data_18709 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HMGB1-facilitated p53 DNA binding occurs via HMG-box/p53 transactivation domain interaction and is regulated by the acidic tail ; _BMRB_accession_number 18709 _BMRB_flat_file_name bmr18709.str _Entry_type original _Submission_date 2012-09-12 _Accession_date 2012-09-12 _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 Rowell John P. . 2 Simpson Kathryn L. . 3 Stott Katherine . . 4 Watson Matthew . . 5 Thomas Jean O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1046 "13C chemical shifts" 749 "15N chemical shifts" 159 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2012-10-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'HMGB1-facilitated p53 DNA binding occurs via HMG-Box/p53 transactivation domain interaction, regulated by the acidic tail.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23063560 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rowell John P. . 2 Simpson Kathryn L. . 3 Stott Katherine . . 4 Watson Matthew . . 5 Thomas Jean O. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 20 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2014 _Page_last 2024 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HMG-box/p53 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label abox $entity_1 p53 $entity_2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9705.259 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GKGDPKKPRGKMSSYAFFVQ TCREEHKKKHPDASVNFSEF SKKCSERWKTMSAKEKGKFE DMAKADKARYEREMKTYIPP KGE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 GLY 4 ASP 5 PRO 6 LYS 7 LYS 8 PRO 9 ARG 10 GLY 11 LYS 12 MET 13 SER 14 SER 15 TYR 16 ALA 17 PHE 18 PHE 19 VAL 20 GLN 21 THR 22 CYS 23 ARG 24 GLU 25 GLU 26 HIS 27 LYS 28 LYS 29 LYS 30 HIS 31 PRO 32 ASP 33 ALA 34 SER 35 VAL 36 ASN 37 PHE 38 SER 39 GLU 40 PHE 41 SER 42 LYS 43 LYS 44 CYS 45 SER 46 GLU 47 ARG 48 TRP 49 LYS 50 THR 51 MET 52 SER 53 ALA 54 LYS 55 GLU 56 LYS 57 GLY 58 LYS 59 PHE 60 GLU 61 ASP 62 MET 63 ALA 64 LYS 65 ALA 66 ASP 67 LYS 68 ALA 69 ARG 70 TYR 71 GLU 72 ARG 73 GLU 74 MET 75 LYS 76 THR 77 TYR 78 ILE 79 PRO 80 PRO 81 LYS 82 GLY 83 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 11147 "HMG box domain" 100.00 173 100.00 100.00 9.70e-51 BMRB 11532 entity 100.00 87 100.00 100.00 1.21e-51 BMRB 15148 HMGB1_ABbtail 100.00 187 100.00 100.00 7.32e-51 BMRB 15149 HMGB1_Full_Length 100.00 214 100.00 100.00 5.72e-51 BMRB 15502 HMGB1 100.00 214 100.00 100.00 5.72e-51 BMRB 4079 "A-domain of HMG1" 100.00 83 98.80 98.80 1.56e-50 PDB 1AAB "Nmr Structure Of Rat Hmg1 Hmga Fragment" 100.00 83 98.80 98.80 1.56e-50 PDB 1CKT "Crystal Structure Of Hmg1 Domain A Bound To A Cisplatin-modified Dna Duplex" 85.54 71 100.00 100.00 2.74e-42 PDB 2LY4 "Hmgb1-Facilitated P53 Dna Binding Occurs Via Hmg-BoxP53 Transactivation Domain Interaction And Is Regulated By The Acidic Tail" 100.00 83 100.00 100.00 1.04e-51 PDB 2RTU "Solution Structure Of Oxidized Human Hmgb1 A Box" 100.00 87 100.00 100.00 1.21e-51 PDB 2YRQ "Solution Structure Of The Tandem Hmg Box Domain From Human High Mobility Group Protein B1" 100.00 173 100.00 100.00 9.70e-51 PDB 4QR9 "Crystal Structure Of Two Hmgb1 Box A Domains Cooperating To Underwind And Kink A Dna" 89.16 76 100.00 100.00 4.35e-45 DBJ BAA09924 "HMG-1 [Homo sapiens]" 100.00 215 98.80 98.80 1.54e-49 DBJ BAC29902 "unnamed protein product [Mus musculus]" 100.00 215 100.00 100.00 6.77e-51 DBJ BAC34367 "unnamed protein product [Mus musculus]" 100.00 178 100.00 100.00 8.04e-51 DBJ BAC34773 "unnamed protein product [Mus musculus]" 100.00 215 100.00 100.00 5.76e-51 DBJ BAC38678 "unnamed protein product [Mus musculus]" 100.00 181 100.00 100.00 8.23e-51 EMBL CAA31110 "unnamed protein product [Homo sapiens]" 100.00 215 100.00 100.00 6.77e-51 EMBL CAA31284 "unnamed protein product [Bos taurus]" 100.00 215 100.00 100.00 6.84e-51 EMBL CAA56631 "high mobility group protein [Mus musculus]" 100.00 215 100.00 100.00 6.84e-51 EMBL CAA68441 "high mobility group protein [Cricetulus griseus]" 59.04 180 100.00 100.00 3.39e-24 EMBL CAA68526 "unnamed protein product [Rattus norvegicus]" 100.00 215 100.00 100.00 6.77e-51 GB AAA20508 "HMG-1 [Mus musculus]" 100.00 215 100.00 100.00 6.77e-51 GB AAA31050 "non-histone protein HMG1 [Sus scrofa]" 100.00 215 100.00 100.00 8.78e-51 GB AAA40729 "Amphoterin [Rattus norvegicus]" 100.00 215 100.00 100.00 6.77e-51 GB AAA57042 "high mobility group 1 protein [Mus musculus]" 100.00 215 100.00 100.00 7.07e-51 GB AAA64970 "HMG-1 [Homo sapiens]" 100.00 216 98.80 98.80 4.78e-50 PIR S29857 "nonhistone chromosomal protein HMG-1 - human" 100.00 216 98.80 98.80 4.78e-50 REF NP_001002937 "high mobility group protein B1 [Canis lupus familiaris]" 100.00 215 100.00 100.00 6.77e-51 REF NP_001004034 "high mobility group protein B1 [Sus scrofa]" 100.00 215 100.00 100.00 8.78e-51 REF NP_001075304 "high mobility group protein B1 [Equus caballus]" 100.00 215 100.00 100.00 6.77e-51 REF NP_001102843 "high mobility group box 1 like [Rattus norvegicus]" 100.00 214 100.00 100.00 7.82e-51 REF NP_001162380 "high mobility group protein B1 [Papio anubis]" 100.00 215 100.00 100.00 6.77e-51 SP A9RA84 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 100.00 100.00 6.77e-51 SP B0CM99 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 100.00 100.00 6.77e-51 SP B1MTB0 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 100.00 100.00 6.77e-51 SP P07156 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 59.04 180 100.00 100.00 3.39e-24 SP P09429 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 100.00 100.00 6.77e-51 TPG DAA21468 "TPA: high-mobility group box 1-like [Bos taurus]" 100.00 215 97.59 97.59 1.20e-49 TPG DAA23902 "TPA: high mobility group protein B1 [Bos taurus]" 100.00 215 100.00 100.00 6.84e-51 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 9979.1 _Mol_thiol_state 'all free' _Details . _Residue_count 93 _Mol_residue_sequence ; MEEPQSDPSVEPPLSQETFS DLWKLLPENNVLSPLPSQAM DDLMLSPDDIEQWFTEDPGP DEAPRMPEAAPPVAPAPAAP TPAAPAPAPSWPL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLU 4 PRO 5 GLN 6 SER 7 ASP 8 PRO 9 SER 10 VAL 11 GLU 12 PRO 13 PRO 14 LEU 15 SER 16 GLN 17 GLU 18 THR 19 PHE 20 SER 21 ASP 22 LEU 23 TRP 24 LYS 25 LEU 26 LEU 27 PRO 28 GLU 29 ASN 30 ASN 31 VAL 32 LEU 33 SER 34 PRO 35 LEU 36 PRO 37 SER 38 GLN 39 ALA 40 MET 41 ASP 42 ASP 43 LEU 44 MET 45 LEU 46 SER 47 PRO 48 ASP 49 ASP 50 ILE 51 GLU 52 GLN 53 TRP 54 PHE 55 THR 56 GLU 57 ASP 58 PRO 59 GLY 60 PRO 61 ASP 62 GLU 63 ALA 64 PRO 65 ARG 66 MET 67 PRO 68 GLU 69 ALA 70 ALA 71 PRO 72 PRO 73 VAL 74 ALA 75 PRO 76 ALA 77 PRO 78 ALA 79 ALA 80 PRO 81 THR 82 PRO 83 ALA 84 ALA 85 PRO 86 ALA 87 PRO 88 ALA 89 PRO 90 SER 91 TRP 92 PRO 93 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 17073 TAD 52.69 49 100.00 100.00 2.11e-24 BMRB 17760 p53_TAD 100.00 93 100.00 100.00 8.64e-53 PDB 2GS0 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And The Activation Domain Of P53" 58.06 54 100.00 100.00 2.23e-27 PDB 2L14 "Structure Of Cbp Nuclear Coactivator Binding Domain In Complex With P53 Tad" 52.69 49 100.00 100.00 2.11e-24 PDB 2LY4 "Hmgb1-Facilitated P53 Dna Binding Occurs Via Hmg-BoxP53 Transactivation Domain Interaction And Is Regulated By The Acidic Tail" 100.00 93 100.00 100.00 8.64e-53 DBJ BAC16799 "P53 [Homo sapiens]" 100.00 393 98.92 98.92 1.92e-53 DBJ BAG35463 "unnamed protein product [Homo sapiens]" 100.00 393 98.92 98.92 2.58e-53 DBJ BAG64357 "unnamed protein product [Homo sapiens]" 58.06 197 98.15 98.15 2.64e-25 DBJ BAI45431 "tumor protein p53 [synthetic construct]" 100.00 393 98.92 98.92 2.58e-53 DBJ BAJ52715 "tumor suppressor gene p53 [Homo sapiens]" 100.00 393 98.92 98.92 2.45e-53 EMBL CAA26306 "unnamed protein product [Homo sapiens]" 100.00 393 100.00 100.00 3.84e-54 EMBL CAA38095 "protein p53 [Homo sapiens]" 100.00 393 98.92 98.92 2.58e-53 EMBL CAA42625 "p53 transformation suppressor [Homo sapiens]" 100.00 245 98.92 98.92 1.17e-52 EMBL CAA42626 "p53 transformation suppressor [Homo sapiens]" 100.00 393 98.92 98.92 2.61e-53 EMBL CAA42627 "p53 transformation suppressor [Homo sapiens]" 100.00 393 98.92 98.92 2.58e-53 GB AAA59987 "phosphoprotein p53 [Homo sapiens]" 100.00 393 97.85 97.85 6.31e-53 GB AAA59988 "phosphoprotein p53 [Homo sapiens]" 100.00 393 100.00 100.00 3.84e-54 GB AAA59989 "p53 cellular tumor antigen [Homo sapiens]" 100.00 393 100.00 100.00 3.76e-54 GB AAA61211 "p53 antigen [Homo sapiens]" 100.00 393 97.85 97.85 7.72e-53 GB AAA61212 "p53 antigen [Homo sapiens]" 100.00 393 98.92 98.92 1.44e-53 REF NP_000537 "cellular tumor antigen p53 isoform a [Homo sapiens]" 100.00 393 100.00 100.00 3.84e-54 REF NP_001119584 "cellular tumor antigen p53 isoform a [Homo sapiens]" 100.00 393 100.00 100.00 3.84e-54 REF NP_001119585 "cellular tumor antigen p53 isoform c [Homo sapiens]" 100.00 346 100.00 100.00 8.69e-54 REF NP_001119586 "cellular tumor antigen p53 isoform b [Homo sapiens]" 100.00 341 100.00 100.00 4.66e-54 REF NP_001119590 "cellular tumor antigen p53 isoform g [Homo sapiens]" 58.06 354 100.00 100.00 1.76e-26 SP P04637 "RecName: Full=Cellular tumor antigen p53; AltName: Full=Antigen NY-CO-13; AltName: Full=Phosphoprotein p53; AltName: Full=Tumor" 100.00 393 100.00 100.00 3.84e-54 SP Q9TTA1 "RecName: Full=Cellular tumor antigen p53; AltName: Full=Tumor suppressor p53 [Tupaia belangeri]" 100.00 393 100.00 100.00 2.51e-54 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_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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_1 'recombinant technology' . Escherichia coli . 'pT7-7 HMG1-A' $entity_2 'recombinant technology' . Escherichia coli . pET16b-p53(1-93) 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.1 1 'natural abundance' $entity_2 . mM 0.1 1 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' PMSF 0.5 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY,_X-filteref_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY, X-filteref' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D 1H-13C NOESY, X-filteref' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '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 abox _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 2 2 LYS H H 8.346 0.000 1 2 2 2 LYS HA H 4.291 0.005 1 3 2 2 LYS HB2 H 1.804 0.004 1 4 2 2 LYS HB3 H 1.800 0.000 1 5 2 2 LYS HG2 H 1.453 0.000 1 6 2 2 LYS HG3 H 1.477 0.000 2 7 2 2 LYS HD2 H 1.652 0.000 1 8 2 2 LYS C C 178.301 0.000 1 9 2 2 LYS CA C 57.039 0.011 1 10 2 2 LYS CB C 32.936 0.016 1 11 2 2 LYS CG C 24.721 0.037 1 12 2 2 LYS CD C 29.379 0.037 1 13 2 2 LYS N N 119.832 0.000 1 14 3 3 GLY H H 8.651 0.002 1 15 3 3 GLY HA2 H 3.935 0.000 1 16 3 3 GLY HA3 H 3.935 0.000 1 17 3 3 GLY C C 174.723 0.000 1 18 3 3 GLY CA C 44.945 0.034 1 19 3 3 GLY N N 110.425 0.021 1 20 4 4 ASP H H 8.144 0.003 1 21 4 4 ASP HA H 4.881 0.004 1 22 4 4 ASP HB2 H 2.615 0.000 2 23 4 4 ASP HB3 H 2.764 0.000 2 24 4 4 ASP CA C 52.310 0.058 1 25 4 4 ASP CB C 41.108 0.000 1 26 4 4 ASP N N 121.097 0.018 1 27 5 5 PRO HA H 4.457 0.005 1 28 5 5 PRO HB2 H 2.044 0.014 2 29 5 5 PRO HB3 H 2.358 0.002 2 30 5 5 PRO HG2 H 2.025 0.000 1 31 5 5 PRO HG3 H 2.025 0.000 1 32 5 5 PRO HD2 H 3.864 0.000 2 33 5 5 PRO HD3 H 3.881 0.000 1 34 5 5 PRO C C 178.183 0.000 1 35 5 5 PRO CA C 63.501 0.028 1 36 5 5 PRO CB C 32.172 0.127 1 37 5 5 PRO CG C 27.256 0.012 1 38 5 5 PRO CD C 50.781 0.076 1 39 6 6 LYS H H 8.351 0.003 1 40 6 6 LYS HA H 4.280 0.006 1 41 6 6 LYS HB2 H 1.796 0.000 2 42 6 6 LYS HB3 H 1.862 0.012 2 43 6 6 LYS HG2 H 1.441 0.000 1 44 6 6 LYS HG3 H 1.441 0.000 1 45 6 6 LYS HD2 H 1.671 0.000 1 46 6 6 LYS HD3 H 1.671 0.000 1 47 6 6 LYS HE2 H 3.025 0.000 1 48 6 6 LYS HE3 H 3.025 0.000 1 49 6 6 LYS C C 177.086 0.000 1 50 6 6 LYS CA C 55.802 0.013 1 51 6 6 LYS CB C 32.733 0.034 1 52 6 6 LYS CG C 24.970 0.015 1 53 6 6 LYS CD C 29.077 0.049 1 54 6 6 LYS CE C 42.177 0.000 1 55 6 6 LYS N N 119.845 0.033 1 56 7 7 LYS H H 7.906 0.004 1 57 7 7 LYS HA H 3.857 0.003 1 58 7 7 LYS HB2 H 1.581 0.001 2 59 7 7 LYS HB3 H 1.671 0.007 2 60 7 7 LYS HG2 H 1.057 0.000 2 61 7 7 LYS HG3 H 1.336 0.000 2 62 7 7 LYS HD2 H 1.647 0.000 1 63 7 7 LYS HD3 H 1.647 0.000 1 64 7 7 LYS HE2 H 2.994 0.000 1 65 7 7 LYS HE3 H 2.994 0.000 1 66 7 7 LYS CA C 54.542 0.019 1 67 7 7 LYS CB C 32.960 0.064 1 68 7 7 LYS CG C 24.214 0.009 1 69 7 7 LYS CD C 29.414 0.000 1 70 7 7 LYS CE C 41.952 0.000 1 71 7 7 LYS N N 123.314 0.042 1 72 8 8 PRO HA H 4.237 0.007 1 73 8 8 PRO HB2 H 1.526 0.012 2 74 8 8 PRO HB3 H 2.390 0.000 2 75 8 8 PRO HG2 H 1.539 0.000 2 76 8 8 PRO HG3 H 1.625 0.000 2 77 8 8 PRO HD2 H 2.926 0.000 2 78 8 8 PRO HD3 H 3.322 0.000 2 79 8 8 PRO C C 177.256 0.000 1 80 8 8 PRO CA C 62.899 0.089 1 81 8 8 PRO CB C 31.806 0.018 1 82 8 8 PRO CG C 27.975 0.011 1 83 8 8 PRO CD C 50.756 0.022 1 84 9 9 ARG H H 8.914 0.003 1 85 9 9 ARG HA H 4.127 0.000 1 86 9 9 ARG HB2 H 1.763 0.000 1 87 9 9 ARG HB3 H 1.763 0.000 1 88 9 9 ARG HG2 H 1.675 0.000 2 89 9 9 ARG HG3 H 1.928 0.000 2 90 9 9 ARG HD2 H 3.146 0.000 2 91 9 9 ARG HD3 H 3.206 0.000 2 92 9 9 ARG C C 178.935 0.000 1 93 9 9 ARG CA C 56.593 0.020 1 94 9 9 ARG CB C 30.292 0.003 1 95 9 9 ARG CG C 26.917 0.004 1 96 9 9 ARG CD C 43.086 0.008 1 97 9 9 ARG N N 124.175 0.021 1 98 10 10 GLY H H 8.621 0.002 1 99 10 10 GLY HA2 H 3.643 0.004 2 100 10 10 GLY HA3 H 3.889 0.006 2 101 10 10 GLY C C 174.366 0.000 1 102 10 10 GLY CA C 45.288 0.058 1 103 10 10 GLY N N 110.777 0.030 1 104 11 11 LYS H H 7.628 0.005 1 105 11 11 LYS HA H 4.083 0.003 1 106 11 11 LYS HB2 H 1.543 0.000 1 107 11 11 LYS HB3 H 1.534 0.008 1 108 11 11 LYS HG2 H 0.858 0.000 2 109 11 11 LYS HG3 H 1.178 0.000 2 110 11 11 LYS HD2 H 1.490 0.000 1 111 11 11 LYS HE2 H 2.554 0.000 2 112 11 11 LYS HE3 H 2.792 0.000 2 113 11 11 LYS C C 177.975 0.000 1 114 11 11 LYS CA C 56.427 0.042 1 115 11 11 LYS CB C 32.051 0.038 1 116 11 11 LYS CG C 24.393 0.050 1 117 11 11 LYS CD C 29.398 0.002 1 118 11 11 LYS CE C 41.558 0.010 1 119 11 11 LYS N N 119.463 0.053 1 120 12 12 MET H H 8.969 0.005 1 121 12 12 MET HA H 4.389 0.007 1 122 12 12 MET HB2 H 1.385 0.009 2 123 12 12 MET HB3 H 1.559 0.014 2 124 12 12 MET HG2 H 2.015 0.000 2 125 12 12 MET HG3 H 2.146 0.001 2 126 12 12 MET HE H 1.192 0.000 1 127 12 12 MET C C 176.746 0.000 1 128 12 12 MET CA C 54.936 0.023 1 129 12 12 MET CB C 35.098 0.021 1 130 12 12 MET CG C 31.961 0.057 1 131 12 12 MET CE C 15.511 0.007 1 132 12 12 MET N N 124.112 0.026 1 133 13 13 SER H H 8.150 0.003 1 134 13 13 SER HA H 4.616 0.006 1 135 13 13 SER HB2 H 4.081 0.001 2 136 13 13 SER HB3 H 4.511 0.000 2 137 13 13 SER C C 175.799 0.000 1 138 13 13 SER CA C 57.056 0.048 1 139 13 13 SER CB C 65.745 0.023 1 140 13 13 SER N N 118.524 0.015 1 141 14 14 SER H H 9.294 0.002 1 142 14 14 SER HA H 4.386 0.002 1 143 14 14 SER HB2 H 4.126 0.002 2 144 14 14 SER HB3 H 4.156 0.000 2 145 14 14 SER C C 177.317 0.000 1 146 14 14 SER CA C 61.412 0.029 1 147 14 14 SER CB C 62.444 0.064 1 148 14 14 SER N N 115.999 0.026 1 149 15 15 TYR H H 7.913 0.003 1 150 15 15 TYR HA H 2.886 0.010 1 151 15 15 TYR HB2 H 2.344 0.004 2 152 15 15 TYR HB3 H 2.371 0.019 2 153 15 15 TYR HD1 H 5.811 0.001 3 154 15 15 TYR HD2 H 5.811 0.001 3 155 15 15 TYR HE1 H 6.349 0.001 3 156 15 15 TYR HE2 H 6.349 0.001 3 157 15 15 TYR C C 177.310 0.000 1 158 15 15 TYR CA C 60.365 0.009 1 159 15 15 TYR CB C 38.088 0.067 1 160 15 15 TYR CD1 C 132.386 0.002 3 161 15 15 TYR CD2 C 132.386 0.002 3 162 15 15 TYR CE1 C 117.394 0.004 3 163 15 15 TYR CE2 C 117.394 0.004 3 164 15 15 TYR N N 121.512 0.014 1 165 16 16 ALA H H 7.879 0.005 1 166 16 16 ALA HA H 3.602 0.004 1 167 16 16 ALA HB H 1.327 0.006 1 168 16 16 ALA C C 182.068 0.000 1 169 16 16 ALA CA C 55.388 0.020 1 170 16 16 ALA CB C 18.171 0.055 1 171 16 16 ALA N N 121.554 0.061 1 172 17 17 PHE H H 8.219 0.004 1 173 17 17 PHE HA H 4.147 0.009 1 174 17 17 PHE HB2 H 3.372 0.006 2 175 17 17 PHE HB3 H 3.644 0.007 2 176 17 17 PHE HD1 H 7.604 0.000 3 177 17 17 PHE HD2 H 7.604 0.000 3 178 17 17 PHE HE1 H 7.328 0.000 3 179 17 17 PHE HE2 H 7.328 0.000 3 180 17 17 PHE HZ H 7.106 0.000 1 181 17 17 PHE C C 180.287 0.000 1 182 17 17 PHE CA C 63.688 0.059 1 183 17 17 PHE CB C 39.751 0.026 1 184 17 17 PHE CD1 C 132.077 0.010 3 185 17 17 PHE CD2 C 132.077 0.010 3 186 17 17 PHE CE1 C 132.085 0.001 3 187 17 17 PHE CE2 C 132.085 0.001 3 188 17 17 PHE CZ C 129.330 0.000 1 189 17 17 PHE N N 116.486 0.007 1 190 18 18 PHE H H 8.079 0.008 1 191 18 18 PHE HA H 3.728 0.000 1 192 18 18 PHE HB2 H 2.113 0.000 2 193 18 18 PHE HB3 H 2.609 0.000 2 194 18 18 PHE HD1 H 6.437 0.002 3 195 18 18 PHE HD2 H 6.437 0.002 3 196 18 18 PHE HE1 H 7.393 0.000 3 197 18 18 PHE HE2 H 7.393 0.000 3 198 18 18 PHE HZ H 7.110 0.001 1 199 18 18 PHE C C 178.450 0.000 1 200 18 18 PHE CA C 60.944 0.002 1 201 18 18 PHE CB C 38.501 0.041 1 202 18 18 PHE CD1 C 132.069 0.000 3 203 18 18 PHE CD2 C 132.069 0.000 3 204 18 18 PHE CE1 C 131.238 0.000 3 205 18 18 PHE CE2 C 131.238 0.000 3 206 18 18 PHE CZ C 129.810 0.001 1 207 18 18 PHE N N 124.588 0.051 1 208 19 19 VAL H H 8.536 0.006 1 209 19 19 VAL HA H 2.999 0.000 1 210 19 19 VAL HB H 1.758 0.001 1 211 19 19 VAL HG1 H 0.286 0.003 2 212 19 19 VAL HG2 H 0.816 0.001 2 213 19 19 VAL C C 179.235 0.000 1 214 19 19 VAL CA C 67.155 0.017 1 215 19 19 VAL CB C 31.265 0.075 1 216 19 19 VAL CG1 C 22.850 0.002 2 217 19 19 VAL CG2 C 21.414 0.008 2 218 19 19 VAL N N 122.571 0.034 1 219 20 20 GLN H H 8.130 0.006 1 220 20 20 GLN HA H 3.864 0.012 1 221 20 20 GLN HB2 H 2.065 0.007 1 222 20 20 GLN HB3 H 2.065 0.007 1 223 20 20 GLN HG2 H 2.276 0.013 1 224 20 20 GLN HG3 H 2.276 0.013 1 225 20 20 GLN HE21 H 6.667 0.000 1 226 20 20 GLN HE22 H 7.597 0.000 1 227 20 20 GLN C C 179.608 0.000 1 228 20 20 GLN CA C 59.599 0.098 1 229 20 20 GLN CB C 28.988 0.030 1 230 20 20 GLN CG C 33.775 0.026 1 231 20 20 GLN N N 118.387 0.046 1 232 20 20 GLN NE2 N 110.554 0.002 1 233 21 21 THR H H 8.150 0.005 1 234 21 21 THR HA H 4.132 0.000 1 235 21 21 THR HB H 4.534 0.000 1 236 21 21 THR HG2 H 1.550 0.000 1 237 21 21 THR C C 178.154 0.000 1 238 21 21 THR CA C 67.176 0.035 1 239 21 21 THR CB C 68.901 0.005 1 240 21 21 THR CG2 C 21.377 0.064 1 241 21 21 THR N N 116.315 0.036 1 242 22 22 CYS H H 8.361 0.008 1 243 22 22 CYS HA H 4.118 0.007 1 244 22 22 CYS HB2 H 2.493 0.006 2 245 22 22 CYS HB3 H 2.953 0.012 2 246 22 22 CYS C C 179.499 0.000 1 247 22 22 CYS CA C 63.859 0.098 1 248 22 22 CYS CB C 27.007 0.067 1 249 22 22 CYS N N 120.604 0.040 1 250 23 23 ARG H H 8.883 0.002 1 251 23 23 ARG HA H 3.756 0.000 1 252 23 23 ARG HB2 H 1.750 0.001 2 253 23 23 ARG HB3 H 1.959 0.000 2 254 23 23 ARG HG2 H 1.297 0.000 2 255 23 23 ARG HG3 H 1.390 0.000 2 256 23 23 ARG HD2 H 2.652 0.000 2 257 23 23 ARG HD3 H 2.736 0.001 2 258 23 23 ARG C C 179.433 0.000 1 259 23 23 ARG CA C 59.667 0.011 1 260 23 23 ARG CB C 29.637 0.034 1 261 23 23 ARG CG C 27.337 0.015 1 262 23 23 ARG CD C 42.985 0.010 1 263 23 23 ARG N N 122.556 0.027 1 264 24 24 GLU H H 8.160 0.005 1 265 24 24 GLU HA H 4.041 0.000 1 266 24 24 GLU HB2 H 2.146 0.000 2 267 24 24 GLU HB3 H 2.254 0.001 2 268 24 24 GLU HG2 H 2.334 0.000 2 269 24 24 GLU HG3 H 2.470 0.000 2 270 24 24 GLU C C 180.566 0.000 1 271 24 24 GLU CA C 59.396 0.000 1 272 24 24 GLU CB C 29.272 0.012 1 273 24 24 GLU CG C 36.288 0.004 1 274 24 24 GLU N N 120.155 0.034 1 275 25 25 GLU H H 8.262 0.004 1 276 25 25 GLU HA H 4.058 0.000 1 277 25 25 GLU HB2 H 2.139 0.000 2 278 25 25 GLU HB3 H 2.219 0.000 2 279 25 25 GLU HG2 H 2.333 0.000 2 280 25 25 GLU HG3 H 2.471 0.000 2 281 25 25 GLU C C 180.029 0.000 1 282 25 25 GLU CA C 59.291 0.000 1 283 25 25 GLU CB C 29.647 0.066 1 284 25 25 GLU CG C 36.303 0.002 1 285 25 25 GLU N N 119.304 0.029 1 286 26 26 HIS H H 8.234 0.005 1 287 26 26 HIS HA H 4.228 0.004 1 288 26 26 HIS HB2 H 3.161 0.004 2 289 26 26 HIS HB3 H 3.277 0.003 2 290 26 26 HIS HD2 H 6.865 0.000 1 291 26 26 HIS HE1 H 7.504 0.000 1 292 26 26 HIS C C 178.349 0.000 1 293 26 26 HIS CA C 60.870 0.017 1 294 26 26 HIS CB C 31.110 0.081 1 295 26 26 HIS CD2 C 119.290 0.000 1 296 26 26 HIS CE1 C 138.226 0.000 1 297 26 26 HIS N N 119.771 0.049 1 298 27 27 LYS H H 7.984 0.005 1 299 27 27 LYS HA H 3.978 0.009 1 300 27 27 LYS HB2 H 1.887 0.005 1 301 27 27 LYS HB3 H 1.887 0.005 1 302 27 27 LYS HG2 H 1.553 0.001 1 303 27 27 LYS HG3 H 1.553 0.001 1 304 27 27 LYS HD2 H 1.687 0.000 1 305 27 27 LYS HD3 H 1.687 0.000 1 306 27 27 LYS HE2 H 2.940 0.000 1 307 27 27 LYS HE3 H 2.940 0.000 1 308 27 27 LYS C C 179.155 0.000 1 309 27 27 LYS CA C 58.453 0.114 1 310 27 27 LYS CB C 32.390 0.086 1 311 27 27 LYS CG C 24.987 0.005 1 312 27 27 LYS CD C 29.278 0.064 1 313 27 27 LYS CE C 42.012 0.000 1 314 27 27 LYS N N 117.630 0.021 1 315 28 28 LYS H H 7.496 0.007 1 316 28 28 LYS HA H 3.986 0.007 1 317 28 28 LYS HB2 H 1.886 0.002 2 318 28 28 LYS HB3 H 1.984 0.000 2 319 28 28 LYS HG2 H 1.403 0.000 2 320 28 28 LYS HG3 H 1.566 0.000 2 321 28 28 LYS HD2 H 1.686 0.000 1 322 28 28 LYS HD3 H 1.686 0.000 1 323 28 28 LYS HE2 H 2.944 0.000 1 324 28 28 LYS HE3 H 2.944 0.000 1 325 28 28 LYS C C 179.462 0.000 1 326 28 28 LYS CA C 58.526 0.020 1 327 28 28 LYS CB C 32.611 0.068 1 328 28 28 LYS CG C 25.340 0.004 1 329 28 28 LYS CD C 29.283 0.028 1 330 28 28 LYS CE C 41.963 0.000 1 331 28 28 LYS N N 116.168 0.032 1 332 29 29 LYS H H 7.439 0.006 1 333 29 29 LYS HA H 3.979 0.009 1 334 29 29 LYS HB2 H 1.300 0.013 2 335 29 29 LYS HB3 H 1.531 0.008 2 336 29 29 LYS HG2 H 1.096 0.000 2 337 29 29 LYS HG3 H 1.309 0.000 2 338 29 29 LYS HD2 H 1.599 0.000 1 339 29 29 LYS HE2 H 2.932 0.000 1 340 29 29 LYS HE3 H 2.932 0.000 1 341 29 29 LYS C C 177.422 0.000 1 342 29 29 LYS CA C 57.474 0.049 1 343 29 29 LYS CB C 33.771 0.034 1 344 29 29 LYS CG C 25.234 0.001 1 345 29 29 LYS CD C 28.889 0.034 1 346 29 29 LYS CE C 42.057 0.011 1 347 29 29 LYS N N 116.319 0.046 1 348 30 30 HIS H H 8.030 0.004 1 349 30 30 HIS HA H 4.990 0.011 1 350 30 30 HIS HB2 H 2.613 0.009 2 351 30 30 HIS HB3 H 2.823 0.007 2 352 30 30 HIS HD2 H 6.513 0.000 1 353 30 30 HIS HE1 H 7.786 0.000 1 354 30 30 HIS CA C 52.548 0.095 1 355 30 30 HIS CB C 29.144 0.087 1 356 30 30 HIS CD2 C 122.393 0.000 1 357 30 30 HIS CE1 C 137.985 0.000 1 358 30 30 HIS N N 115.706 0.084 1 359 31 31 PRO HA H 4.501 0.002 1 360 31 31 PRO HB2 H 1.926 0.004 2 361 31 31 PRO HB3 H 2.366 0.002 2 362 31 31 PRO HG2 H 1.924 0.000 2 363 31 31 PRO HG3 H 1.987 0.000 2 364 31 31 PRO HD2 H 3.301 0.000 2 365 31 31 PRO HD3 H 3.550 0.000 2 366 31 31 PRO C C 178.605 0.000 1 367 31 31 PRO CA C 64.856 0.061 1 368 31 31 PRO CB C 31.878 0.032 1 369 31 31 PRO CG C 27.086 0.000 1 370 31 31 PRO CD C 50.118 0.013 1 371 32 32 ASP H H 8.520 0.004 1 372 32 32 ASP HA H 4.665 0.009 1 373 32 32 ASP HB2 H 2.664 0.002 2 374 32 32 ASP HB3 H 2.767 0.010 2 375 32 32 ASP C C 176.840 0.000 1 376 32 32 ASP CA C 53.745 0.008 1 377 32 32 ASP CB C 40.886 0.040 1 378 32 32 ASP N N 115.547 0.010 1 379 33 33 ALA H H 7.494 0.003 1 380 33 33 ALA HA H 4.431 0.004 1 381 33 33 ALA HB H 1.421 0.001 1 382 33 33 ALA C C 178.778 0.000 1 383 33 33 ALA CA C 52.119 0.021 1 384 33 33 ALA CB C 20.290 0.028 1 385 33 33 ALA N N 122.453 0.016 1 386 34 34 SER H H 8.567 0.002 1 387 34 34 SER HA H 4.507 0.006 1 388 34 34 SER HB2 H 3.812 0.000 1 389 34 34 SER HB3 H 3.814 0.002 1 390 34 34 SER C C 175.445 0.000 1 391 34 34 SER CA C 57.848 0.041 1 392 34 34 SER CB C 63.625 0.025 1 393 34 34 SER N N 117.373 0.020 1 394 35 35 VAL H H 8.319 0.002 1 395 35 35 VAL HA H 3.983 0.003 1 396 35 35 VAL HB H 1.665 0.005 1 397 35 35 VAL HG1 H 0.348 0.000 2 398 35 35 VAL HG2 H 0.534 0.000 2 399 35 35 VAL C C 176.077 0.000 1 400 35 35 VAL CA C 61.354 0.012 1 401 35 35 VAL CB C 33.404 0.048 1 402 35 35 VAL CG1 C 20.679 0.000 2 403 35 35 VAL CG2 C 20.528 0.003 2 404 35 35 VAL N N 122.324 0.023 1 405 36 36 ASN H H 8.656 0.006 1 406 36 36 ASN HA H 4.779 0.000 1 407 36 36 ASN HB2 H 2.783 0.003 2 408 36 36 ASN HB3 H 2.932 0.005 2 409 36 36 ASN HD21 H 7.051 0.000 1 410 36 36 ASN HD22 H 7.719 0.000 1 411 36 36 ASN C C 176.712 0.000 1 412 36 36 ASN CA C 52.464 0.009 1 413 36 36 ASN CB C 38.618 0.041 1 414 36 36 ASN N N 124.887 0.021 1 415 36 36 ASN ND2 N 112.904 0.002 1 416 37 37 PHE H H 9.000 0.006 1 417 37 37 PHE HA H 4.036 0.005 1 418 37 37 PHE HB2 H 3.003 0.013 2 419 37 37 PHE HB3 H 3.072 0.003 2 420 37 37 PHE HD1 H 7.081 0.000 3 421 37 37 PHE HD2 H 7.081 0.000 3 422 37 37 PHE HE1 H 7.003 0.000 3 423 37 37 PHE HE2 H 7.003 0.000 3 424 37 37 PHE HZ H 7.087 0.000 1 425 37 37 PHE C C 178.625 0.000 1 426 37 37 PHE CA C 62.154 0.062 1 427 37 37 PHE CB C 38.985 0.030 1 428 37 37 PHE CD1 C 131.239 0.008 3 429 37 37 PHE CD2 C 131.239 0.008 3 430 37 37 PHE CE1 C 131.282 0.001 3 431 37 37 PHE CE2 C 131.282 0.001 3 432 37 37 PHE CZ C 129.566 0.008 1 433 37 37 PHE N N 126.002 0.046 1 434 38 38 SER H H 8.645 0.004 1 435 38 38 SER HA H 4.109 0.000 1 436 38 38 SER HB2 H 3.677 0.000 2 437 38 38 SER HB3 H 3.750 0.000 2 438 38 38 SER C C 178.043 0.000 1 439 38 38 SER CA C 62.113 0.042 1 440 38 38 SER CB C 62.362 0.036 1 441 38 38 SER N N 116.083 0.014 1 442 39 39 GLU H H 7.795 0.003 1 443 39 39 GLU HA H 4.062 0.000 1 444 39 39 GLU HB2 H 2.017 0.000 2 445 39 39 GLU HB3 H 2.073 0.000 2 446 39 39 GLU HG2 H 2.214 0.000 2 447 39 39 GLU HG3 H 2.331 0.000 2 448 39 39 GLU C C 179.743 0.000 1 449 39 39 GLU CA C 58.726 0.003 1 450 39 39 GLU CB C 29.887 0.032 1 451 39 39 GLU CG C 36.239 0.044 1 452 39 39 GLU N N 121.496 0.008 1 453 40 40 PHE H H 8.578 0.003 1 454 40 40 PHE HA H 4.036 0.001 1 455 40 40 PHE HB2 H 2.764 0.000 2 456 40 40 PHE HB3 H 2.982 0.000 2 457 40 40 PHE HD1 H 6.899 0.000 3 458 40 40 PHE HD2 H 6.899 0.000 3 459 40 40 PHE HE1 H 6.894 0.000 3 460 40 40 PHE HE2 H 6.894 0.000 3 461 40 40 PHE HZ H 6.809 0.000 1 462 40 40 PHE C C 178.959 0.000 1 463 40 40 PHE CA C 61.762 0.107 1 464 40 40 PHE CB C 39.928 0.016 1 465 40 40 PHE CD1 C 131.452 0.006 3 466 40 40 PHE CD2 C 131.452 0.006 3 467 40 40 PHE CE1 C 131.113 0.005 3 468 40 40 PHE CE2 C 131.113 0.005 3 469 40 40 PHE CZ C 129.023 0.003 1 470 40 40 PHE N N 121.185 0.022 1 471 41 41 SER H H 8.559 0.003 1 472 41 41 SER HA H 3.755 0.000 1 473 41 41 SER HB2 H 3.681 0.000 2 474 41 41 SER HB3 H 3.748 0.000 2 475 41 41 SER C C 177.666 0.000 1 476 41 41 SER CA C 61.842 0.034 1 477 41 41 SER CB C 62.531 0.077 1 478 41 41 SER N N 114.325 0.014 1 479 42 42 LYS H H 7.471 0.003 1 480 42 42 LYS HA H 4.067 0.001 1 481 42 42 LYS HB2 H 1.874 0.000 2 482 42 42 LYS HB3 H 1.983 0.000 2 483 42 42 LYS HG2 H 1.409 0.000 2 484 42 42 LYS HG3 H 1.486 0.000 2 485 42 42 LYS HD2 H 1.486 0.000 1 486 42 42 LYS HD3 H 1.486 0.000 1 487 42 42 LYS HE2 H 2.944 0.000 1 488 42 42 LYS HE3 H 2.944 0.000 1 489 42 42 LYS C C 180.095 0.000 1 490 42 42 LYS CA C 59.495 0.015 1 491 42 42 LYS CB C 32.382 0.154 1 492 42 42 LYS CG C 24.871 0.036 1 493 42 42 LYS CD C 29.089 0.000 1 494 42 42 LYS CE C 41.985 0.000 1 495 42 42 LYS N N 121.621 0.010 1 496 43 43 LYS H H 7.788 0.007 1 497 43 43 LYS HA H 4.075 0.010 1 498 43 43 LYS HB2 H 1.786 0.000 2 499 43 43 LYS HB3 H 1.810 0.006 1 500 43 43 LYS HG2 H 1.413 0.000 2 501 43 43 LYS HG3 H 1.520 0.000 2 502 43 43 LYS HD2 H 1.623 0.000 1 503 43 43 LYS HE2 H 2.928 0.000 1 504 43 43 LYS HE3 H 2.928 0.000 1 505 43 43 LYS C C 181.348 0.000 1 506 43 43 LYS CA C 59.098 0.029 1 507 43 43 LYS CB C 31.702 0.007 1 508 43 43 LYS CG C 25.007 0.011 1 509 43 43 LYS CD C 28.858 0.000 1 510 43 43 LYS CE C 41.939 0.000 1 511 43 43 LYS N N 119.163 0.014 1 512 44 44 CYS H H 8.071 0.008 1 513 44 44 CYS HA H 4.110 0.006 1 514 44 44 CYS HB2 H 2.589 0.015 2 515 44 44 CYS HB3 H 3.074 0.003 2 516 44 44 CYS C C 177.925 0.000 1 517 44 44 CYS CA C 64.320 0.064 1 518 44 44 CYS CB C 26.927 0.053 1 519 44 44 CYS N N 117.281 0.012 1 520 45 45 SER H H 8.387 0.003 1 521 45 45 SER HA H 4.268 0.000 1 522 45 45 SER HB2 H 4.013 0.001 2 523 45 45 SER HB3 H 4.074 0.000 2 524 45 45 SER C C 178.326 0.000 1 525 45 45 SER CA C 62.152 0.012 1 526 45 45 SER CB C 62.795 0.058 1 527 45 45 SER N N 117.053 0.015 1 528 46 46 GLU H H 7.988 0.006 1 529 46 46 GLU HA H 4.079 0.015 1 530 46 46 GLU HB2 H 2.098 0.000 2 531 46 46 GLU HB3 H 2.191 0.000 2 532 46 46 GLU HG2 H 2.334 0.000 2 533 46 46 GLU HG3 H 2.462 0.000 2 534 46 46 GLU C C 180.437 0.000 1 535 46 46 GLU CA C 59.298 0.010 1 536 46 46 GLU CB C 29.561 0.006 1 537 46 46 GLU CG C 36.409 0.141 1 538 46 46 GLU N N 120.506 0.036 1 539 47 47 ARG H H 7.954 0.014 1 540 47 47 ARG HA H 4.162 0.000 1 541 47 47 ARG HB2 H 2.150 0.000 2 542 47 47 ARG HB3 H 2.231 0.010 2 543 47 47 ARG HG2 H 1.869 0.000 2 544 47 47 ARG HG3 H 1.934 0.000 2 545 47 47 ARG HD2 H 3.209 0.000 2 546 47 47 ARG HD3 H 3.367 0.000 2 547 47 47 ARG C C 179.987 0.000 1 548 47 47 ARG CA C 58.640 0.067 1 549 47 47 ARG CB C 30.582 0.113 1 550 47 47 ARG CG C 27.380 0.033 1 551 47 47 ARG CD C 43.656 0.074 1 552 47 47 ARG N N 119.074 0.026 1 553 48 48 TRP H H 8.721 0.006 1 554 48 48 TRP HA H 4.356 0.005 1 555 48 48 TRP HB2 H 3.333 0.012 2 556 48 48 TRP HB3 H 3.390 0.002 2 557 48 48 TRP HD1 H 6.961 0.000 1 558 48 48 TRP HE1 H 10.174 0.000 1 559 48 48 TRP HE3 H 6.122 0.000 1 560 48 48 TRP HZ2 H 7.586 0.000 1 561 48 48 TRP HZ3 H 6.436 0.000 1 562 48 48 TRP HH2 H 7.090 0.000 1 563 48 48 TRP C C 179.340 0.000 1 564 48 48 TRP CA C 59.689 0.037 1 565 48 48 TRP CB C 30.744 0.048 1 566 48 48 TRP CD1 C 127.430 0.005 1 567 48 48 TRP CE3 C 121.442 0.000 1 568 48 48 TRP CZ2 C 114.238 0.007 1 569 48 48 TRP CZ3 C 121.812 0.012 1 570 48 48 TRP CH2 C 123.806 0.005 1 571 48 48 TRP N N 120.896 0.024 1 572 48 48 TRP NE1 N 127.836 0.001 1 573 49 49 LYS H H 7.684 0.007 1 574 49 49 LYS HA H 4.031 0.000 1 575 49 49 LYS HB2 H 1.969 0.002 2 576 49 49 LYS HB3 H 1.972 0.000 2 577 49 49 LYS HG2 H 1.514 0.001 2 578 49 49 LYS HG3 H 1.729 0.000 2 579 49 49 LYS HD2 H 1.705 0.000 1 580 49 49 LYS HD3 H 1.705 0.000 1 581 49 49 LYS HE2 H 2.935 0.000 1 582 49 49 LYS HE3 H 2.935 0.000 1 583 49 49 LYS C C 179.267 0.000 1 584 49 49 LYS CA C 58.932 0.008 1 585 49 49 LYS CB C 32.960 0.056 1 586 49 49 LYS CG C 25.521 0.017 1 587 49 49 LYS CD C 29.576 0.050 1 588 49 49 LYS CE C 41.988 0.000 1 589 49 49 LYS N N 114.334 0.012 1 590 50 50 THR H H 7.414 0.006 1 591 50 50 THR HA H 4.387 0.002 1 592 50 50 THR HB H 4.462 0.007 1 593 50 50 THR HG2 H 1.261 0.001 1 594 50 50 THR C C 176.014 0.000 1 595 50 50 THR CA C 61.360 0.027 1 596 50 50 THR CB C 69.777 0.033 1 597 50 50 THR CG2 C 21.736 0.038 1 598 50 50 THR N N 106.338 0.015 1 599 51 51 MET H H 7.133 0.005 1 600 51 51 MET HA H 4.208 0.000 1 601 51 51 MET HB2 H 1.650 0.000 2 602 51 51 MET HB3 H 1.819 0.000 2 603 51 51 MET HG2 H 2.536 0.000 1 604 51 51 MET HG3 H 2.536 0.000 1 605 51 51 MET HE H 1.814 0.000 1 606 51 51 MET C C 177.029 0.000 1 607 51 51 MET CA C 56.413 0.000 1 608 51 51 MET CB C 35.103 0.039 1 609 51 51 MET CG C 31.449 0.018 1 610 51 51 MET CE C 16.366 0.003 1 611 51 51 MET N N 123.497 0.076 1 612 52 52 SER H H 9.002 0.003 1 613 52 52 SER HA H 4.354 0.003 1 614 52 52 SER HB2 H 4.072 0.005 2 615 52 52 SER HB3 H 4.340 0.000 2 616 52 52 SER C C 175.791 0.000 1 617 52 52 SER CA C 57.199 0.100 1 618 52 52 SER CB C 65.433 0.036 1 619 52 52 SER N N 119.527 0.013 1 620 53 53 ALA H H 8.862 0.005 1 621 53 53 ALA HA H 3.919 0.005 1 622 53 53 ALA HB H 1.431 0.001 1 623 53 53 ALA C C 182.403 0.000 1 624 53 53 ALA CA C 55.462 0.026 1 625 53 53 ALA CB C 17.818 0.028 1 626 53 53 ALA N N 123.016 0.018 1 627 54 54 LYS H H 8.254 0.004 1 628 54 54 LYS HA H 4.057 0.003 1 629 54 54 LYS HB2 H 1.857 0.003 1 630 54 54 LYS HB3 H 1.857 0.003 1 631 54 54 LYS HG2 H 1.435 0.000 1 632 54 54 LYS HG3 H 1.435 0.000 1 633 54 54 LYS HD2 H 1.715 0.000 1 634 54 54 LYS HD3 H 1.715 0.000 1 635 54 54 LYS HE2 H 2.948 0.000 1 636 54 54 LYS HE3 H 2.948 0.000 1 637 54 54 LYS C C 180.752 0.000 1 638 54 54 LYS CA C 59.106 0.019 1 639 54 54 LYS CB C 32.398 0.008 1 640 54 54 LYS CG C 24.896 0.000 1 641 54 54 LYS CD C 28.827 0.000 1 642 54 54 LYS CE C 41.833 0.000 1 643 54 54 LYS N N 117.698 0.017 1 644 55 55 GLU H H 7.652 0.004 1 645 55 55 GLU HA H 4.071 0.002 1 646 55 55 GLU HB2 H 2.144 0.001 2 647 55 55 GLU HB3 H 2.217 0.001 2 648 55 55 GLU HG2 H 2.376 0.000 1 649 55 55 GLU HG3 H 2.376 0.000 1 650 55 55 GLU C C 179.888 0.000 1 651 55 55 GLU CA C 59.121 0.098 1 652 55 55 GLU CB C 30.230 0.054 1 653 55 55 GLU CG C 37.686 0.096 1 654 55 55 GLU N N 120.039 0.027 1 655 56 56 LYS H H 8.115 0.005 1 656 56 56 LYS HA H 4.098 0.000 1 657 56 56 LYS HB2 H 1.566 0.000 2 658 56 56 LYS HB3 H 1.766 0.000 2 659 56 56 LYS HG2 H -0.012 0.000 2 660 56 56 LYS HG3 H 0.997 0.000 2 661 56 56 LYS HD2 H 0.819 0.000 2 662 56 56 LYS HD3 H 0.866 0.000 2 663 56 56 LYS HE2 H 1.245 0.000 2 664 56 56 LYS HE3 H 1.928 0.000 2 665 56 56 LYS C C 180.132 0.000 1 666 56 56 LYS CA C 59.502 0.001 1 667 56 56 LYS CB C 32.855 0.000 1 668 56 56 LYS CG C 26.238 0.001 1 669 56 56 LYS CD C 29.199 0.004 1 670 56 56 LYS CE C 41.971 0.006 1 671 56 56 LYS N N 116.710 0.020 1 672 57 57 GLY H H 7.855 0.004 1 673 57 57 GLY HA2 H 3.863 0.000 2 674 57 57 GLY HA3 H 4.032 0.000 2 675 57 57 GLY C C 176.353 0.000 1 676 57 57 GLY CA C 47.874 0.049 1 677 57 57 GLY N N 106.706 0.008 1 678 58 58 LYS H H 7.865 0.003 1 679 58 58 LYS HA H 4.067 0.007 1 680 58 58 LYS HB2 H 1.337 0.008 2 681 58 58 LYS HB3 H 1.641 0.006 2 682 58 58 LYS HG2 H 0.820 0.000 2 683 58 58 LYS HG3 H 0.873 0.000 2 684 58 58 LYS HD2 H 1.476 0.000 1 685 58 58 LYS HD3 H 1.476 0.000 1 686 58 58 LYS HE2 H 2.562 0.000 2 687 58 58 LYS HE3 H 2.792 0.000 2 688 58 58 LYS C C 179.696 0.000 1 689 58 58 LYS CA C 58.964 0.009 1 690 58 58 LYS CB C 31.733 0.091 1 691 58 58 LYS CG C 23.627 0.018 1 692 58 58 LYS CD C 29.089 0.000 1 693 58 58 LYS CE C 41.726 0.015 1 694 58 58 LYS N N 119.114 0.010 1 695 59 59 PHE H H 7.284 0.003 1 696 59 59 PHE HA H 4.457 0.013 1 697 59 59 PHE HB2 H 3.399 0.008 2 698 59 59 PHE HB3 H 4.129 0.007 2 699 59 59 PHE HD1 H 7.604 0.000 3 700 59 59 PHE HD2 H 7.604 0.000 3 701 59 59 PHE HE1 H 7.732 0.000 3 702 59 59 PHE HE2 H 7.732 0.000 3 703 59 59 PHE HZ H 7.800 0.000 1 704 59 59 PHE C C 179.638 0.000 1 705 59 59 PHE CA C 60.845 0.052 1 706 59 59 PHE CB C 38.788 0.162 1 707 59 59 PHE CD1 C 132.157 0.012 3 708 59 59 PHE CD2 C 132.157 0.012 3 709 59 59 PHE CE1 C 132.179 0.000 3 710 59 59 PHE CE2 C 132.179 0.000 3 711 59 59 PHE CZ C 130.459 0.000 1 712 59 59 PHE N N 119.468 0.062 1 713 60 60 GLU H H 8.405 0.003 1 714 60 60 GLU HA H 4.442 0.000 1 715 60 60 GLU HB2 H 2.241 0.000 2 716 60 60 GLU HB3 H 2.349 0.000 2 717 60 60 GLU HG2 H 2.514 0.000 2 718 60 60 GLU HG3 H 2.571 0.000 2 719 60 60 GLU C C 181.322 0.000 1 720 60 60 GLU CA C 59.269 0.014 1 721 60 60 GLU CB C 28.860 0.085 1 722 60 60 GLU CG C 35.921 0.032 1 723 60 60 GLU N N 121.775 0.029 1 724 61 61 ASP H H 8.607 0.004 1 725 61 61 ASP HA H 4.446 0.001 1 726 61 61 ASP HB2 H 2.587 0.009 2 727 61 61 ASP HB3 H 2.771 0.000 2 728 61 61 ASP C C 180.889 0.000 1 729 61 61 ASP CA C 57.675 0.004 1 730 61 61 ASP CB C 39.619 0.040 1 731 61 61 ASP N N 120.932 0.042 1 732 62 62 MET H H 7.380 0.002 1 733 62 62 MET HA H 3.786 0.000 1 734 62 62 MET HB2 H 0.495 0.001 2 735 62 62 MET HB3 H 1.698 0.000 2 736 62 62 MET HG2 H 2.208 0.000 2 737 62 62 MET HG3 H 2.668 0.000 2 738 62 62 MET HE H 1.915 0.000 1 739 62 62 MET C C 179.675 0.000 1 740 62 62 MET CA C 59.350 0.003 1 741 62 62 MET CB C 31.752 0.192 1 742 62 62 MET CG C 32.313 0.076 1 743 62 62 MET CE C 17.957 0.000 1 744 62 62 MET N N 120.526 0.008 1 745 63 63 ALA H H 7.993 0.006 1 746 63 63 ALA HA H 4.384 0.007 1 747 63 63 ALA HB H 1.780 0.001 1 748 63 63 ALA C C 181.806 0.000 1 749 63 63 ALA CA C 55.498 0.056 1 750 63 63 ALA CB C 18.506 0.028 1 751 63 63 ALA N N 122.909 0.050 1 752 64 64 LYS H H 8.577 0.002 1 753 64 64 LYS HA H 4.131 0.000 1 754 64 64 LYS HB2 H 2.016 0.000 1 755 64 64 LYS HB3 H 2.016 0.000 1 756 64 64 LYS HG2 H 1.501 0.001 2 757 64 64 LYS HG3 H 1.712 0.001 2 758 64 64 LYS HD2 H 1.755 0.017 1 759 64 64 LYS HD3 H 1.755 0.017 1 760 64 64 LYS HE2 H 3.025 0.000 1 761 64 64 LYS HE3 H 3.025 0.000 1 762 64 64 LYS C C 180.987 0.000 1 763 64 64 LYS CA C 60.097 0.025 1 764 64 64 LYS CB C 32.576 0.041 1 765 64 64 LYS CG C 25.427 0.005 1 766 64 64 LYS CD C 29.668 0.000 1 767 64 64 LYS CE C 42.069 0.000 1 768 64 64 LYS N N 121.944 0.073 1 769 65 65 ALA H H 7.917 0.006 1 770 65 65 ALA HA H 4.297 0.006 1 771 65 65 ALA HB H 1.556 0.012 1 772 65 65 ALA C C 181.878 0.000 1 773 65 65 ALA CA C 54.788 0.043 1 774 65 65 ALA CB C 17.725 0.033 1 775 65 65 ALA N N 122.617 0.088 1 776 66 66 ASP H H 8.361 0.003 1 777 66 66 ASP HA H 4.937 0.001 1 778 66 66 ASP HB2 H 3.116 0.006 2 779 66 66 ASP HB3 H 3.141 0.012 2 780 66 66 ASP C C 178.903 0.000 1 781 66 66 ASP CA C 57.464 0.020 1 782 66 66 ASP CB C 42.815 0.026 1 783 66 66 ASP N N 120.199 0.020 1 784 67 67 LYS H H 8.212 0.009 1 785 67 67 LYS HA H 4.066 0.004 1 786 67 67 LYS HB2 H 1.998 0.013 2 787 67 67 LYS HB3 H 2.128 0.016 2 788 67 67 LYS HG2 H 1.492 0.000 1 789 67 67 LYS HG3 H 1.492 0.000 1 790 67 67 LYS HD2 H 1.777 0.000 1 791 67 67 LYS HD3 H 1.777 0.000 1 792 67 67 LYS HE2 H 3.097 0.000 1 793 67 67 LYS HE3 H 3.097 0.000 1 794 67 67 LYS C C 178.960 0.000 1 795 67 67 LYS CA C 59.765 0.011 1 796 67 67 LYS CB C 32.476 0.002 1 797 67 67 LYS CG C 25.066 0.000 1 798 67 67 LYS CD C 30.029 0.000 1 799 67 67 LYS CE C 42.406 0.000 1 800 67 67 LYS N N 120.267 0.040 1 801 68 68 ALA H H 7.467 0.005 1 802 68 68 ALA HA H 4.306 0.008 1 803 68 68 ALA HB H 1.563 0.017 1 804 68 68 ALA C C 181.468 0.000 1 805 68 68 ALA CA C 54.828 0.090 1 806 68 68 ALA CB C 17.809 0.018 1 807 68 68 ALA N N 120.487 0.006 1 808 69 69 ARG H H 7.961 0.003 1 809 69 69 ARG HA H 4.078 0.000 1 810 69 69 ARG HB2 H 2.055 0.000 2 811 69 69 ARG HB3 H 2.517 0.000 2 812 69 69 ARG HG2 H 1.413 0.000 2 813 69 69 ARG HG3 H 1.495 0.000 2 814 69 69 ARG C C 179.224 0.000 1 815 69 69 ARG CA C 59.241 0.079 1 816 69 69 ARG CB C 27.453 0.051 1 817 69 69 ARG CG C 24.897 0.000 1 818 69 69 ARG N N 120.652 0.032 1 819 70 70 TYR H H 8.593 0.007 1 820 70 70 TYR HA H 3.992 0.014 1 821 70 70 TYR HB2 H 3.083 0.005 2 822 70 70 TYR HB3 H 3.184 0.000 2 823 70 70 TYR HD1 H 7.211 0.000 3 824 70 70 TYR HD2 H 7.211 0.000 3 825 70 70 TYR HE1 H 6.807 0.000 3 826 70 70 TYR HE2 H 6.807 0.000 3 827 70 70 TYR C C 177.820 0.000 1 828 70 70 TYR CA C 62.371 0.014 1 829 70 70 TYR CB C 39.347 0.040 1 830 70 70 TYR CD1 C 133.423 0.000 3 831 70 70 TYR CD2 C 133.423 0.000 3 832 70 70 TYR CE1 C 118.235 0.000 3 833 70 70 TYR CE2 C 118.235 0.000 3 834 70 70 TYR N N 121.581 0.021 1 835 71 71 GLU H H 8.430 0.002 1 836 71 71 GLU HA H 3.779 0.000 1 837 71 71 GLU HB2 H 2.058 0.000 2 838 71 71 GLU HB3 H 2.152 0.000 2 839 71 71 GLU HG2 H 2.407 0.000 2 840 71 71 GLU HG3 H 2.744 0.000 2 841 71 71 GLU C C 180.547 0.000 1 842 71 71 GLU CA C 59.386 0.014 1 843 71 71 GLU CB C 29.274 0.037 1 844 71 71 GLU CG C 37.062 0.031 1 845 71 71 GLU N N 116.694 0.015 1 846 72 72 ARG H H 8.007 0.005 1 847 72 72 ARG HA H 4.105 0.008 1 848 72 72 ARG HB2 H 2.020 0.001 1 849 72 72 ARG HB3 H 2.020 0.001 1 850 72 72 ARG HG2 H 1.638 0.000 2 851 72 72 ARG HG3 H 1.758 0.000 2 852 72 72 ARG HD2 H 3.274 0.000 1 853 72 72 ARG HD3 H 3.274 0.000 1 854 72 72 ARG C C 180.676 0.000 1 855 72 72 ARG CA C 59.398 0.012 1 856 72 72 ARG CB C 30.058 0.044 1 857 72 72 ARG CG C 27.342 0.042 1 858 72 72 ARG CD C 43.445 0.000 1 859 72 72 ARG N N 119.041 0.019 1 860 73 73 GLU H H 8.483 0.002 1 861 73 73 GLU HA H 4.020 0.018 1 862 73 73 GLU HB2 H 1.637 0.000 2 863 73 73 GLU HB3 H 2.056 0.036 2 864 73 73 GLU HG2 H 2.163 0.000 2 865 73 73 GLU HG3 H 2.648 0.000 2 866 73 73 GLU C C 180.892 0.000 1 867 73 73 GLU CA C 59.356 0.118 1 868 73 73 GLU CB C 27.460 0.053 1 869 73 73 GLU CG C 37.627 0.016 1 870 73 73 GLU N N 119.530 0.008 1 871 74 74 MET H H 8.449 0.002 1 872 74 74 MET HA H 4.447 0.001 1 873 74 74 MET HB2 H 1.883 0.000 2 874 74 74 MET HB3 H 1.886 0.003 2 875 74 74 MET HG2 H 1.987 0.000 2 876 74 74 MET HG3 H 2.302 0.000 2 877 74 74 MET HE H 2.020 0.000 1 878 74 74 MET C C 179.791 0.000 1 879 74 74 MET CA C 55.882 0.000 1 880 74 74 MET CB C 30.671 0.141 1 881 74 74 MET CG C 32.268 0.064 1 882 74 74 MET CE C 16.189 0.000 1 883 74 74 MET N N 117.100 0.006 1 884 75 75 LYS H H 7.511 0.004 1 885 75 75 LYS HA H 4.182 0.005 1 886 75 75 LYS HB2 H 1.993 0.015 1 887 75 75 LYS HB3 H 1.993 0.015 1 888 75 75 LYS HG2 H 1.557 0.000 2 889 75 75 LYS HG3 H 1.705 0.000 2 890 75 75 LYS HD2 H 1.705 0.000 1 891 75 75 LYS HE2 H 2.979 0.000 1 892 75 75 LYS HE3 H 2.979 0.000 1 893 75 75 LYS C C 179.046 0.000 1 894 75 75 LYS CA C 58.633 0.042 1 895 75 75 LYS CB C 32.531 0.090 1 896 75 75 LYS CG C 25.128 0.000 1 897 75 75 LYS CD C 29.187 0.000 1 898 75 75 LYS CE C 42.003 0.000 1 899 75 75 LYS N N 118.484 0.045 1 900 76 76 THR H H 7.337 0.006 1 901 76 76 THR HA H 4.391 0.004 1 902 76 76 THR HB H 4.441 0.000 1 903 76 76 THR HG2 H 1.203 0.000 1 904 76 76 THR C C 175.182 0.000 1 905 76 76 THR CA C 61.352 0.000 1 906 76 76 THR CB C 69.207 0.082 1 907 76 76 THR CG2 C 21.693 0.009 1 908 76 76 THR N N 106.656 0.093 1 909 77 77 TYR H H 7.495 0.005 1 910 77 77 TYR HA H 4.532 0.004 1 911 77 77 TYR HB2 H 2.952 0.004 2 912 77 77 TYR HB3 H 3.077 0.004 2 913 77 77 TYR HD1 H 7.087 0.000 3 914 77 77 TYR HD2 H 7.087 0.000 3 915 77 77 TYR HE1 H 6.739 0.000 3 916 77 77 TYR HE2 H 6.739 0.000 3 917 77 77 TYR C C 175.532 0.000 1 918 77 77 TYR CA C 58.388 0.055 1 919 77 77 TYR CB C 39.105 0.033 1 920 77 77 TYR CD1 C 133.223 0.000 3 921 77 77 TYR CD2 C 133.223 0.000 3 922 77 77 TYR CE1 C 117.660 0.000 3 923 77 77 TYR CE2 C 117.660 0.000 3 924 77 77 TYR N N 123.458 0.037 1 925 78 78 ILE H H 7.782 0.003 1 926 78 78 ILE HA H 4.289 0.008 1 927 78 78 ILE HB H 1.666 0.011 1 928 78 78 ILE HG12 H 1.024 0.000 2 929 78 78 ILE HG13 H 1.439 0.000 2 930 78 78 ILE HG2 H 0.801 0.000 1 931 78 78 ILE HD1 H 0.799 0.002 1 932 78 78 ILE CA C 57.281 0.081 1 933 78 78 ILE CB C 39.063 0.040 1 934 78 78 ILE CG1 C 26.694 0.009 1 935 78 78 ILE CG2 C 16.899 0.000 1 936 78 78 ILE CD1 C 12.539 0.000 1 937 78 78 ILE N N 128.921 0.030 1 938 79 79 PRO HA H 4.417 0.009 1 939 79 79 PRO HB2 H 1.905 0.000 2 940 79 79 PRO HB3 H 2.350 0.010 2 941 79 79 PRO HG2 H 1.986 0.000 2 942 79 79 PRO HG3 H 2.044 0.000 2 943 79 79 PRO HD2 H 3.512 0.012 2 944 79 79 PRO HD3 H 3.597 0.012 2 945 79 79 PRO CA C 61.034 0.045 1 946 79 79 PRO CB C 30.895 0.032 1 947 79 79 PRO CG C 27.223 0.002 1 948 79 79 PRO CD C 50.744 0.013 1 949 80 80 PRO HA H 4.408 0.006 1 950 80 80 PRO HB2 H 1.904 0.006 2 951 80 80 PRO HB3 H 2.297 0.003 2 952 80 80 PRO HG2 H 2.019 0.009 1 953 80 80 PRO HG3 H 2.019 0.009 1 954 80 80 PRO HD2 H 3.628 0.009 2 955 80 80 PRO HD3 H 3.859 0.008 2 956 80 80 PRO C C 178.001 0.000 1 957 80 80 PRO CA C 62.759 0.082 1 958 80 80 PRO CB C 32.112 0.046 1 959 80 80 PRO CG C 27.410 0.012 1 960 80 80 PRO CD C 50.591 0.045 1 961 81 81 LYS H H 8.396 0.003 1 962 81 81 LYS HA H 4.276 0.009 1 963 81 81 LYS HB2 H 1.809 0.006 2 964 81 81 LYS HB3 H 1.813 0.000 2 965 81 81 LYS HG2 H 1.460 0.000 1 966 81 81 LYS HG3 H 1.460 0.000 1 967 81 81 LYS HD2 H 1.698 0.000 1 968 81 81 LYS HD3 H 1.698 0.000 1 969 81 81 LYS HE2 H 3.025 0.000 1 970 81 81 LYS HE3 H 3.025 0.000 1 971 81 81 LYS C C 178.331 0.000 1 972 81 81 LYS CA C 56.655 0.067 1 973 81 81 LYS CB C 33.123 0.010 1 974 81 81 LYS CG C 24.643 0.000 1 975 81 81 LYS CD C 29.078 0.080 1 976 81 81 LYS CE C 42.151 0.004 1 977 81 81 LYS N N 121.427 0.035 1 978 82 82 GLY H H 8.455 0.003 1 979 82 82 GLY HA2 H 3.949 0.000 1 980 82 82 GLY HA3 H 3.949 0.000 1 981 82 82 GLY C C 174.296 0.000 1 982 82 82 GLY CA C 45.326 0.000 1 983 82 82 GLY N N 110.760 0.011 1 984 83 83 GLU H H 7.885 0.002 1 985 83 83 GLU HA H 4.156 0.002 1 986 83 83 GLU HB2 H 2.079 0.014 1 987 83 83 GLU HB3 H 1.869 0.008 1 988 83 83 GLU HG2 H 2.181 0.005 1 989 83 83 GLU HG3 H 2.181 0.005 1 990 83 83 GLU CA C 57.854 0.057 1 991 83 83 GLU CB C 31.219 0.108 1 992 83 83 GLU CG C 36.701 0.000 1 993 83 83 GLU N N 125.324 0.025 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D 1H-13C NOESY, X-filteref' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '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 p53 _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 MET HA H 4.442 0.013 1 2 1 1 MET HB2 H 2.013 0.013 2 3 1 1 MET HB3 H 2.516 0.002 2 4 1 1 MET HG2 H 2.507 0.000 1 5 1 1 MET C C 175.517 0.000 1 6 1 1 MET CA C 55.540 0.066 1 7 1 1 MET CB C 32.043 0.184 1 8 2 2 GLU H H 8.652 0.011 1 9 2 2 GLU HA H 4.293 0.003 1 10 2 2 GLU HB2 H 1.954 0.027 2 11 2 2 GLU HB3 H 2.039 0.002 2 12 2 2 GLU HG2 H 2.246 0.021 2 13 2 2 GLU HG3 H 2.277 0.000 2 14 2 2 GLU C C 176.141 0.000 1 15 2 2 GLU CA C 56.472 0.041 1 16 2 2 GLU CB C 30.302 0.109 1 17 2 2 GLU CG C 36.304 0.023 1 18 2 2 GLU N N 122.378 0.024 1 19 3 3 GLU H H 8.462 0.005 1 20 3 3 GLU HA H 4.576 0.005 1 21 3 3 GLU HB2 H 1.891 0.011 2 22 3 3 GLU HB3 H 2.028 0.005 2 23 3 3 GLU HG2 H 2.290 0.000 1 24 3 3 GLU CA C 54.349 0.024 1 25 3 3 GLU CB C 29.930 0.024 1 26 3 3 GLU CG C 36.285 0.000 1 27 3 3 GLU N N 123.125 0.016 1 28 4 4 PRO HA H 4.414 0.011 1 29 4 4 PRO HB2 H 1.902 0.002 2 30 4 4 PRO HB3 H 2.290 0.007 2 31 4 4 PRO HG2 H 2.003 0.032 1 32 4 4 PRO HD2 H 3.672 0.000 2 33 4 4 PRO HD3 H 3.790 0.027 2 34 4 4 PRO C C 177.015 0.000 1 35 4 4 PRO CA C 63.015 0.078 1 36 4 4 PRO CB C 32.077 0.016 1 37 4 4 PRO CG C 27.292 0.016 1 38 4 4 PRO CD C 50.685 0.013 1 39 5 5 GLN H H 8.566 0.006 1 40 5 5 GLN HA H 4.351 0.009 1 41 5 5 GLN HB2 H 2.050 0.044 2 42 5 5 GLN HB3 H 2.119 0.004 2 43 5 5 GLN HG2 H 2.385 0.025 1 44 5 5 GLN HE21 H 6.896 0.000 1 45 5 5 GLN HE22 H 7.612 0.000 1 46 5 5 GLN C C 175.982 0.000 1 47 5 5 GLN CA C 55.581 0.002 1 48 5 5 GLN CB C 29.622 0.106 1 49 5 5 GLN CG C 33.902 0.022 1 50 5 5 GLN N N 120.568 0.027 1 51 5 5 GLN NE2 N 112.661 0.001 1 52 6 6 SER H H 8.393 0.005 1 53 6 6 SER HA H 4.434 0.005 1 54 6 6 SER HB2 H 3.826 0.002 2 55 6 6 SER HB3 H 3.867 0.001 2 56 6 6 SER C C 173.295 0.000 1 57 6 6 SER CA C 58.268 0.090 1 58 6 6 SER CB C 64.022 0.003 1 59 6 6 SER N N 117.321 0.010 1 60 7 7 ASP H H 8.446 0.005 1 61 7 7 ASP HA H 4.912 0.010 1 62 7 7 ASP HB2 H 2.543 0.010 2 63 7 7 ASP HB3 H 2.786 0.005 2 64 7 7 ASP CA C 52.187 0.042 1 65 7 7 ASP CB C 41.286 0.021 1 66 7 7 ASP N N 123.218 0.033 1 67 8 8 PRO HA H 4.448 0.013 1 68 8 8 PRO HB2 H 1.902 0.003 2 69 8 8 PRO HB3 H 2.280 0.011 2 70 8 8 PRO HG2 H 2.010 0.000 1 71 8 8 PRO HD2 H 3.677 0.000 2 72 8 8 PRO HD3 H 3.834 0.012 2 73 8 8 PRO C C 177.287 0.000 1 74 8 8 PRO CA C 63.379 0.091 1 75 8 8 PRO CB C 32.062 0.064 1 76 8 8 PRO CG C 27.004 0.000 1 77 8 8 PRO CD C 50.815 0.001 1 78 9 9 SER H H 8.533 0.004 1 79 9 9 SER HA H 4.397 0.004 1 80 9 9 SER HB2 H 3.890 0.005 1 81 9 9 SER C C 174.237 0.000 1 82 9 9 SER CA C 58.940 0.000 1 83 9 9 SER CB C 63.720 0.073 1 84 9 9 SER N N 115.588 0.012 1 85 10 10 VAL H H 7.871 0.004 1 86 10 10 VAL HA H 4.184 0.003 1 87 10 10 VAL HB H 2.114 0.004 1 88 10 10 VAL HG1 H 0.922 0.002 2 89 10 10 VAL HG2 H 0.924 0.001 2 90 10 10 VAL C C 175.758 0.000 1 91 10 10 VAL CA C 61.842 0.002 1 92 10 10 VAL CB C 32.897 0.023 1 93 10 10 VAL CG1 C 20.795 0.015 2 94 10 10 VAL CG2 C 20.810 0.006 2 95 10 10 VAL N N 120.621 0.015 1 96 11 11 GLU H H 8.341 0.006 1 97 11 11 GLU HA H 4.575 0.000 1 98 11 11 GLU HB2 H 1.890 0.000 2 99 11 11 GLU HB3 H 2.035 0.000 2 100 11 11 GLU HG2 H 2.288 0.000 1 101 11 11 GLU CA C 54.259 0.048 1 102 11 11 GLU CB C 29.914 0.028 1 103 11 11 GLU CG C 35.952 0.000 1 104 11 11 GLU N N 125.690 0.031 1 105 12 12 PRO HD2 H 3.866 0.000 1 106 12 12 PRO HD3 H 3.866 0.000 1 107 13 13 PRO HA H 4.445 0.000 1 108 13 13 PRO HB2 H 1.902 0.000 2 109 13 13 PRO HB3 H 2.289 0.000 2 110 13 13 PRO HG2 H 1.981 0.000 1 111 13 13 PRO HD2 H 3.628 0.000 2 112 13 13 PRO HD3 H 3.797 0.000 2 113 13 13 PRO C C 177.111 0.000 1 114 13 13 PRO CA C 62.744 0.000 1 115 13 13 PRO CB C 31.976 0.013 1 116 13 13 PRO CG C 27.287 0.000 1 117 13 13 PRO CD C 50.382 0.000 1 118 14 14 LEU H H 8.353 0.005 1 119 14 14 LEU HA H 4.323 0.004 1 120 14 14 LEU HB2 H 1.584 0.000 2 121 14 14 LEU HB3 H 1.636 0.012 2 122 14 14 LEU HD1 H 0.927 0.006 1 123 14 14 LEU HD2 H 0.886 0.003 1 124 14 14 LEU C C 177.801 0.000 1 125 14 14 LEU CA C 55.248 0.058 1 126 14 14 LEU CB C 42.317 0.068 1 127 14 14 LEU CD1 C 24.990 0.000 1 128 14 14 LEU CD2 C 23.670 0.000 1 129 14 14 LEU N N 121.962 0.013 1 130 15 15 SER H H 8.345 0.005 1 131 15 15 SER HA H 4.444 0.007 1 132 15 15 SER HB2 H 3.826 0.000 2 133 15 15 SER HB3 H 3.859 0.023 2 134 15 15 SER C C 174.336 0.000 1 135 15 15 SER CA C 58.100 0.000 1 136 15 15 SER CB C 63.795 0.080 1 137 15 15 SER N N 116.301 0.012 1 138 16 16 GLN H H 8.521 0.006 1 139 16 16 GLN HA H 4.305 0.008 1 140 16 16 GLN HB2 H 1.996 0.016 2 141 16 16 GLN HB3 H 2.120 0.008 2 142 16 16 GLN HG2 H 2.328 0.008 1 143 16 16 GLN HE21 H 6.896 0.000 1 144 16 16 GLN HE22 H 7.612 0.000 1 145 16 16 GLN C C 176.072 0.000 1 146 16 16 GLN CA C 56.125 0.016 1 147 16 16 GLN CB C 29.819 0.001 1 148 16 16 GLN CG C 33.849 0.000 1 149 16 16 GLN N N 122.080 0.047 1 150 16 16 GLN NE2 N 112.661 0.001 1 151 17 17 GLU H H 8.489 0.005 1 152 17 17 GLU HA H 4.257 0.008 1 153 17 17 GLU HB2 H 1.923 0.010 2 154 17 17 GLU HB3 H 2.036 0.000 2 155 17 17 GLU HG2 H 2.219 0.016 1 156 17 17 GLU C C 176.742 0.000 1 157 17 17 GLU CA C 57.021 0.002 1 158 17 17 GLU CB C 30.181 0.001 1 159 17 17 GLU CG C 36.369 0.027 1 160 17 17 GLU N N 121.433 0.011 1 161 18 18 THR H H 8.122 0.004 1 162 18 18 THR HA H 4.240 0.004 1 163 18 18 THR HB H 4.124 0.006 1 164 18 18 THR HG2 H 1.104 0.001 1 165 18 18 THR C C 174.157 0.000 1 166 18 18 THR CA C 61.922 0.000 1 167 18 18 THR CB C 69.708 0.056 1 168 18 18 THR CG2 C 21.579 0.018 1 169 18 18 THR N N 114.507 0.014 1 170 19 19 PHE H H 8.269 0.004 1 171 19 19 PHE HA H 4.573 0.002 1 172 19 19 PHE HB2 H 3.034 0.005 2 173 19 19 PHE HB3 H 3.139 0.003 2 174 19 19 PHE HD1 H 7.204 0.000 3 175 19 19 PHE HD2 H 7.204 0.000 3 176 19 19 PHE HE1 H 7.295 0.000 3 177 19 19 PHE HE2 H 7.295 0.000 3 178 19 19 PHE HZ H 7.247 0.000 1 179 19 19 PHE C C 175.869 0.000 1 180 19 19 PHE CA C 58.197 0.057 1 181 19 19 PHE CB C 39.357 0.020 1 182 19 19 PHE CD1 C 131.654 0.000 3 183 19 19 PHE CD2 C 131.654 0.000 3 184 19 19 PHE CE1 C 131.530 0.000 3 185 19 19 PHE CE2 C 131.530 0.000 3 186 19 19 PHE CZ C 129.797 0.000 1 187 19 19 PHE N N 121.719 0.026 1 188 20 20 SER H H 8.123 0.003 1 189 20 20 SER HA H 4.287 0.005 1 190 20 20 SER HB2 H 3.746 0.004 2 191 20 20 SER HB3 H 3.858 0.000 2 192 20 20 SER C C 174.320 0.000 1 193 20 20 SER CA C 58.921 0.005 1 194 20 20 SER CB C 63.811 0.008 1 195 20 20 SER N N 116.043 0.026 1 196 21 21 ASP H H 8.258 0.006 1 197 21 21 ASP HA H 4.541 0.001 1 198 21 21 ASP HB2 H 2.594 0.007 2 199 21 21 ASP HB3 H 2.703 0.000 2 200 21 21 ASP C C 177.033 0.000 1 201 21 21 ASP CA C 54.969 0.016 1 202 21 21 ASP CB C 40.830 0.068 1 203 21 21 ASP N N 121.509 0.029 1 204 22 22 LEU H H 7.934 0.004 1 205 22 22 LEU HA H 4.069 0.005 1 206 22 22 LEU HB2 H 1.387 0.016 2 207 22 22 LEU HB3 H 1.518 0.006 2 208 22 22 LEU HG H 1.536 0.000 1 209 22 22 LEU HD1 H 0.841 0.001 1 210 22 22 LEU HD2 H 0.772 0.003 1 211 22 22 LEU C C 178.338 0.000 1 212 22 22 LEU CA C 56.676 0.063 1 213 22 22 LEU CB C 41.792 0.011 1 214 22 22 LEU CG C 26.881 0.000 1 215 22 22 LEU CD1 C 24.918 0.003 1 216 22 22 LEU CD2 C 23.476 0.004 1 217 22 22 LEU N N 120.657 0.014 1 218 23 23 TRP H H 7.852 0.004 1 219 23 23 TRP HA H 4.502 0.001 1 220 23 23 TRP HB2 H 3.279 0.007 2 221 23 23 TRP HB3 H 3.299 0.010 2 222 23 23 TRP HD1 H 7.264 0.000 1 223 23 23 TRP HE1 H 10.181 0.001 1 224 23 23 TRP HE3 H 7.527 0.000 1 225 23 23 TRP HZ2 H 7.441 0.000 1 226 23 23 TRP HZ3 H 7.093 0.000 1 227 23 23 TRP HH2 H 7.173 0.000 1 228 23 23 TRP C C 176.877 0.000 1 229 23 23 TRP CA C 57.774 0.000 1 230 23 23 TRP CB C 28.931 0.015 1 231 23 23 TRP CD1 C 127.091 0.010 1 232 23 23 TRP CE3 C 120.851 0.007 1 233 23 23 TRP CZ2 C 114.613 0.004 1 234 23 23 TRP CZ3 C 121.936 0.001 1 235 23 23 TRP CH2 C 124.592 0.002 1 236 23 23 TRP N N 118.551 0.025 1 237 23 23 TRP NE1 N 128.967 0.008 1 238 24 24 LYS H H 7.568 0.003 1 239 24 24 LYS HA H 4.059 0.008 1 240 24 24 LYS HB2 H 1.620 0.018 2 241 24 24 LYS HB3 H 1.706 0.001 2 242 24 24 LYS HG2 H 1.124 0.002 1 243 24 24 LYS HG3 H 1.124 0.002 1 244 24 24 LYS HD2 H 1.596 0.000 1 245 24 24 LYS HD3 H 1.596 0.000 1 246 24 24 LYS HE2 H 2.922 0.003 1 247 24 24 LYS HE3 H 2.922 0.003 1 248 24 24 LYS C C 176.251 0.000 1 249 24 24 LYS CA C 56.887 0.027 1 250 24 24 LYS CB C 32.836 0.014 1 251 24 24 LYS CG C 24.697 0.028 1 252 24 24 LYS CD C 29.232 0.005 1 253 24 24 LYS CE C 42.164 0.013 1 254 24 24 LYS N N 119.709 0.028 1 255 25 25 LEU H H 7.831 0.004 1 256 25 25 LEU HA H 4.285 0.006 1 257 25 25 LEU HB2 H 1.583 0.002 2 258 25 25 LEU HB3 H 1.651 0.002 2 259 25 25 LEU HG H 1.622 0.002 1 260 25 25 LEU HD1 H 0.905 0.011 1 261 25 25 LEU HD2 H 0.850 0.000 1 262 25 25 LEU C C 177.196 0.000 1 263 25 25 LEU CA C 54.926 0.005 1 264 25 25 LEU CB C 42.356 0.008 1 265 25 25 LEU CG C 26.946 0.000 1 266 25 25 LEU CD1 C 25.180 0.005 1 267 25 25 LEU CD2 C 23.370 0.000 1 268 25 25 LEU N N 120.149 0.033 1 269 26 26 LEU H H 7.890 0.004 1 270 26 26 LEU HA H 4.585 0.008 1 271 26 26 LEU HB2 H 1.565 0.000 2 272 26 26 LEU HB3 H 1.627 0.014 2 273 26 26 LEU HG H 1.706 0.000 1 274 26 26 LEU HD1 H 0.926 0.000 1 275 26 26 LEU HD2 H 0.896 0.001 1 276 26 26 LEU CA C 53.052 0.000 1 277 26 26 LEU CB C 41.570 0.000 1 278 26 26 LEU CG C 27.040 0.000 1 279 26 26 LEU CD1 C 25.313 0.000 1 280 26 26 LEU CD2 C 23.155 0.010 1 281 26 26 LEU N N 122.897 0.029 1 282 27 27 PRO HA H 4.353 0.006 1 283 27 27 PRO HB2 H 1.912 0.006 2 284 27 27 PRO HB3 H 2.290 0.004 2 285 27 27 PRO HG2 H 1.993 0.027 1 286 27 27 PRO HG3 H 2.006 0.023 1 287 27 27 PRO HD2 H 3.649 0.013 2 288 27 27 PRO HD3 H 3.815 0.017 2 289 27 27 PRO C C 177.674 0.000 1 290 27 27 PRO CA C 63.558 0.076 1 291 27 27 PRO CB C 31.889 0.047 1 292 27 27 PRO CG C 27.352 0.002 1 293 27 27 PRO CD C 50.528 0.002 1 294 28 28 GLU H H 8.714 0.006 1 295 28 28 GLU HA H 4.195 0.001 1 296 28 28 GLU HB2 H 1.967 0.011 2 297 28 28 GLU HB3 H 2.005 0.017 2 298 28 28 GLU HG2 H 2.236 0.002 1 299 28 28 GLU HG3 H 2.263 0.000 2 300 28 28 GLU C C 176.410 0.000 1 301 28 28 GLU CA C 57.023 0.054 1 302 28 28 GLU CB C 29.946 0.016 1 303 28 28 GLU CG C 36.235 0.047 1 304 28 28 GLU N N 119.367 0.015 1 305 29 29 ASN H H 8.292 0.003 1 306 29 29 ASN HA H 4.739 0.007 1 307 29 29 ASN HB2 H 2.734 0.017 2 308 29 29 ASN HB3 H 2.816 0.000 2 309 29 29 ASN HD21 H 6.788 0.000 1 310 29 29 ASN HD22 H 7.561 0.000 1 311 29 29 ASN C C 174.545 0.000 1 312 29 29 ASN CA C 53.232 0.027 1 313 29 29 ASN CB C 39.020 0.039 1 314 29 29 ASN N N 118.356 0.032 1 315 29 29 ASN ND2 N 112.326 0.011 1 316 30 30 ASN H H 8.297 0.003 1 317 30 30 ASN HA H 4.722 0.008 1 318 30 30 ASN HB2 H 2.725 0.000 2 319 30 30 ASN HB3 H 2.820 0.000 2 320 30 30 ASN HD21 H 6.915 0.000 1 321 30 30 ASN HD22 H 7.561 0.000 1 322 30 30 ASN C C 174.694 0.000 1 323 30 30 ASN CA C 53.352 0.019 1 324 30 30 ASN CB C 39.152 0.000 1 325 30 30 ASN N N 119.024 0.017 1 326 30 30 ASN ND2 N 112.345 0.008 1 327 31 31 VAL H H 8.038 0.004 1 328 31 31 VAL HA H 4.094 0.001 1 329 31 31 VAL HB H 2.102 0.005 1 330 31 31 VAL HG1 H 0.922 0.006 1 331 31 31 VAL HG2 H 0.929 0.000 1 332 31 31 VAL C C 176.013 0.000 1 333 31 31 VAL CA C 62.497 0.005 1 334 31 31 VAL CB C 35.993 3.122 1 335 31 31 VAL CG1 C 20.417 0.006 1 336 31 31 VAL CG2 C 20.417 0.006 1 337 31 31 VAL N N 119.607 0.015 1 338 32 32 LEU H H 8.280 0.004 1 339 32 32 LEU HA H 4.389 0.002 1 340 32 32 LEU HB2 H 1.577 0.000 2 341 32 32 LEU HB3 H 1.653 0.000 2 342 32 32 LEU HG H 1.615 0.001 1 343 32 32 LEU HD1 H 0.921 0.000 1 344 32 32 LEU HD2 H 0.868 0.002 1 345 32 32 LEU C C 177.221 0.000 1 346 32 32 LEU CA C 54.954 0.000 1 347 32 32 LEU CB C 42.459 0.003 1 348 32 32 LEU CG C 27.033 0.000 1 349 32 32 LEU CD1 C 25.317 0.000 1 350 32 32 LEU CD2 C 23.505 0.004 1 351 32 32 LEU N N 124.759 0.053 1 352 33 33 SER H H 8.209 0.006 1 353 33 33 SER HA H 4.730 0.009 1 354 33 33 SER HB2 H 3.800 0.015 2 355 33 33 SER HB3 H 3.857 0.018 2 356 33 33 SER CA C 56.172 0.017 1 357 33 33 SER CB C 63.332 0.102 1 358 33 33 SER N N 117.482 0.011 1 359 34 34 PRO HA H 4.430 0.002 1 360 34 34 PRO HB2 H 1.945 0.012 2 361 34 34 PRO HB3 H 2.234 0.017 2 362 34 34 PRO HG2 H 2.042 0.000 1 363 34 34 PRO HG3 H 2.042 0.000 1 364 34 34 PRO HD2 H 3.659 0.000 2 365 34 34 PRO HD3 H 3.755 0.000 2 366 34 34 PRO C C 176.836 0.000 1 367 34 34 PRO CA C 62.952 0.000 1 368 34 34 PRO CB C 32.075 0.012 1 369 34 34 PRO CG C 27.195 0.000 1 370 34 34 PRO CD C 50.640 0.000 1 371 35 35 LEU H H 8.297 0.004 1 372 35 35 LEU HA H 4.583 0.008 1 373 35 35 LEU HB2 H 1.564 0.007 2 374 35 35 LEU HB3 H 1.628 0.000 2 375 35 35 LEU HG H 1.699 0.008 1 376 35 35 LEU HD1 H 0.933 0.004 1 377 35 35 LEU HD2 H 0.907 0.000 1 378 35 35 LEU CA C 53.188 0.032 1 379 35 35 LEU CB C 41.603 0.094 1 380 35 35 LEU CG C 26.885 0.014 1 381 35 35 LEU CD1 C 25.095 0.000 1 382 35 35 LEU CD2 C 23.354 0.008 1 383 35 35 LEU N N 123.118 0.014 1 384 36 36 PRO HA H 4.425 0.008 1 385 36 36 PRO HB2 H 1.917 0.004 2 386 36 36 PRO HB3 H 2.304 0.007 2 387 36 36 PRO HG2 H 1.986 0.006 1 388 36 36 PRO HG3 H 1.989 0.006 1 389 36 36 PRO HD2 H 3.636 0.000 2 390 36 36 PRO HD3 H 3.830 0.000 2 391 36 36 PRO C C 177.254 0.000 1 392 36 36 PRO CA C 63.227 0.001 1 393 36 36 PRO CB C 31.962 0.051 1 394 36 36 PRO CG C 27.352 0.032 1 395 36 36 PRO CD C 50.481 0.000 1 396 37 37 SER H H 8.342 0.006 1 397 37 37 SER HA H 4.382 0.003 1 398 37 37 SER HB2 H 3.828 0.000 2 399 37 37 SER HB3 H 3.899 0.000 2 400 37 37 SER C C 174.526 0.000 1 401 37 37 SER CA C 58.561 0.061 1 402 37 37 SER CB C 63.693 0.000 1 403 37 37 SER N N 115.186 0.050 1 404 38 38 GLN H H 8.387 0.004 1 405 38 38 GLN HA H 4.300 0.018 1 406 38 38 GLN HB2 H 2.053 0.014 2 407 38 38 GLN HB3 H 2.127 0.001 2 408 38 38 GLN HG2 H 2.360 0.007 1 409 38 38 GLN HG3 H 2.367 0.000 1 410 38 38 GLN HE21 H 6.880 0.000 1 411 38 38 GLN HE22 H 7.611 0.000 1 412 38 38 GLN C C 175.568 0.000 1 413 38 38 GLN CA C 55.940 0.000 1 414 38 38 GLN CB C 29.861 0.175 1 415 38 38 GLN CG C 33.913 0.000 1 416 38 38 GLN N N 121.665 0.009 1 417 38 38 GLN NE2 N 112.262 0.001 1 418 39 39 ALA H H 8.284 0.005 1 419 39 39 ALA HA H 4.290 0.003 1 420 39 39 ALA HB H 1.383 0.011 1 421 39 39 ALA C C 178.259 0.000 1 422 39 39 ALA CA C 52.224 0.000 1 423 39 39 ALA CB C 19.183 0.123 1 424 39 39 ALA N N 124.469 0.042 1 425 40 40 MET H H 8.315 0.004 1 426 40 40 MET HA H 4.438 0.006 1 427 40 40 MET HB2 H 2.008 0.000 2 428 40 40 MET HB3 H 2.099 0.000 2 429 40 40 MET HG2 H 2.562 0.005 2 430 40 40 MET HG3 H 2.671 0.000 2 431 40 40 MET HE H 2.041 0.000 1 432 40 40 MET C C 176.324 0.000 1 433 40 40 MET CA C 55.707 0.021 1 434 40 40 MET CB C 32.177 0.018 1 435 40 40 MET CG C 32.109 0.012 1 436 40 40 MET CE C 17.046 0.000 1 437 40 40 MET N N 118.819 0.035 1 438 41 41 ASP H H 8.242 0.003 1 439 41 41 ASP HA H 4.535 0.006 1 440 41 41 ASP HB2 H 2.638 0.000 2 441 41 41 ASP HB3 H 2.651 0.011 2 442 41 41 ASP C C 176.304 0.000 1 443 41 41 ASP CA C 54.920 0.007 1 444 41 41 ASP N N 120.451 0.021 1 445 42 42 ASP H H 8.228 0.003 1 446 42 42 ASP HA H 4.537 0.001 1 447 42 42 ASP HB2 H 2.622 0.000 2 448 42 42 ASP HB3 H 2.653 0.001 1 449 42 42 ASP C C 176.501 0.000 1 450 42 42 ASP CA C 54.787 0.005 1 451 42 42 ASP CB C 41.033 0.015 1 452 42 42 ASP N N 119.647 0.017 1 453 43 43 LEU H H 8.040 0.004 1 454 43 43 LEU HA H 4.218 0.004 1 455 43 43 LEU HB2 H 1.519 0.000 2 456 43 43 LEU HB3 H 1.656 0.002 2 457 43 43 LEU HG H 1.585 0.001 1 458 43 43 LEU HD1 H 0.869 0.003 1 459 43 43 LEU HD2 H 0.779 0.012 1 460 43 43 LEU C C 177.481 0.000 1 461 43 43 LEU CA C 55.439 0.000 1 462 43 43 LEU CB C 42.099 0.039 1 463 43 43 LEU CG C 26.916 0.000 1 464 43 43 LEU CD1 C 25.137 0.012 1 465 43 43 LEU CD2 C 23.519 0.009 1 466 43 43 LEU N N 120.945 0.033 1 467 44 44 MET H H 8.149 0.004 1 468 44 44 MET HA H 4.423 0.018 1 469 44 44 MET HB2 H 2.021 0.000 1 470 44 44 MET HB3 H 2.021 0.000 1 471 44 44 MET HG2 H 2.470 0.000 2 472 44 44 MET HG3 H 2.557 0.022 2 473 44 44 MET HE H 2.037 0.000 1 474 44 44 MET C C 175.784 0.000 1 475 44 44 MET CA C 55.444 0.040 1 476 44 44 MET CB C 32.330 0.178 1 477 44 44 MET CG C 32.170 0.018 1 478 44 44 MET CE C 17.052 0.000 1 479 44 44 MET N N 119.351 0.023 1 480 45 45 LEU H H 8.004 0.005 1 481 45 45 LEU HA H 4.423 0.018 1 482 45 45 LEU HB2 H 1.573 0.001 2 483 45 45 LEU HB3 H 1.649 0.001 2 484 45 45 LEU HG H 1.611 0.001 1 485 45 45 LEU HD1 H 0.863 0.003 1 486 45 45 LEU HD2 H 0.819 0.006 1 487 45 45 LEU C C 176.954 0.000 1 488 45 45 LEU CA C 54.654 0.046 1 489 45 45 LEU CB C 42.384 0.009 1 490 45 45 LEU CG C 27.050 0.000 1 491 45 45 LEU CD1 C 25.229 0.012 1 492 45 45 LEU CD2 C 23.442 0.008 1 493 45 45 LEU N N 122.160 0.035 1 494 46 46 SER H H 8.706 0.014 1 495 46 46 SER HA H 4.753 0.033 1 496 46 46 SER HB2 H 3.887 0.000 2 497 46 46 SER HB3 H 3.958 0.032 2 498 46 46 SER CA C 56.011 0.001 1 499 46 46 SER CB C 63.582 0.030 1 500 46 46 SER N N 118.466 0.051 1 501 47 47 PRO HA H 4.283 0.008 1 502 47 47 PRO HB2 H 1.941 0.011 2 503 47 47 PRO HB3 H 2.232 0.000 2 504 47 47 PRO HG2 H 2.022 0.000 1 505 47 47 PRO HG3 H 2.022 0.000 1 506 47 47 PRO HD2 H 3.631 0.001 2 507 47 47 PRO HD3 H 3.792 0.013 2 508 47 47 PRO C C 176.926 0.000 1 509 47 47 PRO CA C 64.426 0.083 1 510 47 47 PRO CB C 31.797 0.030 1 511 47 47 PRO CG C 27.430 0.100 1 512 47 47 PRO CD C 50.540 0.071 1 513 48 48 ASP H H 8.126 0.005 1 514 48 48 ASP HA H 4.471 0.001 1 515 48 48 ASP HB2 H 2.516 0.010 2 516 48 48 ASP HB3 H 2.668 0.012 2 517 48 48 ASP C C 176.056 0.000 1 518 48 48 ASP CA C 55.429 0.005 1 519 48 48 ASP CB C 41.048 0.002 1 520 48 48 ASP N N 117.231 0.031 1 521 49 49 ASP H H 7.940 0.006 1 522 49 49 ASP HA H 4.506 0.010 1 523 49 49 ASP HB2 H 2.646 0.027 2 524 49 49 ASP HB3 H 2.691 0.018 2 525 49 49 ASP C C 176.986 0.000 1 526 49 49 ASP CA C 54.835 0.011 1 527 49 49 ASP CB C 41.148 0.054 1 528 49 49 ASP N N 119.678 0.062 1 529 50 50 ILE H H 7.754 0.008 1 530 50 50 ILE HA H 3.823 0.012 1 531 50 50 ILE HB H 1.817 0.004 1 532 50 50 ILE HG12 H 1.070 0.010 2 533 50 50 ILE HG13 H 1.416 0.004 2 534 50 50 ILE HG2 H 0.792 0.009 1 535 50 50 ILE HD1 H 0.768 0.002 1 536 50 50 ILE CA C 62.602 0.055 1 537 50 50 ILE CB C 38.452 0.046 1 538 50 50 ILE CG1 C 27.921 0.070 1 539 50 50 ILE CG2 C 17.615 0.034 1 540 50 50 ILE CD1 C 13.346 0.008 1 541 50 50 ILE N N 118.967 0.040 1 542 51 51 GLU H H 8.168 0.006 1 543 51 51 GLU HA H 3.967 0.005 1 544 51 51 GLU HB2 H 1.899 0.000 2 545 51 51 GLU HB3 H 2.024 0.000 2 546 51 51 GLU HG2 H 2.178 0.000 1 547 51 51 GLU HG3 H 2.177 0.000 1 548 51 51 GLU C C 177.545 0.000 1 549 51 51 GLU CA C 57.904 0.001 1 550 51 51 GLU CB C 29.691 0.015 1 551 51 51 GLU CG C 36.284 0.027 1 552 51 51 GLU N N 121.128 0.052 1 553 52 52 GLN H H 7.970 0.008 1 554 52 52 GLN HA H 4.120 0.007 1 555 52 52 GLN HB2 H 1.860 0.001 2 556 52 52 GLN HB3 H 1.890 0.008 2 557 52 52 GLN HG2 H 2.125 0.000 2 558 52 52 GLN HG3 H 2.131 0.004 2 559 52 52 GLN HE21 H 6.773 0.000 1 560 52 52 GLN HE22 H 7.422 0.000 1 561 52 52 GLN C C 175.995 0.000 1 562 52 52 GLN CA C 56.620 0.030 1 563 52 52 GLN CB C 28.918 0.015 1 564 52 52 GLN CG C 33.660 0.021 1 565 52 52 GLN N N 117.919 0.025 1 566 52 52 GLN NE2 N 111.890 0.001 1 567 53 53 TRP H H 7.871 0.013 1 568 53 53 TRP HA H 4.555 0.006 1 569 53 53 TRP HB2 H 3.020 0.000 1 570 53 53 TRP HB3 H 3.021 0.005 1 571 53 53 TRP HD1 H 7.016 0.000 1 572 53 53 TRP HE1 H 10.068 0.000 1 573 53 53 TRP HE3 H 7.410 0.000 1 574 53 53 TRP HZ2 H 7.348 0.000 1 575 53 53 TRP HZ3 H 6.958 0.000 1 576 53 53 TRP HH2 H 7.060 0.001 1 577 53 53 TRP C C 176.049 0.000 1 578 53 53 TRP CA C 57.369 0.007 1 579 53 53 TRP CB C 29.725 0.002 1 580 53 53 TRP CD1 C 126.695 0.000 1 581 53 53 TRP CE3 C 120.598 0.006 1 582 53 53 TRP CZ2 C 114.428 0.005 1 583 53 53 TRP CZ3 C 121.491 0.000 1 584 53 53 TRP CH2 C 124.219 0.000 1 585 53 53 TRP N N 119.632 0.043 1 586 53 53 TRP NE1 N 128.548 0.003 1 587 54 54 PHE H H 7.923 0.005 1 588 54 54 PHE HA H 4.643 0.011 1 589 54 54 PHE HB2 H 2.863 0.001 2 590 54 54 PHE HB3 H 3.066 0.001 2 591 54 54 PHE HD1 H 7.173 0.004 3 592 54 54 PHE HD2 H 7.173 0.004 3 593 54 54 PHE HE1 H 7.295 0.002 3 594 54 54 PHE HE2 H 7.295 0.002 3 595 54 54 PHE HZ H 7.125 0.002 1 596 54 54 PHE C C 175.373 0.000 1 597 54 54 PHE CA C 57.525 0.010 1 598 54 54 PHE CB C 39.529 0.032 1 599 54 54 PHE CD1 C 131.843 0.000 3 600 54 54 PHE CD2 C 131.843 0.000 3 601 54 54 PHE CE1 C 131.286 0.000 3 602 54 54 PHE CE2 C 131.286 0.000 3 603 54 54 PHE CZ C 129.349 0.000 1 604 54 54 PHE N N 118.710 0.040 1 605 55 55 THR H H 7.887 0.006 1 606 55 55 THR HA H 4.289 0.000 1 607 55 55 THR HB H 4.160 0.006 1 608 55 55 THR HG2 H 1.165 0.001 1 609 55 55 THR C C 173.490 0.000 1 610 55 55 THR CA C 61.819 0.011 1 611 55 55 THR CB C 69.891 0.038 1 612 55 55 THR CG2 C 21.479 0.000 1 613 55 55 THR N N 114.621 0.055 1 614 56 56 GLU H H 8.287 0.003 1 615 56 56 GLU HA H 4.242 0.007 1 616 56 56 GLU HB2 H 1.911 0.017 2 617 56 56 GLU HB3 H 2.046 0.001 2 618 56 56 GLU HG2 H 2.214 0.013 2 619 56 56 GLU HG3 H 2.279 0.000 2 620 56 56 GLU C C 175.637 0.000 1 621 56 56 GLU CA C 56.180 0.000 1 622 56 56 GLU CB C 30.665 0.006 1 623 56 56 GLU CG C 36.303 0.016 1 624 56 56 GLU N N 122.837 0.032 1 625 57 57 ASP H H 8.395 0.005 1 626 57 57 ASP HA H 4.811 0.000 1 627 57 57 ASP HB2 H 2.513 0.003 2 628 57 57 ASP HB3 H 2.723 0.003 2 629 57 57 ASP CA C 52.313 0.069 1 630 57 57 ASP CB C 41.177 0.059 1 631 57 57 ASP N N 122.781 0.018 1 632 58 58 PRO HA H 4.421 0.007 1 633 58 58 PRO HB2 H 1.902 0.000 2 634 58 58 PRO HB3 H 2.231 0.006 2 635 58 58 PRO HG2 H 1.992 0.000 1 636 58 58 PRO HG3 H 1.992 0.000 1 637 58 58 PRO HD2 H 3.638 0.000 2 638 58 58 PRO HD3 H 3.768 0.008 2 639 58 58 PRO C C 177.538 0.000 1 640 58 58 PRO CA C 63.302 0.000 1 641 58 58 PRO CB C 32.229 0.002 1 642 58 58 PRO CG C 26.971 0.000 1 643 58 58 PRO CD C 50.444 0.119 1 644 59 59 GLY H H 8.401 0.004 1 645 59 59 GLY HA2 H 4.009 0.000 2 646 59 59 GLY HA3 H 4.074 0.000 2 647 59 59 GLY CA C 44.480 0.035 1 648 59 59 GLY N N 108.848 0.014 1 649 60 60 PRO HA H 4.411 0.000 1 650 60 60 PRO HB2 H 1.911 0.000 2 651 60 60 PRO HB3 H 2.253 0.006 2 652 60 60 PRO HG2 H 1.983 0.008 1 653 60 60 PRO HG3 H 1.983 0.008 1 654 60 60 PRO HD2 H 3.586 0.014 2 655 60 60 PRO HD3 H 3.620 0.000 2 656 60 60 PRO C C 177.195 0.000 1 657 60 60 PRO CA C 63.320 0.002 1 658 60 60 PRO CB C 32.165 0.018 1 659 60 60 PRO CG C 27.066 0.034 1 660 60 60 PRO CD C 49.670 0.046 1 661 61 61 ASP H H 8.454 0.004 1 662 61 61 ASP HA H 4.579 0.004 1 663 61 61 ASP HB2 H 2.589 0.009 2 664 61 61 ASP HB3 H 2.711 0.014 2 665 61 61 ASP C C 176.154 0.000 1 666 61 61 ASP CA C 54.554 0.047 1 667 61 61 ASP CB C 41.099 0.059 1 668 61 61 ASP N N 119.570 0.014 1 669 62 62 GLU H H 8.143 0.005 1 670 62 62 GLU HA H 4.275 0.005 1 671 62 62 GLU HB2 H 1.908 0.003 2 672 62 62 GLU HB3 H 2.029 0.002 2 673 62 62 GLU HG2 H 2.215 0.011 2 674 62 62 GLU HG3 H 2.276 0.002 2 675 62 62 GLU C C 175.731 0.000 1 676 62 62 GLU CA C 56.100 0.002 1 677 62 62 GLU CB C 30.770 0.001 1 678 62 62 GLU CG C 36.282 0.000 1 679 62 62 GLU N N 120.545 0.016 1 680 63 63 ALA H H 8.282 0.005 1 681 63 63 ALA HA H 4.580 0.004 1 682 63 63 ALA HB H 1.360 0.006 1 683 63 63 ALA CA C 50.531 0.170 1 684 63 63 ALA CB C 18.149 0.015 1 685 63 63 ALA N N 126.231 0.014 1 686 64 64 PRO HA H 4.382 0.010 1 687 64 64 PRO HB2 H 1.911 0.000 2 688 64 64 PRO HB3 H 2.298 0.013 2 689 64 64 PRO HG2 H 2.010 0.007 1 690 64 64 PRO HG3 H 2.010 0.007 1 691 64 64 PRO HD2 H 3.632 0.008 2 692 64 64 PRO HD3 H 3.791 0.008 2 693 64 64 PRO C C 176.915 0.000 1 694 64 64 PRO CA C 62.910 0.001 1 695 64 64 PRO CB C 32.074 0.000 1 696 64 64 PRO CG C 27.398 0.000 1 697 64 64 PRO CD C 50.439 0.000 1 698 65 65 ARG H H 8.469 0.005 1 699 65 65 ARG HA H 4.322 0.005 1 700 65 65 ARG HB2 H 1.739 0.006 2 701 65 65 ARG HB3 H 1.813 0.001 2 702 65 65 ARG HG2 H 1.638 0.000 2 703 65 65 ARG HG3 H 1.667 0.015 2 704 65 65 ARG HD2 H 3.193 0.000 1 705 65 65 ARG HD3 H 3.193 0.001 1 706 65 65 ARG C C 176.315 0.000 1 707 65 65 ARG CA C 55.709 0.054 1 708 65 65 ARG CB C 30.976 0.019 1 709 65 65 ARG CG C 27.130 0.008 1 710 65 65 ARG CD C 43.341 0.022 1 711 65 65 ARG N N 121.536 0.024 1 712 66 66 MET H H 8.505 0.005 1 713 66 66 MET HA H 4.798 0.002 1 714 66 66 MET HB2 H 1.963 0.001 2 715 66 66 MET HB3 H 2.083 0.003 2 716 66 66 MET HG2 H 2.622 0.000 1 717 66 66 MET HG3 H 2.622 0.000 1 718 66 66 MET HE H 2.020 0.000 1 719 66 66 MET CA C 53.177 0.016 1 720 66 66 MET CB C 32.233 0.007 1 721 66 66 MET CE C 14.852 0.000 1 722 66 66 MET N N 122.996 0.013 1 723 67 67 PRO HA H 4.413 0.007 1 724 67 67 PRO HB2 H 1.922 0.000 2 725 67 67 PRO HB3 H 2.293 0.006 2 726 67 67 PRO HG2 H 1.991 0.008 1 727 67 67 PRO HG3 H 2.000 0.000 1 728 67 67 PRO HD2 H 3.705 0.004 2 729 67 67 PRO HD3 H 3.813 0.000 2 730 67 67 PRO C C 176.969 0.000 1 731 67 67 PRO CA C 63.152 0.025 1 732 67 67 PRO CB C 32.098 0.019 1 733 67 67 PRO CG C 27.349 0.010 1 734 67 67 PRO CD C 50.713 0.020 1 735 68 68 GLU H H 8.539 0.004 1 736 68 68 GLU HA H 4.240 0.012 1 737 68 68 GLU HB2 H 1.966 0.000 1 738 68 68 GLU HG2 H 2.292 0.000 1 739 68 68 GLU C C 176.224 0.000 1 740 68 68 GLU CA C 56.460 0.004 1 741 68 68 GLU CB C 29.964 0.000 1 742 68 68 GLU CG C 31.825 0.000 1 743 68 68 GLU N N 120.890 0.026 1 744 69 69 ALA H H 8.329 0.008 1 745 69 69 ALA HA H 4.301 0.000 1 746 69 69 ALA HB H 1.390 0.000 1 747 69 69 ALA C C 177.064 0.000 1 748 69 69 ALA CA C 52.138 0.033 1 749 69 69 ALA CB C 19.331 0.000 1 750 69 69 ALA N N 125.243 0.031 1 751 70 70 ALA H H 8.279 0.006 1 752 70 70 ALA HA H 4.572 0.019 1 753 70 70 ALA HB H 1.352 0.002 1 754 70 70 ALA CA C 50.294 0.019 1 755 70 70 ALA CB C 18.321 0.000 1 756 70 70 ALA N N 124.753 0.021 1 757 72 72 PRO HA H 4.454 0.000 1 758 72 72 PRO HB2 H 1.917 0.000 2 759 72 72 PRO HB3 H 2.284 0.000 2 760 72 72 PRO HG2 H 1.988 0.000 1 761 72 72 PRO HD2 H 3.659 0.000 2 762 72 72 PRO HD3 H 3.807 0.000 2 763 72 72 PRO C C 176.986 0.000 1 764 72 72 PRO CA C 62.789 0.000 1 765 72 72 PRO CB C 31.999 0.021 1 766 72 72 PRO CG C 27.245 0.000 1 767 72 72 PRO CD C 50.423 0.000 1 768 73 73 VAL H H 8.170 0.006 1 769 73 73 VAL HA H 4.062 0.003 1 770 73 73 VAL HB H 2.012 0.007 1 771 73 73 VAL HG1 H 0.940 0.000 1 772 73 73 VAL HG2 H 0.940 0.000 1 773 73 73 VAL C C 175.526 0.000 1 774 73 73 VAL CA C 61.928 0.018 1 775 73 73 VAL CB C 32.826 0.009 1 776 73 73 VAL CG1 C 20.999 0.012 2 777 73 73 VAL CG2 C 20.930 0.070 2 778 73 73 VAL N N 120.048 0.018 1 779 74 74 ALA H H 8.403 0.006 1 780 74 74 ALA HA H 4.591 0.015 1 781 74 74 ALA HB H 1.361 0.007 1 782 74 74 ALA CA C 50.322 0.017 1 783 74 74 ALA CB C 18.391 0.015 1 784 74 74 ALA N N 129.229 0.029 1 785 75 75 PRO HA H 4.401 0.000 1 786 75 75 PRO HB2 H 1.881 0.000 2 787 75 75 PRO HB3 H 2.275 0.000 2 788 75 75 PRO HG2 H 1.966 0.000 1 789 75 75 PRO HD2 H 3.649 0.000 2 790 75 75 PRO HD3 H 3.780 0.000 2 791 75 75 PRO C C 176.326 0.000 1 792 75 75 PRO CA C 62.661 0.000 1 793 75 75 PRO CB C 32.029 0.000 1 794 75 75 PRO CG C 27.195 0.000 1 795 75 75 PRO CD C 50.320 0.000 1 796 76 76 ALA H H 8.378 0.008 1 797 76 76 ALA HA H 4.602 0.000 1 798 76 76 ALA HB H 1.364 0.000 1 799 76 76 ALA CA C 50.370 0.027 1 800 76 76 ALA CB C 18.227 0.023 1 801 76 76 ALA N N 125.383 0.010 1 802 77 77 PRO HA H 4.393 0.000 1 803 77 77 PRO HB2 H 1.919 0.000 2 804 77 77 PRO HB3 H 2.298 0.000 2 805 77 77 PRO HG2 H 2.029 0.000 1 806 77 77 PRO HD2 H 3.684 0.008 2 807 77 77 PRO HD3 H 3.816 0.001 2 808 77 77 PRO C C 176.590 0.000 1 809 77 77 PRO CA C 62.705 0.000 1 810 77 77 PRO CB C 31.893 0.000 1 811 77 77 PRO CG C 27.272 0.000 1 812 77 77 PRO CD C 50.388 0.014 1 813 78 78 ALA H H 8.367 0.002 1 814 78 78 ALA HA H 4.280 0.000 1 815 78 78 ALA HB H 1.383 0.000 1 816 78 78 ALA C C 177.168 0.000 1 817 78 78 ALA CA C 52.102 0.000 1 818 78 78 ALA CB C 19.473 0.000 1 819 78 78 ALA N N 124.237 0.008 1 820 79 79 ALA H H 8.290 0.012 1 821 79 79 ALA HA H 4.581 0.000 1 822 79 79 ALA HB H 1.380 0.000 1 823 79 79 ALA CA C 50.309 0.014 1 824 79 79 ALA CB C 18.101 0.000 1 825 79 79 ALA N N 124.518 0.036 1 826 80 80 PRO HA H 4.469 0.014 1 827 80 80 PRO HB2 H 1.908 0.000 2 828 80 80 PRO HB3 H 2.300 0.008 2 829 80 80 PRO HG2 H 1.984 0.000 1 830 80 80 PRO HD2 H 3.678 0.000 2 831 80 80 PRO HD3 H 3.792 0.000 2 832 80 80 PRO C C 176.970 0.000 1 833 80 80 PRO CA C 62.855 0.016 1 834 80 80 PRO CB C 32.082 0.019 1 835 80 80 PRO CG C 27.276 0.000 1 836 80 80 PRO CD C 50.460 0.000 1 837 81 81 THR H H 8.322 0.006 1 838 81 81 THR HA H 4.571 0.000 1 839 81 81 THR HB H 4.142 0.000 1 840 81 81 THR HG2 H 1.270 0.000 1 841 81 81 THR CA C 59.805 0.004 1 842 81 81 THR CB C 69.715 0.019 1 843 81 81 THR CG2 C 21.455 0.000 1 844 81 81 THR N N 117.018 0.023 1 845 82 82 PRO HA H 4.393 0.000 1 846 82 82 PRO HB2 H 1.927 0.000 2 847 82 82 PRO HB3 H 2.306 0.008 2 848 82 82 PRO HG2 H 1.975 0.000 1 849 82 82 PRO HD2 H 3.703 0.000 2 850 82 82 PRO HD3 H 3.860 0.000 2 851 82 82 PRO C C 176.602 0.000 1 852 82 82 PRO CA C 62.976 0.000 1 853 82 82 PRO CB C 32.119 0.023 1 854 82 82 PRO CG C 27.304 0.000 1 855 82 82 PRO CD C 50.835 0.028 1 856 83 83 ALA H H 8.367 0.005 1 857 83 83 ALA HA H 4.287 0.000 1 858 83 83 ALA HB H 1.379 0.003 1 859 83 83 ALA C C 177.334 0.000 1 860 83 83 ALA CA C 52.161 0.025 1 861 83 83 ALA CB C 19.298 0.021 1 862 83 83 ALA N N 124.221 0.010 1 863 84 84 ALA H H 8.270 0.005 1 864 84 84 ALA HA H 4.590 0.000 1 865 84 84 ALA HB H 1.361 0.000 1 866 84 84 ALA CA C 50.344 0.023 1 867 84 84 ALA CB C 18.037 0.000 1 868 84 84 ALA N N 124.531 0.049 1 869 85 85 PRO HA H 4.398 0.000 1 870 85 85 PRO HB2 H 1.884 0.000 2 871 85 85 PRO HB3 H 2.274 0.000 2 872 85 85 PRO HG2 H 1.965 0.000 1 873 85 85 PRO HD2 H 3.650 0.000 2 874 85 85 PRO HD3 H 3.781 0.000 2 875 85 85 PRO C C 176.332 0.000 1 876 85 85 PRO CA C 62.683 0.000 1 877 85 85 PRO CB C 32.043 0.000 1 878 85 85 PRO CG C 27.248 0.000 1 879 85 85 PRO CD C 50.313 0.000 1 880 86 86 ALA H H 8.384 0.006 1 881 86 86 ALA HA H 4.594 0.000 1 882 86 86 ALA HB H 1.360 0.000 1 883 86 86 ALA CA C 50.339 0.035 1 884 86 86 ALA CB C 18.224 0.019 1 885 86 86 ALA N N 125.388 0.009 1 886 87 87 PRO HA H 4.401 0.000 1 887 87 87 PRO HB2 H 1.887 0.000 2 888 87 87 PRO HB3 H 2.281 0.000 2 889 87 87 PRO HG2 H 2.008 0.000 1 890 87 87 PRO HD2 H 3.655 0.000 2 891 87 87 PRO HD3 H 3.782 0.000 2 892 87 87 PRO C C 176.001 0.000 1 893 87 87 PRO CA C 62.664 0.000 1 894 88 88 ALA H H 8.323 0.009 1 895 88 88 ALA HA H 4.581 0.000 1 896 88 88 ALA HB H 1.363 0.000 1 897 88 88 ALA CA C 50.373 0.022 1 898 88 88 ALA CB C 18.230 0.000 1 899 88 88 ALA N N 125.205 0.031 1 900 89 89 PRO HA H 4.312 0.000 1 901 89 89 PRO HB2 H 2.017 0.000 1 902 89 89 PRO HB3 H 2.017 0.000 1 903 89 89 PRO HG2 H 1.647 0.000 1 904 89 89 PRO HG3 H 1.647 0.000 1 905 89 89 PRO HD2 H 3.773 0.000 2 906 89 89 PRO HD3 H 3.650 0.000 2 907 89 89 PRO C C 176.705 0.000 1 908 89 89 PRO CA C 62.953 0.000 1 909 89 89 PRO CB C 31.933 0.000 1 910 89 89 PRO CG C 27.261 0.000 1 911 90 90 SER H H 8.139 0.005 1 912 90 90 SER HA H 4.364 0.000 1 913 90 90 SER HB2 H 3.747 0.000 1 914 90 90 SER HB3 H 3.747 0.000 1 915 90 90 SER C C 173.113 0.000 1 916 90 90 SER CB C 63.899 0.001 1 917 90 90 SER N N 115.323 0.015 1 918 91 91 TRP H H 8.037 0.004 1 919 91 91 TRP HA H 5.011 0.000 1 920 91 91 TRP HB2 H 3.347 0.001 2 921 91 91 TRP HB3 H 3.140 0.003 2 922 91 91 TRP HD1 H 7.261 0.000 1 923 91 91 TRP HE1 H 10.148 0.000 1 924 91 91 TRP HE3 H 7.713 0.000 1 925 91 91 TRP HZ2 H 7.513 0.000 1 926 91 91 TRP HZ3 H 7.180 0.000 1 927 91 91 TRP HH2 H 7.251 0.000 1 928 91 91 TRP CA C 54.725 0.000 1 929 91 91 TRP CB C 29.314 0.060 1 930 91 91 TRP CD1 C 127.477 0.000 1 931 91 91 TRP CE3 C 120.902 0.000 1 932 91 91 TRP CZ2 C 114.644 0.000 1 933 91 91 TRP CZ3 C 122.116 0.000 1 934 91 91 TRP CH2 C 124.620 0.000 1 935 91 91 TRP N N 123.450 0.020 1 936 91 91 TRP NE1 N 128.823 0.001 1 937 92 92 PRO HA H 4.446 0.000 1 938 92 92 PRO HB2 H 2.240 0.000 2 939 92 92 PRO HB3 H 1.977 0.000 2 940 92 92 PRO HG2 H 1.977 0.000 1 941 92 92 PRO HG3 H 1.977 0.000 1 942 92 92 PRO HD2 H 3.781 0.000 2 943 92 92 PRO HD3 H 3.502 0.000 2 944 92 92 PRO C C 175.851 0.000 1 945 92 92 PRO CA C 63.334 0.019 1 946 92 92 PRO CB C 31.844 0.000 1 947 92 92 PRO CG C 27.237 0.000 1 948 92 92 PRO CD C 50.720 0.000 1 949 93 93 LEU H H 7.824 0.006 1 950 93 93 LEU HA H 4.218 0.004 1 951 93 93 LEU HB2 H 1.601 0.003 1 952 93 93 LEU HB3 H 1.601 0.003 1 953 93 93 LEU HG H 1.650 0.007 1 954 93 93 LEU HD1 H 0.921 0.005 1 955 93 93 LEU HD2 H 0.902 0.027 1 956 93 93 LEU CA C 56.748 0.021 1 957 93 93 LEU CB C 43.517 0.025 1 958 93 93 LEU CG C 27.206 0.038 1 959 93 93 LEU CD1 C 25.184 0.016 1 960 93 93 LEU CD2 C 23.598 0.002 1 961 93 93 LEU N N 127.919 0.011 1 stop_ save_