data_4269 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C Chemical Shift Assignments for the Catalytic Core of Resolvase ; _BMRB_accession_number 4269 _BMRB_flat_file_name bmr4269.str _Entry_type original _Submission_date 1998-11-18 _Accession_date 1998-11-18 _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 Pan Borlan . . 2 Mullen Greg P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 572 "13C chemical shifts" 411 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-10-14 original author . stop_ _Original_release_date 1999-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Pan, B., and Mullen, G. P., "1H, 15N and 13C Chemical Shift Assignments for the Catalytic Core of Resolvase," J. Biomol. NMR 13, 307-308 (1999). ; _Citation_title '1H, 15N and 13C Chemical Shift Assignments for the Catalytic Core of Resolvase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99229459 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pan Borlan . . 2 Mullen Greg P. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 13 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 307 _Page_last 308 _Year 1999 _Details . loop_ _Keyword resolvase recombination DNA, Protein NMR Structure stop_ save_ ################################## # Molecular system description # ################################## save_resolvase _Saveframe_category molecular_system _Mol_system_name 'gamma delta resolvase catalytic core' _Abbreviation_common resolvase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label resolvase $resolvase_catalytic_core stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function recombinase stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_resolvase_catalytic_core _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common resolvase _Name_variant 'gamma delta' _Abbreviation_common resolvase _Molecular_mass 11608 _Mol_thiol_state . _Details 'Tryptic fragment of I110R monomeric mutant' ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MRLFGYARVSTSQQSLDIQV RALKDAGVKANRIFTDKASG SSSDRKGLDLLRMKVEEGDV ILVKKLDRLGRDTADMIQLI KEFDAQGVSIRFIDDGISTD GEMGK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 LEU 4 PHE 5 GLY 6 TYR 7 ALA 8 ARG 9 VAL 10 SER 11 THR 12 SER 13 GLN 14 GLN 15 SER 16 LEU 17 ASP 18 ILE 19 GLN 20 VAL 21 ARG 22 ALA 23 LEU 24 LYS 25 ASP 26 ALA 27 GLY 28 VAL 29 LYS 30 ALA 31 ASN 32 ARG 33 ILE 34 PHE 35 THR 36 ASP 37 LYS 38 ALA 39 SER 40 GLY 41 SER 42 SER 43 SER 44 ASP 45 ARG 46 LYS 47 GLY 48 LEU 49 ASP 50 LEU 51 LEU 52 ARG 53 MET 54 LYS 55 VAL 56 GLU 57 GLU 58 GLY 59 ASP 60 VAL 61 ILE 62 LEU 63 VAL 64 LYS 65 LYS 66 LEU 67 ASP 68 ARG 69 LEU 70 GLY 71 ARG 72 ASP 73 THR 74 ALA 75 ASP 76 MET 77 ILE 78 GLN 79 LEU 80 ILE 81 LYS 82 GLU 83 PHE 84 ASP 85 ALA 86 GLN 87 GLY 88 VAL 89 SER 90 ILE 91 ARG 92 PHE 93 ILE 94 ASP 95 ASP 96 GLY 97 ILE 98 SER 99 THR 100 ASP 101 GLY 102 GLU 103 MET 104 GLY 105 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-29 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 1GDR "Model For A Dna Mediated Synaptic Complex Suggested By Crystal Packing Of Gamma Delta Resolvase Subunits" 100.00 140 100.00 100.00 6.25e-65 PDB 1GDT "Crystal Structure Of A Site-Specific Recombinase, Gamma- Delta Resolvase Complexed With A 34 Bp Cleavage Site" 100.00 183 100.00 100.00 7.55e-65 PDB 1GHT "Solution Structure Of The Catalytic Domain Of Gamma Delta Resolvase" 100.00 105 100.00 100.00 1.18e-64 PDB 1HX7 "Solution Structure Of The Catalytic Domain Of Gamma Delta Resolvase" 100.00 105 100.00 100.00 1.18e-64 PDB 2RSL "Refinement Of Gamma Delta Resolvase Reveals A Strikingly Flexible Molecule" 100.00 140 100.00 100.00 6.25e-65 DBJ BAA03915 "resolvase [Escherichia coli]" 100.00 183 100.00 100.00 7.55e-65 DBJ BAA97879 "tnpR [Escherichia coli K-12]" 100.00 183 100.00 100.00 7.55e-65 EMBL CAA42759 "resolvase [Escherichia coli]" 100.00 183 100.00 100.00 7.55e-65 EMBL CTC93933 "inversion of adjacent DNA%3B at locus of e14 element [Shigella sonnei]" 100.00 183 100.00 100.00 7.55e-65 EMBL CUH58641 "hypothetical protein KRX_4320 [Escherichia coli KRX]" 100.00 183 100.00 100.00 7.55e-65 GB AAZ05410 "TnpR [Cloning vector pCE70]" 100.00 183 98.10 98.10 5.66e-63 GB ABX47149 "gamma-delta resolvase [Cloning vector pVMG-TnpR]" 100.00 183 99.05 99.05 3.24e-64 GB ABX47153 "gamma-delta resolvase [Cloning vector pVMGCRT85]" 100.00 183 99.05 99.05 3.24e-64 GB ACB02468 "resolvase [Escherichia coli str. K-12 substr. DH10B]" 100.00 183 100.00 100.00 7.55e-65 GB ACT33552 "putative transposon resolvase [Escherichia coli Vir68]" 100.00 210 100.00 100.00 3.35e-64 PRF 0812253A "resolvase gamma delta" 100.00 183 100.00 100.00 7.55e-65 REF NP_061388 "tnpR [Escherichia coli K-12]" 100.00 183 100.00 100.00 7.55e-65 REF WP_001235704 "MULTISPECIES: transposase [Bacteria]" 100.00 183 100.00 100.00 7.55e-65 REF WP_001749204 "transposase [Salmonella enterica]" 100.00 183 99.05 99.05 5.47e-64 REF WP_005766999 "transposon gamma-delta resolvase [Escherichia coli]" 100.00 174 98.10 99.05 1.68e-62 REF WP_010129789 "resolvase, partial [Haemophilus sputorum]" 100.00 144 100.00 100.00 8.82e-65 SP P03012 "RecName: Full=Transposon gamma-delta resolvase; AltName: Full=Transposon Tn1000 resolvase" 100.00 183 100.00 100.00 7.55e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $resolvase_catalytic_core 'E. coli' 562 Eubacteria . Escherichia coli 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 $resolvase_catalytic_core 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $resolvase_catalytic_core 2.0 mM [U-15N] D2O 10 % . H2O 90 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $resolvase_catalytic_core 2.0 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name FELIX _Version 95 loop_ _Task 'Data Processing' stop_ _Details . save_ save_software_two _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'Spectral visualization and resonance assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model . _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model . _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO,_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO, _Sample_label . save_ save_CCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_HCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_1H-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO, _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 1 K 'ionic strength' 1.0 0.02 n/a 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 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_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name resolvase _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 CA C 56.4 . 1 2 . 1 MET HA H 4.13 . 1 3 . 1 MET CB C 33.3 . 1 4 . 1 MET HB2 H 2.30 . 2 5 . 1 MET HB3 H 2.48 . 2 6 . 1 MET CG C 31.5 . 1 7 . 1 MET HG2 H 2.74 . 2 8 . 1 MET HG3 H 2.91 . 2 9 . 1 MET HE H 2.17 . 1 10 . 2 ARG N N 126.1 . 1 11 . 2 ARG H H 8.84 . 1 12 . 2 ARG CA C 55.9 . 1 13 . 2 ARG HA H 4.76 . 1 14 . 2 ARG CB C 33.5 . 1 15 . 2 ARG HB2 H 1.78 . 2 16 . 2 ARG HB3 H 1.99 . 2 17 . 2 ARG CG C 25.6 . 1 18 . 2 ARG HG2 H 1.46 . 1 19 . 2 ARG HG3 H 1.46 . 1 20 . 2 ARG CD C 41.9 . 1 21 . 2 ARG HD2 H 2.83 . 1 22 . 2 ARG HD3 H 2.83 . 1 23 . 2 ARG C C 172.0 . 1 24 . 3 LEU N N 122.0 . 1 25 . 3 LEU H H 7.97 . 1 26 . 3 LEU CA C 54.0 . 1 27 . 3 LEU HA H 5.19 . 1 28 . 3 LEU CB C 44.6 . 1 29 . 3 LEU HB2 H 1.56 . 1 30 . 3 LEU HB3 H 1.56 . 1 31 . 3 LEU CG C 27.5 . 1 32 . 3 LEU HG H 1.66 . 1 33 . 3 LEU HD1 H 0.89 . 2 34 . 3 LEU HD2 H 0.97 . 2 35 . 3 LEU CD1 C 24.6 . 1 36 . 3 LEU CD2 C 24.6 . 1 37 . 3 LEU C C 173.9 . 1 38 . 4 PHE N N 123.7 . 1 39 . 4 PHE H H 9.48 . 1 40 . 4 PHE CA C 56.8 . 1 41 . 4 PHE HA H 5.14 . 1 42 . 4 PHE CB C 44.4 . 1 43 . 4 PHE HB2 H 2.92 . 1 44 . 4 PHE HB3 H 3.30 . 1 45 . 4 PHE HD1 H 7.51 . 1 46 . 4 PHE HD2 H 7.51 . 1 47 . 4 PHE HE1 H 7.36 . 1 48 . 4 PHE HE2 H 7.36 . 1 49 . 4 PHE C C 175.8 . 1 50 . 5 GLY N N 106.6 . 1 51 . 5 GLY H H 9.27 . 1 52 . 5 GLY CA C 45.5 . 1 53 . 5 GLY HA2 H 5.82 . 2 54 . 5 GLY HA3 H 3.53 . 2 55 . 5 GLY C C 174.9 . 1 56 . 6 TYR N N 123.9 . 1 57 . 6 TYR H H 8.64 . 1 58 . 6 TYR CA C 55.9 . 1 59 . 6 TYR HA H 5.99 . 1 60 . 6 TYR CB C 42.1 . 1 61 . 6 TYR HB2 H 2.61 . 2 62 . 6 TYR HB3 H 2.77 . 2 63 . 6 TYR HD1 H 6.90 . 1 64 . 6 TYR HD2 H 6.90 . 1 65 . 6 TYR HE1 H 6.71 . 1 66 . 6 TYR HE2 H 6.71 . 1 67 . 6 TYR C C 170.9 . 1 68 . 7 ALA N N 128.6 . 1 69 . 7 ALA H H 8.00 . 1 70 . 7 ALA CA C 50.7 . 1 71 . 7 ALA HA H 4.54 . 1 72 . 7 ALA HB H 1.15 . 1 73 . 7 ALA CB C 23.3 . 1 74 . 7 ALA C C 173.0 . 1 75 . 8 ARG N N 119.5 . 1 76 . 8 ARG H H 7.98 . 1 77 . 8 ARG CA C 54.5 . 1 78 . 8 ARG HA H 5.28 . 1 79 . 8 ARG CB C 33.3 . 1 80 . 8 ARG HB2 H 1.75 . 2 81 . 8 ARG HB3 H 1.83 . 2 82 . 8 ARG CG C 27.3 . 1 83 . 8 ARG HG2 H 1.60 . 1 84 . 8 ARG HG3 H 1.60 . 1 85 . 8 ARG CD C 44.0 . 1 86 . 8 ARG HD2 H 3.35 . 1 87 . 8 ARG HD3 H 3.35 . 1 88 . 8 ARG NE N 84.9 . 1 89 . 8 ARG HE H 7.55 . 1 90 . 8 ARG C C 179.3 . 1 91 . 9 VAL N N 119.6 . 1 92 . 9 VAL H H 8.48 . 1 93 . 9 VAL CA C 60.9 . 1 94 . 9 VAL HA H 4.62 . 1 95 . 9 VAL CB C 34.7 . 1 96 . 9 VAL HB H 2.37 . 1 97 . 9 VAL HG1 H 1.01 . 2 98 . 9 VAL HG2 H 1.04 . 2 99 . 9 VAL CG1 C 20.5 . 1 100 . 9 VAL CG2 C 22.2 . 1 101 . 9 VAL C C 175.9 . 1 102 . 10 SER N N 118.4 . 1 103 . 10 SER H H 8.82 . 1 104 . 10 SER CA C 58.5 . 1 105 . 10 SER HA H 4.86 . 1 106 . 10 SER CB C 64.4 . 1 107 . 10 SER HB2 H 4.06 . 2 108 . 10 SER HB3 H 4.19 . 2 109 . 10 SER C C 175.5 . 1 110 . 11 THR N N 111.8 . 1 111 . 11 THR H H 8.18 . 1 112 . 11 THR CA C 62.1 . 1 113 . 11 THR HA H 4.61 . 1 114 . 11 THR CB C 70.3 . 1 115 . 11 THR HB H 4.56 . 1 116 . 11 THR HG2 H 1.39 . 1 117 . 11 THR CG2 C 22.5 . 1 118 . 11 THR C C 174.8 . 1 119 . 12 SER N N 115.9 . 1 120 . 12 SER H H 8.38 . 1 121 . 12 SER CA C 58.6 . 1 122 . 12 SER HA H 4.65 . 1 123 . 12 SER CB C 64.1 . 1 124 . 12 SER HB2 H 4.05 . 2 125 . 12 SER HB3 H 4.20 . 2 126 . 12 SER C C 174.8 . 1 127 . 13 GLN N N 123.7 . 1 128 . 13 GLN H H 8.58 . 1 129 . 13 GLN CA C 57.6 . 1 130 . 13 GLN HA H 4.29 . 1 131 . 13 GLN CB C 29.1 . 1 132 . 13 GLN HB2 H 2.22 . 1 133 . 13 GLN HB3 H 2.22 . 1 134 . 13 GLN CG C 34.2 . 1 135 . 13 GLN HG2 H 2.58 . 1 136 . 13 GLN HG3 H 2.58 . 1 137 . 13 GLN NE2 N 113.4 . 1 138 . 13 GLN HE21 H 7.49 . 2 139 . 13 GLN HE22 H 7.29 . 2 140 . 13 GLN C C 175.2 . 1 141 . 14 GLN N N 119.0 . 1 142 . 14 GLN H H 8.17 . 1 143 . 14 GLN CA C 57.3 . 1 144 . 14 GLN HA H 4.46 . 1 145 . 14 GLN CB C 29.6 . 1 146 . 14 GLN HB2 H 2.21 . 1 147 . 14 GLN HB3 H 2.21 . 1 148 . 14 GLN CG C 34.7 . 1 149 . 14 GLN HG2 H 2.57 . 1 150 . 14 GLN HG3 H 2.57 . 1 151 . 14 GLN NE2 N 113.8 . 1 152 . 14 GLN HE21 H 7.80 . 2 153 . 14 GLN HE22 H 6.91 . 2 154 . 14 GLN C C 176.9 . 1 155 . 15 SER N N 114.6 . 1 156 . 15 SER H H 8.13 . 1 157 . 15 SER CA C 59.2 . 1 158 . 15 SER HA H 4.55 . 1 159 . 15 SER CB C 64.1 . 1 160 . 15 SER HB2 H 4.18 . 2 161 . 15 SER HB3 H 4.05 . 2 162 . 15 SER C C 176.6 . 1 163 . 16 LEU N N 125.6 . 1 164 . 16 LEU H H 8.38 . 1 165 . 16 LEU CA C 58.2 . 1 166 . 16 LEU HA H 4.12 . 1 167 . 16 LEU CB C 42.2 . 1 168 . 16 LEU HB2 H 1.78 . 2 169 . 16 LEU HB3 H 1.90 . 2 170 . 16 LEU CG C 27.0 . 1 171 . 16 LEU HG H 1.74 . 1 172 . 16 LEU HD1 H 0.94 . 2 173 . 16 LEU HD2 H 0.96 . 2 174 . 16 LEU CD1 C 24.9 . 1 175 . 16 LEU CD2 C 26.2 . 1 176 . 16 LEU C C 176.5 . 1 177 . 17 ASP N N 118.6 . 1 178 . 17 ASP H H 8.38 . 1 179 . 17 ASP CA C 57.4 . 1 180 . 17 ASP HA H 4.38 . 1 181 . 17 ASP CB C 40.9 . 1 182 . 17 ASP HB2 H 2.83 . 2 183 . 17 ASP HB3 H 2.75 . 2 184 . 17 ASP C C 178.0 . 1 185 . 18 ILE N N 119.3 . 1 186 . 18 ILE H H 7.96 . 1 187 . 18 ILE CA C 64.8 . 1 188 . 18 ILE HA H 3.88 . 1 189 . 18 ILE CB C 38.3 . 1 190 . 18 ILE HB H 2.12 . 1 191 . 18 ILE HG2 H 1.10 . 1 192 . 18 ILE CG2 C 17.8 . 1 193 . 18 ILE CG1 C 29.4 . 1 194 . 18 ILE HG12 H 1.36 . 2 195 . 18 ILE HG13 H 1.83 . 2 196 . 18 ILE HD1 H 1.04 . 1 197 . 18 ILE CD1 C 13.6 . 1 198 . 18 ILE C C 178.9 . 1 199 . 19 GLN N N 119.6 . 1 200 . 19 GLN H H 7.79 . 1 201 . 19 GLN CA C 59.9 . 1 202 . 19 GLN HA H 4.06 . 1 203 . 19 GLN CB C 30.9 . 1 204 . 19 GLN HB2 H 2.24 . 2 205 . 19 GLN HB3 H 2.39 . 2 206 . 19 GLN CG C 35.9 . 1 207 . 19 GLN HG2 H 2.31 . 2 208 . 19 GLN HG3 H 2.78 . 2 209 . 19 GLN NE2 N 112.8 . 1 210 . 19 GLN HE21 H 7.77 . 2 211 . 19 GLN HE22 H 6.94 . 2 212 . 19 GLN C C 179.1 . 1 213 . 20 VAL N N 118.5 . 1 214 . 20 VAL H H 8.52 . 1 215 . 20 VAL CA C 67.6 . 1 216 . 20 VAL HA H 3.55 . 1 217 . 20 VAL CB C 31.9 . 1 218 . 20 VAL HB H 2.22 . 1 219 . 20 VAL HG1 H 1.00 . 1 220 . 20 VAL HG2 H 1.01 . 1 221 . 20 VAL CG1 C 21.3 . 1 222 . 20 VAL CG2 C 23.1 . 1 223 . 20 VAL C C 177.6 . 1 224 . 21 ARG N N 119.3 . 1 225 . 21 ARG H H 8.19 . 1 226 . 21 ARG CA C 60.0 . 1 227 . 21 ARG HA H 4.02 . 1 228 . 21 ARG CB C 30.6 . 1 229 . 21 ARG HB2 H 2.05 . 1 230 . 21 ARG HB3 H 2.05 . 1 231 . 21 ARG CG C 27.6 . 1 232 . 21 ARG HG2 H 1.83 . 1 233 . 21 ARG HG3 H 1.83 . 1 234 . 21 ARG CD C 44.0 . 1 235 . 21 ARG HD2 H 3.37 . 2 236 . 21 ARG HD3 H 3.30 . 2 237 . 21 ARG NE N 86.2 . 1 238 . 21 ARG HE H 7.47 . 1 239 . 21 ARG C C 177.8 . 1 240 . 22 ALA N N 120.4 . 1 241 . 22 ALA H H 7.71 . 1 242 . 22 ALA CA C 55.1 . 1 243 . 22 ALA HA H 4.31 . 1 244 . 22 ALA HB H 1.64 . 1 245 . 22 ALA CB C 18.5 . 1 246 . 22 ALA C C 178.2 . 1 247 . 23 LEU N N 119.5 . 1 248 . 23 LEU H H 8.09 . 1 249 . 23 LEU CA C 58.0 . 1 250 . 23 LEU HA H 4.03 . 1 251 . 23 LEU CB C 42.0 . 1 252 . 23 LEU HB2 H 1.11 . 1 253 . 23 LEU HB3 H 2.22 . 1 254 . 23 LEU CG C 26.7 . 1 255 . 23 LEU HG H 2.05 . 1 256 . 23 LEU HD1 H 0.87 . 2 257 . 23 LEU HD2 H 0.91 . 2 258 . 23 LEU CD1 C 26.7 . 1 259 . 23 LEU CD2 C 24.0 . 1 260 . 23 LEU C C 180.7 . 1 261 . 24 LYS N N 121.0 . 1 262 . 24 LYS H H 8.42 . 1 263 . 24 LYS CA C 59.8 . 1 264 . 24 LYS HA H 4.55 . 1 265 . 24 LYS CB C 32.7 . 1 266 . 24 LYS HB2 H 1.96 . 2 267 . 24 LYS HB3 H 2.00 . 2 268 . 24 LYS CG C 30.0 . 1 269 . 24 LYS HG2 H 1.75 . 1 270 . 24 LYS HG3 H 1.75 . 1 271 . 24 LYS CD C 26.4 . 1 272 . 24 LYS HD2 H 1.40 . 2 273 . 24 LYS HD3 H 1.74 . 2 274 . 24 LYS CE C 42.2 . 1 275 . 24 LYS HE2 H 2.91 . 1 276 . 24 LYS HE3 H 2.91 . 1 277 . 24 LYS C C 178.8 . 1 278 . 25 ASP N N 122.2 . 1 279 . 25 ASP H H 8.75 . 1 280 . 25 ASP CA C 57.1 . 1 281 . 25 ASP HA H 4.50 . 1 282 . 25 ASP CB C 40.3 . 1 283 . 25 ASP HB2 H 2.79 . 2 284 . 25 ASP HB3 H 2.93 . 2 285 . 25 ASP C C 169.5 . 1 286 . 26 ALA N N 121.0 . 1 287 . 26 ALA H H 7.58 . 1 288 . 26 ALA CA C 52.5 . 1 289 . 26 ALA HA H 4.45 . 1 290 . 26 ALA HB H 1.62 . 1 291 . 26 ALA CB C 19.5 . 1 292 . 26 ALA C C 177.6 . 1 293 . 27 GLY N N 104.0 . 1 294 . 27 GLY H H 7.73 . 1 295 . 27 GLY CA C 44.9 . 1 296 . 27 GLY HA2 H 4.40 . 2 297 . 27 GLY HA3 H 3.70 . 2 298 . 27 GLY C C 176.8 . 1 299 . 28 VAL N N 122.5 . 1 300 . 28 VAL H H 7.93 . 1 301 . 28 VAL CA C 63.3 . 1 302 . 28 VAL HA H 3.75 . 1 303 . 28 VAL CB C 31.4 . 1 304 . 28 VAL HB H 1.55 . 1 305 . 28 VAL HG1 H 0.85 . 2 306 . 28 VAL HG2 H 0.94 . 2 307 . 28 VAL CG1 C 23.4 . 1 308 . 28 VAL CG2 C 23.4 . 1 309 . 28 VAL C C 174.5 . 1 310 . 29 LYS N N 128.6 . 1 311 . 29 LYS H H 8.71 . 1 312 . 29 LYS CA C 56.6 . 1 313 . 29 LYS HA H 4.26 . 1 314 . 29 LYS CB C 33.3 . 1 315 . 29 LYS HB2 H 1.75 . 2 316 . 29 LYS HB3 H 2.01 . 2 317 . 29 LYS CG C 29.1 . 1 318 . 29 LYS HG2 H 1.81 . 1 319 . 29 LYS HG3 H 1.81 . 1 320 . 29 LYS CD C 25.5 . 1 321 . 29 LYS HD2 H 1.64 . 2 322 . 29 LYS HD3 H 1.79 . 2 323 . 29 LYS CE C 42.5 . 1 324 . 29 LYS HE2 H 3.19 . 1 325 . 29 LYS HE3 H 3.19 . 1 326 . 29 LYS C C 176.3 . 1 327 . 30 ALA N N 123.7 . 1 328 . 30 ALA H H 8.70 . 1 329 . 30 ALA CA C 56.1 . 1 330 . 30 ALA HA H 3.87 . 1 331 . 30 ALA HB H 1.57 . 1 332 . 30 ALA CB C 18.9 . 1 333 . 30 ALA C C 178.7 . 1 334 . 31 ASN N N 111.3 . 1 335 . 31 ASN H H 8.27 . 1 336 . 31 ASN CA C 53.9 . 1 337 . 31 ASN HA H 4.66 . 1 338 . 31 ASN CB C 37.0 . 1 339 . 31 ASN HB2 H 2.90 . 1 340 . 31 ASN HB3 H 3.18 . 1 341 . 31 ASN ND2 N 111.7 . 1 342 . 31 ASN HD21 H 7.62 . 2 343 . 31 ASN HD22 H 6.73 . 2 344 . 31 ASN C C 179.1 . 1 345 . 32 ARG N N 119.5 . 1 346 . 32 ARG H H 8.17 . 1 347 . 32 ARG CA C 55.9 . 1 348 . 32 ARG HA H 4.67 . 1 349 . 32 ARG CB C 30.9 . 1 350 . 32 ARG HB2 H 1.69 . 2 351 . 32 ARG HB3 H 2.25 . 2 352 . 32 ARG CG C 28.5 . 1 353 . 32 ARG HG2 H 1.33 . 2 354 . 32 ARG HG3 H 1.54 . 2 355 . 32 ARG CD C 43.7 . 1 356 . 32 ARG HD2 H 2.10 . 2 357 . 32 ARG HD3 H 2.77 . 2 358 . 32 ARG C C 175.7 . 1 359 . 33 ILE N N 118.9 . 1 360 . 33 ILE H H 6.81 . 1 361 . 33 ILE CA C 61.4 . 1 362 . 33 ILE HA H 4.60 . 1 363 . 33 ILE CB C 39.3 . 1 364 . 33 ILE HB H 1.74 . 1 365 . 33 ILE HG2 H 0.75 . 1 366 . 33 ILE CG2 C 17.8 . 1 367 . 33 ILE CG1 C 29.1 . 1 368 . 33 ILE HG12 H 0.56 . 2 369 . 33 ILE HG13 H 1.96 . 2 370 . 33 ILE HD1 H 0.84 . 1 371 . 33 ILE CD1 C 15.8 . 1 372 . 33 ILE C C 173.4 . 1 373 . 34 PHE N N 129.1 . 1 374 . 34 PHE H H 8.91 . 1 375 . 34 PHE CA C 57.1 . 1 376 . 34 PHE HA H 4.95 . 1 377 . 34 PHE CB C 42.4 . 1 378 . 34 PHE HB2 H 3.25 . 1 379 . 34 PHE HB3 H 3.04 . 1 380 . 34 PHE HD1 H 7.65 . 1 381 . 34 PHE HD2 H 7.65 . 1 382 . 34 PHE HE1 H 7.52 . 1 383 . 34 PHE HE2 H 7.52 . 1 384 . 34 PHE C C 174.8 . 1 385 . 35 THR N N 110.3 . 1 386 . 35 THR H H 8.65 . 1 387 . 35 THR CA C 59.3 . 1 388 . 35 THR HA H 5.77 . 1 389 . 35 THR CB C 72.7 . 1 390 . 35 THR HB H 4.17 . 1 391 . 35 THR HG2 H 1.07 . 1 392 . 35 THR CG2 C 21.9 . 1 393 . 35 THR C C 174.3 . 1 394 . 36 ASP N N 118.4 . 1 395 . 36 ASP H H 8.13 . 1 396 . 36 ASP CA C 54.7 . 1 397 . 36 ASP HA H 5.28 . 1 398 . 36 ASP CB C 45.6 . 1 399 . 36 ASP HB2 H 2.67 . 1 400 . 36 ASP HB3 H 2.92 . 1 401 . 36 ASP C C 173.8 . 1 402 . 37 LYS N N 120.0 . 1 403 . 37 LYS H H 8.53 . 1 404 . 37 LYS CA C 55.6 . 1 405 . 37 LYS HA H 4.77 . 1 406 . 37 LYS CB C 34.1 . 1 407 . 37 LYS HB2 H 1.83 . 2 408 . 37 LYS HB3 H 1.94 . 2 409 . 37 LYS CG C 30.6 . 1 410 . 37 LYS HG2 H 1.53 . 1 411 . 37 LYS HG3 H 1.53 . 1 412 . 37 LYS CD C 25.2 . 1 413 . 37 LYS HD2 H 1.57 . 2 414 . 37 LYS HD3 H 1.47 . 2 415 . 37 LYS CE C 42.2 . 1 416 . 37 LYS HE2 H 3.09 . 1 417 . 37 LYS HE3 H 3.09 . 1 418 . 37 LYS C C 175.3 . 1 419 . 38 ALA N N 126.2 . 1 420 . 38 ALA H H 8.57 . 1 421 . 38 ALA CA C 52.9 . 1 422 . 38 ALA HA H 4.57 . 1 423 . 38 ALA HB H 1.55 . 1 424 . 38 ALA CB C 19.8 . 1 425 . 38 ALA C C 176.1 . 1 426 . 39 SER N N 114.8 . 1 427 . 39 SER H H 8.41 . 1 428 . 39 SER CA C 58.0 . 1 429 . 39 SER HA H 4.71 . 1 430 . 39 SER CB C 64.4 . 1 431 . 39 SER HB2 H 3.98 . 2 432 . 39 SER HB3 H 4.11 . 2 433 . 39 SER C C 177.4 . 1 434 . 40 GLY N N 111.8 . 1 435 . 40 GLY H H 8.71 . 1 436 . 40 GLY CA C 45.9 . 1 437 . 40 GLY HA2 H 4.27 . 2 438 . 40 GLY HA3 H 4.15 . 2 439 . 40 GLY C C 175.1 . 1 440 . 41 SER N N 116.3 . 1 441 . 41 SER H H 8.49 . 1 442 . 41 SER CA C 58.6 . 1 443 . 41 SER HA H 4.73 . 1 444 . 41 SER CB C 64.3 . 1 445 . 41 SER HB2 H 4.00 . 2 446 . 41 SER HB3 H 4.09 . 2 447 . 41 SER C C 174.7 . 1 448 . 42 SER N N 117.7 . 1 449 . 42 SER H H 8.49 . 1 450 . 42 SER CA C 59.1 . 1 451 . 42 SER HA H 4.63 . 1 452 . 42 SER CB C 64.0 . 1 453 . 42 SER HB2 H 4.08 . 2 454 . 42 SER HB3 H 4.13 . 2 455 . 42 SER C C 175.2 . 1 456 . 43 SER N N 116.7 . 1 457 . 43 SER H H 8.33 . 1 458 . 43 SER CA C 58.7 . 1 459 . 43 SER HA H 4.67 . 1 460 . 43 SER CB C 64.2 . 1 461 . 43 SER HB2 H 3.98 . 2 462 . 43 SER HB3 H 4.10 . 2 463 . 43 SER C C 174.9 . 1 464 . 44 ASP N N 123.0 . 1 465 . 44 ASP H H 8.25 . 1 466 . 44 ASP CA C 54.8 . 1 467 . 44 ASP HA H 4.77 . 1 468 . 44 ASP CB C 41.6 . 1 469 . 44 ASP HB2 H 2.88 . 1 470 . 44 ASP HB3 H 2.88 . 1 471 . 44 ASP C C 174.4 . 1 472 . 45 ARG N N 120.8 . 1 473 . 45 ARG H H 8.40 . 1 474 . 45 ARG CA C 55.6 . 1 475 . 45 ARG HA H 4.76 . 1 476 . 45 ARG CB C 30.6 . 1 477 . 45 ARG HB2 H 1.95 . 2 478 . 45 ARG HB3 H 2.04 . 2 479 . 45 ARG CG C 27.3 . 1 480 . 45 ARG HG2 H 1.75 . 2 481 . 45 ARG HG3 H 1.81 . 2 482 . 45 ARG CD C 44.3 . 1 483 . 45 ARG HD2 H 3.23 . 1 484 . 45 ARG HD3 H 3.23 . 1 485 . 45 ARG NE N 85.6 . 1 486 . 45 ARG HE H 7.37 . 1 487 . 45 ARG C C 175.8 . 1 488 . 46 LYS N N 122.6 . 1 489 . 46 LYS H H 8.07 . 1 490 . 46 LYS CA C 58.7 . 1 491 . 46 LYS HA H 4.38 . 1 492 . 46 LYS CB C 33.2 . 1 493 . 46 LYS HB2 H 2.11 . 1 494 . 46 LYS HB3 H 2.11 . 1 495 . 46 LYS CG C 25.2 . 1 496 . 46 LYS HG2 H 1.69 . 2 497 . 46 LYS HG3 H 1.76 . 2 498 . 46 LYS CD C 29.4 . 1 499 . 46 LYS HD2 H 1.93 . 1 500 . 46 LYS HD3 H 1.93 . 1 501 . 46 LYS CE C 42.5 . 1 502 . 46 LYS HE2 H 3.19 . 1 503 . 46 LYS HE3 H 3.19 . 1 504 . 46 LYS C C 175.5 . 1 505 . 47 GLY N N 113.9 . 1 506 . 47 GLY H H 10.54 . 1 507 . 47 GLY CA C 47.4 . 1 508 . 47 GLY HA2 H 4.28 . 1 509 . 47 GLY HA3 H 4.28 . 1 510 . 47 GLY C C 179.1 . 1 511 . 48 LEU N N 124.4 . 1 512 . 48 LEU H H 8.62 . 1 513 . 48 LEU CA C 57.6 . 1 514 . 48 LEU HA H 3.90 . 1 515 . 48 LEU CB C 41.6 . 1 516 . 48 LEU HB2 H 1.64 . 1 517 . 48 LEU HB3 H 1.83 . 1 518 . 48 LEU CG C 27.3 . 1 519 . 48 LEU HG H 1.52 . 1 520 . 48 LEU HD1 H 0.56 . 2 521 . 48 LEU HD2 H 0.80 . 2 522 . 48 LEU CD1 C 22.8 . 1 523 . 48 LEU CD2 C 25.8 . 1 524 . 48 LEU C C 176.2 . 1 525 . 49 ASP N N 117.6 . 1 526 . 49 ASP H H 8.28 . 1 527 . 49 ASP CA C 57.8 . 1 528 . 49 ASP HA H 4.44 . 1 529 . 49 ASP CB C 40.2 . 1 530 . 49 ASP HB2 H 2.69 . 1 531 . 49 ASP HB3 H 2.92 . 1 532 . 49 ASP C C 178.5 . 1 533 . 50 LEU N N 121.5 . 1 534 . 50 LEU H H 7.73 . 1 535 . 50 LEU CA C 57.9 . 1 536 . 50 LEU HA H 4.19 . 1 537 . 50 LEU CB C 42.1 . 1 538 . 50 LEU HB2 H 1.53 . 2 539 . 50 LEU HB3 H 2.08 . 2 540 . 50 LEU CG C 27.3 . 1 541 . 50 LEU HG H 1.92 . 1 542 . 50 LEU HD1 H 1.12 . 2 543 . 50 LEU HD2 H 1.25 . 2 544 . 50 LEU CD1 C 24.0 . 1 545 . 50 LEU CD2 C 25.6 . 1 546 . 50 LEU C C 179.2 . 1 547 . 51 LEU N N 121.9 . 1 548 . 51 LEU H H 7.87 . 1 549 . 51 LEU CA C 58.2 . 1 550 . 51 LEU HA H 3.14 . 1 551 . 51 LEU CB C 41.4 . 1 552 . 51 LEU HB2 H 1.23 . 1 553 . 51 LEU HB3 H 1.82 . 1 554 . 51 LEU CG C 27.2 . 1 555 . 51 LEU HG H 1.19 . 1 556 . 51 LEU HD1 H 0.53 . 1 557 . 51 LEU HD2 H 0.68 . 1 558 . 51 LEU CD1 C 25.1 . 1 559 . 51 LEU CD2 C 26.7 . 1 560 . 51 LEU C C 179.0 . 1 561 . 52 ARG N N 115.9 . 1 562 . 52 ARG H H 8.48 . 1 563 . 52 ARG CA C 60.0 . 1 564 . 52 ARG HA H 3.89 . 1 565 . 52 ARG CB C 31.1 . 1 566 . 52 ARG HB2 H 1.90 . 2 567 . 52 ARG HB3 H 1.96 . 2 568 . 52 ARG CG C 29.3 . 1 569 . 52 ARG HG2 H 1.55 . 1 570 . 52 ARG HG3 H 1.55 . 1 571 . 52 ARG CD C 43.7 . 1 572 . 52 ARG HD2 H 3.01 . 2 573 . 52 ARG HD3 H 3.12 . 2 574 . 52 ARG NE N 116.6 . 1 575 . 52 ARG HE H 7.79 . 1 576 . 52 ARG C C 178.8 . 1 577 . 53 MET N N 114.2 . 1 578 . 53 MET H H 7.29 . 1 579 . 53 MET CA C 56.8 . 1 580 . 53 MET HA H 4.48 . 1 581 . 53 MET CB C 33.7 . 1 582 . 53 MET HB2 H 2.29 . 1 583 . 53 MET HB3 H 2.37 . 1 584 . 53 MET CG C 32.4 . 1 585 . 53 MET HG2 H 2.78 . 2 586 . 53 MET HG3 H 2.89 . 2 587 . 53 MET C C 178.0 . 1 588 . 54 LYS N N 118.3 . 1 589 . 54 LYS H H 7.66 . 1 590 . 54 LYS CA C 57.2 . 1 591 . 54 LYS HA H 4.43 . 1 592 . 54 LYS CB C 35.0 . 1 593 . 54 LYS HB2 H 1.69 . 2 594 . 54 LYS HB3 H 2.15 . 2 595 . 54 LYS CG C 29.1 . 1 596 . 54 LYS HG2 H 1.76 . 2 597 . 54 LYS HG3 H 1.99 . 2 598 . 54 LYS CD C 26.2 . 1 599 . 54 LYS HD2 H 1.66 . 2 600 . 54 LYS HD3 H 1.80 . 2 601 . 54 LYS CE C 43.1 . 1 602 . 54 LYS HE2 H 3.43 . 2 603 . 54 LYS HE3 H 3.12 . 2 604 . 54 LYS C C 177.1 . 1 605 . 55 VAL N N 111.3 . 1 606 . 55 VAL H H 7.07 . 1 607 . 55 VAL CA C 61.9 . 1 608 . 55 VAL HA H 4.13 . 1 609 . 55 VAL CB C 33.5 . 1 610 . 55 VAL HB H 2.04 . 1 611 . 55 VAL HG1 H 0.94 . 2 612 . 55 VAL HG2 H 0.28 . 2 613 . 55 VAL CG1 C 18.7 . 1 614 . 55 VAL CG2 C 21.0 . 1 615 . 55 VAL C C 178.1 . 1 616 . 56 GLU N N 122.0 . 1 617 . 56 GLU H H 9.34 . 1 618 . 56 GLU CA C 53.9 . 1 619 . 56 GLU HA H 4.73 . 1 620 . 56 GLU CB C 34.1 . 1 621 . 56 GLU HB2 H 2.01 . 2 622 . 56 GLU HB3 H 2.17 . 2 623 . 56 GLU CG C 35.9 . 1 624 . 56 GLU HG2 H 2.37 . 2 625 . 56 GLU HG3 H 2.46 . 2 626 . 56 GLU C C 174.7 . 1 627 . 57 GLU N N 119.9 . 1 628 . 57 GLU H H 8.40 . 1 629 . 57 GLU CA C 58.8 . 1 630 . 57 GLU HA H 4.13 . 1 631 . 57 GLU CB C 29.8 . 1 632 . 57 GLU HB2 H 2.12 . 2 633 . 57 GLU HB3 H 2.25 . 2 634 . 57 GLU CG C 36.2 . 1 635 . 57 GLU HG2 H 2.43 . 2 636 . 57 GLU HG3 H 2.58 . 2 637 . 57 GLU C C 174.3 . 1 638 . 58 GLY N N 115.4 . 1 639 . 58 GLY H H 8.75 . 1 640 . 58 GLY CA C 45.2 . 1 641 . 58 GLY HA2 H 4.67 . 2 642 . 58 GLY HA3 H 3.90 . 2 643 . 58 GLY C C 177.6 . 1 644 . 59 ASP N N 120.4 . 1 645 . 59 ASP H H 8.38 . 1 646 . 59 ASP CA C 55.9 . 1 647 . 59 ASP HA H 5.22 . 1 648 . 59 ASP CB C 42.2 . 1 649 . 59 ASP HB2 H 3.10 . 1 650 . 59 ASP HB3 H 3.18 . 1 651 . 59 ASP C C 174.8 . 1 652 . 60 VAL N N 119.4 . 1 653 . 60 VAL H H 8.24 . 1 654 . 60 VAL CA C 61.0 . 1 655 . 60 VAL HA H 4.93 . 1 656 . 60 VAL CB C 36.2 . 1 657 . 60 VAL HB H 1.98 . 1 658 . 60 VAL HG1 H 0.84 . 2 659 . 60 VAL HG2 H 1.04 . 2 660 . 60 VAL CG1 C 21.5 . 1 661 . 60 VAL CG2 C 22.2 . 1 662 . 60 VAL C C 174.5 . 1 663 . 61 ILE N N 125.6 . 1 664 . 61 ILE H H 8.82 . 1 665 . 61 ILE CA C 59.9 . 1 666 . 61 ILE HA H 4.34 . 1 667 . 61 ILE CB C 40.3 . 1 668 . 61 ILE HB H 1.48 . 1 669 . 61 ILE HG2 H 0.61 . 1 670 . 61 ILE CG2 C 18.4 . 1 671 . 61 ILE CG1 C 27.0 . 1 672 . 61 ILE HG12 H 0.48 . 2 673 . 61 ILE HG13 H 1.22 . 2 674 . 61 ILE HD1 H -0.18 . 1 675 . 61 ILE CD1 C 14.2 . 1 676 . 61 ILE C C 174.1 . 1 677 . 62 LEU N N 127.8 . 1 678 . 62 LEU H H 9.20 . 1 679 . 62 LEU CA C 53.9 . 1 680 . 62 LEU HA H 5.35 . 1 681 . 62 LEU CB C 43.9 . 1 682 . 62 LEU HB2 H 1.39 . 1 683 . 62 LEU HB3 H 1.79 . 1 684 . 62 LEU CG C 27.6 . 1 685 . 62 LEU HG H 1.73 . 1 686 . 62 LEU HD1 H 0.85 . 2 687 . 62 LEU HD2 H 0.92 . 2 688 . 62 LEU CD1 C 24.9 . 1 689 . 62 LEU CD2 C 26.1 . 1 690 . 62 LEU C C 174.1 . 1 691 . 63 VAL N N 117.7 . 1 692 . 63 VAL H H 8.31 . 1 693 . 63 VAL CA C 60.0 . 1 694 . 63 VAL HA H 4.88 . 1 695 . 63 VAL CB C 36.1 . 1 696 . 63 VAL HB H 1.95 . 1 697 . 63 VAL HG1 H 0.85 . 2 698 . 63 VAL HG2 H 1.21 . 2 699 . 63 VAL CG1 C 21.6 . 1 700 . 63 VAL CG2 C 22.5 . 1 701 . 63 VAL C C 175.6 . 1 702 . 64 LYS N N 127.2 . 1 703 . 64 LYS H H 9.75 . 1 704 . 64 LYS CA C 55.5 . 1 705 . 64 LYS C C 175.3 . 1 706 . 65 LYS CA C 57.0 . 1 707 . 65 LYS CB C 34.5 . 1 708 . 66 LEU N N 125.5 . 1 709 . 66 LEU H H 8.65 . 1 710 . 66 LEU CA C 56.4 . 1 711 . 66 LEU HA H 4.53 . 1 712 . 66 LEU CB C 42.7 . 1 713 . 66 LEU HB2 H 1.77 . 1 714 . 66 LEU HB3 H 1.77 . 1 715 . 66 LEU CG C 27.7 . 1 716 . 66 LEU HG H 1.82 . 1 717 . 66 LEU HD1 H 1.05 . 2 718 . 66 LEU HD2 H 1.03 . 2 719 . 66 LEU CD1 C 25.1 . 1 720 . 66 LEU CD2 C 24.1 . 1 721 . 66 LEU C C 176.2 . 1 722 . 68 ARG CA C 56.9 . 1 723 . 68 ARG CB C 31.1 . 1 724 . 69 LEU N N 120.6 . 1 725 . 69 LEU H H 8.25 . 1 726 . 69 LEU CA C 55.7 . 1 727 . 69 LEU HA H 4.54 . 1 728 . 69 LEU CB C 42.5 . 1 729 . 69 LEU HB2 H 1.89 . 1 730 . 69 LEU HB3 H 1.89 . 1 731 . 69 LEU CG C 27.7 . 1 732 . 69 LEU HG H 1.77 . 1 733 . 69 LEU HD1 H 1.06 . 2 734 . 69 LEU HD2 H 1.03 . 2 735 . 69 LEU CD1 C 25.1 . 1 736 . 69 LEU CD2 C 24.1 . 1 737 . 69 LEU C C 176.5 . 1 738 . 72 ASP CA C 54.6 . 1 739 . 72 ASP CB C 41.5 . 1 740 . 73 THR N N 114.6 . 1 741 . 73 THR H H 8.09 . 1 742 . 73 THR CA C 63.8 . 1 743 . 73 THR HA H 4.32 . 1 744 . 73 THR CB C 69.7 . 1 745 . 73 THR HB H 4.46 . 1 746 . 73 THR HG2 H 1.37 . 1 747 . 73 THR CG2 C 22.2 . 1 748 . 74 ALA N N 124.9 . 1 749 . 74 ALA H H 8.52 . 1 750 . 74 ALA CA C 55.2 . 1 751 . 74 ALA HA H 4.27 . 1 752 . 74 ALA HB H 1.61 . 1 753 . 74 ALA CB C 18.6 . 1 754 . 74 ALA C C 175.5 . 1 755 . 75 ASP N N 118.0 . 1 756 . 75 ASP H H 8.50 . 1 757 . 75 ASP CA C 56.6 . 1 758 . 75 ASP HA H 4.58 . 1 759 . 75 ASP CB C 41.2 . 1 760 . 75 ASP HB2 H 2.85 . 1 761 . 75 ASP HB3 H 2.93 . 1 762 . 75 ASP C C 179.9 . 1 763 . 76 MET N N 120.0 . 1 764 . 76 MET H H 8.12 . 1 765 . 76 MET CA C 57.6 . 1 766 . 76 MET HA H 4.61 . 1 767 . 76 MET CB C 32.6 . 1 768 . 76 MET HB2 H 2.31 . 2 769 . 76 MET HB3 H 2.42 . 2 770 . 76 MET CG C 32.7 . 1 771 . 76 MET HG2 H 2.77 . 2 772 . 76 MET HG3 H 2.86 . 2 773 . 76 MET C C 178.3 . 1 774 . 77 ILE N N 119.7 . 1 775 . 77 ILE H H 8.27 . 1 776 . 77 ILE CA C 65.0 . 1 777 . 77 ILE HA H 3.87 . 1 778 . 77 ILE CB C 37.8 . 1 779 . 77 ILE HB H 2.12 . 1 780 . 77 ILE HG2 H 1.08 . 1 781 . 77 ILE CG2 C 17.8 . 1 782 . 77 ILE CG1 C 29.8 . 1 783 . 77 ILE HG12 H 1.43 . 2 784 . 77 ILE HG13 H 1.83 . 2 785 . 77 ILE HD1 H 0.99 . 1 786 . 77 ILE CD1 C 13.2 . 1 787 . 77 ILE C C 177.8 . 1 788 . 78 GLN N N 118.8 . 1 789 . 78 GLN H H 7.90 . 1 790 . 78 GLN CA C 58.9 . 1 791 . 78 GLN HA H 4.18 . 1 792 . 78 GLN CB C 28.3 . 1 793 . 78 GLN HB2 H 2.30 . 1 794 . 78 GLN HB3 H 2.30 . 1 795 . 78 GLN CG C 33.7 . 1 796 . 78 GLN HG2 H 2.58 . 1 797 . 78 GLN HG3 H 2.58 . 1 798 . 78 GLN NE2 N 112.5 . 1 799 . 78 GLN HE21 H 7.64 . 2 800 . 78 GLN HE22 H 7.00 . 2 801 . 78 GLN C C 178.6 . 1 802 . 79 LEU N N 121.4 . 1 803 . 79 LEU H H 7.99 . 1 804 . 79 LEU CA C 58.5 . 1 805 . 79 LEU HA H 4.20 . 1 806 . 79 LEU CB C 42.4 . 1 807 . 79 LEU HB2 H 1.76 . 1 808 . 79 LEU HB3 H 2.09 . 1 809 . 79 LEU CG C 27.0 . 1 810 . 79 LEU HG H 1.93 . 1 811 . 79 LEU HD1 H 0.94 . 2 812 . 79 LEU HD2 H 1.01 . 2 813 . 79 LEU CD1 C 25.0 . 1 814 . 79 LEU CD2 C 25.8 . 1 815 . 79 LEU C C 178.4 . 1 816 . 80 ILE N N 119.2 . 1 817 . 80 ILE H H 8.54 . 1 818 . 80 ILE CA C 66.1 . 1 819 . 80 ILE HA H 3.82 . 1 820 . 80 ILE CB C 38.6 . 1 821 . 80 ILE HB H 2.11 . 1 822 . 80 ILE HG2 H 1.13 . 1 823 . 80 ILE CG2 C 17.5 . 1 824 . 80 ILE CG1 C 30.3 . 1 825 . 80 ILE HG12 H 1.19 . 2 826 . 80 ILE HG13 H 2.10 . 2 827 . 80 ILE HD1 H 1.11 . 1 828 . 80 ILE CD1 C 14.2 . 1 829 . 80 ILE C C 178.9 . 1 830 . 81 LYS N N 119.7 . 1 831 . 81 LYS H H 7.97 . 1 832 . 81 LYS CA C 59.8 . 1 833 . 81 LYS HA H 4.25 . 1 834 . 81 LYS CB C 32.7 . 1 835 . 81 LYS HB2 H 2.08 . 1 836 . 81 LYS HB3 H 2.08 . 1 837 . 81 LYS CG C 29.6 . 1 838 . 81 LYS HG2 H 1.82 . 1 839 . 81 LYS HG3 H 1.82 . 1 840 . 81 LYS CD C 25.7 . 1 841 . 81 LYS HD2 H 1.60 . 2 842 . 81 LYS HD3 H 1.80 . 2 843 . 81 LYS CE C 42.5 . 1 844 . 81 LYS HE2 H 3.11 . 1 845 . 81 LYS HE3 H 3.11 . 1 846 . 81 LYS C C 173.7 . 1 847 . 82 GLU N N 120.9 . 1 848 . 82 GLU H H 8.30 . 1 849 . 82 GLU CA C 59.3 . 1 850 . 82 GLU HA H 4.06 . 1 851 . 82 GLU CB C 29.6 . 1 852 . 82 GLU HB2 H 1.94 . 1 853 . 82 GLU HB3 H 2.14 . 1 854 . 82 GLU CG C 36.0 . 1 855 . 82 GLU HG2 H 1.88 . 2 856 . 82 GLU HG3 H 2.31 . 2 857 . 82 GLU C C 179.6 . 1 858 . 83 PHE N N 117.5 . 1 859 . 83 PHE H H 8.39 . 1 860 . 83 PHE CA C 62.6 . 1 861 . 83 PHE HA H 4.42 . 1 862 . 83 PHE CB C 37.6 . 1 863 . 83 PHE HB2 H 3.24 . 2 864 . 83 PHE HB3 H 2.93 . 2 865 . 83 PHE HD1 H 7.22 . 1 866 . 83 PHE HD2 H 7.22 . 1 867 . 83 PHE HE1 H 6.95 . 1 868 . 83 PHE HE2 H 6.95 . 1 869 . 83 PHE HZ H 6.79 . 1 870 . 83 PHE C C 179.7 . 1 871 . 84 ASP N N 123.4 . 1 872 . 84 ASP H H 8.83 . 1 873 . 84 ASP CA C 58.0 . 1 874 . 84 ASP HA H 4.63 . 1 875 . 84 ASP CB C 42.1 . 1 876 . 84 ASP HB2 H 3.14 . 2 877 . 84 ASP HB3 H 2.86 . 2 878 . 84 ASP C C 179.0 . 1 879 . 85 ALA N N 120.7 . 1 880 . 85 ALA H H 7.69 . 1 881 . 85 ALA CA C 54.5 . 1 882 . 85 ALA HA H 4.37 . 1 883 . 85 ALA HB H 1.66 . 1 884 . 85 ALA CB C 18.5 . 1 885 . 85 ALA C C 180.0 . 1 886 . 86 GLN N N 115.3 . 1 887 . 86 GLN H H 7.60 . 1 888 . 86 GLN CA C 55.0 . 1 889 . 86 GLN HA H 4.64 . 1 890 . 86 GLN CB C 30.5 . 1 891 . 86 GLN HB2 H 2.24 . 2 892 . 86 GLN HB3 H 2.45 . 2 893 . 86 GLN CG C 34.5 . 1 894 . 86 GLN HG2 H 2.47 . 2 895 . 86 GLN HG3 H 2.56 . 2 896 . 86 GLN NE2 N 110.5 . 1 897 . 86 GLN HE21 H 7.27 . 2 898 . 86 GLN HE22 H 6.70 . 2 899 . 86 GLN C C 178.6 . 1 900 . 87 GLY N N 107.7 . 1 901 . 87 GLY H H 8.14 . 1 902 . 87 GLY CA C 46.9 . 1 903 . 87 GLY HA2 H 4.10 . 1 904 . 87 GLY HA3 H 4.10 . 1 905 . 87 GLY C C 175.9 . 1 906 . 88 VAL N N 124.9 . 1 907 . 88 VAL H H 8.19 . 1 908 . 88 VAL CA C 61.4 . 1 909 . 88 VAL HA H 4.59 . 1 910 . 88 VAL CB C 33.9 . 1 911 . 88 VAL HB H 2.04 . 1 912 . 88 VAL HG1 H 0.64 . 2 913 . 88 VAL HG2 H 0.87 . 2 914 . 88 VAL CG1 C 20.7 . 1 915 . 88 VAL CG2 C 21.3 . 1 916 . 88 VAL C C 175.3 . 1 917 . 89 SER N N 122.2 . 1 918 . 89 SER H H 7.94 . 1 919 . 89 SER CA C 57.9 . 1 920 . 89 SER HA H 4.76 . 1 921 . 89 SER CB C 65.2 . 1 922 . 89 SER HB2 H 3.90 . 1 923 . 89 SER HB3 H 3.90 . 1 924 . 89 SER C C 174.9 . 1 925 . 90 ILE N N 124.3 . 1 926 . 90 ILE H H 8.24 . 1 927 . 90 ILE CA C 59.1 . 1 928 . 90 ILE HA H 5.14 . 1 929 . 90 ILE CB C 38.7 . 1 930 . 90 ILE HB H 1.75 . 1 931 . 90 ILE HG2 H 0.52 . 1 932 . 90 ILE CG2 C 18.0 . 1 933 . 90 ILE CG1 C 28.7 . 1 934 . 90 ILE HG12 H 1.15 . 2 935 . 90 ILE HG13 H 1.44 . 2 936 . 90 ILE HD1 H 0.65 . 1 937 . 90 ILE CD1 C 13.2 . 1 938 . 90 ILE C C 172.2 . 1 939 . 91 ARG N N 128.0 . 1 940 . 91 ARG H H 8.94 . 1 941 . 91 ARG CA C 54.0 . 1 942 . 91 ARG HA H 4.69 . 1 943 . 91 ARG CB C 33.9 . 1 944 . 91 ARG HB2 H 1.58 . 2 945 . 91 ARG HB3 H 1.84 . 2 946 . 91 ARG CG C 27.4 . 1 947 . 91 ARG HG2 H 1.56 . 2 948 . 91 ARG HG3 H 1.62 . 2 949 . 91 ARG CD C 44.0 . 1 950 . 91 ARG HD2 H 3.18 . 2 951 . 91 ARG HD3 H 3.29 . 2 952 . 91 ARG NE N 85.1 . 1 953 . 91 ARG HE H 7.32 . 1 954 . 91 ARG C C 175.6 . 1 955 . 92 PHE N N 120.7 . 1 956 . 92 PHE H H 8.61 . 1 957 . 92 PHE CA C 56.7 . 1 958 . 92 PHE HA H 5.72 . 1 959 . 92 PHE CB C 40.3 . 1 960 . 92 PHE HB2 H 3.07 . 1 961 . 92 PHE HB3 H 3.18 . 1 962 . 92 PHE HD1 H 7.36 . 1 963 . 92 PHE HD2 H 7.36 . 1 964 . 92 PHE HE1 H 7.28 . 1 965 . 92 PHE HE2 H 7.28 . 1 966 . 92 PHE C C 173.8 . 1 967 . 93 ILE N N 121.5 . 1 968 . 93 ILE H H 8.74 . 1 969 . 93 ILE CA C 62.3 . 1 970 . 93 ILE HA H 4.27 . 1 971 . 93 ILE CB C 39.7 . 1 972 . 93 ILE HB H 2.12 . 1 973 . 93 ILE HG2 H 1.09 . 1 974 . 93 ILE CG2 C 18.4 . 1 975 . 93 ILE CG1 C 27.6 . 1 976 . 93 ILE HG12 H 1.15 . 2 977 . 93 ILE HG13 H 1.65 . 2 978 . 93 ILE HD1 H 0.91 . 1 979 . 93 ILE CD1 C 14.8 . 1 980 . 93 ILE C C 177.8 . 1 981 . 94 ASP N N 122.6 . 1 982 . 94 ASP H H 8.78 . 1 983 . 94 ASP CA C 54.7 . 1 984 . 94 ASP HA H 4.85 . 1 985 . 94 ASP CB C 41.9 . 1 986 . 94 ASP HB2 H 2.98 . 2 987 . 94 ASP HB3 H 2.76 . 2 988 . 94 ASP C C 176.3 . 1 989 . 95 ASP N N 120.5 . 1 990 . 95 ASP H H 8.31 . 1 991 . 95 ASP CA C 55.0 . 1 992 . 95 ASP HA H 4.76 . 1 993 . 95 ASP CB C 41.5 . 1 994 . 95 ASP HB2 H 2.89 . 1 995 . 95 ASP HB3 H 2.89 . 1 996 . 95 ASP C C 175.9 . 1 997 . 96 GLY N N 109.1 . 1 998 . 96 GLY H H 8.46 . 1 999 . 96 GLY CA C 45.8 . 1 1000 . 96 GLY HA2 H 4.08 . 1 1001 . 96 GLY HA3 H 4.08 . 1 1002 . 96 GLY C C 177.0 . 1 1003 . 97 ILE N N 120.0 . 1 1004 . 97 ILE H H 8.06 . 1 1005 . 97 ILE CA C 61.1 . 1 1006 . 97 ILE HA H 4.40 . 1 1007 . 97 ILE CB C 39.3 . 1 1008 . 97 ILE HB H 2.04 . 1 1009 . 97 ILE HG2 H 1.04 . 1 1010 . 97 ILE CG2 C 18.1 . 1 1011 . 97 ILE CG1 C 27.6 . 1 1012 . 97 ILE HG12 H 1.30 . 2 1013 . 97 ILE HG13 H 1.59 . 2 1014 . 97 ILE HD1 H 0.98 . 1 1015 . 97 ILE CD1 C 13.5 . 1 1016 . 97 ILE C C 174.3 . 1 1017 . 98 SER N N 120.2 . 1 1018 . 98 SER H H 8.58 . 1 1019 . 98 SER CA C 58.2 . 1 1020 . 98 SER HA H 4.76 . 1 1021 . 98 SER CB C 64.2 . 1 1022 . 98 SER HB2 H 4.05 . 1 1023 . 98 SER HB3 H 4.05 . 1 1024 . 98 SER C C 176.4 . 1 1025 . 99 THR N N 116.0 . 1 1026 . 99 THR H H 8.41 . 1 1027 . 99 THR CA C 61.9 . 1 1028 . 99 THR HA H 4.54 . 1 1029 . 99 THR CB C 69.8 . 1 1030 . 99 THR HB H 4.46 . 1 1031 . 99 THR HG2 H 1.34 . 1 1032 . 99 THR CG2 C 22.0 . 1 1033 . 99 THR C C 175.1 . 1 1034 . 100 ASP N N 122.5 . 1 1035 . 100 ASP H H 8.41 . 1 1036 . 100 ASP CA C 54.8 . 1 1037 . 100 ASP HA H 4.74 . 1 1038 . 100 ASP CB C 41.6 . 1 1039 . 100 ASP HB2 H 2.85 . 1 1040 . 100 ASP HB3 H 2.85 . 1 1041 . 100 ASP C C 174.6 . 1 1042 . 101 GLY N N 109.4 . 1 1043 . 101 GLY H H 8.39 . 1 1044 . 101 GLY CA C 45.7 . 1 1045 . 101 GLY HA2 H 4.08 . 1 1046 . 101 GLY HA3 H 4.08 . 1 1047 . 101 GLY C C 176.9 . 1 1048 . 102 GLU N N 120.7 . 1 1049 . 102 GLU H H 8.34 . 1 1050 . 102 GLU CA C 56.8 . 1 1051 . 102 GLU HA H 4.45 . 1 1052 . 102 GLU CB C 30.5 . 1 1053 . 102 GLU HB2 H 2.09 . 2 1054 . 102 GLU HB3 H 2.23 . 2 1055 . 102 GLU CG C 36.5 . 1 1056 . 102 GLU HG2 H 2.38 . 1 1057 . 102 GLU HG3 H 2.38 . 1 1058 . 102 GLU C C 174.5 . 1 1059 . 103 MET N N 121.1 . 1 1060 . 103 MET H H 8.48 . 1 1061 . 103 MET CA C 56.0 . 1 1062 . 103 MET HA H 4.62 . 1 1063 . 103 MET CB C 33.1 . 1 1064 . 103 MET HB2 H 2.19 . 2 1065 . 103 MET HB3 H 2.27 . 2 1066 . 103 MET CG C 32.4 . 1 1067 . 103 MET HG2 H 2.70 . 2 1068 . 103 MET HG3 H 2.79 . 2 1069 . 103 MET C C 176.9 . 1 1070 . 104 GLY N N 110.7 . 1 1071 . 104 GLY H H 8.50 . 1 1072 . 104 GLY CA C 45.7 . 1 1073 . 104 GLY HA2 H 4.09 . 1 1074 . 104 GLY HA3 H 4.09 . 1 1075 . 104 GLY C C 176.9 . 1 1076 . 105 LYS N N 126.1 . 1 1077 . 105 LYS H H 7.84 . 1 1078 . 105 LYS CA C 57.8 . 1 1079 . 105 LYS HA H 4.31 . 1 1080 . 105 LYS CB C 34.0 . 1 1081 . 105 LYS HB2 H 1.84 . 2 1082 . 105 LYS HB3 H 2.02 . 2 1083 . 105 LYS CG C 25.2 . 1 1084 . 105 LYS HG2 H 1.50 . 1 1085 . 105 LYS HG3 H 1.50 . 1 1086 . 105 LYS CD C 29.4 . 1 1087 . 105 LYS HD2 H 1.81 . 1 1088 . 105 LYS HD3 H 1.81 . 1 1089 . 105 LYS CE C 42.5 . 1 1090 . 105 LYS HE2 H 3.13 . 1 1091 . 105 LYS HE3 H 3.13 . 1 1092 . 105 LYS C C 173.4 . 1 stop_ save_