data_4752 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C,15N chemical shift assignments for the DNA binding domain of gpNu1 ; _BMRB_accession_number 4752 _BMRB_flat_file_name bmr4752.str _Entry_type original _Submission_date 2000-06-06 _Accession_date 2000-06-06 _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 'De Beer' Tonny . . 2 Catalano Carlos . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 420 "13C chemical shifts" 309 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-09-27 original author . stop_ _Original_release_date 2000-09-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of the 1H, 13C, and 15N resonances of the DNA binding domain of gpNu1, a genome packaging protein from bacteriophage l ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Beer' Tonny . . 2 Ortega Marcos . . 3 Berton Nancy . . 4 Yang Qin . . 5 Overduin Michael . . 6 Catalano Carlos E. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 18 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 70 _Year 2000 _Details . loop_ _Keyword gpnu1 assignment DNA ATP stop_ save_ ################################## # Molecular system description # ################################## save_gpnu1_DNA_binding_domain _Saveframe_category molecular_system _Mol_system_name gpnu1-E68 _Abbreviation_common 'gpnu1 DNA binding domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'gpnu1 E68 A' $gpnu1_E68 'gpnu1 E68 B' $gpnu1_E68 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'gpnu1 E68 A' 1 'gpnu1 E68 B' stop_ loop_ _Biological_function ; DNA binding domain putative ATP binding or hydrolysis site ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gpnu1_E68 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'gpnu1 DNA binding domain' _Abbreviation_common gpnu1_DE68 _Molecular_mass 7808.2 _Mol_thiol_state 'not present' _Details 'First 68 N-terminal residues of gpNu1_E68' ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MEVNKKQLADIFGASIRTIQ NWQEQGMPVLRGGGKGNEVL YDSAAVIKWYAERDAEIENE KLRREVEE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 VAL 4 ASN 5 LYS 6 LYS 7 GLN 8 LEU 9 ALA 10 ASP 11 ILE 12 PHE 13 GLY 14 ALA 15 SER 16 ILE 17 ARG 18 THR 19 ILE 20 GLN 21 ASN 22 TRP 23 GLN 24 GLU 25 GLN 26 GLY 27 MET 28 PRO 29 VAL 30 LEU 31 ARG 32 GLY 33 GLY 34 GLY 35 LYS 36 GLY 37 ASN 38 GLU 39 VAL 40 LEU 41 TYR 42 ASP 43 SER 44 ALA 45 ALA 46 VAL 47 ILE 48 LYS 49 TRP 50 TYR 51 ALA 52 GLU 53 ARG 54 ASP 55 ALA 56 GLU 57 ILE 58 GLU 59 ASN 60 GLU 61 LYS 62 LEU 63 ARG 64 ARG 65 GLU 66 VAL 67 GLU 68 GLU 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 PDB 1J9I "Structure Of The Dna Binding Domain Of The Gpnu1 Subunit Of Lambda Terminase" 100.00 68 100.00 100.00 3.86e-40 DBJ BAA15252 "predicted packaging protein [Escherichia coli str. K-12 substr. W3110]" 100.00 189 98.53 100.00 2.00e-39 DBJ BAB35052 "terminase small subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 181 98.53 98.53 2.83e-39 DBJ BAE50804 "Prophage Qin DNA packaging protein NU1 homolog [Magnetospirillum magneticum AMB-1]" 100.00 107 100.00 100.00 8.84e-41 DBJ BAE76336 "DNA packaging protein [Escherichia coli str. K-12 substr. W3110]" 100.00 181 100.00 100.00 6.18e-40 DBJ BAG76117 "phage DNA packaging protein small subunit [Escherichia coli SE11]" 100.00 181 100.00 100.00 6.45e-40 EMBL CAP75662 "Prophage QSR' DNA packaging protein NU1 homolog [Escherichia coli LF82]" 100.00 181 100.00 100.00 6.45e-40 EMBL CAQ31034 "nohB [Escherichia coli BL21(DE3)]" 100.00 191 98.53 100.00 2.43e-39 EMBL CAQ31247 "DLP12 prophage; DNA packaging protein [Escherichia coli BL21(DE3)]" 100.00 181 100.00 100.00 6.45e-40 EMBL CAQ97646 "DNA packaging protein; DLP12 prophage [Escherichia coli IAI1]" 100.00 181 100.00 100.00 6.45e-40 EMBL CAQ98446 "DNA packaging protein; DLP12 prophage [Escherichia coli IAI1]" 100.00 181 98.53 100.00 1.58e-39 GB AAA96533 "nu1; (DNA packaging;181) [Enterobacteria phage lambda]" 100.00 181 100.00 100.00 6.45e-40 GB AAC73661 "DLP12 prophage; DNA packaging protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 181 100.00 100.00 6.18e-40 GB AAG55979 "putative DNA packaging protein of prophage CP-933X [Escherichia coli O157:H7 str. EDL933]" 100.00 181 98.53 98.53 2.83e-39 GB AAN81626 "Prophage QSR' DNA packaging protein NU1 homolog [Escherichia coli CFT073]" 100.00 181 100.00 100.00 3.68e-40 GB AAZ89072 "bacteriophage DNA packaging protein [Shigella sonnei Ss046]" 100.00 181 98.53 100.00 1.58e-39 REF NP_040580 "DNA packaging protein [Enterobacteria phage lambda]" 100.00 181 100.00 100.00 6.45e-40 REF NP_287367 "DNA packaging protein of prophage CP-933X [Escherichia coli O157:H7 str. EDL933]" 100.00 181 98.53 98.53 2.83e-39 REF NP_309656 "terminase small subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 181 98.53 98.53 2.83e-39 REF NP_415092 "DLP12 prophage; DNA packaging protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 181 100.00 100.00 6.18e-40 REF NP_755056 "prophage qsr' DNA packaging protein NU1-like protein [Escherichia coli CFT073]" 100.00 181 100.00 100.00 3.68e-40 SP P03707 "RecName: Full=Terminase small subunit; AltName: Full=DNA-packaging protein Nu1; AltName: Full=Gene product Nu1; Short=gpNu1 [En" 100.00 181 100.00 100.00 6.45e-40 SP P31061 "RecName: Full=Putative prophage Qin DNA-packaging protein NU1 homolog [Escherichia coli K-12]" 100.00 189 98.53 100.00 2.00e-39 SP P31062 "RecName: Full=DNA-packaging protein NU1 homolog [Escherichia coli K-12]" 100.00 181 100.00 100.00 6.18e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $gpnu1_E68 . 10710 Viruses . Bacteriophage lambda nu1 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 $gpnu1_E68 'recombinant technology' 'E. coli' Escherichia coli . . 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 $gpnu1_E68 . mM 0.5 1.0 . Tris 20 mM . . [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gpnu1_E68 1.0 mM '[U-98% 15N]' Tris 20 mM [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gpnu1_E68 1.0 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . loop_ _Task 'data processing' stop_ _Details . save_ save_Pipp _Saveframe_category software _Name Pipp _Version . loop_ _Task 'data analysis' stop_ _Details peak-picking save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _Sample_label . save_ save_2D_1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H TOCSY' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_HSQC-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-NOESY' _Sample_label . save_ save_1H-15N_HMQC-NOESY-HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-NOESY-HMQC' _Sample_label . save_ save_1H-15N_HSQC-DIPSI_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-DIPSI' _Sample_label . save_ save_1H-15N_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HNHA' _Sample_label . save_ save_1H-13C_HSQCs_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQCs' _Sample_label . save_ save_3D_1H-13C_HMQC-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HMQC-NOESY' _Sample_label . save_ save_4D_1H-13C_HMQC-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C HMQC-NOESY' _Sample_label . save_ save_2D_(HB)CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label . save_ save_2D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-TOCSY' _Sample_label . save_ save_CBCA(CO)NNH_13 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _Sample_label . save_ save_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_C-TOCSY-(CO)NNH_15 _Saveframe_category NMR_applied_experiment _Experiment_name C-TOCSY-(CO)NNH _Sample_label . save_ save_H(C-TOCSY)-(CO)NNH_16 _Saveframe_category NMR_applied_experiment _Experiment_name H(C-TOCSY)-(CO)NNH _Sample_label . save_ save_HNCO_17 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-NOESY-HMQC' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-DIPSI' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HNHA' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQCs' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HMQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C HMQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name C-TOCSY-(CO)NNH _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name H(C-TOCSY)-(CO)NNH _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations' save_ ####################### # Sample conditions # ####################### save_Ex-cond_H20 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.2 n/a temperature 298 1 K pressure 0.2 0.02 atm stop_ save_ save_Ex-cond_D2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.8 0.2 n/a temperature 298 1 K 'ionic strength' 0.2 0.02 atm 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 . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_CSR-1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_H20 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'gpnu1 E68 A' _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 MET HA H 4.206 0.05 1 2 . 1 MET HB2 H 2.04 0.05 2 3 . 1 MET HB3 H 1.95 0.05 2 4 . 1 MET HG2 H 2.428 0.05 2 5 . 1 MET HG3 H 2.391 0.05 2 6 . 1 MET HE H 2.063 0.05 1 7 . 1 MET C C 171.60 0.2 1 8 . 1 MET CA C 55.295 0.2 1 9 . 1 MET CB C 34.895 0.2 1 10 . 1 MET CG C 30.127 0.2 1 11 . 1 MET CE C 17.161 0.2 1 12 . 2 GLU H H 9.138 0.05 1 13 . 2 GLU HA H 5.113 0.05 1 14 . 2 GLU HB2 H 2.021 0.05 2 15 . 2 GLU HB3 H 1.855 0.05 2 16 . 2 GLU HG2 H 2.278 0.05 2 17 . 2 GLU HG3 H 2.032 0.05 2 18 . 2 GLU C C 176.21 0.2 1 19 . 2 GLU CA C 56.816 0.2 1 20 . 2 GLU CB C 29.847 0.2 1 21 . 2 GLU CG C 36.961 0.2 1 22 . 2 GLU N N 127.96 0.2 1 23 . 3 VAL H H 9.358 0.05 1 24 . 3 VAL HA H 5.046 0.05 1 25 . 3 VAL HB H 2.489 0.05 1 26 . 3 VAL HG1 H 0.916 0.05 2 27 . 3 VAL HG2 H 0.812 0.05 2 28 . 3 VAL C C 174.28 0.2 1 29 . 3 VAL CA C 58.639 0.2 1 30 . 3 VAL CB C 36.614 0.2 1 31 . 3 VAL CG1 C 19.834 0.2 2 32 . 3 VAL CG2 C 23.520 0.2 2 33 . 3 VAL N N 118.05 0.2 1 34 . 4 ASN H H 8.489 0.05 1 35 . 4 ASN HA H 5.334 0.05 1 36 . 4 ASN HB2 H 3.643 0.05 2 37 . 4 ASN HB3 H 2.811 0.05 2 38 . 4 ASN HD21 H 7.583 0.05 2 39 . 4 ASN HD22 H 6.820 0.05 2 40 . 4 ASN C C 175.71 0.2 1 41 . 4 ASN CA C 50.874 0.2 1 42 . 4 ASN CB C 39.065 0.2 1 43 . 4 ASN CG C 175.70 0.2 1 44 . 4 ASN N N 118.38 0.2 1 45 . 4 ASN ND2 N 110.05 0.2 1 46 . 5 LYS H H 8.997 0.05 1 47 . 5 LYS HA H 3.805 0.05 1 48 . 5 LYS HB2 H 2.034 0.05 2 49 . 5 LYS HB3 H 1.905 0.05 2 50 . 5 LYS HG2 H 1.489 0.05 2 51 . 5 LYS HG3 H 1.396 0.05 2 52 . 5 LYS HD2 H 1.737 0.05 2 53 . 5 LYS HD3 H 1.685 0.05 2 54 . 5 LYS HE2 H 3.011 0.05 2 55 . 5 LYS HE3 H 2.981 0.05 2 56 . 5 LYS C C 176.97 0.2 1 57 . 5 LYS CA C 61.036 0.2 1 58 . 5 LYS CB C 32.784 0.2 1 59 . 5 LYS CG C 24.861 0.2 1 60 . 5 LYS CD C 25.107 0.2 1 61 . 5 LYS CE C 41.470 0.2 1 62 . 5 LYS N N 117.95 0.2 1 63 . 6 LYS H H 7.856 0.05 1 64 . 6 LYS HA H 3.856 0.05 1 65 . 6 LYS HB2 H 1.873 0.05 1 66 . 6 LYS HB3 H 1.873 0.05 1 67 . 6 LYS HG2 H 1.46 0.05 1 68 . 6 LYS HG3 H 1.46 0.05 1 69 . 6 LYS HD2 H 1.702 0.05 1 70 . 6 LYS HD3 H 1.702 0.05 1 71 . 6 LYS HE2 H 2.991 0.05 1 72 . 6 LYS HE3 H 2.991 0.05 1 73 . 6 LYS C C 178.97 0.2 1 74 . 6 LYS CA C 59.279 0.2 1 75 . 6 LYS CB C 32.250 0.2 1 76 . 6 LYS CG C 25.287 0.2 1 77 . 6 LYS CD C 29.005 0.2 1 78 . 6 LYS CE C 42.267 0.2 1 79 . 6 LYS N N 119.44 0.2 1 80 . 7 GLN H H 8.518 0.05 1 81 . 7 GLN HA H 4.166 0.05 1 82 . 7 GLN HB2 H 2.667 0.05 2 83 . 7 GLN HB3 H 2.479 0.05 2 84 . 7 GLN HG2 H 2.428 0.05 2 85 . 7 GLN HG3 H 1.82 0.05 2 86 . 7 GLN HE21 H 7.462 0.05 2 87 . 7 GLN HE22 H 6.848 0.05 2 88 . 7 GLN C C 178.96 0.2 1 89 . 7 GLN CA C 58.471 0.2 1 90 . 7 GLN CB C 29.648 0.2 1 91 . 7 GLN CG C 34.524 0.2 1 92 . 7 GLN CD C 180.04 0.2 1 93 . 7 GLN N N 118.60 0.2 1 94 . 7 GLN NE2 N 109.98 0.2 1 95 . 8 LEU H H 8.788 0.05 1 96 . 8 LEU HA H 4.002 0.05 1 97 . 8 LEU HB2 H 1.642 0.05 2 98 . 8 LEU HB3 H 1.438 0.05 2 99 . 8 LEU HG H 1.529 0.05 1 100 . 8 LEU HD1 H 0.805 0.05 2 101 . 8 LEU HD2 H 0.375 0.05 2 102 . 8 LEU C C 178.54 0.2 1 103 . 8 LEU CA C 57.954 0.2 1 104 . 8 LEU CB C 41.859 0.2 1 105 . 8 LEU CG C 26.34 0.2 1 106 . 8 LEU CD1 C 23.250 0.2 2 107 . 8 LEU CD2 C 26.039 0.2 2 108 . 8 LEU N N 120.48 0.2 1 109 . 9 ALA H H 8.242 0.05 1 110 . 9 ALA HA H 3.662 0.05 1 111 . 9 ALA HB H 1.388 0.05 1 112 . 9 ALA C C 179.68 0.2 1 113 . 9 ALA CA C 56.226 0.2 1 114 . 9 ALA CB C 17.353 0.2 1 115 . 9 ALA N N 121.49 0.2 1 116 . 10 ASP H H 8.005 0.05 1 117 . 10 ASP HA H 4.480 0.05 1 118 . 10 ASP HB2 H 2.880 0.05 1 119 . 10 ASP HB3 H 2.880 0.05 1 120 . 10 ASP C C 180.20 0.2 1 121 . 10 ASP CA C 56.962 0.2 1 122 . 10 ASP CB C 40.660 0.2 1 123 . 10 ASP N N 118.60 0.2 1 124 . 11 ILE H H 8.628 0.05 1 125 . 11 ILE HA H 3.612 0.05 1 126 . 11 ILE HB H 2.181 0.05 1 127 . 11 ILE HG12 H 2.081 0.05 2 128 . 11 ILE HG13 H 0.881 0.05 2 129 . 11 ILE HG2 H 0.486 0.05 1 130 . 11 ILE HD1 H 0.834 0.05 1 131 . 11 ILE C C 177.88 0.2 1 132 . 11 ILE CA C 64.745 0.2 1 133 . 11 ILE CB C 38.226 0.2 1 134 . 11 ILE CG1 C 31.32 0.2 1 135 . 11 ILE CG2 C 17.785 0.2 1 136 . 11 ILE CD1 C 14.67 0.2 1 137 . 11 ILE N N 123.10 0.2 1 138 . 12 PHE H H 7.980 0.05 1 139 . 12 PHE HA H 3.993 0.05 1 140 . 12 PHE HB2 H 3.163 0.05 2 141 . 12 PHE HB3 H 2.818 0.05 2 142 . 12 PHE HD1 H 7.255 0.05 1 143 . 12 PHE HD2 H 7.255 0.05 1 144 . 12 PHE HE1 H 6.478 0.05 1 145 . 12 PHE HE2 H 6.478 0.05 1 146 . 12 PHE HZ H 6.751 0.05 1 147 . 12 PHE C C 176.25 0.2 1 148 . 12 PHE CA C 60.417 0.2 1 149 . 12 PHE CB C 40.693 0.2 1 150 . 12 PHE CD1 C 131.32 0.2 1 151 . 12 PHE CD2 C 131.32 0.2 1 152 . 12 PHE CE1 C 130.98 0.2 1 153 . 12 PHE CE2 C 130.98 0.2 1 154 . 12 PHE CZ C 129.33 0.2 1 155 . 12 PHE N N 116.01 0.2 1 156 . 13 GLY H H 8.110 0.05 1 157 . 13 GLY HA2 H 3.983 0.05 2 158 . 13 GLY HA3 H 3.881 0.05 2 159 . 13 GLY C C 174.08 0.2 1 160 . 13 GLY CA C 46.852 0.2 1 161 . 13 GLY N N 111.38 0.2 1 162 . 14 ALA H H 8.252 0.05 1 163 . 14 ALA HA H 4.760 0.05 1 164 . 14 ALA HB H 1.078 0.05 1 165 . 14 ALA C C 175.54 0.2 1 166 . 14 ALA CA C 49.539 0.2 1 167 . 14 ALA CB C 22.555 0.2 1 168 . 14 ALA N N 121.86 0.2 1 169 . 15 SER H H 8.180 0.05 1 170 . 15 SER HA H 4.531 0.05 1 171 . 15 SER HB2 H 4.218 0.05 2 172 . 15 SER HB3 H 3.885 0.05 2 173 . 15 SER C C 175.58 0.2 1 174 . 15 SER CA C 56.401 0.2 1 175 . 15 SER CB C 65.165 0.2 1 176 . 15 SER N N 113.74 0.2 1 177 . 16 ILE H H 8.667 0.05 1 178 . 16 ILE HA H 3.538 0.05 1 179 . 16 ILE HB H 1.787 0.05 1 180 . 16 ILE HG12 H 1.515 0.05 2 181 . 16 ILE HG13 H 1.197 0.05 2 182 . 16 ILE HG2 H 0.837 0.05 1 183 . 16 ILE HD1 H 0.804 0.05 1 184 . 16 ILE C C 177.85 0.2 1 185 . 16 ILE CA C 64.721 0.2 1 186 . 16 ILE CB C 37.186 0.2 1 187 . 16 ILE CG1 C 28.195 0.2 1 188 . 16 ILE CG2 C 17.916 0.2 1 189 . 16 ILE CD1 C 12.859 0.2 1 190 . 16 ILE N N 120.43 0.2 1 191 . 17 ARG H H 7.937 0.05 1 192 . 17 ARG HA H 3.920 0.05 1 193 . 17 ARG HB2 H 1.755 0.05 2 194 . 17 ARG HB3 H 1.688 0.05 2 195 . 17 ARG HG2 H 1.565 0.05 1 196 . 17 ARG HG3 H 1.565 0.05 1 197 . 17 ARG HD2 H 3.127 0.05 1 198 . 17 ARG HD3 H 3.127 0.05 1 199 . 17 ARG C C 178.12 0.2 1 200 . 17 ARG CA C 58.661 0.2 1 201 . 17 ARG CB C 29.702 0.2 1 202 . 17 ARG CG C 27.002 0.2 1 203 . 17 ARG CD C 43.096 0.2 1 204 . 17 ARG N N 120.35 0.2 1 205 . 18 THR H H 7.571 0.05 1 206 . 18 THR HA H 3.511 0.05 1 207 . 18 THR HB H 3.901 0.05 1 208 . 18 THR HG2 H 0.147 0.05 1 209 . 18 THR C C 174.10 0.2 1 210 . 18 THR CA C 66.794 0.2 1 211 . 18 THR CB C 67.479 0.2 1 212 . 18 THR CG2 C 21.476 0.2 1 213 . 18 THR N N 118.80 0.2 1 214 . 19 ILE H H 6.869 0.05 1 215 . 19 ILE HA H 3.016 0.05 1 216 . 19 ILE HB H 1.949 0.05 1 217 . 19 ILE HG12 H 1.38 0.05 2 218 . 19 ILE HG13 H 0.916 0.05 2 219 . 19 ILE HG2 H 0.562 0.05 1 220 . 19 ILE HD1 H -0.03 0.05 1 221 . 19 ILE C C 177.55 0.2 1 222 . 19 ILE CA C 61.849 0.2 1 223 . 19 ILE CB C 34.877 0.2 1 224 . 19 ILE CG1 C 27.715 0.2 1 225 . 19 ILE CG2 C 19.342 0.2 1 226 . 19 ILE CD1 C 9.277 0.2 1 227 . 19 ILE N N 118.33 0.2 1 228 . 20 GLN H H 7.866 0.05 1 229 . 20 GLN HA H 3.865 0.05 1 230 . 20 GLN HB2 H 2.069 0.05 1 231 . 20 GLN HB3 H 2.069 0.05 1 232 . 20 GLN HG2 H 2.353 0.05 1 233 . 20 GLN HG3 H 2.353 0.05 1 234 . 20 GLN HE21 H 7.714 0.05 2 235 . 20 GLN HE22 H 6.762 0.05 2 236 . 20 GLN C C 178.20 0.2 1 237 . 20 GLN CA C 58.784 0.2 1 238 . 20 GLN CB C 27.891 0.2 1 239 . 20 GLN CG C 33.743 0.2 1 240 . 20 GLN CD C 179.75 0.2 1 241 . 20 GLN N N 118.46 0.2 1 242 . 20 GLN NE2 N 111.41 0.2 1 243 . 21 ASN H H 7.972 0.05 1 244 . 21 ASN HA H 4.448 0.05 1 245 . 21 ASN HB2 H 3.046 0.05 2 246 . 21 ASN HB3 H 2.895 0.05 2 247 . 21 ASN HD21 H 7.583 0.05 2 248 . 21 ASN HD22 H 6.820 0.05 2 249 . 21 ASN C C 178.20 0.2 1 250 . 21 ASN CA C 56.077 0.2 1 251 . 21 ASN CB C 37.736 0.2 1 252 . 21 ASN CG C 176.05 0.2 1 253 . 21 ASN N N 119.66 0.2 1 254 . 22 TRP H H 8.639 0.05 1 255 . 22 TRP HA H 4.637 0.05 1 256 . 22 TRP HB2 H 3.418 0.05 2 257 . 22 TRP HB3 H 3.276 0.05 2 258 . 22 TRP HD1 H 7.016 0.05 1 259 . 22 TRP HE1 H 9.884 0.05 1 260 . 22 TRP HE3 H 7.199 0.05 1 261 . 22 TRP HZ2 H 7.305 0.05 1 262 . 22 TRP HZ3 H 5.172 0.05 1 263 . 22 TRP HH2 H 6.566 0.05 1 264 . 22 TRP C C 179.53 0.2 1 265 . 22 TRP CA C 58.245 0.2 1 266 . 22 TRP CB C 29.738 0.2 1 267 . 22 TRP CD1 C 122.60 0.2 1 268 . 22 TRP CE3 C 124.67 0.2 1 269 . 22 TRP CZ2 C 113.55 0.2 1 270 . 22 TRP CZ3 C 120.71 0.2 1 271 . 22 TRP CH2 C 124.89 0.2 1 272 . 22 TRP N N 122.33 0.2 1 273 . 22 TRP NE1 N 126.17 0.2 1 274 . 23 GLN H H 8.604 0.05 1 275 . 23 GLN HA H 3.902 0.05 1 276 . 23 GLN HB3 H 2.261 0.05 2 277 . 23 GLN HB2 H 2.20 0.05 2 278 . 23 GLN HG2 H 2.374 0.05 1 279 . 23 GLN HG3 H 2.374 0.05 1 280 . 23 GLN HE21 H 7.73 0.05 2 281 . 23 GLN HE22 H 6.68 0.05 2 282 . 23 GLN C C 180.01 0.2 1 283 . 23 GLN CA C 60.263 0.2 1 284 . 23 GLN CB C 28.496 0.2 1 285 . 23 GLN CG C 33.728 0.2 1 286 . 23 GLN CD C 178.86 0.2 1 287 . 23 GLN N N 121.73 0.2 1 288 . 23 GLN NE2 N 111.25 0.2 1 289 . 24 GLU H H 8.035 0.05 1 290 . 24 GLU HA H 4.188 0.05 1 291 . 24 GLU HB2 H 2.370 0.05 2 292 . 24 GLU HB3 H 2.278 0.05 2 293 . 24 GLU HG2 H 2.578 0.05 2 294 . 24 GLU HG3 H 2.398 0.05 2 295 . 24 GLU C C 177.69 0.2 1 296 . 24 GLU CA C 58.723 0.2 1 297 . 24 GLU CB C 29.075 0.2 1 298 . 24 GLU CG C 36.540 0.2 1 299 . 24 GLU N N 120.55 0.2 1 300 . 25 GLN H H 7.784 0.05 1 301 . 25 GLN HA H 4.512 0.05 1 302 . 25 GLN HB2 H 2.469 0.05 2 303 . 25 GLN HB3 H 2.427 0.05 2 304 . 25 GLN HG2 H 2.753 0.05 2 305 . 25 GLN HG3 H 2.587 0.05 2 306 . 25 GLN HE21 H 7.385 0.05 2 307 . 25 GLN HE22 H 6.949 0.05 2 308 . 25 GLN C C 176.14 0.2 1 309 . 25 GLN CA C 55.799 0.2 1 310 . 25 GLN CB C 29.391 0.2 1 311 . 25 GLN CG C 34.180 0.2 1 312 . 25 GLN CD C 180.43 0.2 1 313 . 25 GLN N N 117.18 0.2 1 314 . 25 GLN NE2 N 110.02 0.2 1 315 . 26 GLY H H 7.558 0.05 1 316 . 26 GLY HA2 H 4.527 0.05 2 317 . 26 GLY HA3 H 3.651 0.05 2 318 . 26 GLY C C 173.36 0.2 1 319 . 26 GLY CA C 45.173 0.2 1 320 . 26 GLY N N 106.23 0.2 1 321 . 27 MET H H 7.287 0.05 1 322 . 27 MET HA H 4.23 0.05 1 323 . 27 MET HB2 H 2.37 0.05 2 324 . 27 MET HB3 H 2.26 0.05 2 325 . 27 MET HG2 H 2.28 0.05 2 326 . 27 MET HG3 H 2.25 0.05 2 327 . 27 MET HE H 1.537 0.05 1 328 . 27 MET CA C 53.575 0.2 1 329 . 27 MET CB C 33.603 0.2 1 330 . 27 MET CE C 17.482 0.2 1 331 . 27 MET N N 124.87 0.2 1 332 . 28 PRO HA H 4.228 0.05 1 333 . 28 PRO HB2 H 2.17 0.05 2 334 . 28 PRO HB3 H 1.81 0.05 2 335 . 28 PRO HG2 H 1.96 0.05 2 336 . 28 PRO HG3 H 1.95 0.05 2 337 . 28 PRO HD2 H 3.261 0.05 2 338 . 28 PRO HD3 H 2.859 0.05 2 339 . 28 PRO C C 176.16 0.2 1 340 . 28 PRO CA C 63.377 0.2 1 341 . 28 PRO CB C 32.213 0.2 1 342 . 28 PRO CG C 27.37 0.2 1 343 . 28 PRO CD C 51.167 0.2 1 344 . 29 VAL H H 7.891 0.05 1 345 . 29 VAL HA H 4.234 0.05 1 346 . 29 VAL HB H 1.765 0.05 1 347 . 29 VAL HG1 H 0.766 0.05 2 348 . 29 VAL HG2 H 0.686 0.05 2 349 . 29 VAL C C 175.73 0.2 1 350 . 29 VAL CA C 60.409 0.2 1 351 . 29 VAL CB C 34.830 0.2 1 352 . 29 VAL CG1 C 20.651 0.2 2 353 . 29 VAL CG2 C 21.463 0.2 2 354 . 29 VAL N N 118.31 0.2 1 355 . 30 LEU H H 8.287 0.05 1 356 . 30 LEU HA H 4.381 0.05 1 357 . 30 LEU HB2 H 1.408 0.05 2 358 . 30 LEU HB3 H 1.342 0.05 2 359 . 30 LEU HG H 1.420 0.05 1 360 . 30 LEU HD1 H 0.854 0.05 2 361 . 30 LEU HD2 H 0.838 0.05 2 362 . 30 LEU C C 176.84 0.2 1 363 . 30 LEU CA C 55.833 0.2 1 364 . 30 LEU CB C 42.701 0.2 1 365 . 30 LEU CG C 26.980 0.2 1 366 . 30 LEU CD1 C 24.400 0.2 2 367 . 30 LEU CD2 C 24.912 0.2 2 368 . 30 LEU N N 127.13 0.2 1 369 . 31 ARG H H 7.994 0.05 1 370 . 31 ARG HA H 4.386 0.05 1 371 . 31 ARG HB2 H 1.847 0.05 2 372 . 31 ARG HB3 H 1.673 0.05 2 373 . 31 ARG HG2 H 1.537 0.05 1 374 . 31 ARG HG3 H 1.537 0.05 1 375 . 31 ARG HD2 H 3.153 0.05 1 376 . 31 ARG HD3 H 3.153 0.05 1 377 . 31 ARG C C 175.48 0.2 1 378 . 31 ARG CA C 55.693 0.2 1 379 . 31 ARG CB C 31.590 0.2 1 380 . 31 ARG CG C 27.521 0.2 1 381 . 31 ARG CD C 43.314 0.2 1 382 . 31 ARG N N 119.21 0.2 1 383 . 32 GLY H H 8.420 0.05 1 384 . 32 GLY HA2 H 3.947 0.05 1 385 . 32 GLY HA3 H 3.947 0.05 1 386 . 32 GLY C C 174.33 0.2 1 387 . 32 GLY CA C 45.078 0.2 1 388 . 32 GLY N N 109.60 0.2 1 389 . 33 GLY H H 8.174 0.05 1 390 . 33 GLY HA2 H 3.913 0.05 1 391 . 33 GLY HA3 H 3.913 0.05 1 392 . 33 GLY C C 174.56 0.2 1 393 . 33 GLY CA C 45.138 0.2 1 394 . 33 GLY N N 107.99 0.2 1 395 . 34 GLY H H 8.300 0.05 1 396 . 34 GLY HA2 H 3.974 0.05 1 397 . 34 GLY HA3 H 3.974 0.05 1 398 . 34 GLY C C 174.23 0.2 1 399 . 34 GLY CA C 44.976 0.2 1 400 . 34 GLY N N 109.04 0.2 1 401 . 35 LYS H H 8.463 0.05 1 402 . 35 LYS HA H 4.253 0.05 1 403 . 35 LYS HB2 H 1.855 0.05 2 404 . 35 LYS HB3 H 1.74 0.05 2 405 . 35 LYS HG2 H 1.418 0.05 2 406 . 35 LYS HG3 H 1.378 0.05 2 407 . 35 LYS HD2 H 1.653 0.05 1 408 . 35 LYS HD3 H 1.653 0.05 1 409 . 35 LYS HE2 H 2.963 0.05 1 410 . 35 LYS HE3 H 2.963 0.05 1 411 . 35 LYS C C 177.35 0.2 1 412 . 35 LYS CA C 56.648 0.2 1 413 . 35 LYS CB C 32.354 0.2 1 414 . 35 LYS CG C 24.805 0.2 1 415 . 35 LYS CD C 29.206 0.2 1 416 . 35 LYS CE C 42.139 0.2 1 417 . 35 LYS N N 121.17 0.2 1 418 . 36 GLY H H 8.553 0.05 1 419 . 36 GLY HA2 H 4.021 0.05 2 420 . 36 GLY HA3 H 3.833 0.05 2 421 . 36 GLY C C 174.16 0.2 1 422 . 36 GLY CA C 45.584 0.2 1 423 . 36 GLY N N 110.43 0.2 1 424 . 37 ASN H H 8.145 0.05 1 425 . 37 ASN HA H 4.748 0.05 1 426 . 37 ASN HB2 H 2.831 0.05 2 427 . 37 ASN HB3 H 2.721 0.05 2 428 . 37 ASN HD21 H 7.475 0.05 2 429 . 37 ASN HD22 H 6.865 0.05 2 430 . 37 ASN C C 174.84 0.2 1 431 . 37 ASN CA C 53.024 0.2 1 432 . 37 ASN CB C 39.206 0.2 1 433 . 37 ASN CG C 177.10 0.2 1 434 . 37 ASN N N 118.15 0.2 1 435 . 37 ASN ND2 N 112.12 0.2 1 436 . 38 GLU H H 8.242 0.05 1 437 . 38 GLU HA H 4.356 0.05 1 438 . 38 GLU HB2 H 2.058 0.05 2 439 . 38 GLU HB3 H 2.011 0.05 2 440 . 38 GLU HG2 H 2.271 0.05 1 441 . 38 GLU HG3 H 2.271 0.05 1 442 . 38 GLU C C 175.56 0.2 1 443 . 38 GLU CA C 56.160 0.2 1 444 . 38 GLU CB C 30.595 0.2 1 445 . 38 GLU CG C 36.070 0.2 1 446 . 38 GLU N N 121.05 0.2 1 447 . 39 VAL H H 7.898 0.05 1 448 . 39 VAL HA H 3.956 0.05 1 449 . 39 VAL HB H 1.825 0.05 1 450 . 39 VAL HG1 H 0.823 0.05 2 451 . 39 VAL HG2 H 0.619 0.05 2 452 . 39 VAL C C 174.27 0.2 1 453 . 39 VAL CA C 62.703 0.2 1 454 . 39 VAL CB C 32.482 0.2 1 455 . 39 VAL CG1 C 21.580 0.2 1 456 . 39 VAL CG2 C 21.580 0.2 1 457 . 39 VAL N N 123.03 0.2 1 458 . 40 LEU H H 8.015 0.05 1 459 . 40 LEU HA H 4.912 0.05 1 460 . 40 LEU HB2 H 1.451 0.05 2 461 . 40 LEU HB3 H 1.224 0.05 2 462 . 40 LEU HG H 1.501 0.05 1 463 . 40 LEU HD1 H 0.766 0.05 1 464 . 40 LEU HD2 H 0.766 0.05 1 465 . 40 LEU C C 174.28 0.2 1 466 . 40 LEU CA C 52.531 0.2 1 467 . 40 LEU CB C 46.587 0.2 1 468 . 40 LEU CG C 27.1 0.2 1 469 . 40 LEU CD1 C 25.580 0.2 2 470 . 40 LEU CD2 C 23.347 0.2 2 471 . 40 LEU N N 125.05 0.2 1 472 . 41 TYR H H 9.124 0.05 1 473 . 41 TYR HA H 4.680 0.05 1 474 . 41 TYR HB2 H 2.796 0.05 2 475 . 41 TYR HB3 H 2.479 0.05 2 476 . 41 TYR HD1 H 7.116 0.05 1 477 . 41 TYR HD2 H 7.116 0.05 1 478 . 41 TYR HE1 H 6.275 0.05 1 479 . 41 TYR HE2 H 6.275 0.05 1 480 . 41 TYR C C 173.72 0.2 1 481 . 41 TYR CA C 55.929 0.2 1 482 . 41 TYR CB C 41.783 0.2 1 483 . 41 TYR CD1 C 133.97 0.2 1 484 . 41 TYR CD2 C 133.97 0.2 1 485 . 41 TYR CE1 C 117.20 0.2 1 486 . 41 TYR CE2 C 117.20 0.2 1 487 . 41 TYR N N 116.91 0.2 1 488 . 42 ASP H H 9.779 0.05 1 489 . 42 ASP HA H 4.967 0.05 1 490 . 42 ASP HB2 H 2.962 0.05 2 491 . 42 ASP HB3 H 2.590 0.05 2 492 . 42 ASP C C 177.42 0.2 1 493 . 42 ASP CA C 51.941 0.2 1 494 . 42 ASP CB C 41.921 0.2 1 495 . 42 ASP N N 122.32 0.2 1 496 . 43 SER H H 9.265 0.05 1 497 . 43 SER HA H 3.652 0.05 1 498 . 43 SER HB2 H 3.848 0.05 1 499 . 43 SER HB3 H 3.848 0.05 1 500 . 43 SER C C 173.98 0.2 1 501 . 43 SER CA C 63.249 0.2 1 502 . 43 SER CB C 61.471 0.2 1 503 . 43 SER N N 120.80 0.2 1 504 . 44 ALA H H 7.729 0.05 1 505 . 44 ALA HA H 3.987 0.05 1 506 . 44 ALA HB H 1.386 0.05 1 507 . 44 ALA C C 180.17 0.2 1 508 . 44 ALA CA C 55.416 0.2 1 509 . 44 ALA CB C 18.104 0.2 1 510 . 44 ALA N N 124.87 0.2 1 511 . 45 ALA H H 7.353 0.05 1 512 . 45 ALA HA H 4.239 0.05 1 513 . 45 ALA HB H 1.6 0.05 1 514 . 45 ALA C C 181.51 0.2 1 515 . 45 ALA CA C 54.356 0.2 1 516 . 45 ALA CB C 18.296 0.2 1 517 . 45 ALA N N 122.00 0.2 1 518 . 46 VAL H H 8.509 0.05 1 519 . 46 VAL HA H 3.717 0.05 1 520 . 46 VAL HB H 2.253 0.05 1 521 . 46 VAL HG1 H 1.164 0.05 2 522 . 46 VAL HG2 H 1.131 0.05 2 523 . 46 VAL C C 177.66 0.2 1 524 . 46 VAL CA C 67.584 0.2 1 525 . 46 VAL CB C 31.628 0.2 1 526 . 46 VAL CG1 C 22.441 0.2 2 527 . 46 VAL CG2 C 23.256 0.2 2 528 . 46 VAL N N 119.83 0.2 1 529 . 47 ILE H H 8.359 0.05 1 530 . 47 ILE HA H 3.752 0.05 1 531 . 47 ILE HB H 1.643 0.05 1 532 . 47 ILE HG12 H 1.741 0.05 2 533 . 47 ILE HG13 H 0.336 0.05 2 534 . 47 ILE HG2 H 0.657 0.05 1 535 . 47 ILE HD1 H -0.32 0.05 1 536 . 47 ILE C C 176.96 0.2 1 537 . 47 ILE CA C 67.185 0.2 1 538 . 47 ILE CB C 38.164 0.2 1 539 . 47 ILE CG1 C 31.76 0.2 1 540 . 47 ILE CG2 C 18.299 0.2 1 541 . 47 ILE CD1 C 13.364 0.2 1 542 . 47 ILE N N 121.79 0.2 1 543 . 48 LYS H H 7.589 0.05 1 544 . 48 LYS HA H 4.199 0.05 1 545 . 48 LYS HB2 H 2.046 0.05 2 546 . 48 LYS HB3 H 1.992 0.05 2 547 . 48 LYS HG2 H 1.662 0.05 2 548 . 48 LYS HG3 H 1.503 0.05 2 549 . 48 LYS HD2 H 1.798 0.05 1 550 . 48 LYS HD3 H 1.798 0.05 1 551 . 48 LYS HE2 H 3.080 0.05 1 552 . 48 LYS HE3 H 3.080 0.05 1 553 . 48 LYS C C 178.09 0.2 1 554 . 48 LYS CA C 60.212 0.2 1 555 . 48 LYS CB C 32.631 0.2 1 556 . 48 LYS CG C 25.385 0.2 1 557 . 48 LYS CD C 29.646 0.2 1 558 . 48 LYS CE C 42.404 0.2 1 559 . 48 LYS N N 119.15 0.2 1 560 . 49 TRP H H 7.925 0.05 1 561 . 49 TRP HA H 4.12 0.05 1 562 . 49 TRP HB2 H 3.64 0.05 2 563 . 49 TRP HB3 H 3.21 0.05 2 564 . 49 TRP HD1 H 7.276 0.05 1 565 . 49 TRP HE1 H 10.128 0.05 1 566 . 49 TRP HE3 H 7.381 0.05 1 567 . 49 TRP HZ2 H 7.075 0.05 1 568 . 49 TRP HZ3 H 5.970 0.05 1 569 . 49 TRP HH2 H 6.548 0.05 1 570 . 49 TRP C C 177.69 0.2 1 571 . 49 TRP CA C 61.275 0.2 1 572 . 49 TRP CB C 28.640 0.2 1 573 . 49 TRP CD1 C 127.83 0.2 1 574 . 49 TRP CE3 C 119.75 0.2 1 575 . 49 TRP CZ2 C 114.23 0.2 1 576 . 49 TRP CZ3 C 121.35 0.2 1 577 . 49 TRP CH2 C 124.36 0.2 1 578 . 49 TRP N N 119.53 0.2 1 579 . 49 TRP NE1 N 130.81 0.2 1 580 . 50 TYR H H 9.193 0.05 1 581 . 50 TYR HA H 3.080 0.05 1 582 . 50 TYR HB2 H 3.35 0.05 2 583 . 50 TYR HB3 H 2.87 0.05 2 584 . 50 TYR HD1 H 6.360 0.05 1 585 . 50 TYR HD2 H 6.360 0.05 1 586 . 50 TYR HE1 H 6.695 0.05 1 587 . 50 TYR HE2 H 6.695 0.05 1 588 . 50 TYR C C 177.23 0.2 1 589 . 50 TYR CA C 61.068 0.2 1 590 . 50 TYR CB C 39.040 0.2 1 591 . 50 TYR CD1 C 132.81 0.2 1 592 . 50 TYR CD2 C 132.81 0.2 1 593 . 50 TYR CE1 C 118.86 0.2 1 594 . 50 TYR CE2 C 118.86 0.2 1 595 . 50 TYR N N 120.97 0.2 1 596 . 51 ALA H H 8.614 0.05 1 597 . 51 ALA HA H 3.885 0.05 1 598 . 51 ALA HB H 1.662 0.05 1 599 . 51 ALA C C 178.27 0.2 1 600 . 51 ALA CA C 54.120 0.2 1 601 . 51 ALA CB C 18.622 0.2 1 602 . 51 ALA N N 119.99 0.2 1 603 . 52 GLU H H 7.438 0.05 1 604 . 52 GLU HA H 4.112 0.05 1 605 . 52 GLU HB2 H 2.192 0.05 2 606 . 52 GLU HB3 H 1.955 0.05 2 607 . 52 GLU HG2 H 2.457 0.05 1 608 . 52 GLU HG3 H 2.457 0.05 1 609 . 52 GLU C C 176.79 0.2 1 610 . 52 GLU CA C 56.674 0.2 1 611 . 52 GLU CB C 29.808 0.2 1 612 . 52 GLU CG C 36.412 0.2 1 613 . 52 GLU N N 116.19 0.2 1 614 . 53 ARG H H 7.148 0.05 1 615 . 53 ARG HA H 3.935 0.05 1 616 . 53 ARG HB2 H 1.955 0.05 2 617 . 53 ARG HB3 H 1.067 0.05 2 618 . 53 ARG HG2 H 0.955 0.05 2 619 . 53 ARG HG3 H 2.192 0.05 2 620 . 53 ARG HD2 H 2.022 0.05 2 621 . 53 ARG HD3 H 1.975 0.05 2 622 . 53 ARG HE H 6.65 0.05 1 623 . 53 ARG C C 175.83 0.2 1 624 . 53 ARG CA C 55.922 0.2 1 625 . 53 ARG CB C 30.050 0.2 1 626 . 53 ARG CG C 25.573 0.2 1 627 . 53 ARG CD C 42.692 0.2 1 628 . 53 ARG N N 119.54 0.2 1 629 . 53 ARG NH2 N 84.56 0.2 1 630 . 54 ASP H H 8.000 0.05 1 631 . 54 ASP HA H 4.248 0.05 1 632 . 54 ASP HB2 H 2.569 0.05 2 633 . 54 ASP HB3 H 2.383 0.05 2 634 . 54 ASP C C 176.04 0.2 1 635 . 54 ASP CA C 54.631 0.2 1 636 . 54 ASP CB C 40.649 0.2 1 637 . 54 ASP N N 120.92 0.2 1 638 . 55 ALA H H 7.864 0.05 1 639 . 55 ALA HA H 4.084 0.05 1 640 . 55 ALA HB H 1.216 0.05 1 641 . 55 ALA C C 178.09 0.2 1 642 . 55 ALA CA C 53.146 0.2 1 643 . 55 ALA CB C 18.929 0.2 1 644 . 55 ALA N N 123.67 0.2 1 645 . 56 GLU H H 8.209 0.05 1 646 . 56 GLU HA H 4.231 0.05 1 647 . 56 GLU HB2 H 2.02 0.05 2 648 . 56 GLU HB3 H 1.991 0.05 2 649 . 56 GLU HG2 H 2.272 0.05 2 650 . 56 GLU HG3 H 2.232 0.05 2 651 . 56 GLU C C 177.33 0.2 1 652 . 56 GLU CA C 57.146 0.2 1 653 . 56 GLU CB C 30.049 0.2 1 654 . 56 GLU CG C 36.278 0.2 1 655 . 56 GLU N N 119.33 0.2 1 656 . 57 ILE H H 8.008 0.05 1 657 . 57 ILE HA H 4.053 0.05 1 658 . 57 ILE HB H 1.861 0.05 1 659 . 57 ILE HG12 H 1.498 0.05 2 660 . 57 ILE HG13 H 1.122 0.05 2 661 . 57 ILE HG2 H 0.895 0.05 1 662 . 57 ILE HD1 H 0.758 0.05 1 663 . 57 ILE C C 176.94 0.2 1 664 . 57 ILE CA C 62.160 0.2 1 665 . 57 ILE CB C 38.623 0.2 1 666 . 57 ILE CG1 C 27.999 0.2 1 667 . 57 ILE CG2 C 17.690 0.2 1 668 . 57 ILE CD1 C 13.296 0.2 1 669 . 57 ILE N N 121.54 0.2 1 670 . 58 GLU H H 8.259 0.05 1 671 . 58 GLU HA H 4.233 0.05 1 672 . 58 GLU HB2 H 2.044 0.05 2 673 . 58 GLU HB3 H 1.951 0.05 2 674 . 58 GLU HG2 H 2.262 0.05 1 675 . 58 GLU HG3 H 2.262 0.05 1 676 . 58 GLU C C 176.87 0.2 1 677 . 58 GLU CA C 57.253 0.2 1 678 . 58 GLU CB C 29.796 0.2 1 679 . 58 GLU CG C 36.141 0.2 1 680 . 58 GLU N N 123.43 0.2 1 681 . 59 ASN H H 8.323 0.05 1 682 . 59 ASN HA H 4.623 0.05 1 683 . 59 ASN HB2 H 2.822 0.05 1 684 . 59 ASN HB3 H 2.822 0.05 1 685 . 59 ASN HD21 H 7.641 0.05 2 686 . 59 ASN HD22 H 6.891 0.05 2 687 . 59 ASN C C 176.09 0.2 1 688 . 59 ASN CA C 54.154 0.2 1 689 . 59 ASN CB C 38.812 0.2 1 690 . 59 ASN CG C 176.50 0.2 1 691 . 59 ASN N N 119.59 0.2 1 692 . 59 ASN ND2 N 111.98 0.2 1 693 . 60 GLU H H 8.337 0.05 1 694 . 60 GLU HA H 4.163 0.05 1 695 . 60 GLU HB2 H 2.044 0.05 1 696 . 60 GLU HB3 H 2.044 0.05 1 697 . 60 GLU HG2 H 2.288 0.05 1 698 . 60 GLU HG3 H 2.288 0.05 1 699 . 60 GLU C C 176.09 0.2 1 700 . 60 GLU CA C 57.723 0.2 1 701 . 60 GLU CB C 29.774 0.2 1 702 . 60 GLU CG C 36.165 0.2 1 703 . 60 GLU N N 121.37 0.2 1 704 . 61 LYS H H 8.060 0.05 1 705 . 61 LYS HA H 4.176 0.05 1 706 . 61 LYS HB2 H 1.84 0.05 1 707 . 61 LYS HB3 H 1.84 0.05 1 708 . 61 LYS HG2 H 1.491 0.05 2 709 . 61 LYS HG3 H 1.394 0.05 2 710 . 61 LYS HD2 H 1.668 0.05 1 711 . 61 LYS HD3 H 1.668 0.05 1 712 . 61 LYS HE2 H 2.959 0.05 1 713 . 61 LYS HE3 H 2.959 0.05 1 714 . 61 LYS C C 177.19 0.2 1 715 . 61 LYS CA C 57.364 0.2 1 716 . 61 LYS CB C 32.615 0.2 1 717 . 61 LYS CG C 25.136 0.2 1 718 . 61 LYS CD C 29.378 0.2 1 719 . 61 LYS CE C 42.147 0.2 1 720 . 61 LYS N N 120.62 0.2 1 721 . 62 LEU H H 7.898 0.05 1 722 . 62 LEU HA H 4.271 0.05 1 723 . 62 LEU HB2 H 1.666 0.05 2 724 . 62 LEU HB3 H 1.584 0.05 2 725 . 62 LEU HG H 1.617 0.05 1 726 . 62 LEU HD1 H 0.891 0.05 2 727 . 62 LEU HD2 H 0.857 0.05 2 728 . 62 LEU C C 177.54 0.2 1 729 . 62 LEU CA C 55.555 0.2 1 730 . 62 LEU CB C 42.143 0.2 1 731 . 62 LEU CG C 27.060 0.2 1 732 . 62 LEU CD1 C 25.094 0.2 2 733 . 62 LEU CD2 C 23.496 0.2 2 734 . 62 LEU N N 120.86 0.2 1 735 . 63 ARG H H 8.042 0.05 1 736 . 63 ARG HA H 4.281 0.05 1 737 . 63 ARG HB2 H 1.822 0.05 1 738 . 63 ARG HB3 H 1.822 0.05 1 739 . 63 ARG HG2 H 1.625 0.05 2 740 . 63 ARG HG3 H 1.595 0.05 2 741 . 63 ARG HD2 H 3.173 0.05 1 742 . 63 ARG HD3 H 3.173 0.05 1 743 . 63 ARG C C 176.29 0.2 1 744 . 63 ARG CA C 56.419 0.2 1 745 . 63 ARG CB C 30.633 0.2 1 746 . 63 ARG CG C 27.301 0.2 1 747 . 63 ARG CD C 43.383 0.2 1 748 . 63 ARG N N 121.08 0.2 1 749 . 64 ARG H H 8.190 0.05 1 750 . 64 ARG HA H 4.332 0.05 1 751 . 64 ARG HB2 H 1.852 0.05 2 752 . 64 ARG HB3 H 1.769 0.05 2 753 . 64 ARG HG2 H 1.642 0.05 1 754 . 64 ARG HG3 H 1.642 0.05 1 755 . 64 ARG HD2 H 3.189 0.05 1 756 . 64 ARG HD3 H 3.189 0.05 1 757 . 64 ARG C C 176.25 0.2 1 758 . 64 ARG CA C 56.129 0.2 1 759 . 64 ARG CB C 30.969 0.2 1 760 . 64 ARG CG C 27.281 0.2 1 761 . 64 ARG CD C 43.396 0.2 1 762 . 64 ARG N N 121.85 0.2 1 763 . 65 GLU H H 8.399 0.05 1 764 . 65 GLU HA H 4.295 0.05 1 765 . 65 GLU HB2 H 2.057 0.05 2 766 . 65 GLU HB3 H 1.945 0.05 2 767 . 65 GLU HG2 H 2.290 0.05 1 768 . 65 GLU HG3 H 2.290 0.05 1 769 . 65 GLU C C 176.34 0.2 1 770 . 65 GLU CA C 56.723 0.2 1 771 . 65 GLU CB C 30.163 0.2 1 772 . 65 GLU CG C 36.332 0.2 1 773 . 65 GLU N N 121.93 0.2 1 774 . 66 VAL H H 8.020 0.05 1 775 . 66 VAL HA H 4.143 0.05 1 776 . 66 VAL HB H 2.078 0.05 1 777 . 66 VAL HG1 H 0.925 0.05 1 778 . 66 VAL HG2 H 0.925 0.05 1 779 . 66 VAL C C 175.77 0.2 1 780 . 66 VAL CA C 62.062 0.2 1 781 . 66 VAL CB C 33.034 0.2 1 782 . 66 VAL CG1 C 21.365 0.2 2 783 . 66 VAL CG2 C 20.571 0.2 2 784 . 66 VAL N N 119.76 0.2 1 785 . 67 GLU H H 8.376 0.05 1 786 . 67 GLU HA H 4.323 0.05 1 787 . 67 GLU HB2 H 1.913 0.05 2 788 . 67 GLU HB3 H 2.06 0.05 2 789 . 67 GLU HG2 H 2.254 0.05 1 790 . 67 GLU HG3 H 2.254 0.05 1 791 . 67 GLU C C 175.31 0.2 1 792 . 67 GLU CA C 56.381 0.2 1 793 . 67 GLU CB C 30.494 0.2 1 794 . 67 GLU CG C 36.389 0.2 1 795 . 67 GLU N N 125.04 0.2 1 796 . 68 GLU H H 7.960 0.05 1 797 . 68 GLU HA H 4.108 0.05 1 798 . 68 GLU HB2 H 2.013 0.05 2 799 . 68 GLU HB3 H 1.870 0.05 2 800 . 68 GLU HG2 H 2.188 0.05 1 801 . 68 GLU HG3 H 2.188 0.05 1 802 . 68 GLU CA C 57.974 0.2 1 803 . 68 GLU CB C 31.232 0.2 1 804 . 68 GLU CG C 36.725 0.2 1 805 . 68 GLU N N 127.53 0.2 1 stop_ save_