data_18088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Post-translational S-nitrosylation is an endogenous factor fine-tuning human S100A1 protein properties ; _BMRB_accession_number 18088 _BMRB_flat_file_name bmr18088.str _Entry_type original _Submission_date 2011-11-17 _Accession_date 2011-11-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Lenarcic Zivkovic' Martina . . 2 Zareba-Koziol Monika . . 3 Zhukova Lilia . . 4 Poznanski Jarek . . 5 Zhukov Igor . . 6 Wyslouch-Cieszynska Aleksandra . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 542 "13C chemical shifts" 321 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 update BMRB 'update entry citation' 2012-09-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18089 'S100A1 protein without Post-translational S-nitrosylation' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Post-translational S-nitrosylation is an endogenous factor fine tuning the properties of human S100A1 protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22989881 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Lenari ivkovic' Martina . . 2 Zarba-Kozio Monika . . 3 Zhukova Liliya . . 4 Poznaski Jarosaw . . 5 Zhukov Igor . . 6 Wysouch-Cieszyska Aleksandra . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 40457 _Page_last 40470 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Post-translational S-nitrosylation' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A1 with post-translational S-nitrosylation, strand 1' $S100A1_pt 'S100A1 with post-translational S-nitrosylation, strand 2' $S100A1_pt 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_S100A1_pt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'S100A1 with post-translational S-nitrosylation, strand 1' _Molecular_mass 10454.682 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVAXNNFFWENS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 LEU 5 GLU 6 THR 7 ALA 8 MET 9 GLU 10 THR 11 LEU 12 ILE 13 ASN 14 VAL 15 PHE 16 HIS 17 ALA 18 HIS 19 SER 20 GLY 21 LYS 22 GLU 23 GLY 24 ASP 25 LYS 26 TYR 27 LYS 28 LEU 29 SER 30 LYS 31 LYS 32 GLU 33 LEU 34 LYS 35 GLU 36 LEU 37 LEU 38 GLN 39 THR 40 GLU 41 LEU 42 SER 43 GLY 44 PHE 45 LEU 46 ASP 47 ALA 48 GLN 49 LYS 50 ASP 51 VAL 52 ASP 53 ALA 54 VAL 55 ASP 56 LYS 57 VAL 58 MET 59 LYS 60 GLU 61 LEU 62 ASP 63 GLU 64 ASN 65 GLY 66 ASP 67 GLY 68 GLU 69 VAL 70 ASP 71 PHE 72 GLN 73 GLU 74 TYR 75 VAL 76 VAL 77 LEU 78 VAL 79 ALA 80 ALA 81 LEU 82 THR 83 VAL 84 ALA 85 SNC 86 ASN 87 ASN 88 PHE 89 PHE 90 TRP 91 GLU 92 ASN 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16360 S100A1(aa)_monomer 100.00 94 98.92 98.92 3.74e-57 BMRB 17857 S100A1E32Q_calcium_binding_protein 100.00 93 97.85 98.92 8.78e-57 BMRB 18087 S100A1C85M 100.00 93 98.92 98.92 3.96e-57 BMRB 18089 "S100A1 without Post-translational S-nitrosylation, stand 1" 100.00 93 98.92 98.92 3.88e-57 BMRB 18101 S100A1 100.00 94 98.92 98.92 3.74e-57 BMRB 18230 S100A1_monomer_1 100.00 93 98.92 98.92 3.88e-57 BMRB 18231 S100A1_Ca2+ 100.00 93 98.92 98.92 3.88e-57 BMRB 18545 S100A1C85M 100.00 93 98.92 98.92 3.96e-57 PDB 2L0P "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" 100.00 94 98.92 98.92 3.74e-57 PDB 2LHL "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" 100.00 93 97.85 98.92 8.78e-57 PDB 2LLS "Solution Structure Of Human Apo-S100a1 C85m" 100.00 93 98.92 98.92 3.96e-57 PDB 2LLT "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 100.00 100.00 4.93e-57 PDB 2LLU "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 98.92 98.92 3.88e-57 PDB 2LP2 "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" 100.00 93 98.92 98.92 3.88e-57 PDB 2LP3 "Solution Structure Of S100a1 Ca2+" 100.00 93 98.92 98.92 3.88e-57 PDB 2LUX "Calcium Saturated Form Of Human C85m S100a1 Mutant" 100.00 93 98.92 98.92 3.96e-57 PDB 2M3W "Protein Structure Determination From A Set Of 4d Noesy" 100.00 93 97.85 98.92 8.78e-57 DBJ BAE90380 "unnamed protein product [Macaca fascicularis]" 100.00 94 98.92 98.92 3.74e-57 DBJ BAG35086 "unnamed protein product [Homo sapiens]" 100.00 94 98.92 98.92 3.74e-57 DBJ BAG70130 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 3.74e-57 DBJ BAG70260 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 3.74e-57 EMBL CAA41107 "S100 alpha protein [Homo sapiens]" 100.00 94 98.92 98.92 3.74e-57 EMBL CAH90674 "hypothetical protein [Pongo abelii]" 100.00 94 98.92 98.92 3.74e-57 GB AAH14392 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 3.74e-57 GB AAI41992 "S100A1 protein [Bos taurus]" 100.00 94 97.85 97.85 1.45e-56 GB AAI48020 "S100A1 protein [Bos taurus]" 100.00 94 97.85 97.85 1.45e-56 GB AAP35584 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 3.74e-57 GB AAP36328 "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" 100.00 95 98.92 98.92 3.73e-57 PRF 2003367A "S-100 protein:SUBUNIT=alpha" 100.00 94 98.92 98.92 3.74e-57 REF NP_001092512 "protein S100-A1 [Bos taurus]" 100.00 94 97.85 97.85 1.45e-56 REF NP_001127319 "protein S100-A1 [Pongo abelii]" 100.00 94 98.92 98.92 3.74e-57 REF NP_001270255 "uncharacterized protein LOC101926181 [Macaca fascicularis]" 100.00 94 98.92 98.92 3.74e-57 REF NP_006262 "protein S100-A1 [Homo sapiens]" 100.00 94 98.92 98.92 3.74e-57 REF XP_001111015 "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" 100.00 94 98.92 98.92 3.74e-57 SP P02639 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 97.85 97.85 1.45e-56 SP P23297 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.92 98.92 3.74e-57 SP Q5RC36 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.92 98.92 3.74e-57 TPG DAA31796 "TPA: S100 calcium binding protein A1 [Bos taurus]" 100.00 94 97.85 97.85 1.45e-56 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SNC _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common S-NITROSO-CYSTEINE _BMRB_code . _PDB_code SNC _Standard_residue_derivative . _Molecular_mass 150.156 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Nov 23 20:36:58 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? ND ND N . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SG ND ? ? DOUB ND OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A1_pt 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 $S100A1_pt 'recombinant technology' . Escherichia coli . pET-30a 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 $S100A1_pt 0.8 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.2 . 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' 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 'S100A1 with post-translational S-nitrosylation, strand 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 3.96 0.02 . 2 1 1 GLY HA3 H 3.96 0.02 . 3 1 1 GLY CA C 43.17 0.20 . 4 2 2 SER H H 9.27 0.02 . 5 2 2 SER HA H 4.69 0.02 . 6 2 2 SER HB2 H 4.09 0.02 . 7 2 2 SER HB3 H 4.62 0.02 . 8 2 2 SER CA C 57.27 0.20 . 9 2 2 SER CB C 65.14 0.20 . 10 2 2 SER N N 118.72 0.20 . 11 3 3 GLU H H 9.26 0.02 . 12 3 3 GLU HA H 4.12 0.02 . 13 3 3 GLU HB2 H 2.05 0.02 . 14 3 3 GLU HB3 H 2.05 0.02 . 15 3 3 GLU HG2 H 2.46 0.02 . 16 3 3 GLU HG3 H 2.35 0.02 . 17 3 3 GLU CA C 60.49 0.20 . 18 3 3 GLU CB C 28.97 0.20 . 19 3 3 GLU CG C 37.10 0.20 . 20 3 3 GLU N N 122.92 0.20 . 21 4 4 LEU H H 8.92 0.02 . 22 4 4 LEU HA H 4.04 0.02 . 23 4 4 LEU HB2 H 1.65 0.02 . 24 4 4 LEU HB3 H 1.82 0.02 . 25 4 4 LEU HG H 1.44 0.02 . 26 4 4 LEU HD1 H 1.01 0.02 . 27 4 4 LEU HD2 H 0.81 0.02 . 28 4 4 LEU CA C 58.06 0.20 . 29 4 4 LEU CB C 42.19 0.20 . 30 4 4 LEU CG C 27.03 0.20 . 31 4 4 LEU CD1 C 23.89 0.20 . 32 4 4 LEU CD2 C 26.36 0.20 . 33 4 4 LEU N N 121.14 0.20 . 34 5 5 GLU H H 7.88 0.02 . 35 5 5 GLU HA H 3.28 0.02 . 36 5 5 GLU HB2 H 2.04 0.02 . 37 5 5 GLU HB3 H 1.65 0.02 . 38 5 5 GLU HG2 H 0.47 0.02 . 39 5 5 GLU HG3 H 2.28 0.02 . 40 5 5 GLU CA C 59.67 0.20 . 41 5 5 GLU CB C 29.15 0.20 . 42 5 5 GLU CG C 37.56 0.20 . 43 5 5 GLU N N 118.71 0.20 . 44 6 6 THR H H 8.44 0.02 . 45 6 6 THR HA H 4.02 0.02 . 46 6 6 THR HB H 4.42 0.02 . 47 6 6 THR HG2 H 1.29 0.02 . 48 6 6 THR CA C 66.58 0.20 . 49 6 6 THR CB C 68.62 0.20 . 50 6 6 THR CG2 C 21.55 0.20 . 51 6 6 THR N N 116.05 0.20 . 52 7 7 ALA H H 8.32 0.02 . 53 7 7 ALA HA H 4.28 0.02 . 54 7 7 ALA HB H 1.70 0.02 . 55 7 7 ALA CA C 55.60 0.20 . 56 7 7 ALA CB C 18.07 0.20 . 57 7 7 ALA N N 125.84 0.20 . 58 8 8 MET H H 8.15 0.02 . 59 8 8 MET HA H 4.86 0.02 . 60 8 8 MET HB2 H 2.27 0.02 . 61 8 8 MET HB3 H 2.58 0.02 . 62 8 8 MET HG2 H 2.88 0.02 . 63 8 8 MET HG3 H 2.75 0.02 . 64 8 8 MET HE H 2.04 0.02 . 65 8 8 MET CA C 56.51 0.20 . 66 8 8 MET CB C 28.93 0.20 . 67 8 8 MET CG C 30.66 0.20 . 68 8 8 MET CE C 14.54 0.20 . 69 8 8 MET N N 115.33 0.20 . 70 9 9 GLU H H 8.76 0.02 . 71 9 9 GLU HA H 4.16 0.02 . 72 9 9 GLU HB2 H 2.46 0.02 . 73 9 9 GLU HB3 H 2.19 0.02 . 74 9 9 GLU HG2 H 2.46 0.02 . 75 9 9 GLU HG3 H 2.73 0.02 . 76 9 9 GLU CA C 59.95 0.20 . 77 9 9 GLU CB C 28.82 0.20 . 78 9 9 GLU CG C 36.52 0.20 . 79 9 9 GLU N N 120.41 0.20 . 80 10 10 THR H H 8.51 0.02 . 81 10 10 THR HA H 4.13 0.02 . 82 10 10 THR HB H 4.68 0.02 . 83 10 10 THR HG2 H 1.25 0.02 . 84 10 10 THR CA C 67.18 0.20 . 85 10 10 THR CB C 67.77 0.20 . 86 10 10 THR CG2 C 22.51 0.20 . 87 10 10 THR N N 118.82 0.20 . 88 11 11 LEU H H 8.38 0.02 . 89 11 11 LEU HA H 4.08 0.02 . 90 11 11 LEU HB2 H 2.56 0.02 . 91 11 11 LEU HB3 H 1.72 0.02 . 92 11 11 LEU HG H 1.87 0.02 . 93 11 11 LEU HD1 H 0.85 0.02 . 94 11 11 LEU HD2 H 0.97 0.02 . 95 11 11 LEU CA C 60.25 0.20 . 96 11 11 LEU CB C 41.90 0.20 . 97 11 11 LEU CG C 29.38 0.20 . 98 11 11 LEU CD1 C 24.69 0.20 . 99 11 11 LEU CD2 C 25.74 0.20 . 100 11 11 LEU N N 121.84 0.20 . 101 12 12 ILE H H 8.52 0.02 . 102 12 12 ILE HA H 3.54 0.02 . 103 12 12 ILE HB H 1.86 0.02 . 104 12 12 ILE HG12 H 1.89 0.02 . 105 12 12 ILE HG13 H 0.13 0.02 . 106 12 12 ILE HG2 H -0.11 0.02 . 107 12 12 ILE HD1 H 0.61 0.02 . 108 12 12 ILE CA C 66.12 0.20 . 109 12 12 ILE CB C 38.34 0.20 . 110 12 12 ILE CG1 C 29.45 0.20 . 111 12 12 ILE CG2 C 15.92 0.20 . 112 12 12 ILE CD1 C 14.22 0.20 . 113 12 12 ILE N N 121.31 0.20 . 114 13 13 ASN H H 8.70 0.02 . 115 13 13 ASN HA H 4.37 0.02 . 116 13 13 ASN HB2 H 3.07 0.02 . 117 13 13 ASN HB3 H 2.91 0.02 . 118 13 13 ASN HD21 H 7.76 0.02 . 119 13 13 ASN HD22 H 6.93 0.02 . 120 13 13 ASN CA C 56.54 0.20 . 121 13 13 ASN CB C 37.91 0.20 . 122 13 13 ASN N N 120.57 0.20 . 123 13 13 ASN ND2 N 112.38 0.20 . 124 14 14 VAL H H 8.90 0.02 . 125 14 14 VAL HA H 3.88 0.02 . 126 14 14 VAL HB H 2.21 0.02 . 127 14 14 VAL HG1 H 1.16 0.02 . 128 14 14 VAL HG2 H 1.16 0.02 . 129 14 14 VAL CA C 66.51 0.20 . 130 14 14 VAL CB C 31.82 0.20 . 131 14 14 VAL CG1 C 21.97 0.20 . 132 14 14 VAL CG2 C 22.80 0.20 . 133 14 14 VAL N N 122.04 0.20 . 134 15 15 PHE H H 7.49 0.02 . 135 15 15 PHE HA H 3.58 0.02 . 136 15 15 PHE HB2 H 3.38 0.02 . 137 15 15 PHE HB3 H 2.89 0.02 . 138 15 15 PHE HD1 H 6.37 0.02 . 139 15 15 PHE HD2 H 6.37 0.02 . 140 15 15 PHE HE1 H 7.26 0.02 . 141 15 15 PHE HE2 H 7.26 0.02 . 142 15 15 PHE HZ H 7.24 0.02 . 143 15 15 PHE CA C 62.38 0.20 . 144 15 15 PHE CB C 39.43 0.20 . 145 15 15 PHE CD1 C 131.36 0.20 . 146 15 15 PHE CD2 C 131.36 0.20 . 147 15 15 PHE CE1 C 131.20 0.20 . 148 15 15 PHE CE2 C 131.20 0.20 . 149 15 15 PHE CZ C 129.32 0.20 . 150 15 15 PHE N N 120.41 0.20 . 151 16 16 HIS H H 9.28 0.02 . 152 16 16 HIS HA H 5.22 0.02 . 153 16 16 HIS HB2 H 2.89 0.02 . 154 16 16 HIS HB3 H 3.14 0.02 . 155 16 16 HIS HD2 H 7.04 0.02 . 156 16 16 HIS HE1 H 7.99 0.02 . 157 16 16 HIS CA C 55.33 0.20 . 158 16 16 HIS CB C 30.18 0.20 . 159 16 16 HIS CD2 C 120.94 0.20 . 160 16 16 HIS CE1 C 137.10 0.20 . 161 16 16 HIS N N 118.20 0.20 . 162 17 17 ALA H H 8.18 0.02 . 163 17 17 ALA HA H 3.83 0.02 . 164 17 17 ALA HB H 1.43 0.02 . 165 17 17 ALA CA C 54.43 0.20 . 166 17 17 ALA CB C 17.53 0.20 . 167 17 17 ALA N N 121.06 0.20 . 168 18 18 HIS H H 7.41 0.02 . 169 18 18 HIS HA H 4.38 0.02 . 170 18 18 HIS HB2 H 3.15 0.02 . 171 18 18 HIS HB3 H 2.79 0.02 . 172 18 18 HIS HD2 H 7.86 0.02 . 173 18 18 HIS HE1 H 8.52 0.02 . 174 18 18 HIS CA C 56.43 0.20 . 175 18 18 HIS CB C 30.95 0.20 . 176 18 18 HIS CD2 C 121.95 0.20 . 177 18 18 HIS CE1 C 136.48 0.20 . 178 18 18 HIS N N 112.58 0.20 . 179 19 19 SER HA H 4.10 0.02 . 180 19 19 SER HB2 H 2.58 0.02 . 181 19 19 SER HB3 H 3.75 0.02 . 182 19 19 SER CA C 60.25 0.20 . 183 19 19 SER CB C 61.70 0.20 . 184 20 20 GLY H H 8.26 0.02 . 185 20 20 GLY HA2 H 3.91 0.02 . 186 20 20 GLY HA3 H 3.91 0.02 . 187 20 20 GLY CA C 45.15 0.20 . 188 20 20 GLY N N 106.83 0.20 . 189 21 21 LYS H H 7.67 0.02 . 190 21 21 LYS HA H 3.97 0.02 . 191 21 21 LYS HB2 H 1.78 0.02 . 192 21 21 LYS HB3 H 1.78 0.02 . 193 21 21 LYS HG2 H 1.53 0.02 . 194 21 21 LYS HG3 H 1.38 0.02 . 195 21 21 LYS HD2 H 1.65 0.02 . 196 21 21 LYS HD3 H 1.65 0.02 . 197 21 21 LYS HE2 H 2.91 0.02 . 198 21 21 LYS HE3 H 2.91 0.02 . 199 21 21 LYS CA C 58.50 0.20 . 200 21 21 LYS CB C 32.70 0.20 . 201 21 21 LYS CG C 25.24 0.20 . 202 21 21 LYS CD C 29.35 0.20 . 203 21 21 LYS CE C 41.67 0.20 . 204 21 21 LYS N N 120.31 0.20 . 205 22 22 GLU H H 7.87 0.02 . 206 22 22 GLU HA H 4.43 0.02 . 207 22 22 GLU HB2 H 1.93 0.02 . 208 22 22 GLU HB3 H 2.13 0.02 . 209 22 22 GLU HG2 H 2.17 0.02 . 210 22 22 GLU HG3 H 2.17 0.02 . 211 22 22 GLU CA C 55.32 0.20 . 212 22 22 GLU CB C 31.15 0.20 . 213 22 22 GLU CG C 35.61 0.20 . 214 22 22 GLU N N 117.24 0.20 . 215 23 23 GLY H H 8.11 0.02 . 216 23 23 GLY HA2 H 3.97 0.02 . 217 23 23 GLY HA3 H 3.68 0.02 . 218 23 23 GLY CA C 45.86 0.20 . 219 23 23 GLY N N 107.91 0.20 . 220 24 24 ASP H H 8.18 0.02 . 221 24 24 ASP HA H 4.55 0.02 . 222 24 24 ASP HB2 H 2.57 0.02 . 223 24 24 ASP HB3 H 2.82 0.02 . 224 24 24 ASP CA C 53.49 0.20 . 225 24 24 ASP CB C 42.36 0.20 . 226 24 24 ASP N N 122.90 0.20 . 227 25 25 LYS H H 8.44 0.02 . 228 25 25 LYS HA H 4.09 0.02 . 229 25 25 LYS HB2 H 1.56 0.02 . 230 25 25 LYS HB3 H 1.66 0.02 . 231 25 25 LYS HG2 H 0.67 0.02 . 232 25 25 LYS HG3 H -0.03 0.02 . 233 25 25 LYS HD2 H 1.20 0.02 . 234 25 25 LYS HD3 H 1.03 0.02 . 235 25 25 LYS HE2 H 2.10 0.02 . 236 25 25 LYS HE3 H 2.17 0.02 . 237 25 25 LYS CA C 57.38 0.20 . 238 25 25 LYS CB C 31.95 0.20 . 239 25 25 LYS CG C 22.39 0.20 . 240 25 25 LYS CD C 29.33 0.20 . 241 25 25 LYS CE C 41.50 0.20 . 242 25 25 LYS N N 124.81 0.20 . 243 26 26 TYR H H 8.49 0.02 . 244 26 26 TYR HA H 5.12 0.02 . 245 26 26 TYR HB2 H 3.01 0.02 . 246 26 26 TYR HB3 H 3.56 0.02 . 247 26 26 TYR HD1 H 7.16 0.02 . 248 26 26 TYR HD2 H 7.16 0.02 . 249 26 26 TYR HE1 H 6.07 0.02 . 250 26 26 TYR HE2 H 6.07 0.02 . 251 26 26 TYR CA C 57.35 0.20 . 252 26 26 TYR CB C 37.67 0.20 . 253 26 26 TYR CD1 C 132.08 0.20 . 254 26 26 TYR CD2 C 132.08 0.20 . 255 26 26 TYR CE1 C 117.34 0.20 . 256 26 26 TYR CE2 C 117.34 0.20 . 257 26 26 TYR N N 117.20 0.20 . 258 27 27 LYS H H 7.87 0.02 . 259 27 27 LYS HA H 5.48 0.02 . 260 27 27 LYS HB2 H 1.65 0.02 . 261 27 27 LYS HB3 H 1.80 0.02 . 262 27 27 LYS HG2 H 1.26 0.02 . 263 27 27 LYS HG3 H 1.50 0.02 . 264 27 27 LYS HD2 H 1.77 0.02 . 265 27 27 LYS HD3 H 1.48 0.02 . 266 27 27 LYS HE2 H 2.99 0.02 . 267 27 27 LYS HE3 H 3.04 0.02 . 268 27 27 LYS CA C 53.76 0.20 . 269 27 27 LYS CB C 37.42 0.20 . 270 27 27 LYS CG C 24.52 0.20 . 271 27 27 LYS CD C 28.51 0.20 . 272 27 27 LYS CE C 42.11 0.20 . 273 27 27 LYS N N 118.32 0.20 . 274 28 28 LEU H H 8.84 0.02 . 275 28 28 LEU HA H 4.72 0.02 . 276 28 28 LEU HB2 H 1.59 0.02 . 277 28 28 LEU HB3 H 0.96 0.02 . 278 28 28 LEU HG H 1.53 0.02 . 279 28 28 LEU HD1 H 0.55 0.02 . 280 28 28 LEU HD2 H 0.51 0.02 . 281 28 28 LEU CA C 52.72 0.20 . 282 28 28 LEU CB C 46.38 0.20 . 283 28 28 LEU CG C 26.04 0.20 . 284 28 28 LEU CD1 C 26.01 0.20 . 285 28 28 LEU CD2 C 26.50 0.20 . 286 28 28 LEU N N 121.53 0.20 . 287 29 29 SER H H 8.94 0.02 . 288 29 29 SER HA H 5.04 0.02 . 289 29 29 SER HB2 H 4.52 0.02 . 290 29 29 SER HB3 H 4.13 0.02 . 291 29 29 SER CA C 57.85 0.20 . 292 29 29 SER CB C 64.24 0.20 . 293 29 29 SER N N 120.62 0.20 . 294 30 30 LYS H H 8.81 0.02 . 295 30 30 LYS HA H 3.86 0.02 . 296 30 30 LYS HB2 H 2.25 0.02 . 297 30 30 LYS HB3 H 1.85 0.02 . 298 30 30 LYS HD2 H 1.40 0.02 . 299 30 30 LYS HD3 H 1.04 0.02 . 300 30 30 LYS CA C 61.46 0.20 . 301 30 30 LYS CB C 31.82 0.20 . 302 30 30 LYS CD C 30.14 0.20 . 303 30 30 LYS N N 124.39 0.20 . 304 31 31 LYS H H 8.74 0.02 . 305 31 31 LYS HA H 4.17 0.02 . 306 31 31 LYS HB2 H 1.91 0.02 . 307 31 31 LYS HB3 H 1.73 0.02 . 308 31 31 LYS HG2 H 1.45 0.02 . 309 31 31 LYS HG3 H 1.45 0.02 . 310 31 31 LYS HD2 H 1.65 0.02 . 311 31 31 LYS HD3 H 1.65 0.02 . 312 31 31 LYS HE2 H 2.96 0.02 . 313 31 31 LYS HE3 H 2.96 0.02 . 314 31 31 LYS CA C 59.29 0.20 . 315 31 31 LYS CB C 32.47 0.20 . 316 31 31 LYS CG C 24.44 0.20 . 317 31 31 LYS CD C 29.17 0.20 . 318 31 31 LYS CE C 41.85 0.20 . 319 31 31 LYS N N 120.25 0.20 . 320 32 32 GLU H H 7.79 0.02 . 321 32 32 GLU HA H 4.08 0.02 . 322 32 32 GLU HB2 H 2.11 0.02 . 323 32 32 GLU HB3 H 2.24 0.02 . 324 32 32 GLU HG2 H 2.43 0.02 . 325 32 32 GLU HG3 H 2.27 0.02 . 326 32 32 GLU CA C 58.28 0.20 . 327 32 32 GLU CB C 29.24 0.20 . 328 32 32 GLU CG C 36.32 0.20 . 329 32 32 GLU N N 121.57 0.20 . 330 33 33 LEU H H 8.89 0.02 . 331 33 33 LEU HA H 4.00 0.02 . 332 33 33 LEU HB2 H 1.39 0.02 . 333 33 33 LEU HB3 H 2.27 0.02 . 334 33 33 LEU HG H 1.10 0.02 . 335 33 33 LEU HD1 H 1.18 0.02 . 336 33 33 LEU HD2 H 0.86 0.02 . 337 33 33 LEU CA C 57.19 0.20 . 338 33 33 LEU CB C 40.48 0.20 . 339 33 33 LEU CG C 28.00 0.20 . 340 33 33 LEU CD1 C 24.39 0.20 . 341 33 33 LEU CD2 C 27.59 0.20 . 342 33 33 LEU N N 121.72 0.20 . 343 34 34 LYS H H 8.42 0.02 . 344 34 34 LYS HA H 3.62 0.02 . 345 34 34 LYS HB2 H 1.82 0.02 . 346 34 34 LYS HB3 H 2.09 0.02 . 347 34 34 LYS HG2 H 1.46 0.02 . 348 34 34 LYS HG3 H 1.33 0.02 . 349 34 34 LYS HD2 H 1.72 0.02 . 350 34 34 LYS HD3 H 1.58 0.02 . 351 34 34 LYS HE2 H 2.87 0.02 . 352 34 34 LYS HE3 H 2.87 0.02 . 353 34 34 LYS CA C 60.84 0.20 . 354 34 34 LYS CB C 31.75 0.20 . 355 34 34 LYS CG C 25.36 0.20 . 356 34 34 LYS CD C 29.53 0.20 . 357 34 34 LYS CE C 42.00 0.20 . 358 34 34 LYS N N 120.42 0.20 . 359 35 35 GLU H H 7.22 0.02 . 360 35 35 GLU HA H 4.07 0.02 . 361 35 35 GLU HB2 H 2.11 0.02 . 362 35 35 GLU HB3 H 2.11 0.02 . 363 35 35 GLU HG2 H 2.39 0.02 . 364 35 35 GLU HG3 H 2.28 0.02 . 365 35 35 GLU CA C 59.25 0.20 . 366 35 35 GLU CB C 29.05 0.20 . 367 35 35 GLU CG C 36.11 0.20 . 368 35 35 GLU N N 117.26 0.20 . 369 36 36 LEU H H 8.33 0.02 . 370 36 36 LEU HA H 3.73 0.02 . 371 36 36 LEU HB2 H 1.91 0.02 . 372 36 36 LEU HB3 H 0.96 0.02 . 373 36 36 LEU HG H 1.17 0.02 . 374 36 36 LEU HD1 H 0.70 0.02 . 375 36 36 LEU HD2 H 0.54 0.02 . 376 36 36 LEU CA C 59.22 0.20 . 377 36 36 LEU CB C 42.20 0.20 . 378 36 36 LEU CG C 27.76 0.20 . 379 36 36 LEU CD1 C 23.89 0.20 . 380 36 36 LEU CD2 C 27.66 0.20 . 381 36 36 LEU N N 122.74 0.20 . 382 37 37 LEU H H 8.79 0.02 . 383 37 37 LEU HA H 3.68 0.02 . 384 37 37 LEU HB2 H 1.90 0.02 . 385 37 37 LEU HB3 H 1.07 0.02 . 386 37 37 LEU HG H 2.03 0.02 . 387 37 37 LEU HD1 H 0.73 0.02 . 388 37 37 LEU HD2 H 0.69 0.02 . 389 37 37 LEU CA C 58.27 0.20 . 390 37 37 LEU CB C 41.50 0.20 . 391 37 37 LEU CG C 26.01 0.20 . 392 37 37 LEU CD1 C 22.67 0.20 . 393 37 37 LEU CD2 C 26.15 0.20 . 394 37 37 LEU N N 120.36 0.20 . 395 38 38 GLN H H 8.10 0.02 . 396 38 38 GLN HA H 3.72 0.02 . 397 38 38 GLN HB2 H 1.97 0.02 . 398 38 38 GLN HB3 H 2.16 0.02 . 399 38 38 GLN HG2 H 2.58 0.02 . 400 38 38 GLN HG3 H 2.20 0.02 . 401 38 38 GLN HE21 H 7.25 0.02 . 402 38 38 GLN HE22 H 6.84 0.02 . 403 38 38 GLN CA C 58.68 0.20 . 404 38 38 GLN CB C 28.76 0.20 . 405 38 38 GLN CG C 35.05 0.20 . 406 38 38 GLN N N 113.56 0.20 . 407 38 38 GLN NE2 N 110.86 0.20 . 408 39 39 THR H H 7.69 0.02 . 409 39 39 THR HA H 4.28 0.02 . 410 39 39 THR HB H 4.23 0.02 . 411 39 39 THR HG2 H 1.29 0.02 . 412 39 39 THR CA C 64.51 0.20 . 413 39 39 THR CB C 69.74 0.20 . 414 39 39 THR CG2 C 21.52 0.20 . 415 39 39 THR N N 109.81 0.20 . 416 40 40 GLU H H 9.00 0.02 . 417 40 40 GLU HA H 4.73 0.02 . 418 40 40 GLU HB2 H 2.38 0.02 . 419 40 40 GLU HB3 H 1.71 0.02 . 420 40 40 GLU HG2 H 2.65 0.02 . 421 40 40 GLU HG3 H 2.29 0.02 . 422 40 40 GLU CA C 56.69 0.20 . 423 40 40 GLU CB C 30.09 0.20 . 424 40 40 GLU CG C 34.98 0.20 . 425 40 40 GLU N N 118.48 0.20 . 426 41 41 LEU H H 7.89 0.02 . 427 41 41 LEU HA H 5.15 0.02 . 428 41 41 LEU HB2 H 2.07 0.02 . 429 41 41 LEU HB3 H 1.69 0.02 . 430 41 41 LEU HG H 1.67 0.02 . 431 41 41 LEU HD1 H 0.89 0.02 . 432 41 41 LEU HD2 H 0.91 0.02 . 433 41 41 LEU CA C 53.24 0.20 . 434 41 41 LEU CB C 42.25 0.20 . 435 41 41 LEU CG C 28.27 0.20 . 436 41 41 LEU CD1 C 25.05 0.20 . 437 41 41 LEU CD2 C 27.05 0.20 . 438 41 41 LEU N N 120.00 0.20 . 439 42 42 SER H H 6.89 0.02 . 440 42 42 SER HA H 3.84 0.02 . 441 42 42 SER HB2 H 4.09 0.02 . 442 42 42 SER HB3 H 3.99 0.02 . 443 42 42 SER CA C 61.61 0.20 . 444 42 42 SER CB C 62.78 0.20 . 445 42 42 SER N N 112.56 0.20 . 446 43 43 GLY H H 9.31 0.02 . 447 43 43 GLY HA2 H 4.04 0.02 . 448 43 43 GLY HA3 H 3.97 0.02 . 449 43 43 GLY CA C 46.66 0.20 . 450 43 43 GLY N N 114.54 0.20 . 451 44 44 PHE H H 8.40 0.02 . 452 44 44 PHE HA H 4.58 0.02 . 453 44 44 PHE HB2 H 3.58 0.02 . 454 44 44 PHE HB3 H 3.58 0.02 . 455 44 44 PHE HD1 H 7.47 0.02 . 456 44 44 PHE HD2 H 7.47 0.02 . 457 44 44 PHE HE1 H 7.66 0.02 . 458 44 44 PHE HE2 H 7.66 0.02 . 459 44 44 PHE HZ H 7.46 0.02 . 460 44 44 PHE CA C 57.61 0.20 . 461 44 44 PHE CB C 36.46 0.20 . 462 44 44 PHE CD1 C 130.03 0.20 . 463 44 44 PHE CD2 C 130.03 0.20 . 464 44 44 PHE CE1 C 131.67 0.20 . 465 44 44 PHE CE2 C 131.67 0.20 . 466 44 44 PHE CZ C 128.34 0.20 . 467 44 44 PHE N N 125.00 0.20 . 468 45 45 LEU H H 8.55 0.02 . 469 45 45 LEU HA H 3.51 0.02 . 470 45 45 LEU HB2 H 1.72 0.02 . 471 45 45 LEU HB3 H 1.41 0.02 . 472 45 45 LEU HG H 1.47 0.02 . 473 45 45 LEU HD1 H 0.75 0.02 . 474 45 45 LEU HD2 H 0.68 0.02 . 475 45 45 LEU CA C 57.24 0.20 . 476 45 45 LEU CB C 41.52 0.20 . 477 45 45 LEU CG C 27.41 0.20 . 478 45 45 LEU CD1 C 24.11 0.20 . 479 45 45 LEU CD2 C 26.36 0.20 . 480 45 45 LEU N N 116.88 0.20 . 481 46 46 ASP H H 7.46 0.02 . 482 46 46 ASP HA H 4.72 0.02 . 483 46 46 ASP HB2 H 2.75 0.02 . 484 46 46 ASP HB3 H 2.78 0.02 . 485 46 46 ASP CA C 55.13 0.20 . 486 46 46 ASP CB C 41.46 0.20 . 487 46 46 ASP N N 119.26 0.20 . 488 47 47 ALA H H 7.62 0.02 . 489 47 47 ALA HA H 4.54 0.02 . 490 47 47 ALA HB H 1.33 0.02 . 491 47 47 ALA CA C 50.69 0.20 . 492 47 47 ALA CB C 18.79 0.20 . 493 47 47 ALA N N 124.85 0.20 . 494 48 48 GLN H H 7.74 0.02 . 495 48 48 GLN HA H 3.80 0.02 . 496 48 48 GLN HB2 H 2.11 0.02 . 497 48 48 GLN HB3 H 1.94 0.02 . 498 48 48 GLN HG2 H 2.67 0.02 . 499 48 48 GLN HG3 H 2.47 0.02 . 500 48 48 GLN HE21 H 6.50 0.02 . 501 48 48 GLN HE22 H 7.61 0.02 . 502 48 48 GLN CA C 57.15 0.20 . 503 48 48 GLN CB C 29.81 0.20 . 504 48 48 GLN CG C 33.17 0.20 . 505 48 48 GLN N N 116.83 0.20 . 506 48 48 GLN NE2 N 108.54 0.20 . 507 49 49 LYS H H 7.79 0.02 . 508 49 49 LYS HA H 4.12 0.02 . 509 49 49 LYS HB2 H 0.29 0.02 . 510 49 49 LYS HB3 H 0.45 0.02 . 511 49 49 LYS HG2 H 0.80 0.02 . 512 49 49 LYS HG3 H 0.96 0.02 . 513 49 49 LYS HD2 H 1.22 0.02 . 514 49 49 LYS HD3 H 1.19 0.02 . 515 49 49 LYS HE2 H 2.67 0.02 . 516 49 49 LYS HE3 H 2.73 0.02 . 517 49 49 LYS CA C 55.83 0.20 . 518 49 49 LYS CB C 31.05 0.20 . 519 49 49 LYS CG C 24.58 0.20 . 520 49 49 LYS CD C 27.82 0.20 . 521 49 49 LYS CE C 42.16 0.20 . 522 49 49 LYS N N 121.57 0.20 . 523 50 50 ASP H H 7.48 0.02 . 524 50 50 ASP HA H 4.69 0.02 . 525 50 50 ASP HB2 H 3.06 0.02 . 526 50 50 ASP HB3 H 2.64 0.02 . 527 50 50 ASP CA C 51.83 0.20 . 528 50 50 ASP CB C 39.95 0.20 . 529 50 50 ASP N N 118.91 0.20 . 530 51 51 VAL H H 7.82 0.02 . 531 51 51 VAL HA H 3.90 0.02 . 532 51 51 VAL HB H 2.04 0.02 . 533 51 51 VAL HG1 H 0.97 0.02 . 534 51 51 VAL HG2 H 0.95 0.02 . 535 51 51 VAL CA C 64.73 0.20 . 536 51 51 VAL CB C 31.95 0.20 . 537 51 51 VAL CG1 C 21.16 0.20 . 538 51 51 VAL CG2 C 21.01 0.20 . 539 51 51 VAL N N 122.06 0.20 . 540 52 52 ASP H H 8.19 0.02 . 541 52 52 ASP HA H 4.38 0.02 . 542 52 52 ASP HB2 H 2.73 0.02 . 543 52 52 ASP HB3 H 2.64 0.02 . 544 52 52 ASP CA C 57.26 0.20 . 545 52 52 ASP CB C 40.58 0.20 . 546 52 52 ASP N N 120.09 0.20 . 547 53 53 ALA H H 7.62 0.02 . 548 53 53 ALA HA H 4.04 0.02 . 549 53 53 ALA HB H 1.43 0.02 . 550 53 53 ALA CA C 54.60 0.20 . 551 53 53 ALA CB C 18.68 0.20 . 552 53 53 ALA N N 122.11 0.20 . 553 54 54 VAL H H 7.38 0.02 . 554 54 54 VAL HA H 3.42 0.02 . 555 54 54 VAL HB H 2.28 0.02 . 556 54 54 VAL HG1 H 0.91 0.02 . 557 54 54 VAL HG2 H 1.44 0.02 . 558 54 54 VAL CA C 66.34 0.20 . 559 54 54 VAL CB C 32.01 0.20 . 560 54 54 VAL CG1 C 21.80 0.20 . 561 54 54 VAL CG2 C 23.53 0.20 . 562 54 54 VAL N N 118.07 0.20 . 563 55 55 ASP H H 8.50 0.02 . 564 55 55 ASP HA H 4.31 0.02 . 565 55 55 ASP HB2 H 2.81 0.02 . 566 55 55 ASP HB3 H 2.61 0.02 . 567 55 55 ASP CA C 57.37 0.20 . 568 55 55 ASP CB C 40.96 0.20 . 569 55 55 ASP N N 119.59 0.20 . 570 56 56 LYS H H 7.97 0.02 . 571 56 56 LYS HA H 3.94 0.02 . 572 56 56 LYS HB2 H 1.92 0.02 . 573 56 56 LYS HB3 H 1.92 0.02 . 574 56 56 LYS HD2 H 1.65 0.02 . 575 56 56 LYS HD3 H 1.65 0.02 . 576 56 56 LYS HE2 H 2.96 0.02 . 577 56 56 LYS HE3 H 2.96 0.02 . 578 56 56 LYS CA C 59.76 0.20 . 579 56 56 LYS CB C 32.51 0.20 . 580 56 56 LYS CD C 29.24 0.20 . 581 56 56 LYS CE C 41.73 0.20 . 582 56 56 LYS N N 118.01 0.20 . 583 57 57 VAL H H 7.31 0.02 . 584 57 57 VAL HA H 3.71 0.02 . 585 57 57 VAL HB H 2.24 0.02 . 586 57 57 VAL HG1 H 1.01 0.02 . 587 57 57 VAL HG2 H 0.90 0.02 . 588 57 57 VAL CA C 66.04 0.20 . 589 57 57 VAL CB C 32.10 0.20 . 590 57 57 VAL CG1 C 22.36 0.20 . 591 57 57 VAL CG2 C 21.02 0.20 . 592 57 57 VAL N N 119.39 0.20 . 593 58 58 MET H H 8.37 0.02 . 594 58 58 MET HA H 4.12 0.02 . 595 58 58 MET HB2 H 2.30 0.02 . 596 58 58 MET HB3 H 1.90 0.02 . 597 58 58 MET HG2 H 2.85 0.02 . 598 58 58 MET HG3 H 2.85 0.02 . 599 58 58 MET HE H 1.99 0.02 . 600 58 58 MET CA C 57.43 0.20 . 601 58 58 MET CB C 31.26 0.20 . 602 58 58 MET CG C 33.36 0.20 . 603 58 58 MET CE C 18.20 0.20 . 604 58 58 MET N N 116.04 0.20 . 605 59 59 LYS H H 8.60 0.02 . 606 59 59 LYS HA H 4.07 0.02 . 607 59 59 LYS HB2 H 1.81 0.02 . 608 59 59 LYS HB3 H 1.81 0.02 . 609 59 59 LYS HG2 H 1.53 0.02 . 610 59 59 LYS HG3 H 1.64 0.02 . 611 59 59 LYS HD2 H 1.64 0.02 . 612 59 59 LYS HD3 H 1.64 0.02 . 613 59 59 LYS HE2 H 2.97 0.02 . 614 59 59 LYS HE3 H 2.97 0.02 . 615 59 59 LYS CA C 59.13 0.20 . 616 59 59 LYS CB C 32.39 0.20 . 617 59 59 LYS CG C 25.24 0.20 . 618 59 59 LYS CD C 29.01 0.20 . 619 59 59 LYS CE C 41.73 0.20 . 620 59 59 LYS N N 118.90 0.20 . 621 60 60 GLU H H 7.43 0.02 . 622 60 60 GLU HA H 4.04 0.02 . 623 60 60 GLU HB2 H 2.10 0.02 . 624 60 60 GLU HB3 H 2.23 0.02 . 625 60 60 GLU HG2 H 2.27 0.02 . 626 60 60 GLU HG3 H 2.38 0.02 . 627 60 60 GLU CA C 59.53 0.20 . 628 60 60 GLU CB C 28.55 0.20 . 629 60 60 GLU CG C 36.42 0.20 . 630 60 60 GLU N N 119.88 0.20 . 631 61 61 LEU H H 7.60 0.02 . 632 61 61 LEU HA H 3.94 0.02 . 633 61 61 LEU HB2 H 1.86 0.02 . 634 61 61 LEU HB3 H 1.47 0.02 . 635 61 61 LEU HG H 2.19 0.02 . 636 61 61 LEU HD1 H 0.84 0.02 . 637 61 61 LEU HD2 H 0.78 0.02 . 638 61 61 LEU CA C 57.21 0.20 . 639 61 61 LEU CB C 40.53 0.20 . 640 61 61 LEU CG C 26.15 0.20 . 641 61 61 LEU CD1 C 22.41 0.20 . 642 61 61 LEU CD2 C 26.25 0.20 . 643 61 61 LEU N N 116.90 0.20 . 644 62 62 ASP H H 7.59 0.02 . 645 62 62 ASP HA H 4.47 0.02 . 646 62 62 ASP HB2 H 2.69 0.02 . 647 62 62 ASP HB3 H 2.69 0.02 . 648 62 62 ASP CA C 56.12 0.20 . 649 62 62 ASP CB C 41.53 0.20 . 650 62 62 ASP N N 115.99 0.20 . 651 63 63 GLU H H 8.12 0.02 . 652 63 63 GLU HA H 4.11 0.02 . 653 63 63 GLU HB2 H 2.04 0.02 . 654 63 63 GLU HB3 H 2.04 0.02 . 655 63 63 GLU HG2 H 2.27 0.02 . 656 63 63 GLU HG3 H 2.43 0.02 . 657 63 63 GLU CA C 58.03 0.20 . 658 63 63 GLU CB C 30.00 0.20 . 659 63 63 GLU CG C 36.24 0.20 . 660 63 63 GLU N N 118.92 0.20 . 661 64 64 ASN H H 7.73 0.02 . 662 64 64 ASN HA H 5.17 0.02 . 663 64 64 ASN HB2 H 2.92 0.02 . 664 64 64 ASN HB3 H 2.66 0.02 . 665 64 64 ASN HD21 H 8.10 0.02 . 666 64 64 ASN HD22 H 7.05 0.02 . 667 64 64 ASN CA C 51.87 0.20 . 668 64 64 ASN CB C 38.61 0.20 . 669 64 64 ASN N N 117.75 0.20 . 670 64 64 ASN ND2 N 115.05 0.20 . 671 65 65 GLY H H 7.75 0.02 . 672 65 65 GLY HA2 H 3.97 0.02 . 673 65 65 GLY HA3 H 3.97 0.02 . 674 65 65 GLY CA C 47.88 0.20 . 675 65 65 GLY N N 107.10 0.20 . 676 66 66 ASP H H 8.32 0.02 . 677 66 66 ASP HA H 4.83 0.02 . 678 66 66 ASP HB2 H 2.67 0.02 . 679 66 66 ASP HB3 H 2.79 0.02 . 680 66 66 ASP CA C 54.05 0.20 . 681 66 66 ASP CB C 40.56 0.20 . 682 66 66 ASP N N 115.63 0.20 . 683 67 67 GLY H H 8.26 0.02 . 684 67 67 GLY HA2 H 3.86 0.02 . 685 67 67 GLY HA3 H 4.20 0.02 . 686 67 67 GLY CA C 44.79 0.20 . 687 67 67 GLY N N 109.24 0.20 . 688 68 68 GLU H H 8.50 0.02 . 689 68 68 GLU HA H 5.25 0.02 . 690 68 68 GLU HB2 H 1.90 0.02 . 691 68 68 GLU HB3 H 1.90 0.02 . 692 68 68 GLU HG2 H 2.08 0.02 . 693 68 68 GLU HG3 H 2.24 0.02 . 694 68 68 GLU CA C 54.97 0.20 . 695 68 68 GLU CB C 33.89 0.20 . 696 68 68 GLU CG C 36.06 0.20 . 697 68 68 GLU N N 117.54 0.20 . 698 69 69 VAL H H 9.19 0.02 . 699 69 69 VAL HA H 4.96 0.02 . 700 69 69 VAL HB H 2.46 0.02 . 701 69 69 VAL HG1 H 0.99 0.02 . 702 69 69 VAL HG2 H 0.89 0.02 . 703 69 69 VAL CA C 59.07 0.20 . 704 69 69 VAL CB C 35.01 0.20 . 705 69 69 VAL CG1 C 20.12 0.20 . 706 69 69 VAL CG2 C 22.18 0.20 . 707 69 69 VAL N N 115.55 0.20 . 708 70 70 ASP H H 8.32 0.02 . 709 70 70 ASP HA H 5.56 0.02 . 710 70 70 ASP HB2 H 2.74 0.02 . 711 70 70 ASP HB3 H 3.54 0.02 . 712 70 70 ASP CA C 51.00 0.20 . 713 70 70 ASP CB C 42.67 0.20 . 714 70 70 ASP N N 121.13 0.20 . 715 71 71 PHE H H 9.48 0.02 . 716 71 71 PHE HA H 3.47 0.02 . 717 71 71 PHE HB2 H 2.71 0.02 . 718 71 71 PHE HB3 H 2.71 0.02 . 719 71 71 PHE HD1 H 6.49 0.02 . 720 71 71 PHE HD2 H 6.49 0.02 . 721 71 71 PHE HE1 H 7.02 0.02 . 722 71 71 PHE HE2 H 7.02 0.02 . 723 71 71 PHE HZ H 7.07 0.02 . 724 71 71 PHE CA C 61.46 0.20 . 725 71 71 PHE CB C 40.23 0.20 . 726 71 71 PHE CD1 C 132.20 0.20 . 727 71 71 PHE CD2 C 132.20 0.20 . 728 71 71 PHE CE1 C 130.34 0.20 . 729 71 71 PHE CE2 C 130.34 0.20 . 730 71 71 PHE CZ C 128.75 0.20 . 731 71 71 PHE N N 119.29 0.20 . 732 72 72 GLN H H 8.14 0.02 . 733 72 72 GLN HA H 3.41 0.02 . 734 72 72 GLN HB2 H 2.10 0.02 . 735 72 72 GLN HB3 H 2.10 0.02 . 736 72 72 GLN HG2 H 2.11 0.02 . 737 72 72 GLN HG3 H 2.27 0.02 . 738 72 72 GLN HE21 H 7.71 0.02 . 739 72 72 GLN HE22 H 6.86 0.02 . 740 72 72 GLN CA C 60.65 0.20 . 741 72 72 GLN CB C 28.73 0.20 . 742 72 72 GLN CG C 36.34 0.20 . 743 72 72 GLN N N 116.81 0.20 . 744 72 72 GLN NE2 N 111.57 0.20 . 745 73 73 GLU H H 8.26 0.02 . 746 73 73 GLU HA H 3.96 0.02 . 747 73 73 GLU HB2 H 1.97 0.02 . 748 73 73 GLU HB3 H 2.35 0.02 . 749 73 73 GLU HG2 H 2.23 0.02 . 750 73 73 GLU HG3 H 2.52 0.02 . 751 73 73 GLU CA C 59.13 0.20 . 752 73 73 GLU CB C 30.19 0.20 . 753 73 73 GLU CG C 36.64 0.20 . 754 73 73 GLU N N 119.59 0.20 . 755 74 74 TYR H H 8.24 0.02 . 756 74 74 TYR HA H 4.33 0.02 . 757 74 74 TYR HB2 H 3.13 0.02 . 758 74 74 TYR HB3 H 3.35 0.02 . 759 74 74 TYR HD1 H 6.98 0.02 . 760 74 74 TYR HD2 H 6.98 0.02 . 761 74 74 TYR HE1 H 6.53 0.02 . 762 74 74 TYR HE2 H 6.53 0.02 . 763 74 74 TYR CA C 60.12 0.20 . 764 74 74 TYR CB C 36.71 0.20 . 765 74 74 TYR CD1 C 134.60 0.20 . 766 74 74 TYR CD2 C 134.60 0.20 . 767 74 74 TYR CE1 C 117.50 0.20 . 768 74 74 TYR CE2 C 117.50 0.20 . 769 74 74 TYR N N 122.52 0.20 . 770 75 75 VAL H H 7.98 0.02 . 771 75 75 VAL HA H 2.65 0.02 . 772 75 75 VAL HB H 1.60 0.02 . 773 75 75 VAL HG1 H 0.40 0.02 . 774 75 75 VAL HG2 H 0.17 0.02 . 775 75 75 VAL CA C 66.88 0.20 . 776 75 75 VAL CB C 30.43 0.20 . 777 75 75 VAL CG1 C 22.39 0.20 . 778 75 75 VAL CG2 C 23.64 0.20 . 779 75 75 VAL N N 120.30 0.20 . 780 76 76 VAL H H 7.56 0.02 . 781 76 76 VAL HA H 3.33 0.02 . 782 76 76 VAL HB H 2.14 0.02 . 783 76 76 VAL HG1 H 0.85 0.02 . 784 76 76 VAL HG2 H 0.99 0.02 . 785 76 76 VAL CA C 66.65 0.20 . 786 76 76 VAL CB C 31.59 0.20 . 787 76 76 VAL CG1 C 20.83 0.20 . 788 76 76 VAL CG2 C 23.54 0.20 . 789 76 76 VAL N N 119.18 0.20 . 790 77 77 LEU H H 7.74 0.02 . 791 77 77 LEU HA H 4.14 0.02 . 792 77 77 LEU HB2 H 1.30 0.02 . 793 77 77 LEU HB3 H 1.95 0.02 . 794 77 77 LEU HG H 1.84 0.02 . 795 77 77 LEU HD1 H 0.92 0.02 . 796 77 77 LEU HD2 H 0.89 0.02 . 797 77 77 LEU CA C 58.18 0.20 . 798 77 77 LEU CB C 41.95 0.20 . 799 77 77 LEU CG C 27.40 0.20 . 800 77 77 LEU CD1 C 26.41 0.20 . 801 77 77 LEU CD2 C 23.65 0.20 . 802 77 77 LEU N N 121.44 0.20 . 803 78 78 VAL H H 8.32 0.02 . 804 78 78 VAL HA H 3.44 0.02 . 805 78 78 VAL HB H 1.83 0.02 . 806 78 78 VAL HG1 H 0.64 0.02 . 807 78 78 VAL HG2 H 0.93 0.02 . 808 78 78 VAL CA C 67.13 0.20 . 809 78 78 VAL CB C 31.31 0.20 . 810 78 78 VAL CG1 C 23.74 0.20 . 811 78 78 VAL CG2 C 22.75 0.20 . 812 78 78 VAL N N 119.22 0.20 . 813 79 79 ALA H H 9.00 0.02 . 814 79 79 ALA HA H 4.01 0.02 . 815 79 79 ALA HB H 1.41 0.02 . 816 79 79 ALA CA C 55.86 0.20 . 817 79 79 ALA CB C 17.96 0.20 . 818 79 79 ALA N N 124.78 0.20 . 819 80 80 ALA H H 8.24 0.02 . 820 80 80 ALA HA H 3.92 0.02 . 821 80 80 ALA HB H 1.46 0.02 . 822 80 80 ALA CA C 55.17 0.20 . 823 80 80 ALA CB C 17.48 0.20 . 824 80 80 ALA N N 121.76 0.20 . 825 81 81 LEU H H 7.92 0.02 . 826 81 81 LEU HA H 3.65 0.02 . 827 81 81 LEU HB2 H 1.04 0.02 . 828 81 81 LEU HB3 H 1.80 0.02 . 829 81 81 LEU HG H 1.62 0.02 . 830 81 81 LEU HD1 H 0.86 0.02 . 831 81 81 LEU HD2 H 0.81 0.02 . 832 81 81 LEU CA C 57.31 0.20 . 833 81 81 LEU CB C 40.65 0.20 . 834 81 81 LEU CG C 26.95 0.20 . 835 81 81 LEU CD1 C 27.59 0.20 . 836 81 81 LEU CD2 C 24.23 0.20 . 837 81 81 LEU N N 118.31 0.20 . 838 82 82 THR H H 8.12 0.02 . 839 82 82 THR HA H 3.71 0.02 . 840 82 82 THR HB H 4.59 0.02 . 841 82 82 THR HG2 H 1.21 0.02 . 842 82 82 THR CA C 68.77 0.20 . 843 82 82 THR CB C 67.42 0.20 . 844 82 82 THR CG2 C 21.83 0.20 . 845 82 82 THR N N 116.24 0.20 . 846 83 83 VAL H H 7.78 0.02 . 847 83 83 VAL HA H 3.03 0.02 . 848 83 83 VAL HB H 1.66 0.02 . 849 83 83 VAL HG1 H 0.38 0.02 . 850 83 83 VAL HG2 H 0.37 0.02 . 851 83 83 VAL CA C 64.95 0.20 . 852 83 83 VAL CB C 30.85 0.20 . 853 83 83 VAL CG1 C 22.07 0.20 . 854 83 83 VAL CG2 C 20.51 0.20 . 855 83 83 VAL N N 120.00 0.20 . 856 84 84 ALA H H 7.03 0.02 . 857 84 84 ALA HA H 4.49 0.02 . 858 84 84 ALA HB H 1.65 0.02 . 859 84 84 ALA CA C 53.59 0.20 . 860 84 84 ALA CB C 20.38 0.20 . 861 84 84 ALA N N 117.63 0.20 . 862 85 85 SNC H H 7.48 0.02 . 863 85 85 SNC N N 112.33 0.20 . 864 86 86 ASN H H 8.19 0.02 . 865 86 86 ASN HA H 4.59 0.02 . 866 86 86 ASN HB2 H 2.15 0.02 . 867 86 86 ASN HB3 H 2.73 0.02 . 868 86 86 ASN HD21 H 7.29 0.02 . 869 86 86 ASN HD22 H 5.87 0.02 . 870 86 86 ASN CA C 54.35 0.20 . 871 86 86 ASN CB C 42.58 0.20 . 872 86 86 ASN N N 117.84 0.20 . 873 86 86 ASN ND2 N 113.55 0.20 . 874 87 87 ASN H H 9.13 0.02 . 875 87 87 ASN HA H 4.23 0.02 . 876 87 87 ASN HB2 H 2.77 0.02 . 877 87 87 ASN HB3 H 2.77 0.02 . 878 87 87 ASN HD21 H 7.54 0.02 . 879 87 87 ASN HD22 H 6.87 0.02 . 880 87 87 ASN CA C 56.03 0.20 . 881 87 87 ASN CB C 38.27 0.20 . 882 87 87 ASN N N 124.81 0.20 . 883 87 87 ASN ND2 N 111.98 0.20 . 884 88 88 PHE H H 8.65 0.02 . 885 88 88 PHE HA H 4.09 0.02 . 886 88 88 PHE HB2 H 2.02 0.02 . 887 88 88 PHE HB3 H 3.17 0.02 . 888 88 88 PHE HD1 H 5.78 0.02 . 889 88 88 PHE HD2 H 5.78 0.02 . 890 88 88 PHE HE1 H 6.30 0.02 . 891 88 88 PHE HE2 H 6.30 0.02 . 892 88 88 PHE HZ H 6.69 0.02 . 893 88 88 PHE CA C 60.83 0.20 . 894 88 88 PHE CB C 39.31 0.20 . 895 88 88 PHE CD1 C 131.60 0.20 . 896 88 88 PHE CD2 C 131.60 0.20 . 897 88 88 PHE CE1 C 129.46 0.20 . 898 88 88 PHE CE2 C 129.46 0.20 . 899 88 88 PHE CZ C 128.19 0.20 . 900 88 88 PHE N N 120.68 0.20 . 901 89 89 PHE H H 7.41 0.02 . 902 89 89 PHE HA H 3.80 0.02 . 903 89 89 PHE HB2 H 2.87 0.02 . 904 89 89 PHE HB3 H 2.87 0.02 . 905 89 89 PHE HD1 H 7.25 0.02 . 906 89 89 PHE HD2 H 7.25 0.02 . 907 89 89 PHE HE1 H 6.93 0.02 . 908 89 89 PHE HE2 H 6.93 0.02 . 909 89 89 PHE HZ H 5.58 0.02 . 910 89 89 PHE CA C 58.91 0.20 . 911 89 89 PHE CB C 38.88 0.20 . 912 89 89 PHE CD1 C 132.91 0.20 . 913 89 89 PHE CD2 C 132.91 0.20 . 914 89 89 PHE CE1 C 130.43 0.20 . 915 89 89 PHE CE2 C 130.43 0.20 . 916 89 89 PHE CZ C 130.26 0.20 . 917 89 89 PHE N N 112.58 0.20 . 918 90 90 TRP H H 7.37 0.02 . 919 90 90 TRP HA H 4.59 0.02 . 920 90 90 TRP HB2 H 2.67 0.02 . 921 90 90 TRP HB3 H 3.51 0.02 . 922 90 90 TRP HD1 H 7.43 0.02 . 923 90 90 TRP HE1 H 10.46 0.02 . 924 90 90 TRP HE3 H 7.66 0.02 . 925 90 90 TRP HZ2 H 7.46 0.02 . 926 90 90 TRP HZ3 H 7.10 0.02 . 927 90 90 TRP HH2 H 7.17 0.02 . 928 90 90 TRP CA C 56.30 0.20 . 929 90 90 TRP CB C 31.18 0.20 . 930 90 90 TRP CD1 C 127.57 0.20 . 931 90 90 TRP CE3 C 120.28 0.20 . 932 90 90 TRP CZ2 C 114.39 0.20 . 933 90 90 TRP CZ3 C 121.50 0.20 . 934 90 90 TRP CH2 C 123.99 0.20 . 935 90 90 TRP N N 118.69 0.20 . 936 90 90 TRP NE1 N 129.26 0.20 . 937 91 91 GLU H H 7.82 0.02 . 938 91 91 GLU HA H 4.34 0.02 . 939 91 91 GLU HB2 H 1.90 0.02 . 940 91 91 GLU HB3 H 1.99 0.02 . 941 91 91 GLU HG2 H 2.25 0.02 . 942 91 91 GLU HG3 H 2.20 0.02 . 943 91 91 GLU CA C 56.47 0.20 . 944 91 91 GLU CB C 30.43 0.20 . 945 91 91 GLU CG C 35.96 0.20 . 946 91 91 GLU N N 121.38 0.20 . 947 92 92 ASN H H 8.56 0.02 . 948 92 92 ASN HA H 4.80 0.02 . 949 92 92 ASN HB2 H 2.71 0.02 . 950 92 92 ASN HB3 H 2.85 0.02 . 951 92 92 ASN HD21 H 7.54 0.02 . 952 92 92 ASN HD22 H 6.87 0.02 . 953 92 92 ASN CA C 53.54 0.20 . 954 92 92 ASN CB C 38.98 0.20 . 955 92 92 ASN N N 120.64 0.20 . 956 92 92 ASN ND2 N 112.94 0.20 . 957 93 93 SER H H 7.90 0.02 . 958 93 93 SER HA H 4.25 0.02 . 959 93 93 SER HB2 H 3.85 0.02 . 960 93 93 SER HB3 H 3.85 0.02 . 961 93 93 SER CA C 59.98 0.20 . 962 93 93 SER CB C 64.72 0.20 . 963 93 93 SER N N 121.59 0.20 . stop_ save_