data_4368 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for A35T vnd/NK2 Mutant Homeodomain ; _BMRB_accession_number 4368 _BMRB_flat_file_name bmr4368.str _Entry_type original _Submission_date 1999-07-14 _Accession_date 1999-07-14 _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 Xiang Bosong . . 2 Weiler S. . . 3 Nirenberg M . . 4 Ferretti J. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 487 "13C chemical shifts" 265 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2002-07-17 update BMRB 'Modify the saveframe name.' 2000-06-29 original author 'Original release.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Xiang, B., Weiler, S., Nirenberg, M., and Ferretti, J.A., "Structural Basis of an Embryonically Lethal Single Ala --> Thr Mutation in the vnd/NK-2 Homeodomain," Proc. Natl. Acad. Sci. USA 95, 7412-7416 (1998). ; _Citation_title ; Structural Basis of an Embryonically Lethal Single Ala --> Thr Mutation in the vnd/NK-2 Homeodomain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98301588 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xiang Bosong . . 2 Weiler S. . . 3 Nirenberg M . . 4 Ferretti J. A. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 95 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7412 _Page_last 7416 _Year 1998 _Details . loop_ _Keyword homeodomain NMR stop_ save_ ################################## # Molecular system description # ################################## save_systemA35T_vnd_NK2 _Saveframe_category molecular_system _Mol_system_name 'A35T vnd/NK2 mutant homeodomain' _Abbreviation_common 'A35T vnd/NK2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A35T vnd/NK2' $A35T_vnd_NK2 'strand 1' $strand_1 'strand 2' $strand_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'central nervous system formation' embryodevelopment 'transcription factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_A35T_vnd_NK2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'A35T vnd/NK2 homeodomain' _Abbreviation_common 'A35T vnd/NK2' _Molecular_mass 9723.7 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GSHMSDGLPNKKRKRRVLFT KAQTYELERRFRQQRYLSAP EREHLTSLIRLTPTQVKIWF QNHRYKTKRAQNEKGYEGHP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 SER 6 ASP 7 GLY 8 LEU 9 PRO 10 ASN 11 LYS 12 LYS 13 ARG 14 LYS 15 ARG 16 ARG 17 VAL 18 LEU 19 PHE 20 THR 21 LYS 22 ALA 23 GLN 24 THR 25 TYR 26 GLU 27 LEU 28 GLU 29 ARG 30 ARG 31 PHE 32 ARG 33 GLN 34 GLN 35 ARG 36 TYR 37 LEU 38 SER 39 ALA 40 PRO 41 GLU 42 ARG 43 GLU 44 HIS 45 LEU 46 THR 47 SER 48 LEU 49 ILE 50 ARG 51 LEU 52 THR 53 PRO 54 THR 55 GLN 56 VAL 57 LYS 58 ILE 59 TRP 60 PHE 61 GLN 62 ASN 63 HIS 64 ARG 65 TYR 66 LYS 67 THR 68 LYS 69 ARG 70 ALA 71 GLN 72 ASN 73 GLU 74 LYS 75 GLY 76 TYR 77 GLU 78 GLY 79 HIS 80 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 4141 "vnd/NK-2 homeodomain" 95.00 77 98.68 98.68 8.81e-47 PDB 1NK2 "VndNK-2 HomeodomainDNA COMPLEX, NMR, 20 STRUCTURES" 95.00 77 98.68 98.68 8.81e-47 PDB 1NK3 "VndNK-2 HomeodomainDNA COMPLEX, NMR, MINIMIZED AVERAGE Structure" 95.00 77 98.68 98.68 8.81e-47 PDB 1QRY "Homeobox Protein Vnd (Ventral Nervous System Defective Protein)" 100.00 80 100.00 100.00 5.99e-51 PDB 1VND "VndNK-2 Protein (Homeodomain), Nmr" 95.00 77 98.68 98.68 8.81e-47 EMBL CAA21410 "EG:118B3.1 [Drosophila melanogaster]" 95.00 723 97.37 98.68 1.24e-39 EMBL CAA60619 "VND (ventral nervous system defective) [Drosophila melanogaster]" 95.00 722 98.68 98.68 1.92e-44 GB AAA28617 "regulatory DNA binding protein, partial [Drosophila melanogaster]" 95.00 158 98.68 98.68 4.50e-47 GB AAB34960 "homeobox gene [Drosophila sp.]" 95.00 723 98.68 98.68 2.66e-40 GB AAF45521 "ventral nervous system defective, isoform A [Drosophila melanogaster]" 95.00 723 98.68 98.68 1.66e-44 GB ABI30961 "ventral nervous system defective, isoform B [Drosophila melanogaster]" 95.00 577 98.68 98.68 2.63e-41 GB ADJ13174 "GA19408, partial [Drosophila affinis]" 60.00 169 97.92 97.92 4.04e-23 REF NP_001036253 "ventral nervous system defective, isoform B [Drosophila melanogaster]" 95.00 577 98.68 98.68 2.63e-41 REF NP_476786 "ventral nervous system defective, isoform A [Drosophila melanogaster]" 95.00 723 98.68 98.68 1.66e-44 REF XP_001354499 "vnd [Drosophila pseudoobscura pseudoobscura]" 91.25 740 97.26 97.26 2.35e-38 REF XP_001966310 "GF22099 [Drosophila ananassae]" 91.25 751 97.26 98.63 8.97e-41 REF XP_001982405 "GG12796 [Drosophila erecta]" 95.00 735 98.68 98.68 3.17e-44 SP P22808 "RecName: Full=Homeobox protein vnd; AltName: Full=Homeobox protein NK-2; AltName: Full=Protein ventral nervous system defective" 95.00 723 98.68 98.68 1.66e-44 stop_ save_ save_strand_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'strand 1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence ACAGCCACTTGACACA loop_ _Residue_seq_code _Residue_label 1 DA 2 DC 3 DA 4 DG 5 DC 6 DC 7 DA 8 DC 9 DT 10 DT 11 DG 12 DA 13 DC 14 DA 15 DC 16 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_strand_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'strand 2' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence TGTGTCAAGTGGCTGT loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DT 4 DG 5 DT 6 DC 7 DA 8 DA 9 DG 10 DT 11 DG 12 DG 13 DC 14 DT 15 DG 16 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A35T_vnd_NK2 'fruit fly' 7215 Eukaryota Metazoa drosophila . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $A35T_vnd_NK2 'recombinant technology' 'E. Coli' Escherichia Coli BL21(DE3)plysS plasmid pET-15b 'The host-vector system used was very efficient.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-A35T _Saveframe_category sample _Sample_type solution _Details pH6.8 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A35T_vnd_NK2 0.7 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ save_15N_13C-A35T_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A35T_vnd_NK2 0.7 mM '[U-15N; U-13C]' $strand_1 0.7 mM . $strand_2 0.7 mM . stop_ save_ save_15N_13C-A35T_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A35T_vnd_NK2 0.7 mM '[U-15N; U-13C]' $strand_1 0.7 mM . $strand_2 0.7 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-15N_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _Sample_label . save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _Sample_label . save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_1H-15N-1H_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N-1H NOESY-HSQC' _Sample_label . save_ save_4D_1H-13C-15N-1H__HMQC-NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-15N-1H HMQC-NOESY-HSQC' _Sample_label . save_ save_4D_1H-13C-13C-1H__HMQC-NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-13C-1H HMQC-NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N-1H NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-15N-1H HMQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-13C-1H HMQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_A35T_DNA_conditions _Saveframe_category sample_conditions _Details 'The pH was measured at room temperature.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.3 n/a temperature 308 2 K 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 . . . 1.0 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_a35t_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $15N-A35T $15N_13C-A35T_H2O $15N_13C-A35T_D2O stop_ _Sample_conditions_label $A35T_DNA_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'A35T vnd/NK2' _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 SER HA H 4.45 0.03 1 2 . 2 SER HB2 H 3.81 0.03 1 3 . 2 SER HB3 H 3.81 0.03 1 4 . 2 SER H H 8.39 0.03 1 5 . 2 SER CA C 58.50 0.50 1 6 . 2 SER CB C 64.20 0.50 1 7 . 2 SER N N 117.50 0.25 1 8 . 3 HIS HA H 4.18 0.03 1 9 . 3 HIS HB2 H 3.20 0.03 1 10 . 3 HIS HB3 H 3.20 0.03 1 11 . 3 HIS H H 8.69 0.03 1 12 . 3 HIS CA C 56.10 0.50 1 13 . 3 HIS CB C 29.70 0.50 1 14 . 3 HIS N N 121.80 0.25 1 15 . 4 MET HA H 4.48 0.03 1 16 . 4 MET HB2 H 2.06 0.03 1 17 . 4 MET HB3 H 2.06 0.03 1 18 . 4 MET HG2 H 2.52 0.03 2 19 . 4 MET HG3 H 2.44 0.03 2 20 . 4 MET H H 8.44 0.03 1 21 . 4 MET CA C 56.10 0.50 1 22 . 4 MET CB C 33.10 0.50 1 23 . 4 MET CG C 32.50 0.50 1 24 . 4 MET N N 122.70 0.25 1 25 . 5 SER HA H 4.46 0.03 1 26 . 5 SER HB2 H 3.88 0.03 1 27 . 5 SER HB3 H 3.88 0.03 1 28 . 5 SER H H 8.39 0.03 1 29 . 5 SER CA C 58.60 0.50 1 30 . 5 SER CB C 64.10 0.50 1 31 . 5 SER N N 117.50 0.25 1 32 . 6 ASP HA H 4.65 0.03 1 33 . 6 ASP HB2 H 2.67 0.03 1 34 . 6 ASP HB3 H 2.67 0.03 1 35 . 6 ASP H H 8.30 0.03 1 36 . 6 ASP CA C 54.70 0.50 1 37 . 6 ASP CB C 41.30 0.50 1 38 . 6 ASP N N 123.00 0.25 1 39 . 7 GLY HA2 H 3.92 0.03 1 40 . 7 GLY HA3 H 3.92 0.03 1 41 . 7 GLY H H 8.25 0.03 1 42 . 7 GLY CA C 45.40 0.50 1 43 . 7 GLY N N 109.20 0.25 1 44 . 8 LEU HA H 4.62 0.03 1 45 . 8 LEU HB2 H 1.62 0.03 2 46 . 8 LEU HB3 H 1.54 0.03 2 47 . 8 LEU HD1 H 0.92 0.03 2 48 . 8 LEU HD2 H 0.89 0.03 2 49 . 8 LEU HG H 1.62 0.03 1 50 . 8 LEU H H 8.01 0.03 1 51 . 8 LEU CA C 53.20 0.50 1 52 . 8 LEU CB C 41.80 0.50 1 53 . 8 LEU CD1 C 25.20 0.50 2 54 . 8 LEU CD2 C 23.40 0.50 2 55 . 8 LEU CG C 27.10 0.50 1 56 . 8 LEU N N 123.40 0.25 1 57 . 9 PRO HA H 4.43 0.03 1 58 . 9 PRO HB2 H 2.27 0.03 2 59 . 9 PRO HB3 H 1.90 0.03 2 60 . 9 PRO HD2 H 3.83 0.03 2 61 . 9 PRO HD3 H 3.67 0.03 2 62 . 9 PRO HG2 H 2.04 0.03 1 63 . 9 PRO HG3 H 2.04 0.03 1 64 . 9 PRO CA C 63.50 0.50 1 65 . 9 PRO CB C 32.10 0.50 1 66 . 9 PRO CG C 27.40 0.50 1 67 . 9 PRO CD C 50.50 0.50 1 68 . 10 ASN HA H 4.65 0.03 1 69 . 10 ASN HB2 H 2.78 0.03 1 70 . 10 ASN HB3 H 2.78 0.03 1 71 . 10 ASN H H 8.37 0.03 1 72 . 10 ASN CA C 53.30 0.50 1 73 . 10 ASN CB C 39.00 0.50 1 74 . 10 ASN N N 119.20 0.25 1 75 . 11 LYS HA H 4.31 0.03 1 76 . 11 LYS HB2 H 1.78 0.03 1 77 . 11 LYS HB3 H 1.78 0.03 1 78 . 11 LYS HD2 H 1.85 0.03 1 79 . 11 LYS HD3 H 1.85 0.03 1 80 . 11 LYS HE2 H 3.03 0.03 2 81 . 11 LYS HE3 H 2.95 0.03 2 82 . 11 LYS HG2 H 1.54 0.03 2 83 . 11 LYS HG3 H 1.45 0.03 2 84 . 11 LYS H H 8.17 0.03 1 85 . 11 LYS CA C 56.30 0.50 1 86 . 11 LYS CB C 33.30 0.50 1 87 . 11 LYS CG C 24.70 0.50 1 88 . 11 LYS CD C 33.40 0.50 1 89 . 11 LYS CE C 42.20 0.50 1 90 . 11 LYS N N 122.50 0.25 1 91 . 12 LYS HA H 4.31 0.03 1 92 . 12 LYS HB2 H 1.78 0.03 1 93 . 12 LYS HB3 H 1.78 0.03 1 94 . 12 LYS HD2 H 2.25 0.03 1 95 . 12 LYS HD3 H 2.25 0.03 1 96 . 12 LYS HE2 H 3.72 0.03 2 97 . 12 LYS HE3 H 3.51 0.03 2 98 . 12 LYS HG2 H 1.48 0.03 1 99 . 12 LYS HG3 H 1.48 0.03 1 100 . 12 LYS H H 8.33 0.03 1 101 . 12 LYS CA C 56.20 0.50 1 102 . 12 LYS CB C 33.30 0.50 1 103 . 12 LYS CG C 24.70 0.50 1 104 . 12 LYS N N 123.90 0.25 1 105 . 13 ARG HA H 4.39 0.03 1 106 . 13 ARG HB2 H 1.87 0.03 2 107 . 13 ARG HB3 H 1.74 0.03 2 108 . 13 ARG HD2 H 3.22 0.03 1 109 . 13 ARG HD3 H 3.22 0.03 1 110 . 13 ARG HG2 H 1.69 0.03 1 111 . 13 ARG HG3 H 1.69 0.03 1 112 . 13 ARG H H 8.42 0.03 1 113 . 13 ARG CA C 56.10 0.50 1 114 . 13 ARG CB C 31.50 0.50 1 115 . 13 ARG CG C 27.20 0.50 1 116 . 13 ARG N N 124.20 0.25 1 117 . 14 LYS HA H 4.29 0.03 1 118 . 14 LYS HB2 H 1.78 0.03 1 119 . 14 LYS HB3 H 1.78 0.03 1 120 . 14 LYS HD2 H 1.80 0.03 1 121 . 14 LYS HD3 H 1.80 0.03 1 122 . 14 LYS HE2 H 4.16 0.03 1 123 . 14 LYS HE3 H 4.16 0.03 1 124 . 14 LYS HG2 H 1.48 0.03 1 125 . 14 LYS HG3 H 1.48 0.03 1 126 . 14 LYS H H 8.57 0.03 1 127 . 14 LYS CA C 56.10 0.50 1 128 . 14 LYS CB C 33.70 0.50 1 129 . 14 LYS CG C 24.70 0.50 1 130 . 14 LYS N N 125.10 0.25 1 131 . 15 ARG HA H 4.30 0.03 1 132 . 15 ARG HB2 H 1.77 0.03 1 133 . 15 ARG HB3 H 1.77 0.03 1 134 . 15 ARG HD2 H 3.22 0.03 1 135 . 15 ARG HD3 H 3.22 0.03 1 136 . 15 ARG H H 8.26 0.03 1 137 . 15 ARG CA C 56.10 0.50 1 138 . 15 ARG CB C 31.30 0.50 1 139 . 15 ARG CD C 43.40 0.50 1 140 . 15 ARG N N 122.70 0.25 1 141 . 16 ARG HA H 4.40 0.03 1 142 . 16 ARG HB2 H 2.00 0.03 2 143 . 16 ARG HB3 H 1.77 0.03 2 144 . 16 ARG HD2 H 3.22 0.03 2 145 . 16 ARG HD3 H 3.02 0.03 2 146 . 16 ARG HG2 H 1.75 0.03 2 147 . 16 ARG HG3 H 1.64 0.03 2 148 . 16 ARG H H 8.42 0.03 1 149 . 16 ARG CA C 56.10 0.50 1 150 . 16 ARG CB C 31.50 0.50 1 151 . 16 ARG CD C 43.40 0.50 1 152 . 16 ARG CG C 27.00 0.50 1 153 . 16 ARG N N 125.60 0.25 1 154 . 17 VAL HA H 4.11 0.03 1 155 . 17 VAL HB H 2.01 0.03 1 156 . 17 VAL HG1 H 0.95 0.03 1 157 . 17 VAL HG2 H 0.95 0.03 1 158 . 17 VAL H H 8.47 0.03 1 159 . 17 VAL CA C 61.70 0.50 1 160 . 17 VAL CB C 33.80 0.50 1 161 . 17 VAL CG1 C 21.20 0.50 1 162 . 17 VAL CG2 C 21.20 0.50 1 163 . 17 VAL N N 128.90 0.25 1 164 . 18 LEU HA H 4.24 0.03 1 165 . 18 LEU HB2 H 1.54 0.03 2 166 . 18 LEU HB3 H 1.45 0.03 2 167 . 18 LEU HD1 H 0.82 0.03 2 168 . 18 LEU HD2 H 0.69 0.03 2 169 . 18 LEU HG H 1.48 0.03 1 170 . 18 LEU H H 7.98 0.03 1 171 . 18 LEU CA C 53.90 0.50 1 172 . 18 LEU CB C 43.40 0.50 1 173 . 18 LEU CD1 C 25.50 0.50 2 174 . 18 LEU CD2 C 23.00 0.50 2 175 . 18 LEU CG C 27.40 0.50 1 176 . 18 LEU N N 125.60 0.25 1 177 . 19 PHE HA H 5.17 0.03 1 178 . 19 PHE HB2 H 3.36 0.03 2 179 . 19 PHE HB3 H 3.05 0.03 2 180 . 19 PHE HD1 H 7.11 0.03 3 181 . 19 PHE HE1 H 7.47 0.03 3 182 . 19 PHE HZ H 7.56 0.03 1 183 . 19 PHE H H 9.36 0.03 1 184 . 19 PHE CA C 53.90 0.50 1 185 . 19 PHE CB C 37.20 0.50 1 186 . 19 PHE CD1 C 89.10 0.50 3 187 . 19 PHE CE1 C 90.40 0.50 3 188 . 19 PHE CZ C 69.40 0.50 1 189 . 19 PHE N N 125.60 0.25 1 190 . 20 THR HA H 4.41 0.03 1 191 . 20 THR HB H 4.77 0.03 1 192 . 20 THR HG2 H 1.35 0.03 1 193 . 20 THR H H 9.19 0.03 1 194 . 20 THR CA C 61.10 0.50 1 195 . 20 THR CB C 70.80 0.50 1 196 . 20 THR CG2 C 21.50 0.50 1 197 . 20 THR N N 114.60 0.25 1 198 . 21 LYS HA H 4.08 0.03 1 199 . 21 LYS HB2 H 1.81 0.03 2 200 . 21 LYS HB3 H 1.70 0.03 2 201 . 21 LYS HD2 H 1.39 0.03 2 202 . 21 LYS HD3 H 1.32 0.03 2 203 . 21 LYS HE2 H 2.90 0.03 1 204 . 21 LYS HE3 H 2.90 0.03 1 205 . 21 LYS HG2 H 1.60 0.03 2 206 . 21 LYS HG3 H 1.49 0.03 2 207 . 21 LYS H H 8.85 0.03 1 208 . 21 LYS CA C 59.50 0.50 1 209 . 21 LYS CB C 31.80 0.50 1 210 . 21 LYS N N 121.80 0.25 1 211 . 22 ALA HA H 4.16 0.03 1 212 . 22 ALA HB H 1.40 0.03 1 213 . 22 ALA H H 8.15 0.03 1 214 . 22 ALA CA C 55.10 0.50 1 215 . 22 ALA CB C 18.60 0.50 1 216 . 22 ALA N N 120.80 0.25 1 217 . 23 GLN HA H 3.73 0.03 1 218 . 23 GLN HB2 H 1.49 0.03 2 219 . 23 GLN HB3 H 1.38 0.03 2 220 . 23 GLN HG2 H 2.73 0.03 2 221 . 23 GLN HG3 H 2.64 0.03 2 222 . 23 GLN H H 7.70 0.03 1 223 . 23 GLN CA C 59.70 0.50 1 224 . 23 GLN CB C 28.10 0.50 1 225 . 23 GLN CG C 27.90 0.50 1 226 . 23 GLN N N 118.90 0.25 1 227 . 24 THR HA H 3.54 0.03 1 228 . 24 THR HB H 4.23 0.03 1 229 . 24 THR HG2 H 1.37 0.03 1 230 . 24 THR H H 8.63 0.03 1 231 . 24 THR CA C 67.20 0.50 1 232 . 24 THR CB C 68.60 0.50 1 233 . 24 THR CG2 C 23.10 0.50 1 234 . 24 THR N N 114.80 0.25 1 235 . 25 TYR HA H 4.21 0.03 1 236 . 25 TYR HB2 H 3.23 0.03 2 237 . 25 TYR HB3 H 3.02 0.03 2 238 . 25 TYR HD1 H 7.12 0.03 3 239 . 25 TYR HE1 H 6.81 0.03 3 240 . 25 TYR H H 8.56 0.03 1 241 . 25 TYR CA C 61.20 0.50 1 242 . 25 TYR CB C 38.40 0.50 1 243 . 25 TYR CD1 C 133.40 0.50 3 244 . 25 TYR CE1 C 118.20 0.50 3 245 . 25 TYR N N 121.80 0.25 1 246 . 26 GLU HA H 4.03 0.03 1 247 . 26 GLU HB2 H 1.99 0.03 2 248 . 26 GLU HB3 H 1.87 0.03 2 249 . 26 GLU HG2 H 2.48 0.03 2 250 . 26 GLU HG3 H 2.17 0.03 2 251 . 26 GLU H H 7.31 0.03 1 252 . 26 GLU CA C 58.10 0.50 1 253 . 26 GLU CB C 29.60 0.50 1 254 . 26 GLU CG C 35.00 0.50 1 255 . 26 GLU N N 118.50 0.25 1 256 . 27 LEU HA H 3.41 0.03 1 257 . 27 LEU HB2 H 0.58 0.03 2 258 . 27 LEU HB3 H -1.23 0.03 2 259 . 27 LEU HD1 H 0.47 0.03 2 260 . 27 LEU HD2 H -0.50 0.03 2 261 . 27 LEU HG H 1.08 0.03 1 262 . 27 LEU H H 7.64 0.03 1 263 . 27 LEU CA C 58.70 0.50 1 264 . 27 LEU CB C 38.40 0.50 1 265 . 27 LEU CD1 C 23.40 0.50 2 266 . 27 LEU CD2 C 23.00 0.50 2 267 . 27 LEU CG C 25.90 0.50 1 268 . 27 LEU N N 122.30 0.25 1 269 . 28 GLU HA H 3.90 0.03 1 270 . 28 GLU HB2 H 2.06 0.03 2 271 . 28 GLU HB3 H 1.98 0.03 2 272 . 28 GLU HG2 H 2.53 0.03 2 273 . 28 GLU HG3 H 2.27 0.03 2 274 . 28 GLU H H 8.45 0.03 1 275 . 28 GLU CA C 60.00 0.50 1 276 . 28 GLU CB C 29.60 0.50 1 277 . 28 GLU CG C 37.00 0.50 1 278 . 28 GLU N N 118.50 0.25 1 279 . 29 ARG HA H 3.84 0.03 1 280 . 29 ARG HB2 H 1.72 0.03 2 281 . 29 ARG HB3 H 1.64 0.03 2 282 . 29 ARG HD2 H 3.08 0.03 2 283 . 29 ARG HD3 H 2.90 0.03 2 284 . 29 ARG HG2 H 1.52 0.03 2 285 . 29 ARG HG3 H 1.44 0.03 2 286 . 29 ARG H H 8.01 0.03 1 287 . 29 ARG CA C 59.70 0.50 1 288 . 29 ARG CB C 30.20 0.50 1 289 . 29 ARG CD C 43.40 0.50 1 290 . 29 ARG CG C 27.30 0.50 1 291 . 29 ARG N N 119.90 0.25 1 292 . 30 ARG HA H 4.26 0.03 1 293 . 30 ARG HB2 H 2.26 0.03 2 294 . 30 ARG HB3 H 2.12 0.03 2 295 . 30 ARG HD2 H 3.37 0.03 1 296 . 30 ARG HD3 H 3.37 0.03 1 297 . 30 ARG HG2 H 1.89 0.03 2 298 . 30 ARG HG3 H 1.65 0.03 2 299 . 30 ARG H H 7.74 0.03 1 300 . 30 ARG CA C 57.70 0.50 1 301 . 30 ARG CB C 29.20 0.50 1 302 . 30 ARG CD C 42.20 0.50 1 303 . 30 ARG CG C 27.60 0.50 1 304 . 30 ARG N N 119.40 0.25 1 305 . 31 PHE HA H 4.78 0.03 1 306 . 31 PHE HB2 H 3.16 0.03 2 307 . 31 PHE HB3 H 3.08 0.03 2 308 . 31 PHE HD1 H 7.15 0.03 3 309 . 31 PHE HE1 H 7.34 0.03 3 310 . 31 PHE HZ H 6.90 0.03 1 311 . 31 PHE H H 8.89 0.03 1 312 . 31 PHE CA C 60.30 0.50 1 313 . 31 PHE CB C 39.70 0.50 1 314 . 31 PHE CD1 C 132.70 0.50 3 315 . 31 PHE CE1 C 89.70 0.50 3 316 . 31 PHE CZ C 87.10 0.50 1 317 . 31 PHE N N 123.70 0.25 1 318 . 32 ARG HA H 3.97 0.03 1 319 . 32 ARG HB2 H 1.91 0.03 1 320 . 32 ARG HB3 H 1.91 0.03 1 321 . 32 ARG HD2 H 3.26 0.03 2 322 . 32 ARG HD3 H 3.18 0.03 2 323 . 32 ARG HG2 H 1.98 0.03 2 324 . 32 ARG HG3 H 1.75 0.03 2 325 . 32 ARG H H 7.84 0.03 1 326 . 32 ARG CA C 58.60 0.50 1 327 . 32 ARG CB C 30.70 0.50 1 328 . 32 ARG CD C 43.40 0.50 1 329 . 32 ARG CG C 28.30 0.50 1 330 . 32 ARG N N 114.90 0.25 1 331 . 33 GLN HA H 4.32 0.03 1 332 . 33 GLN HB2 H 2.33 0.03 2 333 . 33 GLN HB3 H 2.28 0.03 2 334 . 33 GLN HG2 H 2.54 0.03 2 335 . 33 GLN HG3 H 2.39 0.03 2 336 . 33 GLN H H 7.46 0.03 1 337 . 33 GLN CA C 57.10 0.50 1 338 . 33 GLN CB C 30.20 0.50 1 339 . 33 GLN CG C 34.00 0.50 1 340 . 33 GLN N N 117.00 0.25 1 341 . 34 GLN HA H 4.50 0.03 1 342 . 34 GLN HB2 H 2.21 0.03 2 343 . 34 GLN HB3 H 2.12 0.03 2 344 . 34 GLN HG2 H 2.56 0.03 2 345 . 34 GLN HG3 H 2.39 0.03 2 346 . 34 GLN H H 8.37 0.03 1 347 . 34 GLN CA C 55.70 0.50 1 348 . 34 GLN CB C 32.10 0.50 1 349 . 34 GLN CG C 34.00 0.50 1 350 . 34 GLN N N 120.40 0.25 1 351 . 35 ARG HA H 3.87 0.03 1 352 . 35 ARG HB2 H 1.53 0.03 2 353 . 35 ARG HB3 H 1.46 0.03 2 354 . 35 ARG HD2 H 3.03 0.03 2 355 . 35 ARG HD3 H 2.88 0.03 2 356 . 35 ARG HG2 H 1.40 0.03 2 357 . 35 ARG HG3 H 0.88 0.03 2 358 . 35 ARG H H 8.23 0.03 1 359 . 35 ARG CA C 57.40 0.50 1 360 . 35 ARG CB C 31.30 0.50 1 361 . 35 ARG CD C 43.50 0.50 1 362 . 35 ARG CG C 28.10 0.50 1 363 . 35 ARG N N 120.10 0.25 1 364 . 36 TYR HA H 4.65 0.03 1 365 . 36 TYR HB2 H 3.02 0.03 2 366 . 36 TYR HB3 H 2.74 0.03 2 367 . 36 TYR HD1 H 7.27 0.03 3 368 . 36 TYR HE1 H 6.84 0.03 3 369 . 36 TYR H H 7.57 0.03 1 370 . 36 TYR CA C 57.10 0.50 1 371 . 36 TYR CB C 41.20 0.50 1 372 . 36 TYR CD1 C 133.70 0.50 3 373 . 36 TYR CE1 C 117.50 0.50 3 374 . 36 TYR N N 114.70 0.25 1 375 . 37 LEU HA H 4.61 0.03 1 376 . 37 LEU HB2 H 1.25 0.03 2 377 . 37 LEU HB3 H 0.94 0.03 2 378 . 37 LEU HD1 H 0.78 0.03 2 379 . 37 LEU HD2 H 0.22 0.03 2 380 . 37 LEU HG H 0.45 0.03 1 381 . 37 LEU H H 8.31 0.03 1 382 . 37 LEU CA C 53.50 0.50 1 383 . 37 LEU CB C 45.10 0.50 1 384 . 37 LEU CD1 C 26.50 0.50 1 385 . 37 LEU CD2 C 26.50 0.50 1 386 . 37 LEU CG C 24.00 0.50 1 387 . 37 LEU N N 122.30 0.25 1 388 . 38 SER HA H 4.60 0.03 1 389 . 38 SER HB2 H 4.21 0.03 2 390 . 38 SER HB3 H 4.04 0.03 2 391 . 38 SER H H 8.97 0.03 1 392 . 38 SER CA C 57.40 0.50 1 393 . 38 SER CB C 65.40 0.50 1 394 . 38 SER N N 121.80 0.25 1 395 . 39 ALA HA H 4.17 0.03 1 396 . 39 ALA HB H 1.59 0.03 1 397 . 39 ALA H H 9.22 0.03 1 398 . 39 ALA CA C 57.70 0.50 1 399 . 39 ALA CB C 16.30 0.50 1 400 . 39 ALA N N 124.30 0.25 1 401 . 40 PRO HA H 4.38 0.03 1 402 . 40 PRO HB2 H 2.33 0.03 2 403 . 40 PRO HB3 H 1.78 0.03 2 404 . 40 PRO HD2 H 3.95 0.03 2 405 . 40 PRO HD3 H 3.83 0.03 2 406 . 40 PRO HG2 H 2.13 0.03 2 407 . 40 PRO HG3 H 2.03 0.03 2 408 . 40 PRO CA C 66.10 0.50 1 409 . 40 PRO CB C 31.20 0.50 1 410 . 40 PRO CD C 50.50 0.50 1 411 . 40 PRO CG C 28.60 0.50 1 412 . 41 GLU HA H 4.10 0.03 1 413 . 41 GLU HB2 H 2.32 0.03 2 414 . 41 GLU HB3 H 1.96 0.03 2 415 . 41 GLU HG2 H 2.34 0.03 2 416 . 41 GLU HG3 H 2.27 0.03 2 417 . 41 GLU H H 7.16 0.03 1 418 . 41 GLU CA C 59.10 0.50 1 419 . 41 GLU CB C 30.80 0.50 1 420 . 41 GLU CG C 37.60 0.50 1 421 . 41 GLU N N 118.00 0.25 1 422 . 42 ARG HA H 3.83 0.03 1 423 . 42 ARG HB2 H 2.05 0.03 2 424 . 42 ARG HB3 H 1.95 0.03 2 425 . 42 ARG HD2 H 3.33 0.03 1 426 . 42 ARG HD3 H 3.33 0.03 1 427 . 42 ARG HG2 H 1.77 0.03 2 428 . 42 ARG HG3 H 1.37 0.03 2 429 . 42 ARG H H 8.61 0.03 1 430 . 42 ARG CA C 60.60 0.50 1 431 . 42 ARG CB C 30.90 0.50 1 432 . 42 ARG CD C 43.40 0.50 1 433 . 42 ARG CG C 28.60 0.50 1 434 . 42 ARG N N 121.80 0.25 1 435 . 43 GLU HA H 3.99 0.03 1 436 . 43 GLU HB2 H 2.12 0.03 1 437 . 43 GLU HB3 H 2.12 0.03 1 438 . 43 GLU HG2 H 2.41 0.03 2 439 . 43 GLU HG3 H 2.28 0.03 2 440 . 43 GLU H H 8.28 0.03 1 441 . 43 GLU CA C 59.80 0.50 1 442 . 43 GLU CB C 29.40 0.50 1 443 . 43 GLU CG C 36.30 0.50 1 444 . 43 GLU N N 120.40 0.25 1 445 . 44 HIS HA H 4.44 0.03 1 446 . 44 HIS HB2 H 3.20 0.03 1 447 . 44 HIS HB3 H 3.20 0.03 1 448 . 44 HIS H H 7.93 0.03 1 449 . 44 HIS CA C 59.40 0.50 1 450 . 44 HIS CB C 30.10 0.50 1 451 . 44 HIS N N 119.60 0.25 1 452 . 45 LEU HA H 4.01 0.03 1 453 . 45 LEU HB2 H 1.81 0.03 2 454 . 45 LEU HB3 H 1.60 0.03 2 455 . 45 LEU HD1 H 0.91 0.03 2 456 . 45 LEU HD2 H 0.87 0.03 2 457 . 45 LEU HG H 1.64 0.03 1 458 . 45 LEU H H 7.92 0.03 1 459 . 45 LEU CA C 58.30 0.50 1 460 . 45 LEU CB C 42.60 0.50 1 461 . 45 LEU CD1 C 24.90 0.50 2 462 . 45 LEU CD2 C 25.50 0.50 2 463 . 45 LEU CG C 22.40 0.50 1 464 . 45 LEU N N 120.80 0.25 1 465 . 46 THR HA H 3.85 0.03 1 466 . 46 THR HB H 4.40 0.03 1 467 . 46 THR HG2 H 1.20 0.03 1 468 . 46 THR H H 8.39 0.03 1 469 . 46 THR CA C 67.40 0.50 1 470 . 46 THR CB C 68.90 0.50 1 471 . 46 THR CG2 C 22.40 0.50 1 472 . 46 THR N N 114.90 0.25 1 473 . 47 SER HA H 4.24 0.03 1 474 . 47 SER HB2 H 3.97 0.03 1 475 . 47 SER HB3 H 3.97 0.03 1 476 . 47 SER H H 7.47 0.03 1 477 . 47 SER CA C 61.10 0.50 1 478 . 47 SER CB C 63.20 0.50 1 479 . 47 SER N N 116.80 0.25 1 480 . 48 LEU HA H 4.26 0.03 1 481 . 48 LEU HB2 H 1.63 0.03 1 482 . 48 LEU HB3 H 1.63 0.03 1 483 . 48 LEU HD1 H 0.77 0.03 1 484 . 48 LEU HD2 H 0.77 0.03 1 485 . 48 LEU HG H 1.47 0.03 1 486 . 48 LEU H H 7.44 0.03 1 487 . 48 LEU CA C 57.40 0.50 1 488 . 48 LEU CB C 43.70 0.50 1 489 . 48 LEU CD1 C 24.30 0.50 1 490 . 48 LEU CD2 C 24.30 0.50 1 491 . 48 LEU CG C 26.50 0.50 1 492 . 48 LEU N N 121.50 0.25 1 493 . 49 ILE HA H 4.55 0.03 1 494 . 49 ILE HB H 2.04 0.03 1 495 . 49 ILE HD1 H 0.57 0.03 1 496 . 49 ILE HG12 H 1.33 0.03 2 497 . 49 ILE HG13 H 1.05 0.03 2 498 . 49 ILE HG2 H 0.83 0.03 1 499 . 49 ILE H H 7.92 0.03 1 500 . 49 ILE CA C 60.90 0.50 1 501 . 49 ILE CB C 39.80 0.50 1 502 . 49 ILE CD1 C 15.20 0.50 1 503 . 49 ILE CG1 C 25.20 0.50 1 504 . 49 ILE CG2 C 17.70 0.50 1 505 . 49 ILE N N 108.50 0.25 1 506 . 50 ARG HA H 4.00 0.03 1 507 . 50 ARG HB2 H 2.05 0.03 2 508 . 50 ARG HB3 H 1.95 0.03 2 509 . 50 ARG HD2 H 3.19 0.03 1 510 . 50 ARG HD3 H 3.19 0.03 1 511 . 50 ARG HG2 H 1.50 0.03 1 512 . 50 ARG HG3 H 1.50 0.03 1 513 . 50 ARG H H 8.04 0.03 1 514 . 50 ARG CA C 57.70 0.50 1 515 . 50 ARG CB C 25.90 0.50 1 516 . 50 ARG CD C 43.10 0.50 1 517 . 50 ARG CG C 27.30 0.50 1 518 . 50 ARG N N 118.00 0.25 1 519 . 51 LEU HA H 4.70 0.03 1 520 . 51 LEU HB2 H 1.46 0.03 2 521 . 51 LEU HB3 H 0.91 0.03 2 522 . 51 LEU HD1 H 0.38 0.03 2 523 . 51 LEU HD2 H -0.12 0.03 2 524 . 51 LEU HG H 1.13 0.03 1 525 . 51 LEU H H 6.51 0.03 1 526 . 51 LEU CA C 53.50 0.50 1 527 . 51 LEU CB C 45.70 0.50 1 528 . 51 LEU CD1 C 23.40 0.50 2 529 . 51 LEU CD2 C 25.20 0.50 2 530 . 51 LEU CG C 26.80 0.50 1 531 . 51 LEU N N 118.90 0.25 1 532 . 52 THR HA H 4.68 0.03 1 533 . 52 THR HB H 4.85 0.03 1 534 . 52 THR HG2 H 1.34 0.03 1 535 . 52 THR H H 8.95 0.03 1 536 . 52 THR CA C 60.60 0.50 1 537 . 52 THR CB C 68.60 0.50 1 538 . 52 THR CG2 C 21.50 0.50 1 539 . 52 THR N N 112.00 0.25 1 540 . 53 PRO HA H 4.06 0.03 1 541 . 53 PRO HB2 H 2.30 0.03 2 542 . 53 PRO HB3 H 2.11 0.03 2 543 . 53 PRO HD2 H 4.05 0.03 2 544 . 53 PRO HD3 H 4.00 0.03 2 545 . 53 PRO HG2 H 2.35 0.03 2 546 . 53 PRO HG3 H 2.16 0.03 2 547 . 53 PRO CA C 66.30 0.50 1 548 . 53 PRO CB C 32.10 0.50 1 549 . 53 PRO CD C 50.50 0.50 1 550 . 53 PRO CG C 28.60 0.50 1 551 . 54 THR HA H 3.95 0.03 1 552 . 54 THR HB H 4.08 0.03 1 553 . 54 THR HG2 H 1.40 0.03 1 554 . 54 THR H H 7.89 0.03 1 555 . 54 THR CA C 67.40 0.50 1 556 . 54 THR CB C 68.90 0.50 1 557 . 54 THR CG2 C 22.10 0.50 1 558 . 54 THR N N 114.20 0.25 1 559 . 55 GLN HA H 4.26 0.03 1 560 . 55 GLN HB2 H 2.63 0.03 2 561 . 55 GLN HB3 H 1.98 0.03 2 562 . 55 GLN HG2 H 3.30 0.03 2 563 . 55 GLN HG3 H 2.60 0.03 2 564 . 55 GLN H H 8.03 0.03 1 565 . 55 GLN CA C 60.00 0.50 1 566 . 55 GLN CB C 29.80 0.50 1 567 . 55 GLN CG C 34.90 0.50 1 568 . 55 GLN N N 122.30 0.25 1 569 . 56 VAL HA H 3.68 0.03 1 570 . 56 VAL HB H 2.12 0.03 1 571 . 56 VAL HG1 H 0.94 0.03 1 572 . 56 VAL HG2 H 0.94 0.03 1 573 . 56 VAL H H 8.15 0.03 1 574 . 56 VAL CA C 67.70 0.50 1 575 . 56 VAL CB C 32.20 0.50 1 576 . 56 VAL CG1 C 23.70 0.50 1 577 . 56 VAL CG2 C 23.70 0.50 1 578 . 56 VAL N N 119.40 0.25 1 579 . 57 LYS HA H 4.14 0.03 1 580 . 57 LYS HB2 H 2.26 0.03 2 581 . 57 LYS HB3 H 1.97 0.03 2 582 . 57 LYS HE2 H 3.08 0.03 2 583 . 57 LYS HE3 H 2.92 0.03 2 584 . 57 LYS HG2 H 1.82 0.03 2 585 . 57 LYS HG3 H 1.52 0.03 2 586 . 57 LYS H H 8.43 0.03 1 587 . 57 LYS CA C 60.30 0.50 1 588 . 57 LYS CB C 32.50 0.50 1 589 . 57 LYS CE C 41.50 0.50 1 590 . 57 LYS CG C 25.30 0.50 1 591 . 57 LYS N N 121.50 0.25 1 592 . 58 ILE HA H 3.95 0.03 1 593 . 58 ILE HB H 2.48 0.03 1 594 . 58 ILE HD1 H 0.75 0.03 1 595 . 58 ILE HG12 H 1.88 0.03 2 596 . 58 ILE HG13 H 1.59 0.03 2 597 . 58 ILE HG2 H 1.12 0.03 1 598 . 58 ILE H H 9.02 0.03 1 599 . 58 ILE CA C 61.70 0.50 1 600 . 58 ILE CB C 36.20 0.50 1 601 . 58 ILE CD1 C 9.30 0.50 1 602 . 58 ILE CG1 C 27.70 0.50 1 603 . 58 ILE CG2 C 18.70 0.50 1 604 . 58 ILE N N 122.50 0.25 1 605 . 59 TRP HA H 5.15 0.03 1 606 . 59 TRP HB2 H 3.57 0.03 1 607 . 59 TRP HB3 H 3.57 0.03 1 608 . 59 TRP HD1 H 7.53 0.03 1 609 . 59 TRP HZ2 H 6.68 0.03 1 610 . 59 TRP HH2 H 5.74 0.03 1 611 . 59 TRP HE1 H 10.69 0.03 1 612 . 59 TRP H H 8.81 0.03 1 613 . 59 TRP CA C 62.50 0.50 1 614 . 59 TRP CB C 29.60 0.50 1 615 . 59 TRP CD1 C 108.80 0.50 1 616 . 59 TRP CZ2 C 73.40 0.50 1 617 . 59 TRP CH2 C 81.00 0.50 1 618 . 59 TRP NE1 N 132.00 0.25 1 619 . 59 TRP N N 125.60 0.25 1 620 . 60 PHE HA H 3.96 0.03 1 621 . 60 PHE HB2 H 3.53 0.03 2 622 . 60 PHE HB3 H 3.39 0.03 2 623 . 60 PHE HD1 H 7.87 0.03 3 624 . 60 PHE HE1 H 7.53 0.03 3 625 . 60 PHE HZ H 7.19 0.03 1 626 . 60 PHE H H 8.87 0.03 1 627 . 60 PHE CA C 64.20 0.50 1 628 . 60 PHE CB C 39.00 0.50 1 629 . 60 PHE CD1 C 69.70 0.50 3 630 . 60 PHE CE1 C 91.30 0.50 3 631 . 60 PHE CZ C 88.40 0.50 1 632 . 60 PHE N N 121.50 0.25 1 633 . 61 GLN HA H 4.01 0.03 1 634 . 61 GLN HB2 H 2.48 0.03 2 635 . 61 GLN HB3 H 2.36 0.03 2 636 . 61 GLN HG2 H 2.27 0.03 1 637 . 61 GLN HG3 H 2.27 0.03 1 638 . 61 GLN H H 8.59 0.03 1 639 . 61 GLN CA C 60.80 0.50 1 640 . 61 GLN CB C 30.50 0.50 1 641 . 61 GLN N N 121.80 0.25 1 642 . 62 ASN HA H 4.83 0.03 1 643 . 62 ASN HB2 H 2.96 0.03 2 644 . 62 ASN HB3 H 2.82 0.03 2 645 . 62 ASN H H 9.39 0.03 1 646 . 62 ASN CA C 55.10 0.50 1 647 . 62 ASN CB C 38.70 0.50 1 648 . 62 ASN N N 119.90 0.25 1 649 . 63 HIS HA H 3.57 0.03 1 650 . 63 HIS HB2 H 1.67 0.03 2 651 . 63 HIS HB3 H 1.42 0.03 2 652 . 63 HIS HD2 H 6.26 0.03 1 653 . 63 HIS H H 8.68 0.03 1 654 . 63 HIS CA C 60.10 0.50 1 655 . 63 HIS CB C 25.90 0.50 1 656 . 63 HIS CD2 C 67.40 0.50 1 657 . 63 HIS N N 120.60 0.25 1 658 . 64 ARG HA H 4.09 0.03 1 659 . 64 ARG HB2 H 1.90 0.03 1 660 . 64 ARG HB3 H 1.90 0.03 1 661 . 64 ARG HD2 H 3.07 0.03 2 662 . 64 ARG HD3 H 2.87 0.03 2 663 . 64 ARG HG2 H 2.26 0.03 1 664 . 64 ARG HG3 H 2.26 0.03 1 665 . 64 ARG H H 8.67 0.03 1 666 . 64 ARG CA C 62.10 0.50 1 667 . 64 ARG CB C 31.10 0.50 1 668 . 64 ARG CD C 41.50 0.50 1 669 . 64 ARG CG C 32.50 0.50 1 670 . 64 ARG N N 123.20 0.25 1 671 . 65 TYR HA H 4.40 0.03 1 672 . 65 TYR HB2 H 3.30 0.03 2 673 . 65 TYR HB3 H 3.22 0.03 2 674 . 65 TYR HD1 H 7.32 0.03 3 675 . 65 TYR HE1 H 6.78 0.03 3 676 . 65 TYR H H 7.44 0.03 1 677 . 65 TYR CA C 62.20 0.50 1 678 . 65 TYR CB C 38.90 0.50 1 679 . 65 TYR CD1 C 134.00 0.50 3 680 . 65 TYR CE1 C 117.80 0.50 3 681 . 65 TYR N N 120.60 0.25 1 682 . 66 LYS HA H 3.72 0.03 1 683 . 66 LYS HB2 H 1.62 0.03 1 684 . 66 LYS HB3 H 1.62 0.03 1 685 . 66 LYS HD2 H 1.52 0.03 2 686 . 66 LYS HD3 H 1.41 0.03 2 687 . 66 LYS HE2 H 2.73 0.03 2 688 . 66 LYS HE3 H 2.66 0.03 2 689 . 66 LYS HG2 H 1.56 0.03 2 690 . 66 LYS HG3 H 1.40 0.03 2 691 . 66 LYS H H 8.10 0.03 1 692 . 66 LYS CA C 59.10 0.50 1 693 . 66 LYS CB C 32.50 0.50 1 694 . 66 LYS CD C 28.90 0.50 1 695 . 66 LYS CE C 41.20 0.50 1 696 . 66 LYS CG C 25.00 0.50 1 697 . 66 LYS N N 117.70 0.25 1 698 . 67 THR HA H 4.03 0.03 1 699 . 67 THR HB H 4.32 0.03 1 700 . 67 THR HG2 H 1.18 0.03 1 701 . 67 THR H H 7.67 0.03 1 702 . 67 THR CA C 65.00 0.50 1 703 . 67 THR CB C 69.70 0.50 1 704 . 67 THR CG2 C 22.00 0.50 1 705 . 67 THR N N 112.30 0.25 1 706 . 68 LYS HA H 4.06 0.03 1 707 . 68 LYS HB2 H 1.88 0.03 2 708 . 68 LYS HB3 H 1.70 0.03 2 709 . 68 LYS HD2 H 1.39 0.03 2 710 . 68 LYS HD3 H 1.32 0.03 2 711 . 68 LYS HE2 H 2.90 0.03 1 712 . 68 LYS HE3 H 2.90 0.03 1 713 . 68 LYS HG2 H 1.60 0.03 2 714 . 68 LYS HG3 H 1.49 0.03 2 715 . 68 LYS H H 7.77 0.03 1 716 . 68 LYS CA C 59.60 0.50 1 717 . 68 LYS CB C 32.50 0.50 1 718 . 68 LYS CD C 28.90 0.50 1 719 . 68 LYS CG C 25.00 0.50 1 720 . 68 LYS N N 124.20 0.25 1 721 . 69 ARG HA H 4.02 0.03 1 722 . 69 ARG HB2 H 1.67 0.03 2 723 . 69 ARG HB3 H 1.43 0.03 2 724 . 69 ARG HD2 H 3.08 0.03 2 725 . 69 ARG HD3 H 2.90 0.03 2 726 . 69 ARG HG2 H 1.52 0.03 2 727 . 69 ARG HG3 H 1.44 0.03 2 728 . 69 ARG H H 7.63 0.03 1 729 . 69 ARG CA C 57.90 0.50 1 730 . 69 ARG CB C 30.10 0.50 1 731 . 69 ARG CD C 43.50 0.50 1 732 . 69 ARG CG C 27.30 0.50 1 733 . 69 ARG N N 119.20 0.25 1 734 . 70 ALA HA H 4.21 0.03 1 735 . 70 ALA HB H 1.41 0.03 1 736 . 70 ALA H H 7.57 0.03 1 737 . 70 ALA CA C 53.40 0.50 1 738 . 70 ALA CB C 18.90 0.50 1 739 . 70 ALA N N 122.30 0.25 1 740 . 71 GLN HA H 4.15 0.03 1 741 . 71 GLN HB2 H 2.13 0.03 2 742 . 71 GLN HB3 H 2.09 0.03 2 743 . 71 GLN HG2 H 2.38 0.03 1 744 . 71 GLN HG3 H 2.38 0.03 1 745 . 71 GLN H H 7.87 0.03 1 746 . 71 GLN CA C 56.80 0.50 1 747 . 71 GLN CB C 28.90 0.50 1 748 . 71 GLN CG C 34.00 0.50 1 749 . 71 GLN N N 118.20 0.25 1 750 . 72 ASN HA H 4.66 0.03 1 751 . 72 ASN HB2 H 2.84 0.03 2 752 . 72 ASN HB3 H 2.79 0.03 2 753 . 72 ASN H H 8.07 0.03 1 754 . 72 ASN CA C 53.80 0.50 1 755 . 72 ASN CB C 38.90 0.50 1 756 . 72 ASN N N 119.20 0.25 1 757 . 73 GLU HA H 4.22 0.03 1 758 . 73 GLU HB2 H 2.07 0.03 2 759 . 73 GLU HB3 H 2.00 0.03 2 760 . 73 GLU HG2 H 2.31 0.03 2 761 . 73 GLU HG3 H 2.25 0.03 2 762 . 73 GLU H H 8.19 0.03 1 763 . 73 GLU CA C 56.90 0.50 1 764 . 73 GLU CB C 30.20 0.50 1 765 . 73 GLU CG C 36.30 0.50 1 766 . 73 GLU N N 121.70 0.25 1 767 . 74 LYS HA H 4.27 0.03 1 768 . 74 LYS HB2 H 1.77 0.03 1 769 . 74 LYS HB3 H 1.77 0.03 1 770 . 74 LYS HD2 H 1.65 0.03 2 771 . 74 LYS HD3 H 1.53 0.03 2 772 . 74 LYS HE2 H 4.62 0.03 1 773 . 74 LYS HE3 H 4.62 0.03 1 774 . 74 LYS HG2 H 1.42 0.03 2 775 . 74 LYS HG3 H 0.91 0.03 2 776 . 74 LYS H H 8.20 0.03 1 777 . 74 LYS CA C 56.70 0.50 1 778 . 74 LYS CB C 32.90 0.50 1 779 . 74 LYS CD C 28.90 0.50 1 780 . 74 LYS N N 122.00 0.25 1 781 . 75 GLY HA2 H 3.89 0.03 1 782 . 75 GLY HA3 H 3.89 0.03 1 783 . 75 GLY H H 8.25 0.03 1 784 . 75 GLY CA C 45.40 0.50 1 785 . 75 GLY N N 109.90 0.25 1 786 . 76 TYR HA H 4.55 0.03 1 787 . 76 TYR HB2 H 2.99 0.03 1 788 . 76 TYR HB3 H 2.99 0.03 1 789 . 76 TYR HD1 H 7.11 0.03 3 790 . 76 TYR HE1 H 6.82 0.03 3 791 . 76 TYR H H 7.94 0.03 1 792 . 76 TYR CA C 58.00 0.50 1 793 . 76 TYR CB C 39.00 0.50 1 794 . 76 TYR CD1 C 133.40 0.50 3 795 . 76 TYR CE1 C 98.80 0.50 3 796 . 76 TYR N N 120.60 0.25 1 797 . 77 GLU HA H 4.21 0.03 1 798 . 77 GLU HB2 H 1.98 0.03 2 799 . 77 GLU HB3 H 1.83 0.03 2 800 . 77 GLU HG2 H 2.16 0.03 1 801 . 77 GLU HG3 H 2.16 0.03 1 802 . 77 GLU H H 8.37 0.03 1 803 . 77 GLU CA C 56.70 0.50 1 804 . 77 GLU CB C 30.50 0.50 1 805 . 77 GLU N N 123.90 0.25 1 806 . 78 GLY HA2 H 3.84 0.03 1 807 . 78 GLY HA3 H 3.84 0.03 1 808 . 78 GLY H H 7.87 0.03 1 809 . 78 GLY CA C 45.40 0.50 1 810 . 78 GLY N N 109.90 0.25 1 811 . 79 HIS HA H 4.90 0.03 1 812 . 79 HIS HB2 H 3.18 0.03 2 813 . 79 HIS HB3 H 3.11 0.03 2 814 . 79 HIS H H 7.98 0.03 1 815 . 79 HIS CA C 53.70 0.50 1 816 . 79 HIS CB C 29.00 0.50 1 817 . 79 HIS N N 119.40 0.25 1 818 . 80 PRO HA H 4.28 0.03 1 819 . 80 PRO HB2 H 2.23 0.03 2 820 . 80 PRO HB3 H 1.92 0.03 2 821 . 80 PRO HD2 H 3.70 0.03 2 822 . 80 PRO HD3 H 3.48 0.03 2 823 . 80 PRO HG2 H 1.92 0.03 1 824 . 80 PRO HG3 H 1.92 0.03 1 825 . 80 PRO CA C 64.90 0.50 1 826 . 80 PRO CB C 32.10 0.50 1 827 . 80 PRO CD C 50.50 0.50 1 828 . 80 PRO CG C 27.40 0.50 1 stop_ save_