data_5537 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of an FF domain Human HYPA/FBP11 ; _BMRB_accession_number 5537 _BMRB_flat_file_name bmr5537.str _Entry_type original _Submission_date 2002-09-24 _Accession_date 2002-09-24 _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 Allen Mark D . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 470 "13C chemical shifts" 295 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-21 original author . stop_ _Original_release_date 2003-02-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Structure of an FF Domain from Human HYPA/FBP11' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22269617 _PubMed_ID 12381297 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Allen Mark D. . 2 Friedler Assaf . . 3 Schon Oliver . . 4 Bycroft Mark . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 323 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 411 _Page_last 416 _Year 2002 _Details . loop_ _Keyword 'NMR structure' transcription 'phosphopeptide recognition' 'RNA polymerase II carboxyl-terminal domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_FF _Saveframe_category molecular_system _Mol_system_name 'Human FF domain' _Abbreviation_common FF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FF domain' $FF_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomeric _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FF_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human FF domain' _Abbreviation_common FF _Molecular_mass 8236 _Mol_thiol_state 'not present' _Details 'pI theoretical = 10.23' ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; GSQPAKKTYTWNTKEEAKQA FKELLKEKRVPSNASWEQAM KMIINDPRYSALAKLSEKKQ AFNAYKVQTEK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 PRO 5 ALA 6 LYS 7 LYS 8 THR 9 TYR 10 THR 11 TRP 12 ASN 13 THR 14 LYS 15 GLU 16 GLU 17 ALA 18 LYS 19 GLN 20 ALA 21 PHE 22 LYS 23 GLU 24 LEU 25 LEU 26 LYS 27 GLU 28 LYS 29 ARG 30 VAL 31 PRO 32 SER 33 ASN 34 ALA 35 SER 36 TRP 37 GLU 38 GLN 39 ALA 40 MET 41 LYS 42 MET 43 ILE 44 ILE 45 ASN 46 ASP 47 PRO 48 ARG 49 TYR 50 SER 51 ALA 52 LEU 53 ALA 54 LYS 55 LEU 56 SER 57 GLU 58 LYS 59 LYS 60 GLN 61 ALA 62 PHE 63 ASN 64 ALA 65 TYR 66 LYS 67 VAL 68 GLN 69 THR 70 GLU 71 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 17489 FF_Domain_L24A 98.59 70 98.57 98.57 7.40e-40 BMRB 18010 FF11-60 69.01 50 100.00 100.00 9.97e-25 BMRB 19591 FF_domain_L24A_mutant 100.00 71 98.59 98.59 4.45e-41 PDB 1UZC "The Structure Of An Ff Domain From Human HypaFBP11" 100.00 71 100.00 100.00 4.73e-42 PDB 2KZG "A Transient And Low Populated Protein Folding Intermediate At Atomic Resolution" 100.00 71 100.00 100.00 4.73e-42 PDB 2L9V "Nmr Structure Of The Ff Domain L24a Mutant's Folding Transition State" 69.01 49 97.96 97.96 3.94e-24 PDB 2LKS Ff11-60 69.01 50 100.00 100.00 9.97e-25 DBJ BAB15016 "unnamed protein product [Homo sapiens]" 98.59 323 100.00 100.00 2.99e-39 DBJ BAB61719 "formin binding protein 11-related protein [Gallus gallus]" 98.59 853 97.14 98.57 2.52e-36 DBJ BAB68206 "formin binding protein 11-related protein, partial [Gallus gallus]" 98.59 1070 97.14 98.57 2.06e-36 DBJ BAG60744 "unnamed protein product [Homo sapiens]" 98.59 816 100.00 100.00 1.55e-37 GB AAC27501 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 95.77 423 98.53 98.53 2.81e-37 GB AAC27506 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 95.77 452 98.53 98.53 4.60e-37 GB AAD39463 "formin binding protein 11 [Mus musculus]" 98.59 953 100.00 100.00 2.80e-37 GB AAH11788 "PRPF40A protein, partial [Homo sapiens]" 98.59 411 98.57 100.00 2.73e-38 GB AAH29414 "PRPF40A protein, partial [Homo sapiens]" 98.59 414 97.14 98.57 3.45e-37 REF NP_001099950 "pre-mRNA-processing factor 40 homolog A [Rattus norvegicus]" 98.59 953 100.00 100.00 2.83e-37 REF NP_001231502 "pre-mRNA-processing factor 40 homolog A [Sus scrofa]" 97.18 957 100.00 100.00 7.68e-37 REF NP_060362 "pre-mRNA-processing factor 40 homolog A [Homo sapiens]" 98.59 930 100.00 100.00 2.27e-37 REF NP_061255 "pre-mRNA-processing factor 40 homolog A [Mus musculus]" 98.59 953 100.00 100.00 2.80e-37 REF XP_001365479 "PREDICTED: pre-mRNA-processing factor 40 homolog A isoform X1 [Monodelphis domestica]" 98.59 1038 100.00 100.00 3.05e-37 SP O75400 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Fas ligand-associated factor 1; AltName: Full=Formin-bindi" 98.59 957 100.00 100.00 2.46e-37 SP Q9R1C7 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Formin-binding protein 11; Short=FBP-11; AltName: Full=For" 98.59 953 100.00 100.00 2.80e-37 TPG DAA32724 "TPA: formin binding protein 3-like [Bos taurus]" 98.59 929 100.00 100.00 2.02e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FF_domain 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 _Details $FF_domain 'recombinant technology' . . . . . 'The host-vector system used was extremely efficient.' 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 $FF_domain 2.0 mM 0.5 3.0 '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM . . . 'sodium chloride' 150 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Saveframe_category software _Name Ansig _Version 3.3 loop_ _Task 'assignment of protein' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Advance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Advance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label . save_ save_1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label . save_ save_1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H DQF-COSY' _Sample_label . save_ save_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_13C-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 298 0.1 K 'ionic strength' 0.2 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct cylindrical internal parallel 1.0 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . . DSS N 15 'methyl protons' ppm 0.0 external indirect . . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'FF domain' _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 GLY HA2 H 3.84 0.005 1 2 . 1 GLY HA3 H 3.84 0.005 1 3 . 1 GLY CA C 43.37 0.1 1 4 . 2 SER H H 8.22 0.005 1 5 . 2 SER HA H 4.49 0.005 1 6 . 2 SER HB2 H 3.82 0.005 2 7 . 2 SER HB3 H 3.85 0.005 2 8 . 2 SER C C 174.70 0.1 1 9 . 2 SER CA C 58.13 0.1 1 10 . 2 SER CB C 63.65 0.1 1 11 . 3 GLN H H 8.50 0.005 1 12 . 3 GLN HA H 4.65 0.005 1 13 . 3 GLN HB2 H 1.92 0.005 2 14 . 3 GLN HB3 H 2.07 0.005 2 15 . 3 GLN HG2 H 2.39 0.005 1 16 . 3 GLN HG3 H 2.39 0.005 1 17 . 3 GLN HE21 H 7.54 0.005 2 18 . 3 GLN HE22 H 6.88 0.005 2 19 . 3 GLN CA C 53.55 0.1 1 20 . 3 GLN CB C 28.78 0.1 1 21 . 3 GLN CG C 33.30 0.1 1 22 . 3 GLN N N 121.04 0.1 1 23 . 3 GLN NE2 N 110.65 0.1 1 24 . 4 PRO HA H 4.38 0.005 1 25 . 4 PRO HB2 H 1.88 0.005 2 26 . 4 PRO HB3 H 2.28 0.005 2 27 . 4 PRO HG2 H 1.99 0.005 2 28 . 4 PRO HG3 H 2.00 0.005 2 29 . 4 PRO HD2 H 3.63 0.005 2 30 . 4 PRO HD3 H 3.79 0.005 2 31 . 4 PRO C C 176.98 0.1 1 32 . 4 PRO CA C 62.90 0.1 1 33 . 4 PRO CB C 31.99 0.1 1 34 . 4 PRO CG C 27.28 0.1 1 35 . 4 PRO CD C 50.55 0.1 1 36 . 5 ALA H H 8.42 0.005 1 37 . 5 ALA HA H 4.24 0.005 1 38 . 5 ALA HB H 1.36 0.005 1 39 . 5 ALA C C 178.17 0.1 1 40 . 5 ALA CA C 52.05 0.1 1 41 . 5 ALA CB C 19.07 0.1 1 42 . 5 ALA N N 122.71 0.1 1 43 . 6 LYS H H 8.26 0.005 1 44 . 6 LYS HA H 4.25 0.005 1 45 . 6 LYS HB2 H 1.76 0.005 2 46 . 6 LYS HB3 H 1.69 0.005 2 47 . 6 LYS HG2 H 1.42 0.005 1 48 . 6 LYS HG3 H 1.42 0.005 1 49 . 6 LYS HD2 H 1.66 0.005 1 50 . 6 LYS HD3 H 1.66 0.005 1 51 . 6 LYS HE2 H 2.96 0.005 1 52 . 6 LYS HE3 H 2.96 0.005 1 53 . 6 LYS C C 176.75 0.1 1 54 . 6 LYS CA C 55.93 0.1 1 55 . 6 LYS CB C 33.03 0.1 1 56 . 6 LYS CG C 24.62 0.1 1 57 . 6 LYS CD C 28.87 0.1 1 58 . 6 LYS CE C 41.69 0.1 1 59 . 6 LYS N N 119.17 0.1 1 60 . 7 LYS H H 8.30 0.005 1 61 . 7 LYS HA H 4.26 0.005 1 62 . 7 LYS HB2 H 1.60 0.005 1 63 . 7 LYS HB3 H 1.60 0.005 1 64 . 7 LYS HG2 H 1.31 0.005 2 65 . 7 LYS HG3 H 1.24 0.005 2 66 . 7 LYS HD2 H 1.61 0.005 1 67 . 7 LYS HD3 H 1.61 0.005 1 68 . 7 LYS HE2 H 2.91 0.005 1 69 . 7 LYS HE3 H 2.91 0.005 1 70 . 7 LYS C C 176.43 0.1 1 71 . 7 LYS CA C 55.95 0.1 1 72 . 7 LYS CB C 33.19 0.1 1 73 . 7 LYS CG C 24.70 0.1 1 74 . 7 LYS CD C 28.83 0.1 1 75 . 7 LYS CE C 41.79 0.1 1 76 . 7 LYS N N 121.48 0.1 1 77 . 8 THR H H 8.24 0.005 1 78 . 8 THR HA H 4.21 0.005 1 79 . 8 THR HB H 3.98 0.005 1 80 . 8 THR HG2 H 1.07 0.005 1 81 . 8 THR C C 173.96 0.1 1 82 . 8 THR CA C 61.40 0.1 1 83 . 8 THR CB C 69.63 0.1 1 84 . 8 THR CG2 C 21.43 0.1 1 85 . 8 THR N N 114.83 0.1 1 86 . 9 TYR H H 8.28 0.005 1 87 . 9 TYR HA H 4.49 0.005 1 88 . 9 TYR HB2 H 2.63 0.005 2 89 . 9 TYR HB3 H 2.82 0.005 2 90 . 9 TYR HD1 H 7.07 0.005 1 91 . 9 TYR HD2 H 7.07 0.005 1 92 . 9 TYR HE1 H 6.78 0.005 1 93 . 9 TYR HE2 H 6.78 0.005 1 94 . 9 TYR C C 175.08 0.1 1 95 . 9 TYR CA C 57.10 0.1 1 96 . 9 TYR CB C 39.31 0.1 1 97 . 9 TYR N N 120.76 0.1 1 98 . 10 THR H H 7.67 0.005 1 99 . 10 THR HA H 3.93 0.005 1 100 . 10 THR HB H 3.81 0.005 1 101 . 10 THR HG2 H 0.92 0.005 1 102 . 10 THR C C 172.97 0.1 1 103 . 10 THR CA C 60.50 0.1 1 104 . 10 THR CB C 70.49 0.1 1 105 . 10 THR CG2 C 20.98 0.1 1 106 . 10 THR N N 112.31 0.1 1 107 . 11 TRP H H 7.83 0.005 1 108 . 11 TRP HA H 4.82 0.005 1 109 . 11 TRP HB2 H 3.12 0.005 2 110 . 11 TRP HB3 H 3.21 0.005 2 111 . 11 TRP HD1 H 7.12 0.005 1 112 . 11 TRP HE1 H 10.20 0.005 1 113 . 11 TRP HE3 H 7.42 0.005 1 114 . 11 TRP HZ2 H 7.20 0.005 1 115 . 11 TRP HZ3 H 6.89 0.005 1 116 . 11 TRP HH2 H 6.97 0.005 1 117 . 11 TRP C C 175.75 0.1 1 118 . 11 TRP CA C 56.49 0.1 1 119 . 11 TRP CB C 29.32 0.1 1 120 . 11 TRP N N 119.38 0.1 1 121 . 11 TRP NE1 N 128.20 0.1 1 122 . 12 ASN H H 9.26 0.005 1 123 . 12 ASN HA H 4.78 0.005 1 124 . 12 ASN HB2 H 2.88 0.005 1 125 . 12 ASN HB3 H 2.88 0.005 1 126 . 12 ASN HD21 H 6.89 0.005 2 127 . 12 ASN HD22 H 7.93 0.005 2 128 . 12 ASN C C 175.74 0.1 1 129 . 12 ASN CA C 54.52 0.1 1 130 . 12 ASN CB C 40.34 0.1 1 131 . 12 ASN N N 118.01 0.1 1 132 . 12 ASN ND2 N 112.52 0.1 1 133 . 13 THR H H 7.72 0.005 1 134 . 13 THR HA H 4.77 0.005 1 135 . 13 THR HB H 4.69 0.005 1 136 . 13 THR HG2 H 1.25 0.005 1 137 . 13 THR CA C 59.14 0.1 1 138 . 13 THR CB C 72.50 0.1 1 139 . 13 THR CG2 C 21.65 0.1 1 140 . 13 THR N N 106.61 0.1 1 141 . 14 LYS H H 9.02 0.005 1 142 . 14 LYS HA H 4.14 0.005 1 143 . 14 LYS HB2 H 1.91 0.005 2 144 . 14 LYS HB3 H 1.85 0.005 2 145 . 14 LYS HG2 H 1.50 0.005 1 146 . 14 LYS HG3 H 1.50 0.005 1 147 . 14 LYS HD2 H 1.70 0.005 1 148 . 14 LYS HD3 H 1.70 0.005 1 149 . 14 LYS HE2 H 2.95 0.005 1 150 . 14 LYS HE3 H 2.95 0.005 1 151 . 14 LYS C C 179.24 0.1 1 152 . 14 LYS CA C 58.43 0.1 1 153 . 14 LYS CB C 31.08 0.1 1 154 . 14 LYS CG C 24.46 0.1 1 155 . 14 LYS CD C 28.13 0.1 1 156 . 14 LYS CE C 41.21 0.1 1 157 . 14 LYS N N 120.90 0.1 1 158 . 15 GLU H H 8.51 0.005 1 159 . 15 GLU HA H 4.00 0.005 1 160 . 15 GLU HB2 H 2.07 0.005 2 161 . 15 GLU HB3 H 1.99 0.005 2 162 . 15 GLU HG2 H 2.30 0.005 2 163 . 15 GLU HG3 H 2.42 0.005 2 164 . 15 GLU C C 180.08 0.1 1 165 . 15 GLU CA C 59.82 0.1 1 166 . 15 GLU CB C 28.78 0.1 1 167 . 15 GLU CG C 36.46 0.1 1 168 . 15 GLU N N 116.85 0.1 1 169 . 16 GLU H H 7.95 0.005 1 170 . 16 GLU HA H 4.09 0.005 1 171 . 16 GLU HB2 H 2.33 0.005 1 172 . 16 GLU HB3 H 2.33 0.005 1 173 . 16 GLU HG2 H 2.45 0.005 2 174 . 16 GLU HG3 H 2.49 0.005 2 175 . 16 GLU C C 179.86 0.1 1 176 . 16 GLU CA C 59.00 0.1 1 177 . 16 GLU CB C 30.66 0.1 1 178 . 16 GLU CG C 33.80 0.1 1 179 . 16 GLU N N 117.79 0.1 1 180 . 17 ALA H H 8.02 0.005 1 181 . 17 ALA HA H 3.44 0.005 1 182 . 17 ALA HB H 1.29 0.005 1 183 . 17 ALA C C 179.21 0.1 1 184 . 17 ALA CA C 54.80 0.1 1 185 . 17 ALA CB C 18.21 0.1 1 186 . 17 ALA N N 122.76 0.1 1 187 . 18 LYS H H 8.19 0.005 1 188 . 18 LYS HA H 3.71 0.005 1 189 . 18 LYS HB2 H 1.89 0.005 1 190 . 18 LYS HB3 H 1.85 0.005 1 191 . 18 LYS HG2 H 1.58 0.005 2 192 . 18 LYS HG3 H 1.35 0.005 2 193 . 18 LYS HD2 H 1.66 0.005 2 194 . 18 LYS HD3 H 1.63 0.005 2 195 . 18 LYS HE2 H 2.80 0.005 1 196 . 18 LYS HE3 H 2.80 0.005 1 197 . 18 LYS C C 179.72 0.1 1 198 . 18 LYS CA C 60.11 0.1 1 199 . 18 LYS CB C 32.43 0.1 1 200 . 18 LYS CG C 26.14 0.1 1 201 . 18 LYS CD C 29.66 0.1 1 202 . 18 LYS CE C 41.30 0.1 1 203 . 18 LYS N N 115.12 0.1 1 204 . 19 GLN H H 7.93 0.005 1 205 . 19 GLN HA H 4.02 0.005 1 206 . 19 GLN HB2 H 2.15 0.005 2 207 . 19 GLN HB3 H 2.22 0.005 2 208 . 19 GLN HG2 H 2.48 0.005 1 209 . 19 GLN HG3 H 2.48 0.005 1 210 . 19 GLN HE21 H 7.82 0.005 2 211 . 19 GLN HE22 H 6.88 0.005 2 212 . 19 GLN C C 178.38 0.1 1 213 . 19 GLN CA C 58.50 0.1 1 214 . 19 GLN CB C 27.69 0.1 1 215 . 19 GLN CG C 33.06 0.1 1 216 . 19 GLN N N 116.89 0.1 1 217 . 19 GLN NE2 N 110.36 0.1 1 218 . 20 ALA H H 7.99 0.005 1 219 . 20 ALA HA H 4.10 0.005 1 220 . 20 ALA HB H 1.22 0.005 1 221 . 20 ALA C C 179.40 0.1 1 222 . 20 ALA CA C 54.78 0.1 1 223 . 20 ALA CB C 17.96 0.1 1 224 . 20 ALA N N 120.75 0.1 1 225 . 21 PHE H H 7.85 0.005 1 226 . 21 PHE HA H 3.73 0.005 1 227 . 21 PHE HB2 H 2.99 0.005 1 228 . 21 PHE HB3 H 2.77 0.005 1 229 . 21 PHE HD1 H 7.04 0.005 1 230 . 21 PHE HD2 H 7.04 0.005 1 231 . 21 PHE HE1 H 7.31 0.005 1 232 . 21 PHE HE2 H 7.31 0.005 1 233 . 21 PHE HZ H 7.23 0.005 1 234 . 21 PHE C C 177.44 0.1 1 235 . 21 PHE CA C 61.65 0.1 1 236 . 21 PHE CB C 40.28 0.1 1 237 . 21 PHE N N 116.85 0.1 1 238 . 22 LYS H H 8.02 0.005 1 239 . 22 LYS HA H 3.87 0.005 1 240 . 22 LYS HB2 H 2.03 0.005 1 241 . 22 LYS HB3 H 2.03 0.005 1 242 . 22 LYS HG2 H 1.47 0.005 2 243 . 22 LYS HG3 H 1.80 0.005 2 244 . 22 LYS HD2 H 1.40 0.005 1 245 . 22 LYS HD3 H 1.40 0.005 1 246 . 22 LYS HE2 H 2.94 0.005 2 247 . 22 LYS HE3 H 3.00 0.005 2 248 . 22 LYS C C 179.33 0.1 1 249 . 22 LYS CA C 60.28 0.1 1 250 . 22 LYS CB C 31.92 0.1 1 251 . 22 LYS CG C 25.99 0.1 1 252 . 22 LYS CD C 26.89 0.1 1 253 . 22 LYS CE C 41.65 0.1 1 254 . 22 LYS N N 115.65 0.1 1 255 . 23 GLU H H 8.45 0.005 1 256 . 23 GLU HA H 3.91 0.005 1 257 . 23 GLU HB2 H 2.24 0.005 2 258 . 23 GLU HB3 H 2.09 0.005 2 259 . 23 GLU HG2 H 2.29 0.005 2 260 . 23 GLU HG3 H 2.49 0.005 2 261 . 23 GLU C C 179.33 0.1 1 262 . 23 GLU CA C 60.28 0.1 1 263 . 23 GLU CB C 31.92 0.1 1 264 . 23 GLU CG C 36.94 0.1 1 265 . 23 GLU N N 118.28 0.1 1 266 . 24 LEU H H 7.69 0.005 1 267 . 24 LEU HA H 3.76 0.005 1 268 . 24 LEU HB2 H 2.15 0.005 1 269 . 24 LEU HB3 H 1.05 0.005 1 270 . 24 LEU HG H 1.04 0.005 1 271 . 24 LEU HD1 H 0.80 0.005 1 272 . 24 LEU HD2 H 0.65 0.005 1 273 . 24 LEU C C 177.09 0.1 1 274 . 24 LEU CA C 58.11 0.1 1 275 . 24 LEU CB C 40.78 0.1 1 276 . 24 LEU CG C 27.05 0.1 1 277 . 24 LEU CD1 C 22.69 0.1 1 278 . 24 LEU CD2 C 25.64 0.1 1 279 . 24 LEU N N 120.74 0.1 1 280 . 25 LEU H H 7.15 0.005 1 281 . 25 LEU HA H 3.35 0.005 1 282 . 25 LEU HB2 H -0.11 0.005 1 283 . 25 LEU HB3 H 1.44 0.005 1 284 . 25 LEU HG H 1.40 0.005 1 285 . 25 LEU HD1 H 0.80 0.005 1 286 . 25 LEU HD2 H 0.62 0.005 1 287 . 25 LEU C C 177.09 0.1 1 288 . 25 LEU CA C 57.85 0.1 1 289 . 25 LEU CB C 40.69 0.1 1 290 . 25 LEU CG C 25.71 0.1 1 291 . 25 LEU CD1 C 27.25 0.1 1 292 . 25 LEU CD2 C 24.25 0.1 1 293 . 25 LEU N N 115.69 0.1 1 294 . 26 LYS H H 7.60 0.005 1 295 . 26 LYS HA H 4.22 0.005 1 296 . 26 LYS HB2 H 2.00 0.005 1 297 . 26 LYS HB3 H 2.00 0.005 1 298 . 26 LYS HG2 H 1.71 0.005 2 299 . 26 LYS HG3 H 1.53 0.005 2 300 . 26 LYS HD2 H 1.83 0.005 2 301 . 26 LYS HD3 H 1.75 0.005 2 302 . 26 LYS HE2 H 3.03 0.005 1 303 . 26 LYS HE3 H 3.03 0.005 1 304 . 26 LYS C C 181.73 0.1 1 305 . 26 LYS CA C 58.80 0.1 1 306 . 26 LYS CB C 32.94 0.1 1 307 . 26 LYS CG C 25.07 0.1 1 308 . 26 LYS CD C 29.46 0.1 1 309 . 26 LYS CE C 41.63 0.1 1 310 . 26 LYS N N 113.86 0.1 1 311 . 27 GLU H H 9.05 0.005 1 312 . 27 GLU HA H 3.97 0.005 1 313 . 27 GLU HB2 H 2.28 0.005 2 314 . 27 GLU HB3 H 1.99 0.005 2 315 . 27 GLU HG2 H 2.47 0.005 2 316 . 27 GLU HG3 H 2.16 0.005 2 317 . 27 GLU C C 179.64 0.1 1 318 . 27 GLU CA C 59.35 0.1 1 319 . 27 GLU CB C 30.39 0.1 1 320 . 27 GLU CG C 37.09 0.1 1 321 . 27 GLU N N 120.76 0.1 1 322 . 28 LYS H H 7.73 0.005 1 323 . 28 LYS HA H 4.21 0.005 1 324 . 28 LYS HB2 H 1.80 0.005 1 325 . 28 LYS HB3 H 1.66 0.005 1 326 . 28 LYS HG2 H 1.62 0.005 2 327 . 28 LYS HG3 H 1.33 0.005 2 328 . 28 LYS HD2 H 1.57 0.005 1 329 . 28 LYS HD3 H 1.57 0.005 1 330 . 28 LYS HE2 H 2.75 0.005 2 331 . 28 LYS HE3 H 2.91 0.005 2 332 . 28 LYS C C 175.02 0.1 1 333 . 28 LYS CA C 53.85 0.1 1 334 . 28 LYS CB C 30.28 0.1 1 335 . 28 LYS CG C 26.20 0.1 1 336 . 28 LYS CD C 29.03 0.1 1 337 . 28 LYS CE C 42.12 0.1 1 338 . 28 LYS N N 112.14 0.1 1 339 . 29 ARG H H 7.93 0.005 1 340 . 29 ARG HA H 3.85 0.005 1 341 . 29 ARG HB2 H 2.02 0.005 2 342 . 29 ARG HB3 H 1.83 0.005 2 343 . 29 ARG HG2 H 1.59 0.005 1 344 . 29 ARG HG3 H 1.59 0.005 1 345 . 29 ARG HD2 H 3.23 0.005 1 346 . 29 ARG HD3 H 3.23 0.005 1 347 . 29 ARG C C 176.99 0.1 1 348 . 29 ARG CA C 55.70 0.1 1 349 . 29 ARG CB C 26.30 0.1 1 350 . 29 ARG CG C 27.10 0.1 1 351 . 29 ARG CD C 43.28 0.1 1 352 . 29 ARG N N 113.38 0.1 1 353 . 30 VAL H H 7.58 0.005 1 354 . 30 VAL HA H 3.89 0.005 1 355 . 30 VAL HB H 1.83 0.005 1 356 . 30 VAL HG1 H 1.14 0.005 1 357 . 30 VAL HG2 H 1.01 0.005 1 358 . 30 VAL CA C 61.56 0.1 1 359 . 30 VAL CB C 31.06 0.1 1 360 . 30 VAL CG1 C 21.17 0.1 1 361 . 30 VAL CG2 C 22.52 0.1 1 362 . 30 VAL N N 118.30 0.1 1 363 . 31 PRO HA H 4.62 0.005 1 364 . 31 PRO HB2 H 2.49 0.005 1 365 . 31 PRO HB3 H 2.49 0.005 1 366 . 31 PRO HG2 H 2.13 0.005 1 367 . 31 PRO HG3 H 2.13 0.005 1 368 . 31 PRO HD2 H 4.15 0.005 1 369 . 31 PRO HD3 H 3.51 0.005 1 370 . 31 PRO C C 177.97 0.1 1 371 . 31 PRO CA C 63.17 0.1 1 372 . 31 PRO CB C 32.66 0.1 1 373 . 31 PRO CG C 27.69 0.1 1 374 . 31 PRO CD C 51.36 0.1 1 375 . 32 SER H H 8.79 0.005 1 376 . 32 SER HA H 3.99 0.005 1 377 . 32 SER HB2 H 3.83 0.005 2 378 . 32 SER HB3 H 3.99 0.005 2 379 . 32 SER C C 174.37 0.1 1 380 . 32 SER CA C 60.80 0.1 1 381 . 32 SER CB C 62.68 0.1 1 382 . 32 SER N N 113.94 0.1 1 383 . 33 ASN H H 7.84 0.005 1 384 . 33 ASN HA H 4.81 0.005 1 385 . 33 ASN HB2 H 3.14 0.005 1 386 . 33 ASN HB3 H 2.74 0.005 1 387 . 33 ASN HD21 H 7.58 0.005 2 388 . 33 ASN HD22 H 6.78 0.005 2 389 . 33 ASN C C 176.25 0.1 1 390 . 33 ASN CA C 51.42 0.1 1 391 . 33 ASN CB C 37.56 0.1 1 392 . 33 ASN N N 113.19 0.1 1 393 . 33 ASN ND2 N 109.15 0.1 1 394 . 34 ALA H H 7.54 0.005 1 395 . 34 ALA HA H 4.44 0.005 1 396 . 34 ALA HB H 1.54 0.005 1 397 . 34 ALA C C 176.25 0.1 1 398 . 34 ALA CA C 51.42 0.1 1 399 . 34 ALA CB C 19.45 0.1 1 400 . 34 ALA N N 120.75 0.1 1 401 . 35 SER H H 8.32 0.005 1 402 . 35 SER HA H 4.85 0.005 1 403 . 35 SER HB2 H 4.46 0.005 2 404 . 35 SER HB3 H 4.12 0.005 2 405 . 35 SER C C 175.96 0.1 1 406 . 35 SER CA C 56.47 0.1 1 407 . 35 SER CB C 65.22 0.1 1 408 . 35 SER N N 113.82 0.1 1 409 . 36 TRP H H 9.42 0.005 1 410 . 36 TRP HA H 3.98 0.005 1 411 . 36 TRP HB2 H 3.09 0.005 1 412 . 36 TRP HB3 H 3.51 0.005 1 413 . 36 TRP HD1 H 7.10 0.005 1 414 . 36 TRP HE1 H 9.80 0.005 1 415 . 36 TRP HE3 H 6.85 0.005 1 416 . 36 TRP HZ2 H 7.52 0.005 1 417 . 36 TRP HZ3 H 6.65 0.005 1 418 . 36 TRP HH2 H 7.13 0.005 1 419 . 36 TRP C C 176.42 0.1 1 420 . 36 TRP CA C 59.33 0.1 1 421 . 36 TRP CB C 28.92 0.1 1 422 . 36 TRP N N 120.62 0.1 1 423 . 36 TRP NE1 N 127.16 0.1 1 424 . 37 GLU H H 8.64 0.005 1 425 . 37 GLU HA H 3.32 0.005 1 426 . 37 GLU HB2 H 1.98 0.005 2 427 . 37 GLU HB3 H 1.80 0.005 2 428 . 37 GLU HG2 H 2.22 0.005 2 429 . 37 GLU HG3 H 2.41 0.005 2 430 . 37 GLU C C 179.44 0.1 1 431 . 37 GLU CA C 60.70 0.1 1 432 . 37 GLU CB C 28.53 0.1 1 433 . 37 GLU CG C 37.37 0.1 1 434 . 37 GLU N N 113.97 0.1 1 435 . 38 GLN H H 7.43 0.005 1 436 . 38 GLN HA H 3.82 0.005 1 437 . 38 GLN HB2 H 1.94 0.005 1 438 . 38 GLN HB3 H 2.22 0.005 1 439 . 38 GLN HG2 H 2.28 0.005 2 440 . 38 GLN HG3 H 2.40 0.005 2 441 . 38 GLN HE21 H 7.44 0.005 2 442 . 38 GLN HE22 H 6.93 0.005 2 443 . 38 GLN C C 178.77 0.1 1 444 . 38 GLN CA C 58.00 0.1 1 445 . 38 GLN CB C 28.55 0.1 1 446 . 38 GLN CG C 37.36 0.1 1 447 . 38 GLN N N 115.66 0.1 1 448 . 38 GLN NE2 N 109.09 0.1 1 449 . 39 ALA H H 8.11 0.005 1 450 . 39 ALA HA H 3.65 0.005 1 451 . 39 ALA HB H 0.74 0.005 1 452 . 39 ALA C C 179.76 0.1 1 453 . 39 ALA CA C 54.67 0.1 1 454 . 39 ALA CB C 19.39 0.1 1 455 . 39 ALA N N 120.17 0.1 1 456 . 40 MET H H 8.37 0.005 1 457 . 40 MET HA H 3.02 0.005 1 458 . 40 MET HB2 H 1.27 0.005 1 459 . 40 MET HB3 H 0.69 0.005 1 460 . 40 MET HG2 H 1.84 0.005 2 461 . 40 MET HG3 H 2.15 0.005 2 462 . 40 MET HE H 1.94 0.005 1 463 . 40 MET C C 177.67 0.1 1 464 . 40 MET CA C 58.97 0.1 1 465 . 40 MET CB C 31.54 0.1 1 466 . 40 MET CG C 31.06 0.1 1 467 . 40 MET CE C 16.83 0.1 1 468 . 40 MET N N 114.20 0.1 1 469 . 41 LYS H H 6.73 0.005 1 470 . 41 LYS HA H 3.69 0.005 1 471 . 41 LYS HB2 H 1.75 0.005 2 472 . 41 LYS HB3 H 1.71 0.005 2 473 . 41 LYS HG2 H 1.49 0.005 2 474 . 41 LYS HG3 H 1.35 0.005 2 475 . 41 LYS HD2 H 1.58 0.005 1 476 . 41 LYS HD3 H 1.58 0.005 1 477 . 41 LYS HE2 H 2.89 0.005 1 478 . 41 LYS HE3 H 2.89 0.005 1 479 . 41 LYS C C 178.69 0.1 1 480 . 41 LYS CA C 58.62 0.1 1 481 . 41 LYS CB C 32.26 0.1 1 482 . 41 LYS CG C 25.13 0.1 1 483 . 41 LYS CD C 28.99 0.1 1 484 . 41 LYS CE C 41.63 0.1 1 485 . 41 LYS N N 112.04 0.1 1 486 . 42 MET H H 7.32 0.005 1 487 . 42 MET HA H 4.12 0.005 1 488 . 42 MET HB2 H 2.01 0.005 1 489 . 42 MET HB3 H 2.15 0.005 1 490 . 42 MET HG2 H 2.50 0.005 2 491 . 42 MET HG3 H 2.84 0.005 2 492 . 42 MET HE H 2.09 0.005 1 493 . 42 MET C C 178.47 0.1 1 494 . 42 MET CA C 57.72 0.1 1 495 . 42 MET CB C 34.23 0.1 1 496 . 42 MET CG C 32.62 0.1 1 497 . 42 MET CE C 17.21 0.1 1 498 . 42 MET N N 111.92 0.1 1 499 . 43 ILE H H 7.09 0.005 1 500 . 43 ILE HA H 4.33 0.005 1 501 . 43 ILE HB H 2.00 0.005 1 502 . 43 ILE HG12 H 1.11 0.005 1 503 . 43 ILE HG13 H 1.46 0.005 1 504 . 43 ILE HG2 H 0.48 0.005 1 505 . 43 ILE HD1 H 0.62 0.005 1 506 . 43 ILE C C 176.20 0.1 1 507 . 43 ILE CA C 61.90 0.1 1 508 . 43 ILE CB C 38.95 0.1 1 509 . 43 ILE CG1 C 26.77 0.1 1 510 . 43 ILE CG2 C 16.88 0.1 1 511 . 43 ILE CD1 C 13.72 0.1 1 512 . 43 ILE N N 106.91 0.1 1 513 . 44 ILE H H 7.12 0.005 1 514 . 44 ILE HA H 2.76 0.005 1 515 . 44 ILE HB H 1.41 0.005 1 516 . 44 ILE HG12 H 0.56 0.005 1 517 . 44 ILE HG13 H 0.56 0.005 1 518 . 44 ILE HG2 H 0.58 0.005 1 519 . 44 ILE HD1 H 0.70 0.005 1 520 . 44 ILE C C 174.95 0.1 1 521 . 44 ILE CA C 62.91 0.1 1 522 . 44 ILE CB C 37.95 0.1 1 523 . 44 ILE CG2 C 15.55 0.1 1 524 . 44 ILE CD1 C 14.57 0.1 1 525 . 44 ILE N N 117.06 0.1 1 526 . 45 ASN H H 7.76 0.005 1 527 . 45 ASN HA H 4.69 0.005 1 528 . 45 ASN HB2 H 2.80 0.005 2 529 . 45 ASN HB3 H 2.58 0.005 2 530 . 45 ASN HD21 H 7.53 0.005 1 531 . 45 ASN HD22 H 6.86 0.005 1 532 . 45 ASN C C 175.07 0.1 1 533 . 45 ASN CA C 52.76 0.1 1 534 . 45 ASN CB C 38.02 0.1 1 535 . 45 ASN N N 114.39 0.1 1 536 . 45 ASN ND2 N 111.69 0.1 1 537 . 46 ASP H H 7.65 0.005 1 538 . 46 ASP HA H 4.97 0.005 1 539 . 46 ASP HB2 H 2.82 0.005 1 540 . 46 ASP HB3 H 2.36 0.005 1 541 . 46 ASP CA C 51.67 0.1 1 542 . 46 ASP CB C 41.14 0.1 1 543 . 46 ASP N N 121.21 0.1 1 544 . 47 PRO HA H 4.49 0.005 1 545 . 47 PRO HB2 H 1.90 0.005 1 546 . 47 PRO HB3 H 2.51 0.005 1 547 . 47 PRO HG2 H 2.08 0.005 1 548 . 47 PRO HG3 H 2.13 0.005 1 549 . 47 PRO HD2 H 3.93 0.005 1 550 . 47 PRO HD3 H 3.70 0.005 1 551 . 47 PRO C C 179.32 0.1 1 552 . 47 PRO CA C 65.23 0.1 1 553 . 47 PRO CB C 32.65 0.1 1 554 . 47 PRO CG C 28.76 0.1 1 555 . 47 PRO CD C 51.21 0.1 1 556 . 48 ARG H H 9.79 0.005 1 557 . 48 ARG HA H 4.01 0.005 1 558 . 48 ARG HB2 H 1.57 0.005 1 559 . 48 ARG HB3 H 1.91 0.005 1 560 . 48 ARG HG2 H 1.64 0.005 2 561 . 48 ARG HG3 H 1.84 0.005 2 562 . 48 ARG HD2 H 3.20 0.005 2 563 . 48 ARG HD3 H 3.09 0.005 2 564 . 48 ARG HE H 8.20 0.005 1 565 . 48 ARG C C 177.77 0.1 1 566 . 48 ARG CA C 57.97 0.1 1 567 . 48 ARG CB C 30.05 0.1 1 568 . 48 ARG CG C 27.38 0.1 1 569 . 48 ARG CD C 43.26 0.1 1 570 . 48 ARG N N 114.23 0.1 1 571 . 49 TYR H H 8.39 0.005 1 572 . 49 TYR HA H 4.01 0.005 1 573 . 49 TYR HB2 H 3.03 0.005 1 574 . 49 TYR HB3 H 3.43 0.005 1 575 . 49 TYR HD1 H 7.03 0.005 1 576 . 49 TYR HD2 H 7.03 0.005 1 577 . 49 TYR HE1 H 6.89 0.005 1 578 . 49 TYR HE2 H 6.89 0.005 1 579 . 49 TYR C C 177.15 0.1 1 580 . 49 TYR CA C 60.40 0.1 1 581 . 49 TYR CB C 38.48 0.1 1 582 . 49 TYR N N 119.16 0.1 1 583 . 50 SER H H 7.28 0.005 1 584 . 50 SER HA H 4.21 0.005 1 585 . 50 SER HB2 H 4.09 0.005 2 586 . 50 SER HB3 H 4.11 0.005 2 587 . 50 SER C C 174.48 0.1 1 588 . 50 SER CA C 58.01 0.1 1 589 . 50 SER CB C 63.28 0.1 1 590 . 50 SER N N 106.14 0.1 1 591 . 51 ALA H H 7.49 0.005 1 592 . 51 ALA HA H 3.46 0.005 1 593 . 51 ALA HB H 0.38 0.005 1 594 . 51 ALA C C 177.49 0.1 1 595 . 51 ALA CA C 54.68 0.1 1 596 . 51 ALA CB C 17.87 0.1 1 597 . 51 ALA N N 121.36 0.1 1 598 . 52 LEU H H 5.78 0.005 1 599 . 52 LEU HA H 4.33 0.005 1 600 . 52 LEU HB2 H 0.80 0.005 1 601 . 52 LEU HB3 H 0.80 0.005 1 602 . 52 LEU HG H 0.95 0.005 1 603 . 52 LEU HD1 H 0.10 0.005 1 604 . 52 LEU HD2 H 0.53 0.005 1 605 . 52 LEU C C 175.52 0.1 1 606 . 52 LEU CA C 51.60 0.1 1 607 . 52 LEU CB C 41.80 0.1 1 608 . 52 LEU CG C 26.88 0.1 1 609 . 52 LEU CD1 C 26.03 0.1 1 610 . 52 LEU CD2 C 22.87 0.1 1 611 . 52 LEU N N 109.39 0.1 1 612 . 53 ALA H H 8.52 0.005 1 613 . 53 ALA HA H 3.93 0.005 1 614 . 53 ALA HB H 1.42 0.005 1 615 . 53 ALA C C 179.29 0.1 1 616 . 53 ALA CA C 54.58 0.1 1 617 . 53 ALA CB C 19.77 0.1 1 618 . 53 ALA N N 124.17 0.1 1 619 . 54 LYS H H 7.98 0.005 1 620 . 54 LYS HA H 4.36 0.005 1 621 . 54 LYS HB2 H 1.88 0.005 2 622 . 54 LYS HB3 H 1.55 0.005 2 623 . 54 LYS HG2 H 1.47 0.005 2 624 . 54 LYS HG3 H 1.40 0.005 2 625 . 54 LYS HD2 H 1.69 0.005 2 626 . 54 LYS HD3 H 1.62 0.005 2 627 . 54 LYS HE2 H 2.94 0.005 1 628 . 54 LYS HE3 H 2.94 0.005 1 629 . 54 LYS CA C 55.33 0.1 1 630 . 54 LYS CB C 33.38 0.1 1 631 . 54 LYS CG C 25.17 0.1 1 632 . 54 LYS CD C 29.66 0.1 1 633 . 54 LYS CE C 41.84 0.1 1 634 . 54 LYS N N 113.54 0.1 1 635 . 55 LEU H H 7.87 0.005 1 636 . 55 LEU HA H 3.66 0.005 1 637 . 55 LEU HB2 H 1.69 0.005 1 638 . 55 LEU HB3 H 1.69 0.005 1 639 . 55 LEU HG H 1.39 0.005 1 640 . 55 LEU HD1 H 0.96 0.005 1 641 . 55 LEU HD2 H 0.96 0.005 1 642 . 55 LEU C C 176.78 0.1 1 643 . 55 LEU CA C 58.44 0.1 1 644 . 55 LEU CB C 40.94 0.1 1 645 . 55 LEU CG C 26.88 0.1 1 646 . 55 LEU CD1 C 23.29 0.1 1 647 . 55 LEU CD2 C 25.06 0.1 1 648 . 55 LEU N N 127.68 0.1 1 649 . 56 SER H H 8.66 0.005 1 650 . 56 SER HA H 3.80 0.005 1 651 . 56 SER HB2 H 3.76 0.005 2 652 . 56 SER HB3 H 3.78 0.005 2 653 . 56 SER C C 177.83 0.1 1 654 . 56 SER CA C 60.60 0.1 1 655 . 56 SER CB C 60.99 0.1 1 656 . 56 SER N N 109.86 0.1 1 657 . 57 GLU H H 6.64 0.005 1 658 . 57 GLU HA H 3.96 0.005 1 659 . 57 GLU HB2 H 1.78 0.005 1 660 . 57 GLU HB3 H 1.78 0.005 1 661 . 57 GLU HG2 H 2.09 0.005 2 662 . 57 GLU HG3 H 2.15 0.005 2 663 . 57 GLU C C 179.64 0.1 1 664 . 57 GLU CA C 58.43 0.1 1 665 . 57 GLU CB C 30.13 0.1 1 666 . 57 GLU CG C 33.03 0.1 1 667 . 57 GLU N N 119.54 0.1 1 668 . 58 LYS H H 7.61 0.005 1 669 . 58 LYS HA H 2.96 0.005 1 670 . 58 LYS HB2 H 1.65 0.005 1 671 . 58 LYS HB3 H 1.65 0.005 1 672 . 58 LYS HG2 H 1.16 0.005 2 673 . 58 LYS HG3 H 0.69 0.005 2 674 . 58 LYS HD2 H 1.46 0.005 1 675 . 58 LYS HD3 H 1.46 0.005 1 676 . 58 LYS HE2 H 2.43 0.005 2 677 . 58 LYS HE3 H 2.81 0.005 2 678 . 58 LYS C C 178.51 0.1 1 679 . 58 LYS CA C 59.18 0.1 1 680 . 58 LYS CB C 34.00 0.1 1 681 . 58 LYS CG C 25.16 0.1 1 682 . 58 LYS CD C 29.38 0.1 1 683 . 58 LYS CE C 42.19 0.1 1 684 . 58 LYS N N 119.03 0.1 1 685 . 59 LYS H H 7.87 0.005 1 686 . 59 LYS HA H 3.42 0.005 1 687 . 59 LYS HB2 H 1.57 0.005 1 688 . 59 LYS HB3 H 1.33 0.005 1 689 . 59 LYS HG2 H 0.04 0.005 2 690 . 59 LYS HG3 H 0.57 0.005 2 691 . 59 LYS HD2 H 1.12 0.005 2 692 . 59 LYS HD3 H 1.17 0.005 2 693 . 59 LYS HE2 H 2.26 0.005 2 694 . 59 LYS HE3 H 2.34 0.005 2 695 . 59 LYS C C 179.60 0.1 1 696 . 59 LYS CA C 60.00 0.1 1 697 . 59 LYS CB C 31.73 0.1 1 698 . 59 LYS CG C 25.49 0.1 1 699 . 59 LYS CD C 29.06 0.1 1 700 . 59 LYS CE C 41.05 0.1 1 701 . 59 LYS N N 114.33 0.1 1 702 . 60 GLN H H 7.65 0.005 1 703 . 60 GLN HA H 4.05 0.005 1 704 . 60 GLN HB2 H 2.10 0.005 2 705 . 60 GLN HB3 H 2.06 0.005 2 706 . 60 GLN HG2 H 2.49 0.005 2 707 . 60 GLN HG3 H 2.35 0.005 2 708 . 60 GLN HE21 H 7.39 0.005 2 709 . 60 GLN HE22 H 6.85 0.005 2 710 . 60 GLN C C 179.39 0.1 1 711 . 60 GLN CA C 59.00 0.1 1 712 . 60 GLN CB C 28.20 0.1 1 713 . 60 GLN CG C 33.74 0.1 1 714 . 60 GLN N N 117.20 0.1 1 715 . 60 GLN NE2 N 110.01 0.1 1 716 . 61 ALA H H 7.79 0.005 1 717 . 61 ALA HA H 4.22 0.005 1 718 . 61 ALA HB H 1.40 0.005 1 719 . 61 ALA C C 180.73 0.1 1 720 . 61 ALA CA C 54.75 0.1 1 721 . 61 ALA CB C 18.32 0.1 1 722 . 61 ALA N N 121.04 0.1 1 723 . 62 PHE H H 8.65 0.005 1 724 . 62 PHE HA H 4.62 0.005 1 725 . 62 PHE HB2 H 3.47 0.005 1 726 . 62 PHE HB3 H 3.51 0.005 1 727 . 62 PHE HD1 H 7.48 0.005 1 728 . 62 PHE HD2 H 7.48 0.005 1 729 . 62 PHE HE1 H 7.36 0.005 1 730 . 62 PHE HE2 H 7.36 0.005 1 731 . 62 PHE C C 176.77 0.1 1 732 . 62 PHE CA C 60.19 0.1 1 733 . 62 PHE CB C 39.36 0.1 1 734 . 62 PHE N N 118.12 0.1 1 735 . 63 ASN H H 8.65 0.005 1 736 . 63 ASN HA H 4.10 0.005 1 737 . 63 ASN HB2 H 2.75 0.005 2 738 . 63 ASN HB3 H 2.84 0.005 2 739 . 63 ASN HD21 H 7.45 0.005 2 740 . 63 ASN HD22 H 6.90 0.005 2 741 . 63 ASN C C 178.17 0.1 1 742 . 63 ASN CA C 56.16 0.1 1 743 . 63 ASN CB C 37.55 0.1 1 744 . 63 ASN N N 116.91 0.1 1 745 . 63 ASN ND2 N 109.58 0.1 1 746 . 64 ALA H H 7.87 0.005 1 747 . 64 ALA HA H 4.13 0.005 1 748 . 64 ALA HB H 1.50 0.005 1 749 . 64 ALA C C 180.16 0.1 1 750 . 64 ALA CA C 54.60 0.1 1 751 . 64 ALA CB C 17.93 0.1 1 752 . 64 ALA N N 119.79 0.1 1 753 . 65 TYR H H 8.04 0.005 1 754 . 65 TYR HA H 4.22 0.005 1 755 . 65 TYR HB2 H 3.48 0.005 1 756 . 65 TYR HB3 H 3.09 0.005 1 757 . 65 TYR HD1 H 6.96 0.005 1 758 . 65 TYR HD2 H 6.96 0.005 1 759 . 65 TYR HE1 H 6.55 0.005 1 760 . 65 TYR HE2 H 6.55 0.005 1 761 . 65 TYR C C 177.82 0.1 1 762 . 65 TYR CA C 60.07 0.1 1 763 . 65 TYR CB C 38.78 0.1 1 764 . 65 TYR N N 118.74 0.1 1 765 . 66 LYS H H 7.97 0.005 1 766 . 66 LYS HA H 3.48 0.005 1 767 . 66 LYS HB2 H 1.68 0.005 1 768 . 66 LYS HB3 H 1.77 0.005 1 769 . 66 LYS HG2 H 1.22 0.005 1 770 . 66 LYS HG3 H 1.22 0.005 1 771 . 66 LYS HD2 H 1.45 0.005 1 772 . 66 LYS HD3 H 1.45 0.005 1 773 . 66 LYS HE2 H 2.80 0.005 2 774 . 66 LYS HE3 H 2.58 0.005 2 775 . 66 LYS C C 178.24 0.1 1 776 . 66 LYS CA C 59.78 0.1 1 777 . 66 LYS CB C 31.95 0.1 1 778 . 66 LYS CG C 24.69 0.1 1 779 . 66 LYS CD C 30.33 0.1 1 780 . 66 LYS CE C 41.28 0.1 1 781 . 66 LYS N N 116.89 0.1 1 782 . 67 VAL H H 7.24 0.005 1 783 . 67 VAL HA H 3.99 0.005 1 784 . 67 VAL HB H 2.19 0.005 1 785 . 67 VAL HG1 H 0.90 0.005 1 786 . 67 VAL HG2 H 0.97 0.005 1 787 . 67 VAL C C 177.49 0.1 1 788 . 67 VAL CA C 63.14 0.1 1 789 . 67 VAL CB C 31.79 0.1 1 790 . 67 VAL CG1 C 21.09 0.1 1 791 . 67 VAL CG2 C 20.71 0.1 1 792 . 67 VAL N N 112.22 0.1 1 793 . 68 GLN H H 7.67 0.005 1 794 . 68 GLN HA H 4.25 0.005 1 795 . 68 GLN HB2 H 2.03 0.005 2 796 . 68 GLN HB3 H 2.07 0.005 2 797 . 68 GLN HG2 H 2.39 0.005 1 798 . 68 GLN HG3 H 2.39 0.005 1 799 . 68 GLN HE21 H 7.46 0.005 2 800 . 68 GLN HE22 H 6.83 0.005 2 801 . 68 GLN C C 176.91 0.1 1 802 . 68 GLN CA C 56.39 0.1 1 803 . 68 GLN CB C 28.78 0.1 1 804 . 68 GLN CG C 33.77 0.1 1 805 . 68 GLN N N 118.55 0.1 1 806 . 68 GLN NE2 N 110.03 0.1 1 807 . 69 THR H H 7.86 0.005 1 808 . 69 THR HA H 4.17 0.005 1 809 . 69 THR HB H 4.03 0.005 1 810 . 69 THR HG2 H 1.03 0.005 1 811 . 69 THR C C 175.01 0.1 1 812 . 69 THR CA C 62.32 0.1 1 813 . 69 THR CB C 69.37 0.1 1 814 . 69 THR CG2 C 21.34 0.1 1 815 . 69 THR N N 112.15 0.1 1 816 . 70 GLU H H 8.11 0.005 1 817 . 70 GLU HA H 4.25 0.005 1 818 . 70 GLU HB2 H 2.05 0.005 2 819 . 70 GLU HB3 H 1.94 0.005 2 820 . 70 GLU HG2 H 2.28 0.005 2 821 . 70 GLU HG3 H 2.22 0.005 2 822 . 70 GLU C C 175.92 0.1 1 823 . 70 GLU CA C 56.62 0.1 1 824 . 70 GLU CB C 30.10 0.1 1 825 . 70 GLU CG C 36.14 0.1 1 826 . 70 GLU N N 121.32 0.1 1 827 . 71 LYS H H 7.85 0.005 1 828 . 71 LYS HA H 4.11 0.005 1 829 . 71 LYS HB2 H 1.80 0.005 2 830 . 71 LYS HB3 H 1.70 0.005 2 831 . 71 LYS HG2 H 1.37 0.005 1 832 . 71 LYS HG3 H 1.37 0.005 1 833 . 71 LYS HD2 H 1.50 0.005 1 834 . 71 LYS HD3 H 1.50 0.005 1 835 . 71 LYS HE2 H 2.95 0.005 1 836 . 71 LYS HE3 H 2.95 0.005 1 837 . 71 LYS CA C 57.53 0.1 1 838 . 71 LYS CB C 33.54 0.1 1 839 . 71 LYS CG C 24.64 0.1 1 840 . 71 LYS CD C 28.88 0.1 1 841 . 71 LYS CE C 41.81 0.1 1 842 . 71 LYS N N 125.12 0.1 1 stop_ save_