data_25299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone fold of Human Small Ubiquitin like Modifier protein-1 (SUMO-1) based on Prot3D-NMR approach. ; _BMRB_accession_number 25299 _BMRB_flat_file_name bmr25299.str _Entry_type original _Submission_date 2014-10-28 _Accession_date 2014-10-28 _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 Kumar Dinesh . . 2 jaiswal Nancy . . 3 raikwal Nisha . . 4 Shukla Vaibhav . . 5 Arora Ashish . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 383 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-01 original author . stop_ _Original_release_date 2014-12-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Prot3DNMR: A simple and swift NMR strategy for Three-Dimentional structutral determination of proteins.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Dinesh . . 2 jaiswal Nancy . . 3 raikwal Nisha . . 4 Shukla Vaibhav Kumar . 5 Arora Ashish . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Small Ubiquitin like Modifier protein-1 (SUMO-1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11149.640 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MSDQEAKPSTEDLGDKKEGE YIKLKVIGQDSSEIHFKVKM TTHLKKLKESYCQRQGVPMN SLRFLFEGQRIADNHTPKEL GMEEEDVIEVYQEQTGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 MET 2 5 SER 3 6 ASP 4 7 GLN 5 8 GLU 6 9 ALA 7 10 LYS 8 11 PRO 9 12 SER 10 13 THR 11 14 GLU 12 15 ASP 13 16 LEU 14 17 GLY 15 18 ASP 16 19 LYS 17 20 LYS 18 21 GLU 19 22 GLY 20 23 GLU 21 24 TYR 22 25 ILE 23 26 LYS 24 27 LEU 25 28 LYS 26 29 VAL 27 30 ILE 28 31 GLY 29 32 GLN 30 33 ASP 31 34 SER 32 35 SER 33 36 GLU 34 37 ILE 35 38 HIS 36 39 PHE 37 40 LYS 38 41 VAL 39 42 LYS 40 43 MET 41 44 THR 42 45 THR 43 46 HIS 44 47 LEU 45 48 LYS 46 49 LYS 47 50 LEU 48 51 LYS 49 52 GLU 50 53 SER 51 54 TYR 52 55 CYS 53 56 GLN 54 57 ARG 55 58 GLN 56 59 GLY 57 60 VAL 58 61 PRO 59 62 MET 60 63 ASN 61 64 SER 62 65 LEU 63 66 ARG 64 67 PHE 65 68 LEU 66 69 PHE 67 70 GLU 68 71 GLY 69 72 GLN 70 73 ARG 71 74 ILE 72 75 ALA 73 76 ASP 74 77 ASN 75 78 HIS 76 79 THR 77 80 PRO 78 81 LYS 79 82 GLU 80 83 LEU 81 84 GLY 82 85 MET 83 86 GLU 84 87 GLU 85 88 GLU 86 89 ASP 87 90 VAL 88 91 ILE 89 92 GLU 90 93 VAL 91 94 TYR 92 95 GLN 93 96 GLU 94 97 GLN 95 98 THR 96 99 GLY 97 100 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 16611 SUMO1 100.00 97 100.00 100.00 1.26e-63 BMRB 17536 SUMO1 100.00 97 100.00 100.00 1.26e-63 PDB 1A5R "Structure Determination Of The Small Ubiquitin-Related Modifier Sumo-1, Nmr, 10 Structures" 100.00 103 100.00 100.00 1.56e-63 PDB 1TGZ "Structure Of Human Senp2 In Complex With Sumo-1" 82.47 80 100.00 100.00 1.32e-50 PDB 1WYW "Crystal Structure Of Sumo1-Conjugated Thymine Dna Glycosylase" 100.00 97 100.00 100.00 1.26e-63 PDB 1Y8R "Sumo E1 Activating Enzyme Sae1-Sae2-Sumo1-Mg-Atp Complex" 100.00 97 100.00 100.00 1.26e-63 PDB 1Z5S "Crystal Structure Of A Complex Between Ubc9, Sumo-1, Rangap1 And Nup358RANBP2" 82.47 82 100.00 100.00 1.49e-50 PDB 2ASQ "Solution Structure Of Sumo-1 In Complex With A Sumo-Binding Motif (Sbm)" 100.00 97 100.00 100.00 1.26e-63 PDB 2BF8 "Crystal Structure Of Sumo Modified Ubiquitin Conjugating Enzyme E2-25k" 79.38 77 100.00 100.00 1.44e-48 PDB 2G4D "Crystal Structure Of Human Senp1 Mutant (C603s) In Complex With Sumo-1" 80.41 78 100.00 100.00 3.30e-49 PDB 2IO2 "Crystal Structure Of Human Senp2 In Complex With Rangap1-sumo-1" 82.47 82 100.00 100.00 1.49e-50 PDB 2IY0 "Senp1 (Mutant) Sumo1 Rangap" 80.41 82 100.00 100.00 2.78e-49 PDB 2IY1 "Senp1 (Mutant) Full Length Sumo1" 80.41 83 100.00 100.00 3.56e-49 PDB 2KQS "Phosphorylation Of Sumo-interacting Motif By Ck2 Enhances Daxx Sumo Binding Activity" 100.00 99 100.00 100.00 1.52e-63 PDB 2LAS "Molecular Determinants Of Paralogue-Specific Sumo-Sim Recognition" 80.41 78 100.00 100.00 3.30e-49 PDB 2MW5 "Backbone Fold Of Human Small Ubiquitin Like Modifier Protein-1 (sumo- 1) Based On Prot3d-nmr Approach" 100.00 97 100.00 100.00 1.26e-63 PDB 2PE6 "Non-Covalent Complex Between Human Sumo-1 And Human Ubc9" 100.00 97 100.00 100.00 1.26e-63 PDB 2UYZ "Non-Covalent Complex Between Ubc9 And Sumo1" 80.41 79 100.00 100.00 3.01e-49 PDB 2VRR "Structure Of Sumo Modified Ubc9" 80.41 79 100.00 100.00 3.01e-49 PDB 3KYC "Human Sumo E1 Complex With A Sumo1-Amp Mimic" 100.00 97 98.97 98.97 1.35e-62 PDB 3KYD "Human Sumo E1~sumo1-amp Tetrahedral Intermediate Mimic" 98.97 115 98.96 98.96 9.27e-62 PDB 3RZW "Crystal Structure Of The Monobody Ysmb-9 Bound To Human Sumo1" 100.00 99 98.97 98.97 1.64e-62 PDB 3UIP "Complex Between Human Rangap1-sumo1, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 82.47 80 100.00 100.00 1.32e-50 PDB 4WJN "Crystal Structure Of Sumo1 In Complex With Phosphorylated Pml" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJO "Crystal Structure Of Sumo1 In Complex With Pml" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJP "Crystal Structure Of Sumo1 In Complex With Phosphorylated Daxx" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJQ "Crystal Structure Of Sumo1 In Complex With Daxx" 83.51 83 98.77 98.77 3.87e-50 DBJ BAB22172 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAB27379 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAB93477 "ubiquitin-homology domain protein PIC1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAC40739 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAE35024 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAA67898 "SMT3C protein [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAG31129 "hypothetical protein RCJMB04_2j18 [Gallus gallus]" 100.00 101 97.94 97.94 2.64e-62 EMBL CAG46944 "UBL1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAG46953 "UBL1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAH92616 "hypothetical protein [Pongo abelii]" 100.00 101 100.00 100.00 1.04e-63 GB AAB39999 "sentrin [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAB40388 "ubiquitin-homology domain protein PIC1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAB40390 "gap modifying protein 1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAC39959 "ubiquitin-homology domain protein [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 GB AAC50733 "similar to ubiquitin and to yeast Smt3p (suppressor of MIF2); Method: conceptual translation supplied by author [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001005781 "small ubiquitin-related modifier 1 isoform a precursor [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001005782 "small ubiquitin-related modifier 1 isoform b precursor [Homo sapiens]" 71.13 76 100.00 100.00 9.67e-43 REF NP_001009672 "small ubiquitin-related modifier 1 precursor [Rattus norvegicus]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001030535 "small ubiquitin-related modifier 1 precursor [Bos taurus]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001106146 "small ubiquitin-related modifier 1 precursor [Sus scrofa]" 100.00 101 100.00 100.00 1.04e-63 SP A7WLH8 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.04e-63 SP P63165 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=GAP-modifying protein 1; Short=GMP1; AltName: Ful" 100.00 101 100.00 100.00 1.04e-63 SP P63166 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=SMT3 homolog 3; AltName: Full=Ubiquitin-homology " 100.00 101 100.00 100.00 1.04e-63 SP Q2EF74 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.13e-63 SP Q5E9D1 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.04e-63 TPG DAA32560 "TPA: small ubiquitin-related modifier 1 precursor [Bos taurus]" 100.00 101 100.00 100.00 1.04e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli 'BL21 Lambda DE3' pQE80L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1mM 13C-15N labelled protein Sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity 0.9 mM 0.8 1 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 200 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 9.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . 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_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; pH 6.5 298K 200mM Salt ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 200 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D HNCO' '3D HNCA' '3D H(CCO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 _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 4 1 MET H H 8.568 0.020 1 2 4 1 MET HA H 4.522 0.020 1 3 4 1 MET HB2 H 2.042 0.020 1 4 4 1 MET HB3 H 2.042 0.020 1 5 4 1 MET HG2 H 2.593 0.020 1 6 4 1 MET HG3 H 2.593 0.020 1 7 4 1 MET C C 176.129 0.3 1 8 4 1 MET CA C 55.701 0.3 1 9 4 1 MET CB C 32.645 0.3 1 10 4 1 MET N N 122.314 0.3 1 11 5 2 SER H H 8.339 0.020 1 12 5 2 SER HA H 4.435 0.020 1 13 5 2 SER HB2 H 3.884 0.020 1 14 5 2 SER HB3 H 3.884 0.020 1 15 5 2 SER C C 175.527 0.3 1 16 5 2 SER CA C 58.538 0.3 1 17 5 2 SER CB C 63.767 0.3 1 18 5 2 SER N N 116.253 0.3 1 19 6 3 ASP H H 8.374 0.020 1 20 6 3 ASP HA H 4.609 0.020 1 21 6 3 ASP HB2 H 2.724 0.020 1 22 6 3 ASP HB3 H 2.724 0.020 1 23 6 3 ASP C C 175.984 0.3 1 24 6 3 ASP CA C 54.709 0.3 1 25 6 3 ASP CB C 40.938 0.3 1 26 6 3 ASP N N 122.167 0.3 1 27 7 4 GLN H H 8.246 0.020 1 28 7 4 GLN HA H 4.333 0.020 1 29 7 4 GLN HB2 H 1.970 0.020 1 30 7 4 GLN HB3 H 1.970 0.020 1 31 7 4 GLN HG2 H 2.376 0.020 1 32 7 4 GLN HG3 H 2.376 0.020 1 33 7 4 GLN C C 175.647 0.3 1 34 7 4 GLN CA C 56.030 0.3 1 35 7 4 GLN CB C 29.352 0.3 1 36 7 4 GLN CG C 33.787 0.3 1 37 7 4 GLN N N 119.425 0.3 1 38 8 5 GLU H H 8.292 0.020 1 39 8 5 GLU HA H 4.260 0.020 1 40 8 5 GLU HB2 H 1.934 0.020 1 41 8 5 GLU HB3 H 1.934 0.020 1 42 8 5 GLU HG2 H 2.268 0.020 1 43 8 5 GLU HG3 H 2.268 0.020 1 44 8 5 GLU C C 175.671 0.3 1 45 8 5 GLU CA C 56.413 0.3 1 46 8 5 GLU CB C 30.257 0.3 1 47 8 5 GLU CG C 36.322 0.3 1 48 8 5 GLU N N 121.318 0.3 1 49 9 6 ALA H H 8.256 0.020 1 50 9 6 ALA HA H 4.304 0.020 1 51 9 6 ALA HB H 1.375 0.020 1 52 9 6 ALA C C 176.900 0.3 1 53 9 6 ALA CA C 52.340 0.3 1 54 9 6 ALA CB C 19.157 0.3 1 55 9 6 ALA N N 125.112 0.3 1 56 10 7 LYS H H 8.304 0.020 1 57 10 7 LYS HA H 4.624 0.020 1 58 10 7 LYS HB2 H 1.752 0.020 1 59 10 7 LYS HB3 H 1.752 0.020 1 60 10 7 LYS HG2 H 1.491 0.020 1 61 10 7 LYS HG3 H 1.491 0.020 1 62 10 7 LYS HE2 H 3.014 0.020 1 63 10 7 LYS HE3 H 3.014 0.020 1 64 10 7 LYS CA C 54.024 0.3 1 65 10 7 LYS CB C 32.507 0.3 1 66 10 7 LYS CG C 24.496 0.3 1 67 10 7 LYS N N 122.022 0.3 1 68 11 8 PRO C C 176.611 0.3 1 69 11 8 PRO CA C 63.114 0.3 1 70 11 8 PRO CB C 32.158 0.3 1 71 11 8 PRO CG C 27.360 0.3 1 72 11 8 PRO CD C 50.714 0.3 1 73 12 9 SER H H 8.597 0.020 1 74 12 9 SER HA H 4.508 0.020 1 75 12 9 SER HB2 H 3.944 0.020 1 76 12 9 SER HB3 H 3.944 0.020 1 77 12 9 SER C C 174.635 0.3 1 78 12 9 SER CA C 58.109 0.3 1 79 12 9 SER CB C 63.719 0.3 1 80 12 9 SER N N 116.675 0.3 1 81 13 10 THR H H 8.257 0.020 1 82 13 10 THR HA H 4.362 0.020 1 83 13 10 THR HB H 3.811 0.020 1 84 13 10 THR HG2 H 1.216 0.020 1 85 13 10 THR C C 174.250 0.3 1 86 13 10 THR CA C 61.927 0.3 1 87 13 10 THR CB C 69.536 0.3 1 88 13 10 THR CG2 C 21.688 0.3 1 89 13 10 THR N N 115.633 0.3 1 90 14 11 GLU H H 8.390 0.020 1 91 14 11 GLU HA H 4.275 0.020 1 92 14 11 GLU HB2 H 1.912 0.020 1 93 14 11 GLU HB3 H 1.912 0.020 1 94 14 11 GLU HG2 H 2.231 0.020 1 95 14 11 GLU HG3 H 2.231 0.020 1 96 14 11 GLU C C 175.478 0.3 1 97 14 11 GLU CA C 56.605 0.3 1 98 14 11 GLU CB C 30.353 0.3 1 99 14 11 GLU CG C 36.237 0.3 1 100 14 11 GLU N N 122.868 0.3 1 101 15 12 ASP H H 8.420 0.020 1 102 15 12 ASP HA H 4.638 0.020 1 103 15 12 ASP HB2 H 2.709 0.020 1 104 15 12 ASP HB3 H 2.709 0.020 1 105 15 12 ASP C C 175.936 0.3 1 106 15 12 ASP CA C 54.153 0.3 1 107 15 12 ASP CB C 41.206 0.3 1 108 15 12 ASP N N 121.875 0.3 1 109 16 13 LEU H H 8.386 0.020 1 110 16 13 LEU HA H 4.348 0.020 1 111 16 13 LEU HB2 H 1.680 0.020 1 112 16 13 LEU HB3 H 1.680 0.020 1 113 16 13 LEU HD1 H 0.882 0.020 1 114 16 13 LEU HD2 H 0.882 0.020 1 115 16 13 LEU C C 177.791 0.3 1 116 16 13 LEU CA C 55.211 0.3 1 117 16 13 LEU CB C 42.115 0.3 1 118 16 13 LEU CG C 26.817 0.3 1 119 16 13 LEU CD1 C 25.098 0.3 1 120 16 13 LEU CD2 C 23.106 0.3 1 121 16 13 LEU N N 123.427 0.3 1 122 17 14 GLY H H 8.478 0.020 1 123 17 14 GLY HA2 H 3.942 0.020 1 124 17 14 GLY HA3 H 3.942 0.020 1 125 17 14 GLY C C 173.623 0.3 1 126 17 14 GLY CA C 45.514 0.3 1 127 17 14 GLY N N 108.798 0.3 1 128 18 15 ASP H H 8.238 0.020 1 129 18 15 ASP HA H 4.406 0.020 1 130 18 15 ASP HB2 H 2.666 0.020 1 131 18 15 ASP HB3 H 2.666 0.020 1 132 18 15 ASP C C 176.057 0.3 1 133 18 15 ASP CA C 54.292 0.3 1 134 18 15 ASP CB C 41.126 0.3 1 135 18 15 ASP N N 120.345 0.3 1 136 19 16 LYS H H 8.310 0.020 1 137 19 16 LYS HA H 4.347 0.020 1 138 19 16 LYS HB2 H 1.738 0.020 1 139 19 16 LYS HB3 H 1.738 0.020 1 140 19 16 LYS HG2 H 1.477 0.020 1 141 19 16 LYS HG3 H 1.477 0.020 1 142 19 16 LYS HE2 H 3.014 0.020 1 143 19 16 LYS HE3 H 3.014 0.020 1 144 19 16 LYS C C 176.370 0.3 1 145 19 16 LYS CA C 56.264 0.3 1 146 19 16 LYS CB C 32.520 0.3 1 147 19 16 LYS CG C 24.645 0.3 1 148 19 16 LYS CD C 28.990 0.3 1 149 19 16 LYS N N 121.168 0.3 1 150 20 17 LYS H H 8.374 0.020 1 151 20 17 LYS HA H 4.319 0.020 1 152 20 17 LYS HB2 H 1.781 0.020 1 153 20 17 LYS HB3 H 1.781 0.020 1 154 20 17 LYS HG2 H 1.448 0.020 1 155 20 17 LYS HG3 H 1.448 0.020 1 156 20 17 LYS HE2 H 3.014 0.020 1 157 20 17 LYS HE3 H 3.014 0.020 1 158 20 17 LYS C C 176.394 0.3 1 159 20 17 LYS CA C 56.418 0.3 1 160 20 17 LYS CB C 32.520 0.3 1 161 20 17 LYS CG C 24.826 0.3 1 162 20 17 LYS CD C 28.899 0.3 1 163 20 17 LYS N N 122.016 0.3 1 164 21 18 GLU H H 8.504 0.020 1 165 21 18 GLU HA H 4.319 0.020 1 166 21 18 GLU HB2 H 2.013 0.020 1 167 21 18 GLU HB3 H 2.013 0.020 1 168 21 18 GLU HG2 H 2.318 0.020 1 169 21 18 GLU HG3 H 2.318 0.020 1 170 21 18 GLU C C 176.514 0.3 1 171 21 18 GLU CA C 56.828 0.3 1 172 21 18 GLU CB C 30.076 0.3 1 173 21 18 GLU CG C 36.231 0.3 1 174 21 18 GLU N N 121.742 0.3 1 175 22 19 GLY H H 8.457 0.020 1 176 22 19 GLY HA2 H 3.985 0.020 1 177 22 19 GLY HA3 H 3.985 0.020 1 178 22 19 GLY C C 173.069 0.3 1 179 22 19 GLY CA C 45.249 0.3 1 180 22 19 GLY N N 109.504 0.3 1 181 23 20 GLU H H 8.262 0.020 1 182 23 20 GLU HA H 4.261 0.020 1 183 23 20 GLU HB2 H 1.984 0.020 1 184 23 20 GLU HB3 H 1.984 0.020 1 185 23 20 GLU HG2 H 2.274 0.020 1 186 23 20 GLU HG3 H 2.274 0.020 1 187 23 20 GLU C C 173.912 0.3 1 188 23 20 GLU CA C 56.669 0.3 1 189 23 20 GLU CB C 30.833 0.3 1 190 23 20 GLU CG C 36.492 0.3 1 191 23 20 GLU N N 119.664 0.3 1 192 24 21 TYR H H 8.355 0.020 1 193 24 21 TYR HA H 5.117 0.020 1 194 24 21 TYR HB2 H 2.825 0.020 1 195 24 21 TYR HB3 H 2.825 0.020 1 196 24 21 TYR C C 175.310 0.3 1 197 24 21 TYR CA C 57.383 0.3 1 198 24 21 TYR CB C 41.585 0.3 1 199 24 21 TYR N N 119.210 0.3 1 200 25 22 ILE H H 9.202 0.020 1 201 25 22 ILE HA H 4.827 0.020 1 202 25 22 ILE HB H 2.419 0.020 1 203 25 22 ILE C C 173.060 0.3 1 204 25 22 ILE CA C 59.745 0.3 1 205 25 22 ILE CB C 42.839 0.3 1 206 25 22 ILE CG1 C 26.231 0.3 1 207 25 22 ILE CG2 C 17.802 0.3 1 208 25 22 ILE CD1 C 14.796 0.3 1 209 25 22 ILE N N 116.730 0.3 1 210 26 23 LYS H H 8.622 0.020 1 211 26 23 LYS HA H 4.696 0.020 1 212 26 23 LYS HB2 H 2.390 0.020 1 213 26 23 LYS HB3 H 2.390 0.020 1 214 26 23 LYS HE2 H 3.014 0.020 1 215 26 23 LYS HE3 H 3.014 0.020 1 216 26 23 LYS C C 175.118 0.3 1 217 26 23 LYS CA C 55.041 0.3 1 218 26 23 LYS CB C 33.584 0.3 1 219 26 23 LYS CG C 25.098 0.3 1 220 26 23 LYS CD C 29.171 0.3 1 221 26 23 LYS CE C 41.538 0.3 1 222 26 23 LYS N N 123.966 0.3 1 223 27 24 LEU H H 8.987 0.020 1 224 27 24 LEU C C 175.478 0.3 1 225 27 24 LEU CA C 52.900 0.3 1 226 27 24 LEU CB C 46.721 0.3 1 227 27 24 LEU CG C 26.454 0.3 1 228 27 24 LEU N N 124.075 0.3 1 229 28 25 LYS H H 8.657 0.020 1 230 28 25 LYS C C 173.695 0.3 1 231 28 25 LYS CA C 55.010 0.3 1 232 28 25 LYS CB C 34.955 0.3 1 233 28 25 LYS CG C 24.769 0.3 1 234 28 25 LYS CD C 29.623 0.3 1 235 28 25 LYS CE C 41.895 0.3 1 236 28 25 LYS N N 120.606 0.3 1 237 29 26 VAL H H 9.149 0.020 1 238 29 26 VAL HA H 5.088 0.020 1 239 29 26 VAL HB H 2.231 0.020 1 240 29 26 VAL HG1 H 0.897 0.020 1 241 29 26 VAL HG2 H 0.897 0.020 1 242 29 26 VAL C C 175.695 0.3 1 243 29 26 VAL CA C 61.182 0.3 1 244 29 26 VAL CB C 32.339 0.3 1 245 29 26 VAL CG1 C 23.056 0.3 1 246 29 26 VAL CG2 C 22.094 0.3 1 247 29 26 VAL N N 123.987 0.3 1 248 30 27 ILE H H 9.090 0.020 1 249 30 27 ILE HA H 5.030 0.020 1 250 30 27 ILE HB H 1.796 0.020 1 251 30 27 ILE HD1 H 0.984 0.020 1 252 30 27 ILE C C 175.551 0.3 1 253 30 27 ILE CA C 59.870 0.3 1 254 30 27 ILE CB C 39.893 0.3 1 255 30 27 ILE CG1 C 27.451 0.3 1 256 30 27 ILE CG2 C 17.034 0.3 1 257 30 27 ILE CD1 C 13.488 0.3 1 258 30 27 ILE N N 127.926 0.3 1 259 31 28 GLY H H 8.516 0.020 1 260 31 28 GLY HA2 H 3.768 0.020 1 261 31 28 GLY HA3 H 3.768 0.020 1 262 31 28 GLY C C 175.093 0.3 1 263 31 28 GLY CA C 44.070 0.3 1 264 31 28 GLY N N 113.156 0.3 1 265 32 29 GLN H H 8.768 0.020 1 266 32 29 GLN HA H 4.159 0.020 1 267 32 29 GLN HB2 H 2.086 0.020 1 268 32 29 GLN HB3 H 2.086 0.020 1 269 32 29 GLN HG2 H 2.419 0.020 1 270 32 29 GLN HG3 H 2.419 0.020 1 271 32 29 GLN C C 175.647 0.3 1 272 32 29 GLN CA C 57.837 0.3 1 273 32 29 GLN CB C 28.734 0.3 1 274 32 29 GLN CG C 34.560 0.3 1 275 32 29 GLN N N 120.338 0.3 1 276 33 30 ASP H H 8.398 0.020 1 277 33 30 ASP HA H 4.580 0.020 1 278 33 30 ASP HB2 H 2.999 0.020 2 279 33 30 ASP HB3 H 2.666 0.020 2 280 33 30 ASP C C 176.032 0.3 1 281 33 30 ASP CA C 53.418 0.3 1 282 33 30 ASP CB C 39.852 0.3 1 283 33 30 ASP N N 118.307 0.3 1 284 34 31 SER H H 8.040 0.020 1 285 34 31 SER HA H 4.087 0.020 1 286 34 31 SER C C 173.159 0.3 1 287 34 31 SER CA C 60.488 0.3 1 288 34 31 SER CB C 62.129 0.3 1 289 34 31 SER N N 111.037 0.3 1 290 35 32 SER H H 8.105 0.020 1 291 35 32 SER C C 173.159 0.3 1 292 35 32 SER CA C 58.806 0.3 1 293 35 32 SER CB C 63.998 0.3 1 294 35 32 SER N N 117.267 0.3 1 295 36 33 GLU H H 8.614 0.020 1 296 36 33 GLU HA H 5.146 0.020 1 297 36 33 GLU HB2 H 2.028 0.020 1 298 36 33 GLU HB3 H 2.028 0.020 1 299 36 33 GLU HG2 H 2.245 0.020 1 300 36 33 GLU HG3 H 2.245 0.020 1 301 36 33 GLU C C 174.881 0.3 1 302 36 33 GLU CA C 55.370 0.3 1 303 36 33 GLU CB C 32.485 0.3 1 304 36 33 GLU CG C 36.100 0.3 1 305 36 33 GLU N N 121.678 0.3 1 306 37 34 ILE H H 8.707 0.020 1 307 37 34 ILE HA H 4.449 0.020 1 308 37 34 ILE HB H 1.919 0.020 1 309 37 34 ILE C C 174.129 0.3 1 310 37 34 ILE CA C 60.106 0.3 1 311 37 34 ILE CB C 41.028 0.3 1 312 37 34 ILE CG1 C 27.414 0.3 1 313 37 34 ILE CG2 C 18.568 0.3 1 314 37 34 ILE CD1 C 12.844 0.3 1 315 37 34 ILE N N 124.257 0.3 1 316 38 35 HIS H H 8.688 0.020 1 317 38 35 HIS C C 174.347 0.3 1 318 38 35 HIS CA C 54.623 0.3 1 319 38 35 HIS CB C 32.199 0.3 1 320 38 35 HIS N N 125.315 0.3 1 321 39 36 PHE H H 9.123 0.020 1 322 39 36 PHE C C 173.575 0.3 1 323 39 36 PHE CA C 57.061 0.3 1 324 39 36 PHE CB C 44.468 0.3 1 325 39 36 PHE N N 119.811 0.3 1 326 40 37 LYS H H 8.797 0.020 1 327 40 37 LYS HA H 5.320 0.020 1 328 40 37 LYS HD2 H 1.651 0.020 1 329 40 37 LYS HD3 H 1.651 0.020 1 330 40 37 LYS CA C 55.551 0.3 1 331 40 37 LYS CB C 33.769 0.3 1 332 40 37 LYS CG C 25.279 0.3 1 333 40 37 LYS CD C 29.338 0.3 1 334 40 37 LYS N N 123.608 0.3 1 335 41 38 VAL H H 9.154 0.020 1 336 41 38 VAL HA H 4.986 0.020 1 337 41 38 VAL HB H 2.202 0.020 1 338 41 38 VAL HG1 H 0.752 0.020 1 339 41 38 VAL HG2 H 0.752 0.020 1 340 41 38 VAL C C 173.864 0.3 1 341 41 38 VAL CA C 58.442 0.3 1 342 41 38 VAL CB C 35.616 0.3 1 343 41 38 VAL CG1 C 22.285 0.3 1 344 41 38 VAL CG2 C 19.715 0.3 1 345 41 38 VAL N N 119.542 0.3 1 346 42 39 LYS H H 8.596 0.020 1 347 42 39 LYS HA H 4.580 0.020 1 348 42 39 LYS HG2 H 1.803 0.020 1 349 42 39 LYS HG3 H 1.803 0.020 1 350 42 39 LYS C C 178.875 0.3 1 351 42 39 LYS CA C 56.358 0.3 1 352 42 39 LYS CB C 33.043 0.3 1 353 42 39 LYS CG C 26.337 0.3 1 354 42 39 LYS CD C 29.644 0.3 1 355 42 39 LYS CE C 40.814 0.3 1 356 42 39 LYS N N 122.112 0.3 1 357 43 40 MET H H 8.574 0.020 1 358 43 40 MET HA H 4.145 0.020 1 359 43 40 MET HG2 H 3.043 0.020 1 360 43 40 MET HG3 H 3.043 0.020 1 361 43 40 MET C C 176.131 0.3 1 362 43 40 MET CA C 57.384 0.3 1 363 43 40 MET CB C 32.289 0.3 1 364 43 40 MET CG C 31.566 0.3 1 365 43 40 MET N N 119.486 0.3 1 366 44 41 THR H H 7.021 0.020 1 367 44 41 THR HA H 4.362 0.020 1 368 44 41 THR C C 174.057 0.3 1 369 44 41 THR CA C 60.111 0.3 1 370 44 41 THR CB C 68.791 0.3 1 371 44 41 THR CG2 C 21.764 0.3 1 372 44 41 THR N N 99.798 0.3 1 373 45 42 THR H H 7.273 0.020 1 374 45 42 THR HA H 4.188 0.020 1 375 45 42 THR HG2 H 1.361 0.020 1 376 45 42 THR C C 173.535 0.3 1 377 45 42 THR CA C 63.257 0.3 1 378 45 42 THR CB C 69.690 0.3 1 379 45 42 THR CG2 C 22.441 0.3 1 380 45 42 THR N N 120.743 0.3 1 381 46 43 HIS H H 8.797 0.020 1 382 46 43 HIS HA H 4.798 0.020 1 383 46 43 HIS HB2 H 3.271 0.020 1 384 46 43 HIS HB3 H 3.271 0.020 1 385 46 43 HIS C C 177.888 0.3 1 386 46 43 HIS CA C 56.136 0.3 1 387 46 43 HIS CB C 29.442 0.3 1 388 46 43 HIS N N 125.685 0.3 1 389 47 44 LEU H H 9.372 0.020 1 390 47 44 LEU HA H 4.029 0.020 1 391 47 44 LEU HB2 H 2.144 0.020 1 392 47 44 LEU HB3 H 2.144 0.020 1 393 47 44 LEU HG H 1.114 0.020 1 394 47 44 LEU C C 176.800 0.3 1 395 47 44 LEU CA C 55.963 0.3 1 396 47 44 LEU CB C 40.936 0.3 1 397 47 44 LEU CG C 30.015 0.3 1 398 47 44 LEU CD1 C 26.299 0.3 1 399 47 44 LEU CD2 C 23.920 0.3 1 400 47 44 LEU N N 124.554 0.3 1 401 48 45 LYS H H 8.609 0.020 1 402 48 45 LYS HA H 5.146 0.020 1 403 48 45 LYS HB2 H 2.231 0.020 1 404 48 45 LYS HB3 H 2.231 0.020 1 405 48 45 LYS HG2 H 1.999 0.020 1 406 48 45 LYS HG3 H 1.999 0.020 1 407 48 45 LYS C C 176.418 0.3 1 408 48 45 LYS CA C 60.578 0.3 1 409 48 45 LYS CB C 33.242 0.3 1 410 48 45 LYS CG C 24.859 0.3 1 411 48 45 LYS CD C 29.831 0.3 1 412 48 45 LYS N N 121.456 0.3 1 413 49 46 LYS H H 7.627 0.020 1 414 49 46 LYS HA H 4.130 0.020 1 415 49 46 LYS HB2 H 1.854 0.020 1 416 49 46 LYS HB3 H 1.854 0.020 1 417 49 46 LYS HZ H 7.016 0.020 1 418 49 46 LYS C C 178.635 0.3 1 419 49 46 LYS CA C 58.713 0.3 1 420 49 46 LYS CB C 31.756 0.3 1 421 49 46 LYS CG C 25.131 0.3 1 422 49 46 LYS CD C 28.443 0.3 1 423 49 46 LYS N N 114.215 0.3 1 424 50 47 LEU H H 6.790 0.020 1 425 50 47 LEU HA H 3.695 0.020 1 426 50 47 LEU HB2 H 1.462 0.020 1 427 50 47 LEU HB3 H 1.462 0.020 1 428 50 47 LEU HD1 H 0.607 0.020 1 429 50 47 LEU HD2 H 0.607 0.020 1 430 50 47 LEU C C 177.117 0.3 1 431 50 47 LEU CA C 58.549 0.3 1 432 50 47 LEU CB C 41.836 0.3 1 433 50 47 LEU CG C 26.858 0.3 1 434 50 47 LEU CD1 C 24.192 0.3 1 435 50 47 LEU N N 121.526 0.3 1 436 51 48 LYS H H 7.581 0.020 1 437 51 48 LYS HA H 4.463 0.020 1 438 51 48 LYS C C 178.273 0.3 1 439 51 48 LYS CA C 59.874 0.3 1 440 51 48 LYS CB C 30.342 0.3 1 441 51 48 LYS CG C 23.118 0.3 1 442 51 48 LYS CD C 26.962 0.3 1 443 51 48 LYS CE C 43.396 0.3 1 444 51 48 LYS N N 118.074 0.3 1 445 52 49 GLU H H 8.520 0.020 1 446 52 49 GLU HA H 3.985 0.020 1 447 52 49 GLU HB2 H 2.129 0.020 1 448 52 49 GLU HB3 H 2.129 0.020 1 449 52 49 GLU HG2 H 2.477 0.020 1 450 52 49 GLU HG3 H 2.477 0.020 1 451 52 49 GLU C C 178.996 0.3 1 452 52 49 GLU CA C 59.648 0.3 1 453 52 49 GLU CB C 29.985 0.3 1 454 52 49 GLU CG C 36.981 0.3 1 455 52 49 GLU N N 117.888 0.3 1 456 53 50 SER H H 7.981 0.020 1 457 53 50 SER HA H 4.319 0.020 1 458 53 50 SER HB2 H 4.043 0.020 1 459 53 50 SER HB3 H 4.043 0.020 1 460 53 50 SER C C 176.755 0.3 1 461 53 50 SER CA C 62.118 0.3 1 462 53 50 SER CB C 63.273 0.3 1 463 53 50 SER N N 115.472 0.3 1 464 54 51 TYR H H 8.867 0.020 1 465 54 51 TYR HA H 4.478 0.020 1 466 54 51 TYR HB2 H 2.347 0.020 1 467 54 51 TYR HB3 H 2.347 0.020 1 468 54 51 TYR C C 176.948 0.3 1 469 54 51 TYR CA C 63.581 0.3 1 470 54 51 TYR CB C 38.584 0.3 1 471 54 51 TYR N N 122.429 0.3 1 472 55 52 CYS H H 8.689 0.020 1 473 55 52 CYS HA H 3.971 0.020 1 474 55 52 CYS C C 176.876 0.3 1 475 55 52 CYS CA C 65.025 0.3 1 476 55 52 CYS CB C 33.852 0.3 1 477 55 52 CYS N N 117.257 0.3 1 478 56 53 GLN H H 8.347 0.020 1 479 56 53 GLN HA H 4.145 0.020 1 480 56 53 GLN HB2 H 2.274 0.020 1 481 56 53 GLN HB3 H 2.274 0.020 1 482 56 53 GLN HG2 H 2.840 0.020 1 483 56 53 GLN HG3 H 2.840 0.020 1 484 56 53 GLN C C 178.635 0.3 1 485 56 53 GLN CA C 58.933 0.3 1 486 56 53 GLN CB C 28.266 0.3 1 487 56 53 GLN CG C 33.968 0.3 1 488 56 53 GLN N N 119.033 0.3 1 489 57 54 ARG H H 8.046 0.020 1 490 57 54 ARG HA H 4.058 0.020 1 491 57 54 ARG HB2 H 1.926 0.020 1 492 57 54 ARG HB3 H 1.926 0.020 1 493 57 54 ARG HD2 H 3.086 0.020 1 494 57 54 ARG HD3 H 3.086 0.020 1 495 57 54 ARG C C 177.912 0.3 1 496 57 54 ARG CA C 58.650 0.3 1 497 57 54 ARG CB C 29.700 0.3 1 498 57 54 ARG CG C 27.070 0.3 1 499 57 54 ARG CD C 43.277 0.3 1 500 57 54 ARG N N 119.910 0.3 1 501 58 55 GLN H H 7.866 0.020 1 502 58 55 GLN HA H 4.304 0.020 1 503 58 55 GLN HB2 H 1.651 0.020 1 504 58 55 GLN HB3 H 1.651 0.020 1 505 58 55 GLN HG2 H 2.100 0.020 1 506 58 55 GLN HG3 H 2.100 0.020 1 507 58 55 GLN C C 176.057 0.3 1 508 58 55 GLN CA C 55.323 0.3 1 509 58 55 GLN CB C 29.810 0.3 1 510 58 55 GLN CG C 33.063 0.3 1 511 58 55 GLN N N 114.130 0.3 1 512 59 56 GLY H H 7.976 0.020 1 513 59 56 GLY HA2 H 3.913 0.020 1 514 59 56 GLY HA3 H 3.913 0.020 1 515 59 56 GLY C C 174.442 0.3 1 516 59 56 GLY CA C 46.626 0.3 1 517 59 56 GLY N N 109.643 0.3 1 518 60 57 VAL H H 7.670 0.020 1 519 60 57 VAL HA H 4.957 0.020 1 520 60 57 VAL CA C 57.494 0.3 1 521 60 57 VAL CB C 32.950 0.3 1 522 60 57 VAL CG1 C 21.375 0.3 1 523 60 57 VAL CG2 C 18.773 0.3 1 524 60 57 VAL N N 112.094 0.3 1 525 61 58 PRO C C 178.680 0.3 1 526 61 58 PRO CA C 62.300 0.3 1 527 61 58 PRO CB C 32.639 0.3 1 528 61 58 PRO CG C 27.773 0.3 1 529 61 58 PRO CD C 51.076 0.3 1 530 62 59 MET H H 9.008 0.020 1 531 62 59 MET HA H 4.797 0.020 1 532 62 59 MET C C 177.068 0.3 1 533 62 59 MET CA C 58.426 0.3 1 534 62 59 MET CB C 32.472 0.3 1 535 62 59 MET CE C 17.599 0.3 1 536 62 59 MET N N 124.414 0.3 1 537 63 60 ASN H H 8.451 0.020 1 538 63 60 ASN HA H 4.696 0.020 1 539 63 60 ASN HB2 H 3.061 0.020 2 540 63 60 ASN HB3 H 2.916 0.020 2 541 63 60 ASN C C 175.286 0.3 1 542 63 60 ASN CA C 53.960 0.3 1 543 63 60 ASN CB C 37.227 0.3 1 544 63 60 ASN N N 113.031 0.3 1 545 64 61 SER H H 7.970 0.020 1 546 64 61 SER HA H 4.522 0.020 1 547 64 61 SER HB2 H 4.158 0.020 2 548 64 61 SER HB3 H 3.813 0.020 2 549 64 61 SER C C 172.997 0.3 1 550 64 61 SER CA C 59.459 0.3 1 551 64 61 SER CB C 64.834 0.3 1 552 64 61 SER N N 112.995 0.3 1 553 65 62 LEU H H 7.341 0.020 1 554 65 62 LEU HA H 5.130 0.020 1 555 65 62 LEU HG H 1.613 0.020 1 556 65 62 LEU HD1 H 0.846 0.020 1 557 65 62 LEU HD2 H 0.846 0.020 1 558 65 62 LEU C C 175.213 0.3 1 559 65 62 LEU CA C 53.531 0.3 1 560 65 62 LEU CB C 46.146 0.3 1 561 65 62 LEU CG C 27.053 0.3 1 562 65 62 LEU CD1 C 22.805 0.3 1 563 65 62 LEU CD2 C 21.884 0.3 1 564 65 62 LEU N N 120.891 0.3 1 565 66 63 ARG H H 8.974 0.020 1 566 66 63 ARG HA H 4.190 0.020 1 567 66 63 ARG HB2 H 1.527 0.020 1 568 66 63 ARG HB3 H 1.527 0.020 1 569 66 63 ARG C C 172.587 0.3 1 570 66 63 ARG CA C 54.557 0.3 1 571 66 63 ARG CB C 33.286 0.3 1 572 66 63 ARG CG C 26.874 0.3 1 573 66 63 ARG CD C 43.628 0.3 1 574 66 63 ARG N N 119.991 0.3 1 575 67 64 PHE H H 8.928 0.020 1 576 67 64 PHE HA H 4.957 0.020 1 577 67 64 PHE HB2 H 2.981 0.020 1 578 67 64 PHE HB3 H 2.981 0.020 1 579 67 64 PHE C C 173.744 0.3 1 580 67 64 PHE CA C 56.409 0.3 1 581 67 64 PHE CB C 40.773 0.3 1 582 67 64 PHE N N 122.487 0.3 1 583 68 65 LEU H H 9.751 0.020 1 584 68 65 LEU HA H 5.304 0.020 1 585 68 65 LEU HB2 H 1.324 0.020 1 586 68 65 LEU HB3 H 1.324 0.020 1 587 68 65 LEU HG H 1.859 0.020 1 588 68 65 LEU HD1 H 0.615 0.020 1 589 68 65 LEU HD2 H 0.615 0.020 1 590 68 65 LEU C C 175.526 0.3 1 591 68 65 LEU CA C 53.728 0.3 1 592 68 65 LEU CB C 46.344 0.3 1 593 68 65 LEU CG C 28.098 0.3 1 594 68 65 LEU CD1 C 25.387 0.3 1 595 68 65 LEU CD2 C 24.039 0.3 1 596 68 65 LEU N N 124.052 0.3 1 597 69 66 PHE H H 9.031 0.020 1 598 69 66 PHE HA H 5.217 0.020 1 599 69 66 PHE HB2 H 2.670 0.020 2 600 69 66 PHE HB3 H 2.829 0.020 2 601 69 66 PHE C C 174.539 0.3 1 602 69 66 PHE CA C 56.416 0.3 1 603 69 66 PHE CB C 41.945 0.3 1 604 69 66 PHE N N 119.373 0.3 1 605 70 67 GLU H H 9.409 0.020 1 606 70 67 GLU HA H 3.582 0.020 1 607 70 67 GLU HB2 H 1.382 0.020 1 608 70 67 GLU HG2 H 1.847 0.020 1 609 70 67 GLU HG3 H 1.847 0.020 1 610 70 67 GLU C C 176.365 0.3 1 611 70 67 GLU CA C 56.869 0.3 1 612 70 67 GLU CB C 26.910 0.3 1 613 70 67 GLU CG C 35.416 0.3 1 614 70 67 GLU N N 128.939 0.3 1 615 71 68 GLY H H 8.855 0.020 1 616 71 68 GLY HA2 H 4.117 0.020 2 617 71 68 GLY HA3 H 3.466 0.020 2 618 71 68 GLY C C 173.141 0.3 1 619 71 68 GLY CA C 45.367 0.3 1 620 71 68 GLY N N 103.124 0.3 1 621 72 69 GLN H H 8.023 0.020 1 622 72 69 GLN HA H 4.629 0.020 1 623 72 69 GLN HB2 H 2.129 0.020 1 624 72 69 GLN HB3 H 2.129 0.020 1 625 72 69 GLN HG2 H 2.376 0.020 1 626 72 69 GLN HG3 H 2.376 0.020 1 627 72 69 GLN C C 174.804 0.3 1 628 72 69 GLN CA C 53.820 0.3 1 629 72 69 GLN CB C 30.891 0.3 1 630 72 69 GLN CG C 33.581 0.3 1 631 72 69 GLN N N 120.532 0.3 1 632 73 70 ARG H H 8.844 0.020 1 633 73 70 ARG HA H 4.392 0.020 1 634 73 70 ARG HB2 H 1.774 0.020 2 635 73 70 ARG HB3 H 1.134 0.020 2 636 73 70 ARG C C 176.538 0.3 1 637 73 70 ARG CA C 57.284 0.3 1 638 73 70 ARG CB C 30.465 0.3 1 639 73 70 ARG CG C 28.113 0.3 1 640 73 70 ARG CD C 43.535 0.3 1 641 73 70 ARG N N 125.113 0.3 1 642 74 71 ILE H H 8.992 0.020 1 643 74 71 ILE HA H 4.537 0.020 1 644 74 71 ILE HB H 0.919 0.020 1 645 74 71 ILE HG12 H 1.584 0.020 1 646 74 71 ILE HG13 H 1.584 0.020 1 647 74 71 ILE CA C 61.150 0.3 1 648 74 71 ILE CB C 39.121 0.3 1 649 74 71 ILE CG1 C 27.671 0.3 1 650 74 71 ILE CG2 C 18.970 0.3 1 651 74 71 ILE CD1 C 15.383 0.3 1 652 74 71 ILE N N 126.660 0.3 1 653 75 72 ALA C C 177.623 0.3 1 654 75 72 ALA CA C 50.743 0.3 1 655 75 72 ALA CB C 18.447 0.3 1 656 76 73 ASP H H 8.787 0.020 1 657 76 73 ASP C C 175.743 0.3 1 658 76 73 ASP CA C 57.240 0.3 1 659 76 73 ASP CB C 40.148 0.3 1 660 76 73 ASP N N 120.484 0.3 1 661 77 74 ASN H H 7.784 0.020 1 662 77 74 ASN HA H 4.334 0.020 1 663 77 74 ASN HB2 H 2.641 0.020 1 664 77 74 ASN HB3 H 2.641 0.020 1 665 77 74 ASN C C 175.671 0.3 1 666 77 74 ASN CA C 51.974 0.3 1 667 77 74 ASN CB C 37.342 0.3 1 668 77 74 ASN N N 109.444 0.3 1 669 78 75 HIS H H 7.224 0.020 1 670 78 75 HIS HA H 4.942 0.020 1 671 78 75 HIS HB2 H 3.336 0.020 2 672 78 75 HIS HB3 H 2.815 0.020 2 673 78 75 HIS C C 175.189 0.3 1 674 78 75 HIS CA C 56.682 0.3 1 675 78 75 HIS CB C 33.541 0.3 1 676 78 75 HIS N N 119.768 0.3 1 677 79 76 THR H H 7.336 0.020 1 678 79 76 THR HA H 5.261 0.020 1 679 79 76 THR HG1 H 5.782 0.020 1 680 79 76 THR CA C 58.745 0.3 1 681 79 76 THR CB C 69.889 0.3 1 682 79 76 THR CG2 C 21.629 0.3 1 683 79 76 THR N N 108.230 0.3 1 684 80 77 PRO C C 178.056 0.3 1 685 80 77 PRO CA C 65.739 0.3 1 686 80 77 PRO CB C 32.701 0.3 1 687 80 77 PRO CG C 27.994 0.3 1 688 80 77 PRO N N 119.000 0.3 1 689 81 78 LYS H H 8.116 0.020 1 690 81 78 LYS HA H 3.958 0.020 1 691 81 78 LYS C C 178.900 0.3 1 692 81 78 LYS CA C 59.086 0.3 1 693 81 78 LYS CB C 32.882 0.3 1 694 81 78 LYS CG C 24.373 0.3 1 695 81 78 LYS CD C 29.339 0.3 1 696 81 78 LYS CE C 42.206 0.3 1 697 81 78 LYS N N 115.265 0.3 1 698 82 79 GLU H H 8.011 0.020 1 699 82 79 GLU HA H 3.969 0.020 1 700 82 79 GLU C C 178.153 0.3 1 701 82 79 GLU CA C 58.888 0.3 1 702 82 79 GLU CB C 30.150 0.3 1 703 82 79 GLU CG C 36.231 0.3 1 704 82 79 GLU N N 120.751 0.3 1 705 83 80 LEU H H 7.529 0.020 1 706 83 80 LEU HA H 4.233 0.020 1 707 83 80 LEU HB2 H 1.469 0.020 1 708 83 80 LEU HB3 H 1.469 0.020 1 709 83 80 LEU C C 176.322 0.3 1 710 83 80 LEU CA C 54.682 0.3 1 711 83 80 LEU CB C 42.442 0.3 1 712 83 80 LEU CG C 27.123 0.3 1 713 83 80 LEU CD1 C 25.715 0.3 1 714 83 80 LEU CD2 C 21.088 0.3 1 715 83 80 LEU N N 114.989 0.3 1 716 84 81 GLY H H 7.698 0.020 1 717 84 81 GLY HA2 H 3.929 0.020 1 718 84 81 GLY HA3 H 3.929 0.020 1 719 84 81 GLY C C 174.972 0.3 1 720 84 81 GLY CA C 46.370 0.3 1 721 84 81 GLY N N 107.997 0.3 1 722 85 82 MET H H 7.670 0.020 1 723 85 82 MET HA H 4.204 0.020 1 724 85 82 MET HB2 H 1.281 0.020 1 725 85 82 MET HB3 H 1.281 0.020 1 726 85 82 MET HG2 H 2.670 0.020 1 727 85 82 MET HG3 H 2.670 0.020 1 728 85 82 MET C C 174.089 0.3 1 729 85 82 MET CA C 56.973 0.3 1 730 85 82 MET CB C 34.889 0.3 1 731 85 82 MET CG C 33.454 0.3 1 732 85 82 MET CE C 18.883 0.3 1 733 85 82 MET N N 117.521 0.3 1 734 86 83 GLU H H 9.360 0.020 1 735 86 83 GLU HA H 4.450 0.020 1 736 86 83 GLU HB2 H 1.787 0.020 1 737 86 83 GLU HB3 H 1.787 0.020 1 738 86 83 GLU HG2 H 2.250 0.020 1 739 86 83 GLU HG3 H 2.250 0.020 1 740 86 83 GLU C C 175.089 0.3 1 741 86 83 GLU CA C 56.672 0.3 1 742 86 83 GLU CB C 26.150 0.3 1 743 86 83 GLU CG C 36.051 0.3 1 744 86 83 GLU N N 120.887 0.3 1 745 87 84 GLU H H 8.364 0.020 1 746 87 84 GLU HA H 4.305 0.020 1 747 87 84 GLU HB2 H 2.260 0.020 1 748 87 84 GLU HB3 H 2.260 0.020 1 749 87 84 GLU HG2 H 2.593 0.020 1 750 87 84 GLU HG3 H 2.593 0.020 1 751 87 84 GLU C C 177.093 0.3 1 752 87 84 GLU CA C 58.961 0.3 1 753 87 84 GLU CB C 29.985 0.3 1 754 87 84 GLU CG C 35.016 0.3 1 755 87 84 GLU N N 119.175 0.3 1 756 88 85 GLU H H 9.388 0.020 1 757 88 85 GLU HA H 3.726 0.020 1 758 88 85 GLU HB2 H 2.352 0.020 1 759 88 85 GLU HB3 H 2.352 0.020 1 760 88 85 GLU C C 174.659 0.3 1 761 88 85 GLU CA C 58.700 0.3 1 762 88 85 GLU CB C 26.683 0.3 1 763 88 85 GLU CG C 37.317 0.3 1 764 88 85 GLU N N 118.716 0.3 1 765 89 86 ASP H H 8.194 0.020 1 766 89 86 ASP HA H 4.914 0.020 1 767 89 86 ASP HB2 H 2.641 0.020 1 768 89 86 ASP HB3 H 2.641 0.020 1 769 89 86 ASP C C 174.057 0.3 1 770 89 86 ASP CA C 55.486 0.3 1 771 89 86 ASP CB C 42.106 0.3 1 772 89 86 ASP N N 120.183 0.3 1 773 90 87 VAL H H 8.214 0.020 1 774 90 87 VAL HA H 4.957 0.020 1 775 90 87 VAL HB H 2.019 0.020 1 776 90 87 VAL HG1 H 1.107 0.020 1 777 90 87 VAL HG2 H 0.948 0.020 1 778 90 87 VAL C C 175.623 0.3 1 779 90 87 VAL CA C 61.447 0.3 1 780 90 87 VAL CB C 34.964 0.3 1 781 90 87 VAL CG1 C 21.930 0.3 1 782 90 87 VAL N N 116.511 0.3 1 783 91 88 ILE H H 9.207 0.020 1 784 91 88 ILE HA H 4.826 0.020 1 785 91 88 ILE HB H 1.744 0.020 1 786 91 88 ILE HG12 H 0.919 0.020 1 787 91 88 ILE HG13 H 0.919 0.020 1 788 91 88 ILE C C 174.466 0.3 1 789 91 88 ILE CA C 59.582 0.3 1 790 91 88 ILE CB C 40.923 0.3 1 791 91 88 ILE CG1 C 27.938 0.3 1 792 91 88 ILE CG2 C 17.963 0.3 1 793 91 88 ILE CD1 C 14.796 0.3 1 794 91 88 ILE N N 127.324 0.3 1 795 92 89 GLU H H 8.909 0.020 1 796 92 89 GLU HA H 4.870 0.020 1 797 92 89 GLU HB2 H 1.946 0.020 1 798 92 89 GLU HB3 H 1.946 0.020 1 799 92 89 GLU HG2 H 2.250 0.020 1 800 92 89 GLU HG3 H 2.250 0.020 1 801 92 89 GLU C C 174.828 0.3 1 802 92 89 GLU CA C 55.061 0.3 1 803 92 89 GLU CB C 33.244 0.3 1 804 92 89 GLU CG C 36.865 0.3 1 805 92 89 GLU N N 125.786 0.3 1 806 93 90 VAL H H 7.828 0.020 1 807 93 90 VAL HA H 4.219 0.020 1 808 93 90 VAL HB H 1.295 0.020 1 809 93 90 VAL HG1 H 0.210 0.020 1 810 93 90 VAL HG2 H 0.036 0.020 1 811 93 90 VAL C C 174.525 0.3 1 812 93 90 VAL CA C 59.690 0.3 1 813 93 90 VAL CB C 33.989 0.3 1 814 93 90 VAL N N 119.646 0.3 1 815 94 91 TYR H H 8.597 0.020 1 816 94 91 TYR HA H 5.188 0.020 1 817 94 91 TYR HB2 H 1.774 0.020 1 818 94 91 TYR HB3 H 1.774 0.020 1 819 94 91 TYR C C 174.129 0.3 1 820 94 91 TYR CA C 56.261 0.3 1 821 94 91 TYR CB C 42.456 0.3 1 822 94 91 TYR N N 124.262 0.3 1 823 95 92 GLN H H 8.728 0.020 1 824 95 92 GLN HA H 4.580 0.020 1 825 95 92 GLN HB2 H 2.033 0.020 1 826 95 92 GLN HB3 H 2.033 0.020 1 827 95 92 GLN HG2 H 2.424 0.020 1 828 95 92 GLN HG3 H 2.424 0.020 1 829 95 92 GLN C C 176.105 0.3 1 830 95 92 GLN CA C 56.076 0.3 1 831 95 92 GLN CB C 29.442 0.3 1 832 95 92 GLN CG C 33.965 0.3 1 833 95 92 GLN N N 120.886 0.3 1 834 96 93 GLU H H 8.479 0.020 1 835 96 93 GLU HA H 4.363 0.020 1 836 96 93 GLU HB2 H 1.729 0.020 1 837 96 93 GLU HB3 H 1.729 0.020 1 838 96 93 GLU HG2 H 2.163 0.020 1 839 96 93 GLU HG3 H 2.163 0.020 1 840 96 93 GLU C C 175.936 0.3 1 841 96 93 GLU CA C 56.391 0.3 1 842 96 93 GLU CB C 30.438 0.3 1 843 96 93 GLU CG C 35.435 0.3 1 844 96 93 GLU N N 124.981 0.3 1 845 97 94 GLN H H 8.796 0.020 1 846 97 94 GLN HA H 4.465 0.020 1 847 97 94 GLN HB2 H 2.019 0.020 1 848 97 94 GLN HB3 H 2.019 0.020 1 849 97 94 GLN HG2 H 2.352 0.020 1 850 97 94 GLN C C 175.792 0.3 1 851 97 94 GLN CA C 55.806 0.3 1 852 97 94 GLN CB C 29.422 0.3 1 853 97 94 GLN CG C 33.678 0.3 1 854 97 94 GLN N N 122.487 0.3 1 855 98 95 THR H H 8.364 0.020 1 856 98 95 THR HA H 4.363 0.020 1 857 98 95 THR HG2 H 1.194 0.020 1 858 98 95 THR C C 174.852 0.3 1 859 98 95 THR CA C 62.051 0.3 1 860 98 95 THR CB C 69.812 0.3 1 861 98 95 THR CG2 C 21.487 0.3 1 862 98 95 THR N N 115.543 0.3 1 863 99 96 GLY H H 8.562 0.020 1 864 99 96 GLY HA2 H 4.001 0.020 1 865 99 96 GLY HA3 H 4.001 0.020 1 866 99 96 GLY C C 174.274 0.3 1 867 99 96 GLY CA C 45.486 0.3 1 868 99 96 GLY N N 111.338 0.3 1 869 100 97 GLY H H 8.351 0.020 1 870 100 97 GLY HA2 H 4.000 0.020 1 871 100 97 GLY HA3 H 4.000 0.020 1 872 100 97 GLY CA C 45.532 0.3 1 873 100 97 GLY N N 108.720 0.3 1 stop_ save_