22 22 ILE HA H 4.35 0.01 1 244 22 22 ILE HB H 1.06 0.01 1 245 22 22 ILE HG12 H 0.69 0.01 2 246 22 22 ILE HG13 H 1.43 0.01 2 247 22 22 ILE HG2 H 0.15 0.01 1 248 22 22 ILE HD1 H 0.45 0.01 1 249 22 22 ILE C C 171.0 0.1 1 250 22 22 ILE CA C 59.1 0.1 1 251 22 22 ILE CB C 43.8 0.1 1 252 22 22 ILE CG1 C 27.6 0.1 1 253 22 22 ILE CG2 C 13.1 0.1 1 254 22 22 ILE CD1 C 16.1 0.1 1 255 22 22 ILE N N 119.4 0.1 1 256 23 23 CYS H H 7.58 0.01 1 257 23 23 CYS HA H 4.21 0.01 1 258 23 23 CYS HB2 H -0.47 0.01 2 259 23 23 CYS HB3 H 1.52 0.01 2 260 23 23 CYS C C 174.5 0.1 1 261 23 23 CYS CA C 57.1 0.1 1 262 23 23 CYS CB C 26.9 0.1 1 263 23 23 CYS N N 129.0 0.1 1 264 24 24 CYS H H 8.93 0.01 1 265 24 24 CYS HB2 H 2.85 0.01 2 266 24 24 CYS HB3 H 3.76 0.01 2 267 24 24 CYS C C 176.8 0.1 1 268 24 24 CYS CA C 59.3 0.1 1 269 24 24 CYS CB C 32.9 0.1 1 270 24 24 CYS N N 131.0 0.1 1 271 25 25 ASP H H 9.61 0.01 1 272 25 25 ASP HA H 4.45 0.01 1 273 25 25 ASP HB2 H 2.28 0.01 2 274 25 25 ASP HB3 H 2.76 0.01 2 275 25 25 ASP C C 175.6 0.1 1 276 25 25 ASP CA C 57.7 0.1 1 277 25 25 ASP CB C 42.4 0.1 1 278 25 25 ASP N N 129.1 0.1 1 279 26 26 ARG H H 9.62 0.01 1 280 26 26 ARG HA H 4.62 0.01 1 281 26 26 ARG HB2 H 2.04 0.01 2 282 26 26 ARG HB3 H 2.18 0.01 2 283 26 26 ARG HD2 H 3.23 0.01 2 284 26 26 ARG HD3 H 3.14 0.01 2 285 26 26 ARG HE H 7.29 0.01 1 286 26 26 ARG C C 176.8 0.1 1 287 26 26 ARG CA C 57.8 0.1 1 288 26 26 ARG CB C 30.9 0.1 1 289 26 26 ARG CG C 27.5 0.1 1 290 26 26 ARG CD C 42.8 0.1 1 291 26 26 ARG CZ C 159.4 0.1 1 292 26 26 ARG N N 122.7 0.1 1 293 26 26 ARG NE N 84.9 0.1 1 294 27 27 CYS H H 8.67 0.01 1 295 27 27 CYS HB2 H 2.69 0.01 2 296 27 27 CYS HB3 H 3.24 0.01 2 297 27 27 CYS C C 176.2 0.1 1 298 27 27 CYS CA C 59.6 0.1 1 299 27 27 CYS CB C 32.1 0.1 1 300 27 27 CYS N N 119.3 0.1 1 301 28 28 GLU H H 7.87 0.01 1 302 28 28 GLU HA H 4.13 0.01 1 303 28 28 GLU HB2 H 2.20 0.01 2 304 28 28 GLU HB3 H 2.20 0.01 2 305 28 28 GLU HG2 H 2.04 0.01 2 306 28 28 GLU HG3 H 2.12 0.01 2 307 28 28 GLU C C 174.6 0.1 1 308 28 28 GLU CA C 58.4 0.1 1 309 28 28 GLU CB C 26.9 0.1 1 310 28 28 GLU CG C 36.8 0.1 1 311 28 28 GLU N N 117.6 0.1 1 312 29 29 GLU H H 8.22 0.01 1 313 29 29 GLU HB2 H 2.12 0.01 2 314 29 29 GLU HB3 H 2.27 0.01 2 315 29 29 GLU HG2 H 2.04 0.01 2 316 29 29 GLU HG3 H 2.04 0.01 2 317 29 29 GLU C C 174.3 0.1 1 318 29 29 GLU CA C 55.2 0.1 1 319 29 29 GLU CB C 31.2 0.1 1 320 29 29 GLU CG C 36.7 0.1 1 321 29 29 GLU N N 121.2 0.1 1 322 30 30 TRP H H 9.24 0.01 1 323 30 30 TRP HB2 H 2.46 0.01 2 324 30 30 TRP HB3 H 2.46 0.01 2 325 30 30 TRP HD1 H 7.39 0.01 1 326 30 30 TRP HE1 H 10.36 0.01 1 327 30 30 TRP HZ2 H 7.42 0.01 1 328 30 30 TRP HZ3 H 6.49 0.01 1 329 30 30 TRP HH2 H 6.76 0.01 1 330 30 30 TRP C C 175.4 0.1 1 331 30 30 TRP CA C 56.6 0.1 1 332 30 30 TRP CB C 31.3 0.1 1 333 30 30 TRP CD1 C 127.8 0.1 1 334 30 30 TRP CZ2 C 115.6 0.1 1 335 30 30 TRP CZ3 C 122.6 0.1 1 336 30 30 TRP CH2 C 124.5 0.1 1 337 30 30 TRP N N 122.7 0.1 1 338 30 30 TRP NE1 N 132.4 0.1 1 339 31 31 PHE H H 9.15 0.01 1 340 31 31 PHE HA H 4.45 0.01 1 341 31 31 PHE HB2 H 2.56 0.01 2 342 31 31 PHE HB3 H 3.25 0.01 2 343 31 31 PHE HD1 H 7.51 0.01 3 344 31 31 PHE HD2 H 7.51 0.01 3 345 31 31 PHE HE1 H 7.22 0.01 3 346 31 31 PHE HE2 H 7.22 0.01 3 347 31 31 PHE HZ H 7.62 0.01 1 348 31 31 PHE C C 177.5 0.1 1 349 31 31 PHE CA C 56.6 0.1 1 350 31 31 PHE CB C 42.3 0.1 1 351 31 31 PHE CD1 C 132.4 0.1 3 352 31 31 PHE CD2 C 132.4 0.1 3 353 31 31 PHE CE1 C 131.2 0.1 3 354 31 31 PHE CE2 C 131.2 0.1 3 355 31 31 PHE CZ C 131.3 0.1 1 356 31 31 PHE N N 117.1 0.1 1 357 32 32 HIS H H 9.95 0.01 1 358 32 32 HIS HA H 5.09 0.01 1 359 32 32 HIS HB2 H 3.56 0.01 2 360 32 32 HIS HE1 H 7.51 0.01 1 361 32 32 HIS HE2 H 11.60 0.01 1 362 32 32 HIS C C 177.7 0.1 1 363 32 32 HIS CA C 57.6 0.1 1 364 32 32 HIS CB C 29.6 0.1 1 365 32 32 HIS CE1 C 138.8 0.1 1 366 32 32 HIS N N 124.1 0.1 1 367 33 33 GLY H H 8.39 0.01 1 368 33 33 GLY HA2 H 3.68 0.01 2 369 33 33 GLY HA3 H 4.37 0.01 2 370 33 33 GLY C C 176.1 0.1 1 371 33 33 GLY CA C 48.8 0.1 1 372 33 33 GLY N N 113.7 0.1 1 373 34 34 ASP H H 8.92 0.01 1 374 34 34 ASP HA H 4.42 0.01 1 375 34 34 ASP HB2 H 2.70 0.01 2 376 34 34 ASP HB3 H 2.90 0.01 2 377 34 34 ASP C C 178.7 0.1 1 378 34 34 ASP CA C 56.5 0.1 1 379 34 34 ASP CB C 39.8 0.1 1 380 34 34 ASP N N 117.9 0.1 1 381 35 35 CYS H H 7.58 0.01 1 382 35 35 CYS HA H 4.25 0.01 1 383 35 35 CYS HB2 H 3.18 0.01 2 384 35 35 CYS HB3 H 3.41 0.01 2 385 35 35 CYS C C 177.2 0.1 1 386 35 35 CYS CA C 62.7 0.1 1 387 35 35 CYS CB C 30.6 0.1 1 388 35 35 CYS N N 119.2 0.1 1 389 36 36 VAL H H 7.28 0.01 1 390 36 36 VAL HB H 2.53 0.01 1 391 36 36 VAL HG1 H 0.88 0.01 2 392 36 36 VAL HG2 H 0.90 0.01 2 393 36 36 VAL C C 176.0 0.1 1 394 36 36 VAL CA C 60.5 0.1 1 395 36 36 VAL CB C 32.3 0.1 1 396 36 36 VAL CG1 C 17.6 0.1 1 397 36 36 VAL CG2 C 22.1 0.1 1 398 36 36 VAL N N 106.0 0.1 1 399 37 37 GLY H H 7.74 0.01 1 400 37 37 GLY HA2 H 3.93 0.01 2 401 37 37 GLY HA3 H 4.07 0.01 2 402 37 37 GLY C C 174.4 0.1 1 403 37 37 GLY CA C 47.0 0.1 1 404 37 37 GLY N N 111.3 0.1 1 405 38 38 ILE H H 8.46 0.01 1 406 38 38 ILE HA H 4.15 0.01 1 407 38 38 ILE HB H 1.73 0.01 1 408 38 38 ILE HG12 H 1.25 0.01 2 409 38 38 ILE HG13 H 1.25 0.01 2 410 38 38 ILE HG2 H 0.82 0.01 1 411 38 38 ILE HD1 H 0.77 0.01 1 412 38 38 ILE C C 174.4 0.1 1 413 38 38 ILE CA C 58.5 0.1 1 414 38 38 ILE CB C 39.1 0.1 1 415 38 38 ILE CG1 C 26.9 0.1 1 416 38 38 ILE CG2 C 16.4 0.1 1 417 38 38 ILE CD1 C 11.6 0.1 1 418 38 38 ILE N N 121.1 0.1 1 419 39 39 SER H H 8.24 0.01 1 420 39 39 SER HA H 4.42 0.01 1 421 39 39 SER HB2 H 3.99 0.01 2 422 39 39 SER HB3 H 4.27 0.01 2 423 39 39 SER C C 174.3 0.1 1 424 39 39 SER CA C 56.7 0.1 1 425 39 39 SER CB C 65.1 0.1 1 426 39 39 SER N N 122.8 0.1 1 427 40 40 GLU H H 8.79 0.01 1 428 40 40 GLU HA H 2.17 0.01 1 429 40 40 GLU HB2 H 1.55 0.01 2 430 40 40 GLU HB3 H 1.63 0.01 2 431 40 40 GLU HG2 H 1.87 0.01 2 432 40 40 GLU HG3 H 1.87 0.01 2 433 40 40 GLU C C 178.2 0.1 1 434 40 40 GLU CA C 59.3 0.1 1 435 40 40 GLU CB C 28.6 0.1 1 436 40 40 GLU CG C 36.4 0.1 1 437 40 40 GLU N N 122.7 0.1 1 438 41 41 ALA H H 8.15 0.01 1 439 41 41 ALA HA H 3.89 0.01 1 440 41 41 ALA HB H 1.31 0.01 1 441 41 41 ALA C C 180.6 0.1 1 442 41 41 ALA CA C 55.2 0.1 1 443 41 41 ALA CB C 18.1 0.1 1 444 41 41 ALA N N 119.6 0.1 1 445 42 42 ARG H H 7.86 0.01 1 446 42 42 ARG HA H 4.07 0.01 1 447 42 42 ARG HB2 H 1.85 0.01 2 448 42 42 ARG HB3 H 2.02 0.01 2 449 42 42 ARG HG2 H 1.59 0.01 2 450 42 42 ARG HG3 H 1.71 0.01 2 451 42 42 ARG HD2 H 3.23 0.01 2 452 42 42 ARG HD3 H 3.32 0.01 2 453 42 42 ARG C C 178.9 0.1 1 454 42 42 ARG CA C 58.5 0.1 1 455 42 42 ARG CB C 29.2 0.1 1 456 42 42 ARG CG C 27.5 0.1 1 457 42 42 ARG CD C 43.2 0.1 1 458 42 42 ARG N N 120.3 0.1 1 459 43 43 GLY H H 8.85 0.01 1 460 43 43 GLY HA2 H 3.58 0.01 2 461 43 43 GLY HA3 H 3.69 0.01 2 462 43 43 GLY C C 174.6 0.1 1 463 43 43 GLY CA C 47.8 0.1 1 464 43 43 GLY N N 107.8 0.1 1 465 44 44 ARG H H 8.41 0.01 1 466 44 44 ARG HA H 4.14 0.01 1 467 44 44 ARG HB2 H 1.84 0.01 2 468 44 44 ARG HB3 H 1.87 0.01 2 469 44 44 ARG HG2 H 1.64 0.01 2 470 44 44 ARG HG3 H 1.64 0.01 2 471 44 44 ARG HD2 H 3.15 0.01 2 472 44 44 ARG HD3 H 3.19 0.01 2 473 44 44 ARG C C 179.2 0.1 1 474 44 44 ARG CA C 59.4 0.1 1 475 44 44 ARG CB C 30.0 0.1 1 476 44 44 ARG CG C 27.6 0.1 1 477 44 44 ARG CD C 43.5 0.1 1 478 44 44 ARG N N 119.4 0.1 1 479 45 45 LEU H H 7.44 0.01 1 480 45 45 LEU HA H 4.12 0.01 1 481 45 45 LEU HB2 H 1.79 0.01 2 482 45 45 LEU HB3 H 1.86 0.01 2 483 45 45 LEU HG H 1.71 0.01 1 484 45 45 LEU HD1 H 0.89 0.01 2 485 45 45 LEU HD2 H 0.93 0.01 2 486 45 45 LEU C C 178.5 0.1 1 487 45 45 LEU CA C 58.2 0.1 1 488 45 45 LEU CB C 41.8 0.1 1 489 45 45 LEU CG C 26.9 0.1 1 490 45 45 LEU CD1 C 24.4 0.1 1 491 45 45 LEU CD2 C 24.7 0.1 1 492 45 45 LEU N N 122.0 0.1 1 493 46 46 LEU H H 8.15 0.01 1 494 46 46 LEU HA H 4.13 0.01 1 495 46 46 LEU HB2 H 1.40 0.01 2 496 46 46 LEU HB3 H 1.93 0.01 2 497 46 46 LEU HG H 1.90 0.01 1 498 46 46 LEU HD1 H 0.87 0.01 2 499 46 46 LEU HD2 H 0.87 0.01 2 500 46 46 LEU C C 179.9 0.1 1 501 46 46 LEU CA C 58.1 0.1 1 502 46 46 LEU CB C 41.8 0.1 1 503 46 46 LEU CG C 26.9 0.1 1 504 46 46 LEU CD1 C 23.0 0.1 1 505 46 46 LEU CD2 C 26.3 0.1 1 506 46 46 LEU N N 119.1 0.1 1 507 47 47 GLU H H 8.04 0.01 1 508 47 47 GLU HA H 4.13 0.01 1 509 47 47 GLU HB2 H 2.19 0.01 2 510 47 47 GLU HB3 H 2.23 0.01 2 511 47 47 GLU HG2 H 2.23 0.01 2 512 47 47 GLU HG3 H 2.56 0.01 2 513 47 47 GLU C C 179.7 0.1 1 514 47 47 GLU CA C 59.2 0.1 1 515 47 47 GLU CB C 30.4 0.1 1 516 47 47 GLU CG C 36.1 0.1 1 517 47 47 GLU N N 118.7 0.1 1 518 48 48 ARG H H 8.35 0.01 1 519 48 48 ARG HB2 H 1.95 0.01 2 520 48 48 ARG HB3 H 2.02 0.01 2 521 48 48 ARG HG2 H 1.75 0.01 2 522 48 48 ARG HG3 H 1.80 0.01 2 523 48 48 ARG HD2 H 3.21 0.01 2 524 48 48 ARG HD3 H 3.21 0.01 2 525 48 48 ARG C C 178.1 0.1 1 526 48 48 ARG CA C 58.7 0.1 1 527 48 48 ARG CB C 30.4 0.1 1 528 48 48 ARG CG C 27.1 0.1 1 529 48 48 ARG CD C 43.6 0.1 1 530 48 48 ARG N N 120.6 0.1 1 531 49 49 ASN H H 8.45 0.01 1 532 49 49 ASN HB2 H 2.98 0.01 2 533 49 49 ASN HB3 H 2.98 0.01 2 534 49 49 ASN HD21 H 6.66 0.01 2 535 49 49 ASN HD22 H 7.54 0.01 2 536 49 49 ASN C C 176.4 0.1 1 537 49 49 ASN CA C 53.1 0.1 1 538 49 49 ASN CB C 38.5 0.1 1 539 49 49 ASN CG C 176.3 0.1 1 540 49 49 ASN N N 115.4 0.1 1 541 49 49 ASN ND2 N 109.7 0.1 1 542 50 50 GLY H H 7.84 0.01 1 543 50 50 GLY HA2 H 3.98 0.01 2 544 50 50 GLY HA3 H 4.06 0.01 2 545 50 50 GLY C C 174.9 0.1 1 546 50 50 GLY CA C 46.6 0.1 1 547 50 50 GLY N N 109.8 0.1 1 548 51 51 GLU H H 8.07 0.01 1 549 51 51 GLU HA H 4.34 0.01 1 550 51 51 GLU HB2 H 1.96 0.01 2 551 51 51 GLU HB3 H 2.08 0.01 2 552 51 51 GLU HG2 H 2.20 0.01 2 553 51 51 GLU HG3 H 2.26 0.01 2 554 51 51 GLU C C 176.1 0.1 1 555 51 51 GLU CA C 55.7 0.1 1 556 51 51 GLU CB C 32.2 0.1 1 557 51 51 GLU CG C 36.9 0.1 1 558 51 51 GLU N N 120.1 0.1 1 559 52 52 ASP H H 8.60 0.01 1 560 52 52 ASP HB2 H 2.41 0.01 2 561 52 52 ASP HB3 H 2.49 0.01 2 562 52 52 ASP C C 176.3 0.1 1 563 52 52 ASP CA C 54.3 0.1 1 564 52 52 ASP CB C 41.3 0.1 1 565 52 52 ASP N N 123.5 0.1 1 566 53 53 TYR H H 9.65 0.01 1 567 53 53 TYR HB2 H 2.63 0.01 2 568 53 53 TYR HB3 H 3.03 0.01 2 569 53 53 TYR HD1 H 6.80 0.01 3 570 53 53 TYR HD2 H 6.80 0.01 3 571 53 53 TYR C C 172.3 0.1 1 572 53 53 TYR CA C 58.3 0.1 1 573 53 53 TYR CB C 39.9 0.1 1 574 53 53 TYR CD1 C 132.7 0.1 3 575 53 53 TYR CD2 C 132.7 0.1 3 576 53 53 TYR N N 121.5 0.1 1 577 54 54 ILE H H 6.88 0.01 1 578 54 54 ILE HB H 1.49 0.01 1 579 54 54 ILE HG12 H 1.01 0.01 2 580 54 54 ILE HG13 H 1.34 0.01 2 581 54 54 ILE HG2 H 0.65 0.01 1 582 54 54 ILE HD1 H 0.70 0.01 1 583 54 54 ILE C C 174.9 0.1 1 584 54 54 ILE CA C 58.3 0.1 1 585 54 54 ILE CB C 37.9 0.1 1 586 54 54 ILE CG1 C 26.9 0.1 1 587 54 54 ILE CG2 C 18.9 0.1 1 588 54 54 ILE CD1 C 12.1 0.1 1 589 54 54 ILE N N 127.6 0.1 1 590 55 55 CYS H H 9.03 0.01 1 591 55 55 CYS HA H 4.32 0.01 1 592 55 55 CYS HB2 H 2.07 0.01 2 593 55 55 CYS HB3 H 2.17 0.01 2 594 55 55 CYS C C 174.9 0.1 1 595 55 55 CYS CA C 58.0 0.1 1 596 55 55 CYS CB C 30.3 0.1 1 597 55 55 CYS N N 131.6 0.1 1 598 56 56 PRO HA H 4.18 0.01 1 599 56 56 PRO HB2 H 1.75 0.01 2 600 56 56 PRO HB3 H 2.42 0.01 2 601 56 56 PRO HG2 H 1.95 0.01 2 602 56 56 PRO HG3 H 1.95 0.01 2 603 56 56 PRO HD2 H 2.98 0.01 2 604 56 56 PRO HD3 H 3.77 0.01 2 605 56 56 PRO C C 178.8 0.1 1 606 56 56 PRO CA C 65.3 0.1 1 607 56 56 PRO CB C 32.3 0.1 1 608 56 56 PRO CG C 28.0 0.1 1 609 56 56 PRO CD C 50.1 0.1 1 610 57 57 ASN H H 8.30 0.01 1 611 57 57 ASN HA H 4.56 0.01 1 612 57 57 ASN HB2 H 2.84 0.01 2 613 57 57 ASN HB3 H 3.06 0.01 2 614 57 57 ASN HD21 H 6.87 0.01 2 615 57 57 ASN HD22 H 8.08 0.01 2 616 57 57 ASN C C 177.2 0.1 1 617 57 57 ASN CA C 55.4 0.1 1 618 57 57 ASN CB C 38.7 0.1 1 619 57 57 ASN CG C 176.6 0.1 1 620 57 57 ASN N N 116.3 0.1 1 621 57 57 ASN ND2 N 113.1 0.1 1 622 58 58 CYS H H 8.33 0.01 1 623 58 58 CYS HA H 4.01 0.01 1 624 58 58 CYS HB2 H 2.75 0.01 2 625 58 58 CYS HB3 H 2.82 0.01 2 626 58 58 CYS C C 176.5 0.1 1 627 58 58 CYS CA C 62.7 0.1 1 628 58 58 CYS CB C 30.5 0.1 1 629 58 58 CYS N N 122.5 0.1 1 630 59 59 THR H H 7.60 0.01 1 631 59 59 THR HA H 3.84 0.01 1 632 59 59 THR HB H 4.05 0.01 1 633 59 59 THR HG2 H 1.09 0.01 1 634 59 59 THR C C 174.1 0.1 1 635 59 59 THR CA C 64.6 0.1 1 636 59 59 THR CB C 69.5 0.1 1 637 59 59 THR CG2 C 21.1 0.1 1 638 59 59 THR N N 115.7 0.1 1 639 60 60 ILE H H 7.45 0.01 1 640 60 60 ILE HA H 4.21 0.01 1 641 60 60 ILE HB H 1.95 0.01 1 642 60 60 ILE HG12 H 1.17 0.01 2 643 60 60 ILE HG13 H 1.40 0.01 2 644 60 60 ILE HG2 H 0.90 0.01 1 645 60 60 ILE HD1 H 0.86 0.01 1 646 60 60 ILE C C 175.2 0.1 1 647 60 60 ILE CA C 61.2 0.1 1 648 60 60 ILE CB C 38.4 0.1 1 649 60 60 ILE CG1 C 26.8 0.1 1 650 60 60 ILE CG2 C 17.7 0.1 1 651 60 60 ILE CD1 C 13.3 0.1 1 652 60 60 ILE N N 120.6 0.1 1 653 61 61 LEU H H 7.55 0.01 1 654 61 61 LEU HA H 4.14 0.01 1 655 61 61 LEU HB2 H 1.52 0.01 2 656 61 61 LEU HB3 H 1.60 0.01 2 657 61 61 LEU HG H 1.63 0.01 1 658 61 61 LEU HD1 H 0.83 0.01 2 659 61 61 LEU HD2 H 0.89 0.01 2 660 61 61 LEU CA C 56.8 0.1 1 661 61 61 LEU CB C 43.2 0.1 1 662 61 61 LEU CG C 27.0 0.1 1 663 61 61 LEU CD1 C 23.3 0.1 1 664 61 61 LEU CD2 C 25.5 0.1 1 665 61 61 LEU N N 131.2 0.1 1 stop_ save_