data_6410 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C resonance assignments of reduced form of poplar glutaredoxin CxxC1 from Populus tremula tremuloides ; _BMRB_accession_number 6410 _BMRB_flat_file_name bmr6410.str _Entry_type original _Submission_date 2004-12-04 _Accession_date 2004-12-06 _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 Feng Yingang . . 2 Rouhier Nicolas . . 3 Jacquot Jean-Pierre . . 4 Xia Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 671 "13C chemical shifts" 514 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-15 original author . stop_ _Original_release_date 2005-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N, and 13C resonance assignments of reduced glutaredoxin C1 from Populus tremula x tremuloides ; _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 Feng Yingang . . 2 Rouhier Nicolas . . 3 Jacquot Jean-Pierre . . 4 Xia Bin . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 263 _Page_last 264 _Year 2005 _Details . loop_ _Keyword Glutaredoxin Poplar stop_ save_ ################################## # Molecular system description # ################################## save_assembly_grx1 _Saveframe_category molecular_system _Mol_system_name grx1 _Abbreviation_common grx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Poplar Grx CxxC1' $Poplar_Grx_CxxC1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Poplar_Grx_CxxC1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common grxcxxc1 _Abbreviation_common grxcxxc1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MASKQELDAALKKAKELASS APVVVFSKTYCGYCNRVKQL LTQVGASYKVVELDELSDGS QLQSALAHWTGRGTVPNVFI GGKQIGGCDTVVEKHQRNEL LPLLQDAAATAKNPAQL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 LYS 5 GLN 6 GLU 7 LEU 8 ASP 9 ALA 10 ALA 11 LEU 12 LYS 13 LYS 14 ALA 15 LYS 16 GLU 17 LEU 18 ALA 19 SER 20 SER 21 ALA 22 PRO 23 VAL 24 VAL 25 VAL 26 PHE 27 SER 28 LYS 29 THR 30 TYR 31 CYS 32 GLY 33 TYR 34 CYS 35 ASN 36 ARG 37 VAL 38 LYS 39 GLN 40 LEU 41 LEU 42 THR 43 GLN 44 VAL 45 GLY 46 ALA 47 SER 48 TYR 49 LYS 50 VAL 51 VAL 52 GLU 53 LEU 54 ASP 55 GLU 56 LEU 57 SER 58 ASP 59 GLY 60 SER 61 GLN 62 LEU 63 GLN 64 SER 65 ALA 66 LEU 67 ALA 68 HIS 69 TRP 70 THR 71 GLY 72 ARG 73 GLY 74 THR 75 VAL 76 PRO 77 ASN 78 VAL 79 PHE 80 ILE 81 GLY 82 GLY 83 LYS 84 GLN 85 ILE 86 GLY 87 GLY 88 CYS 89 ASP 90 THR 91 VAL 92 VAL 93 GLU 94 LYS 95 HIS 96 GLN 97 ARG 98 ASN 99 GLU 100 LEU 101 LEU 102 PRO 103 LEU 104 LEU 105 GLN 106 ASP 107 ALA 108 ALA 109 ALA 110 THR 111 ALA 112 LYS 113 ASN 114 PRO 115 ALA 116 GLN 117 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 1Z7P "Solution Structure Of Reduced Glutaredoxin C1 From Populus Tremula X Tremuloides" 100.00 117 100.00 100.00 3.02e-79 PDB 1Z7R "Solution Structure Of Reduced Glutaredoxin C1 From Populus Tremula X Tremuloides" 100.00 117 100.00 100.00 3.02e-79 PDB 2E7P "Crystal Structure Of The Holo Form Of Glutaredoxin C1 From Populus Tremula X Tremuloides" 98.29 116 98.26 98.26 1.10e-75 GB AAV73806 "glutaredoxin [Populus tremula x Populus tremuloides]" 98.29 126 98.26 98.26 6.03e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Poplar_Grx_CxxC1 Poplar 47664 Eukaryota Viridiplantae Populus 'tremula tremuloides' 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 $Poplar_Grx_CxxC1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) . 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 _Isotopic_labeling $Poplar_Grx_CxxC1 1.1 mM '[U-15N; U-13C]' DTT 40 mM . DSS 0.01 % . NaN3 0.01 % . PBS 40 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 2.3 _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version 5.2.2 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details ; Bruker Avance 500 MHz spectrometer with a triple resonance cryo-probe equipped with Z-axis gradient. ; save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details ; Bruker Avance 600 MHz spectrometer with a triple resonance probe equipped with three-axis gradient. ; save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HBHA(CBCA)(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)(CO)NH _Sample_label $sample_1 save_ save_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_H(C)CH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-TOCSY _Sample_label $sample_1 save_ save_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label $sample_1 save_ save_H(C)CH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _Sample_label $sample_1 save_ save_(H)CCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-COSY _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_13 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_14 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_1H-13C_NOESY-HSQC(optimized_for_aromatic_region)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC(optimized for aromatic region)' _Sample_label $sample_1 save_ save_1H-15N_TOCSY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_H(CCO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_(H)C(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH _Sample_label $sample_1 save_ save_1H-15N_NOESY-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_1H-13C_NOESY-HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _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 HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC(optimized for aromatic region)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_19 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_20 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 0.1 pH temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Poplar Grx CxxC1' _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 . 3 SER CA C 57.528 0.3 1 2 . 3 SER HA H 4.546 0.02 1 3 . 3 SER CB C 64.922 0.3 1 4 . 3 SER HB3 H 4.208 0.02 2 5 . 3 SER HB2 H 3.984 0.02 2 6 . 3 SER C C 174.670 0.3 1 7 . 4 LYS N N 123.370 0.2 1 8 . 4 LYS H H 8.893 0.02 1 9 . 4 LYS CA C 59.020 0.3 1 10 . 4 LYS HA H 4.064 0.02 1 11 . 4 LYS CB C 32.370 0.3 1 12 . 4 LYS HB3 H 1.810 0.02 2 13 . 4 LYS HB2 H 1.875 0.02 2 14 . 4 LYS CG C 24.872 0.3 1 15 . 4 LYS HG3 H 1.406 0.02 2 16 . 4 LYS HG2 H 1.468 0.02 2 17 . 4 LYS CD C 29.204 0.3 1 18 . 4 LYS HD3 H 1.676 0.02 1 19 . 4 LYS HD2 H 1.676 0.02 1 20 . 4 LYS CE C 42.263 0.3 1 21 . 4 LYS HE3 H 3.001 0.02 1 22 . 4 LYS HE2 H 3.001 0.02 1 23 . 4 LYS C C 177.873 0.3 1 24 . 5 GLN N N 118.310 0.2 1 25 . 5 GLN H H 8.452 0.02 1 26 . 5 GLN CA C 58.980 0.3 1 27 . 5 GLN HA H 4.148 0.02 1 28 . 5 GLN CB C 28.240 0.3 1 29 . 5 GLN HB3 H 2.020 0.02 2 30 . 5 GLN HB2 H 2.090 0.02 2 31 . 5 GLN CG C 34.215 0.3 1 32 . 5 GLN HG3 H 2.454 0.02 1 33 . 5 GLN HG2 H 2.454 0.02 1 34 . 5 GLN CD C 180.595 0.3 1 35 . 5 GLN NE2 N 112.314 0.2 1 36 . 5 GLN HE21 H 6.925 0.02 2 37 . 5 GLN HE22 H 7.608 0.02 2 38 . 5 GLN C C 178.801 0.3 1 39 . 6 GLU N N 120.960 0.2 1 40 . 6 GLU H H 8.045 0.02 1 41 . 6 GLU CA C 58.850 0.3 1 42 . 6 GLU HA H 4.090 0.02 1 43 . 6 GLU CB C 30.070 0.3 1 44 . 6 GLU HB3 H 2.207 0.02 2 45 . 6 GLU HB2 H 2.006 0.02 2 46 . 6 GLU CG C 36.943 0.3 1 47 . 6 GLU HG3 H 2.276 0.02 2 48 . 6 GLU HG2 H 2.315 0.02 2 49 . 6 GLU C C 179.289 0.3 1 50 . 7 LEU N N 122.600 0.2 1 51 . 7 LEU H H 8.264 0.02 1 52 . 7 LEU CA C 57.570 0.3 1 53 . 7 LEU HA H 4.144 0.02 1 54 . 7 LEU CB C 41.350 0.3 1 55 . 7 LEU HB3 H 1.662 0.02 1 56 . 7 LEU HB2 H 1.662 0.02 1 57 . 7 LEU CG C 26.850 0.3 1 58 . 7 LEU HG H 1.579 0.02 1 59 . 7 LEU CD1 C 24.300 0.3 2 60 . 7 LEU HD1 H 0.756 0.02 2 61 . 7 LEU CD2 C 23.500 0.3 2 62 . 7 LEU HD2 H 0.691 0.02 2 63 . 7 LEU C C 178.878 0.3 1 64 . 8 ASP N N 120.570 0.2 1 65 . 8 ASP H H 8.510 0.02 1 66 . 8 ASP CA C 57.430 0.3 1 67 . 8 ASP HA H 4.334 0.02 1 68 . 8 ASP CB C 40.340 0.3 1 69 . 8 ASP HB3 H 2.577 0.02 2 70 . 8 ASP HB2 H 2.721 0.02 2 71 . 8 ASP C C 179.114 0.3 1 72 . 9 ALA N N 122.730 0.2 1 73 . 9 ALA H H 7.991 0.02 1 74 . 9 ALA CA C 55.070 0.3 1 75 . 9 ALA HA H 4.098 0.02 1 76 . 9 ALA CB C 18.090 0.3 1 77 . 9 ALA HB H 1.489 0.02 1 78 . 9 ALA C C 180.506 0.3 1 79 . 10 ALA N N 122.660 0.2 1 80 . 10 ALA H H 8.011 0.02 1 81 . 10 ALA CA C 54.900 0.3 1 82 . 10 ALA HA H 4.194 0.02 1 83 . 10 ALA CB C 18.540 0.3 1 84 . 10 ALA HB H 1.407 0.02 1 85 . 10 ALA C C 178.815 0.3 1 86 . 11 LEU N N 119.840 0.2 1 87 . 11 LEU H H 8.335 0.02 1 88 . 11 LEU CA C 58.240 0.3 1 89 . 11 LEU HA H 3.883 0.02 1 90 . 11 LEU CB C 41.540 0.3 1 91 . 11 LEU HB3 H 1.673 0.02 1 92 . 11 LEU HB2 H 1.673 0.02 1 93 . 11 LEU CG C 27.024 0.3 1 94 . 11 LEU HG H 1.389 0.02 1 95 . 11 LEU CD1 C 25.544 0.3 2 96 . 11 LEU HD1 H 0.906 0.02 2 97 . 11 LEU CD2 C 24.270 0.3 2 98 . 11 LEU HD2 H 0.781 0.02 2 99 . 11 LEU C C 177.917 0.3 1 100 . 12 LYS N N 118.450 0.2 1 101 . 12 LYS H H 7.567 0.02 1 102 . 12 LYS CA C 59.810 0.3 1 103 . 12 LYS HA H 3.718 0.02 1 104 . 12 LYS CB C 32.560 0.3 1 105 . 12 LYS HB3 H 1.809 0.02 1 106 . 12 LYS HB2 H 1.809 0.02 1 107 . 12 LYS CG C 25.130 0.3 1 108 . 12 LYS HG3 H 1.268 0.02 2 109 . 12 LYS HG2 H 1.409 0.02 2 110 . 12 LYS CD C 29.875 0.3 1 111 . 12 LYS HD3 H 1.617 0.02 1 112 . 12 LYS HD2 H 1.617 0.02 1 113 . 12 LYS CE C 42.196 0.3 1 114 . 12 LYS HE3 H 2.935 0.02 1 115 . 12 LYS HE2 H 2.935 0.02 1 116 . 12 LYS C C 178.969 0.3 1 117 . 13 LYS N N 119.510 0.2 1 118 . 13 LYS H H 7.711 0.02 1 119 . 13 LYS CA C 59.280 0.3 1 120 . 13 LYS HA H 4.092 0.02 1 121 . 13 LYS CB C 32.600 0.3 1 122 . 13 LYS HB3 H 1.835 0.02 2 123 . 13 LYS HB2 H 1.890 0.02 2 124 . 13 LYS CG C 24.955 0.3 1 125 . 13 LYS HG3 H 1.540 0.02 2 126 . 13 LYS HG2 H 1.271 0.02 2 127 . 13 LYS CD C 29.641 0.3 1 128 . 13 LYS HD3 H 1.750 0.02 2 129 . 13 LYS HD2 H 1.684 0.02 2 130 . 13 LYS CE C 42.179 0.3 1 131 . 13 LYS HE3 H 3.008 0.02 1 132 . 13 LYS HE2 H 3.008 0.02 1 133 . 13 LYS C C 178.124 0.3 1 134 . 14 ALA N N 122.060 0.2 1 135 . 14 ALA H H 8.844 0.02 1 136 . 14 ALA CA C 56.240 0.3 1 137 . 14 ALA HA H 3.925 0.02 1 138 . 14 ALA CB C 17.160 0.3 1 139 . 14 ALA HB H 1.395 0.02 1 140 . 14 ALA C C 178.992 0.3 1 141 . 15 LYS N N 115.880 0.2 1 142 . 15 LYS H H 7.868 0.02 1 143 . 15 LYS CA C 59.930 0.3 1 144 . 15 LYS HA H 3.659 0.02 1 145 . 15 LYS CB C 32.370 0.3 1 146 . 15 LYS HB3 H 1.418 0.02 1 147 . 15 LYS HB2 H 1.418 0.02 1 148 . 15 LYS CG C 24.380 0.3 1 149 . 15 LYS HG3 H 0.606 0.02 2 150 . 15 LYS HG2 H -0.449 0.02 2 151 . 15 LYS CD C 29.550 0.3 1 152 . 15 LYS HD3 H 1.048 0.02 1 153 . 15 LYS HD2 H 1.048 0.02 1 154 . 15 LYS CE C 41.330 0.3 1 155 . 15 LYS HE3 H 1.956 0.02 2 156 . 15 LYS HE2 H 1.627 0.02 2 157 . 15 LYS C C 179.956 0.3 1 158 . 16 GLU N N 120.550 0.2 1 159 . 16 GLU H H 7.856 0.02 1 160 . 16 GLU CA C 59.330 0.3 1 161 . 16 GLU HA H 3.894 0.02 1 162 . 16 GLU CB C 29.310 0.3 1 163 . 16 GLU HB3 H 2.034 0.02 2 164 . 16 GLU HB2 H 2.170 0.02 2 165 . 16 GLU CG C 36.310 0.3 1 166 . 16 GLU HG3 H 2.376 0.02 2 167 . 16 GLU HG2 H 2.126 0.02 2 168 . 16 GLU C C 180.496 0.3 1 169 . 17 LEU N N 120.000 0.2 1 170 . 17 LEU H H 8.903 0.02 1 171 . 17 LEU CA C 58.120 0.3 1 172 . 17 LEU HA H 3.945 0.02 1 173 . 17 LEU CB C 43.180 0.3 1 174 . 17 LEU HB3 H 1.146 0.02 2 175 . 17 LEU HB2 H 2.256 0.02 2 176 . 17 LEU CG C 27.032 0.3 1 177 . 17 LEU HG H 1.920 0.02 1 178 . 17 LEU CD1 C 22.652 0.3 2 179 . 17 LEU HD1 H 0.852 0.02 2 180 . 17 LEU CD2 C 26.626 0.3 2 181 . 17 LEU HD2 H 0.948 0.02 2 182 . 17 LEU C C 181.358 0.3 1 183 . 18 ALA N N 121.770 0.2 1 184 . 18 ALA H H 8.664 0.02 1 185 . 18 ALA CA C 55.510 0.3 1 186 . 18 ALA HA H 3.617 0.02 1 187 . 18 ALA CB C 17.710 0.3 1 188 . 18 ALA HB H 0.955 0.02 1 189 . 18 ALA C C 176.067 0.3 1 190 . 19 SER N N 107.450 0.2 1 191 . 19 SER H H 7.070 0.02 1 192 . 19 SER CA C 57.880 0.3 1 193 . 19 SER HA H 4.658 0.02 1 194 . 19 SER CB C 64.200 0.3 1 195 . 19 SER HB3 H 3.961 0.02 2 196 . 19 SER HB2 H 4.065 0.02 2 197 . 19 SER C C 175.147 0.3 1 198 . 20 SER N N 115.590 0.2 1 199 . 20 SER H H 7.688 0.02 1 200 . 20 SER CA C 60.660 0.3 1 201 . 20 SER HA H 4.184 0.02 1 202 . 20 SER CB C 63.810 0.3 1 203 . 20 SER HB3 H 4.026 0.02 2 204 . 20 SER HB2 H 4.244 0.02 2 205 . 20 SER C C 172.513 0.3 1 206 . 21 ALA N N 123.310 0.2 1 207 . 21 ALA H H 7.347 0.02 1 208 . 21 ALA CA C 50.490 0.3 1 209 . 21 ALA HA H 4.697 0.02 1 210 . 21 ALA CB C 20.560 0.3 1 211 . 21 ALA HB H 1.322 0.02 1 212 . 21 ALA C C 174.635 0.3 1 213 . 22 PRO CA C 66.042 0.3 1 214 . 22 PRO HA H 4.300 0.02 1 215 . 22 PRO CB C 32.340 0.3 1 216 . 22 PRO HB3 H 2.125 0.02 2 217 . 22 PRO HB2 H 2.430 0.02 2 218 . 22 PRO CG C 28.040 0.3 1 219 . 22 PRO HG3 H 2.195 0.02 2 220 . 22 PRO HG2 H 1.973 0.02 2 221 . 22 PRO CD C 50.610 0.3 1 222 . 22 PRO HD3 H 3.797 0.02 2 223 . 22 PRO HD2 H 3.757 0.02 2 224 . 22 PRO C C 175.747 0.3 1 225 . 23 VAL N N 113.010 0.2 1 226 . 23 VAL H H 7.348 0.02 1 227 . 23 VAL CA C 60.830 0.3 1 228 . 23 VAL HA H 5.042 0.02 1 229 . 23 VAL CB C 34.470 0.3 1 230 . 23 VAL HB H 2.235 0.02 1 231 . 23 VAL CG2 C 21.342 0.3 2 232 . 23 VAL HG2 H 0.841 0.02 2 233 . 23 VAL CG1 C 22.707 0.3 2 234 . 23 VAL HG1 H 0.970 0.02 2 235 . 23 VAL C C 174.732 0.3 1 236 . 24 VAL N N 127.280 0.2 1 237 . 24 VAL H H 9.037 0.02 1 238 . 24 VAL CA C 61.320 0.3 1 239 . 24 VAL HA H 4.829 0.02 1 240 . 24 VAL CB C 35.800 0.3 1 241 . 24 VAL HB H 1.831 0.02 1 242 . 24 VAL CG2 C 22.231 0.3 2 243 . 24 VAL HG2 H 0.908 0.02 2 244 . 24 VAL CG1 C 20.409 0.3 2 245 . 24 VAL HG1 H 0.186 0.02 2 246 . 24 VAL C C 174.068 0.3 1 247 . 25 VAL N N 125.860 0.2 1 248 . 25 VAL H H 8.975 0.02 1 249 . 25 VAL CA C 60.623 0.3 1 250 . 25 VAL HA H 4.517 0.02 1 251 . 25 VAL CB C 34.310 0.3 1 252 . 25 VAL HB H 2.066 0.02 1 253 . 25 VAL CG2 C 21.460 0.3 2 254 . 25 VAL HG2 H 0.625 0.02 2 255 . 25 VAL CG1 C 20.903 0.3 2 256 . 25 VAL HG1 H 0.744 0.02 2 257 . 25 VAL C C 175.344 0.3 1 258 . 26 PHE N N 126.600 0.2 1 259 . 26 PHE H H 8.975 0.02 1 260 . 26 PHE CA C 59.380 0.3 1 261 . 26 PHE HA H 5.019 0.02 1 262 . 26 PHE CB C 39.080 0.3 1 263 . 26 PHE HB3 H 2.837 0.02 2 264 . 26 PHE HB2 H 3.377 0.02 2 265 . 26 PHE CD1 C 132.415 0.3 1 266 . 26 PHE HD1 H 7.453 0.02 1 267 . 26 PHE CE1 C 130.855 0.3 1 268 . 26 PHE HE1 H 6.973 0.02 1 269 . 26 PHE CZ C 128.825 0.3 1 270 . 26 PHE HZ H 7.279 0.02 1 271 . 26 PHE CE2 C 130.855 0.3 1 272 . 26 PHE HE2 H 6.973 0.02 1 273 . 26 PHE CD2 C 132.415 0.3 1 274 . 26 PHE HD2 H 7.453 0.02 1 275 . 26 PHE C C 175.536 0.3 1 276 . 27 SER N N 121.250 0.2 1 277 . 27 SER H H 9.096 0.02 1 278 . 27 SER CA C 56.060 0.3 1 279 . 27 SER HA H 5.336 0.02 1 280 . 27 SER CB C 66.020 0.3 1 281 . 27 SER HB3 H 3.118 0.02 2 282 . 27 SER HB2 H 3.188 0.02 2 283 . 27 SER C C 172.921 0.3 1 284 . 28 LYS N N 123.220 0.2 1 285 . 28 LYS H H 7.973 0.02 1 286 . 28 LYS CA C 57.363 0.3 1 287 . 28 LYS HA H 4.943 0.02 1 288 . 28 LYS CB C 37.640 0.3 1 289 . 28 LYS HB3 H 1.040 0.02 2 290 . 28 LYS HB2 H 0.990 0.02 2 291 . 28 LYS CG C 28.590 0.3 1 292 . 28 LYS HG3 H 1.495 0.02 1 293 . 28 LYS HG2 H 1.495 0.02 1 294 . 28 LYS CD C 29.908 0.3 1 295 . 28 LYS HD3 H 1.853 0.02 2 296 . 28 LYS HD2 H 1.564 0.02 2 297 . 28 LYS CE C 43.029 0.3 1 298 . 28 LYS HE3 H 2.863 0.02 2 299 . 28 LYS HE2 H 2.792 0.02 2 300 . 28 LYS C C 180.227 0.3 1 301 . 29 THR N N 115.860 0.2 1 302 . 29 THR H H 9.663 0.02 1 303 . 29 THR CA C 65.560 0.3 1 304 . 29 THR HA H 3.666 0.02 1 305 . 29 THR CB C 70.220 0.3 1 306 . 29 THR HB H 4.030 0.02 1 307 . 29 THR CG2 C 21.734 0.3 1 308 . 29 THR HG2 H 1.400 0.02 1 309 . 29 THR C C 176.068 0.3 1 310 . 30 TYR N N 112.886 0.2 1 311 . 30 TYR H H 6.330 0.02 1 312 . 30 TYR CA C 54.904 0.3 1 313 . 30 TYR HA H 4.669 0.02 1 314 . 30 TYR CB C 37.795 0.3 1 315 . 30 TYR HB3 H 3.424 0.02 2 316 . 30 TYR HB2 H 2.813 0.02 2 317 . 30 TYR CD1 C 133.670 0.3 1 318 . 30 TYR HD1 H 7.020 0.02 1 319 . 30 TYR CE1 C 118.775 0.3 1 320 . 30 TYR HE1 H 6.884 0.02 1 321 . 30 TYR CE2 C 118.775 0.3 1 322 . 30 TYR HE2 H 6.884 0.02 1 323 . 30 TYR CD2 C 133.670 0.3 1 324 . 30 TYR HD2 H 7.020 0.02 1 325 . 30 TYR C C 175.141 0.3 1 326 . 31 CYS N N 126.770 0.2 1 327 . 31 CYS H H 6.870 0.02 1 328 . 31 CYS CA C 60.230 0.3 1 329 . 31 CYS HA H 4.372 0.02 1 330 . 31 CYS CB C 30.780 0.3 1 331 . 31 CYS HB3 H 2.562 0.02 2 332 . 31 CYS HB2 H 2.880 0.02 2 333 . 31 CYS C C 177.483 0.3 1 334 . 32 GLY N N 118.370 0.2 1 335 . 32 GLY H H 8.922 0.02 1 336 . 32 GLY CA C 47.390 0.3 1 337 . 32 GLY HA3 H 3.918 0.02 1 338 . 32 GLY HA2 H 3.918 0.02 1 339 . 32 GLY C C 177.427 0.3 1 340 . 33 TYR N N 128.320 0.2 1 341 . 33 TYR H H 9.574 0.02 1 342 . 33 TYR CA C 61.860 0.3 1 343 . 33 TYR HA H 4.432 0.02 1 344 . 33 TYR CB C 37.920 0.3 1 345 . 33 TYR HB3 H 2.955 0.02 2 346 . 33 TYR HB2 H 3.222 0.02 2 347 . 33 TYR CD1 C 133.042 0.3 1 348 . 33 TYR HD1 H 7.377 0.02 1 349 . 33 TYR CE1 C 118.562 0.3 1 350 . 33 TYR HE1 H 6.970 0.02 1 351 . 33 TYR CE2 C 118.562 0.3 1 352 . 33 TYR HE2 H 6.970 0.02 1 353 . 33 TYR CD2 C 133.042 0.3 1 354 . 33 TYR HD2 H 7.377 0.02 1 355 . 33 TYR C C 179.220 0.3 1 356 . 34 CYS N N 127.960 0.2 1 357 . 34 CYS H H 9.383 0.02 1 358 . 34 CYS CA C 64.570 0.3 1 359 . 34 CYS HA H 3.932 0.02 1 360 . 34 CYS CB C 28.510 0.3 1 361 . 34 CYS HB3 H 3.001 0.02 2 362 . 34 CYS HB2 H 3.610 0.02 2 363 . 34 CYS C C 177.508 0.3 1 364 . 35 ASN N N 118.300 0.2 1 365 . 35 ASN H H 8.271 0.02 1 366 . 35 ASN CA C 56.590 0.3 1 367 . 35 ASN HA H 4.381 0.02 1 368 . 35 ASN CB C 37.580 0.3 1 369 . 35 ASN HB3 H 2.834 0.02 2 370 . 35 ASN HB2 H 2.889 0.02 2 371 . 35 ASN CG C 175.365 0.3 1 372 . 35 ASN ND2 N 112.416 0.2 1 373 . 35 ASN HD21 H 7.681 0.02 2 374 . 35 ASN HD22 H 7.120 0.02 2 375 . 35 ASN C C 177.306 0.3 1 376 . 36 ARG N N 120.440 0.2 1 377 . 36 ARG H H 7.772 0.02 1 378 . 36 ARG CA C 59.590 0.3 1 379 . 36 ARG HA H 4.064 0.02 1 380 . 36 ARG CB C 29.730 0.3 1 381 . 36 ARG HB3 H 2.176 0.02 2 382 . 36 ARG HB2 H 2.035 0.02 2 383 . 36 ARG CG C 27.346 0.3 1 384 . 36 ARG HG3 H 1.573 0.02 2 385 . 36 ARG HG2 H 1.686 0.02 2 386 . 36 ARG CD C 43.577 0.3 1 387 . 36 ARG HD3 H 3.218 0.02 2 388 . 36 ARG HD2 H 3.126 0.02 2 389 . 36 ARG NE N 84.890 0.2 1 390 . 36 ARG HE H 7.273 0.02 1 391 . 36 ARG C C 178.955 0.3 1 392 . 37 VAL N N 119.360 0.2 1 393 . 37 VAL H H 7.711 0.02 1 394 . 37 VAL CA C 66.670 0.3 1 395 . 37 VAL HA H 3.597 0.02 1 396 . 37 VAL CB C 31.550 0.3 1 397 . 37 VAL HB H 2.086 0.02 1 398 . 37 VAL CG2 C 24.922 0.3 2 399 . 37 VAL HG2 H 1.031 0.02 2 400 . 37 VAL CG1 C 21.994 0.3 2 401 . 37 VAL HG1 H 0.813 0.02 2 402 . 37 VAL C C 176.469 0.3 1 403 . 38 LYS N N 120.650 0.2 1 404 . 38 LYS H H 8.161 0.02 1 405 . 38 LYS CA C 60.430 0.3 1 406 . 38 LYS HA H 3.433 0.02 1 407 . 38 LYS CB C 33.160 0.3 1 408 . 38 LYS HB3 H 1.882 0.02 2 409 . 38 LYS HB2 H 2.086 0.02 2 410 . 38 LYS CG C 25.995 0.3 1 411 . 38 LYS HG3 H 1.455 0.02 2 412 . 38 LYS HG2 H 1.218 0.02 2 413 . 38 LYS CD C 31.353 0.3 1 414 . 38 LYS HD3 H 1.748 0.02 2 415 . 38 LYS HD2 H 1.525 0.02 2 416 . 38 LYS CE C 41.987 0.3 1 417 . 38 LYS HE3 H 2.769 0.02 2 418 . 38 LYS HE2 H 2.717 0.02 2 419 . 38 LYS C C 178.749 0.3 1 420 . 39 GLN N N 117.800 0.2 1 421 . 39 GLN H H 8.179 0.02 1 422 . 39 GLN CA C 59.110 0.3 1 423 . 39 GLN HA H 3.963 0.02 1 424 . 39 GLN CB C 28.230 0.3 1 425 . 39 GLN HB3 H 2.122 0.02 1 426 . 39 GLN HB2 H 2.122 0.02 1 427 . 39 GLN CG C 34.100 0.3 1 428 . 39 GLN HG3 H 2.342 0.02 2 429 . 39 GLN HG2 H 2.528 0.02 2 430 . 39 GLN CD C 180.357 0.3 1 431 . 39 GLN NE2 N 111.610 0.2 1 432 . 39 GLN HE21 H 7.458 0.02 2 433 . 39 GLN HE22 H 6.839 0.02 2 434 . 39 GLN C C 178.569 0.3 1 435 . 40 LEU N N 121.960 0.2 1 436 . 40 LEU H H 7.845 0.02 1 437 . 40 LEU CA C 58.500 0.3 1 438 . 40 LEU HA H 4.038 0.02 1 439 . 40 LEU CB C 42.030 0.3 1 440 . 40 LEU HB3 H 1.587 0.02 1 441 . 40 LEU HB2 H 1.587 0.02 1 442 . 40 LEU CG C 25.400 0.3 1 443 . 40 LEU HG H 0.541 0.02 1 444 . 40 LEU CD1 C 24.270 0.3 2 445 . 40 LEU HD1 H 0.640 0.02 2 446 . 40 LEU CD2 C 27.354 0.3 2 447 . 40 LEU HD2 H 1.273 0.02 2 448 . 40 LEU C C 178.263 0.3 1 449 . 41 LEU N N 117.110 0.2 1 450 . 41 LEU H H 8.123 0.02 1 451 . 41 LEU CA C 57.590 0.3 1 452 . 41 LEU HA H 3.774 0.02 1 453 . 41 LEU CB C 41.730 0.3 1 454 . 41 LEU HB3 H 0.835 0.02 2 455 . 41 LEU HB2 H 1.345 0.02 2 456 . 41 LEU CG C 26.500 0.3 1 457 . 41 LEU HG H 1.562 0.02 1 458 . 41 LEU CD1 C 22.050 0.3 2 459 . 41 LEU HD1 H 0.471 0.02 2 460 . 41 LEU CD2 C 26.230 0.3 2 461 . 41 LEU HD2 H 0.064 0.02 2 462 . 41 LEU C C 178.809 0.3 1 463 . 42 THR N N 116.100 0.2 1 464 . 42 THR H H 8.362 0.02 1 465 . 42 THR CA C 67.290 0.3 1 466 . 42 THR HA H 4.270 0.02 1 467 . 42 THR CB C 69.220 0.3 1 468 . 42 THR HB H 4.319 0.02 1 469 . 42 THR CG2 C 21.700 0.3 1 470 . 42 THR HG2 H 1.309 0.02 1 471 . 42 THR C C 177.913 0.3 1 472 . 43 GLN N N 124.240 0.2 1 473 . 43 GLN H H 8.505 0.02 1 474 . 43 GLN CA C 59.510 0.3 1 475 . 43 GLN HA H 4.048 0.02 1 476 . 43 GLN CB C 28.290 0.3 1 477 . 43 GLN HB3 H 2.313 0.02 1 478 . 43 GLN HB2 H 2.313 0.02 1 479 . 43 GLN CG C 33.953 0.3 1 480 . 43 GLN HG3 H 2.513 0.02 2 481 . 43 GLN HG2 H 2.368 0.02 2 482 . 43 GLN CD C 180.212 0.3 1 483 . 43 GLN NE2 N 111.005 0.2 1 484 . 43 GLN HE21 H 7.457 0.02 2 485 . 43 GLN HE22 H 6.801 0.02 2 486 . 43 GLN C C 178.633 0.3 1 487 . 44 VAL N N 110.590 0.2 1 488 . 44 VAL H H 7.852 0.02 1 489 . 44 VAL CA C 61.670 0.3 1 490 . 44 VAL HA H 4.350 0.02 1 491 . 44 VAL CB C 31.350 0.3 1 492 . 44 VAL HB H 2.433 0.02 1 493 . 44 VAL CG2 C 20.978 0.3 2 494 . 44 VAL HG2 H 0.798 0.02 2 495 . 44 VAL CG1 C 19.555 0.3 2 496 . 44 VAL HG1 H 0.852 0.02 2 497 . 44 VAL C C 175.959 0.3 1 498 . 45 GLY N N 108.750 0.2 1 499 . 45 GLY H H 7.797 0.02 1 500 . 45 GLY CA C 45.800 0.3 1 501 . 45 GLY HA3 H 3.851 0.02 2 502 . 45 GLY HA2 H 4.136 0.02 2 503 . 45 GLY C C 174.844 0.3 1 504 . 46 ALA N N 122.070 0.2 1 505 . 46 ALA H H 8.075 0.02 1 506 . 46 ALA CA C 51.520 0.3 1 507 . 46 ALA HA H 4.558 0.02 1 508 . 46 ALA CB C 20.650 0.3 1 509 . 46 ALA HB H 1.272 0.02 1 510 . 46 ALA C C 177.111 0.3 1 511 . 47 SER N N 117.620 0.2 1 512 . 47 SER H H 8.444 0.02 1 513 . 47 SER CA C 57.660 0.3 1 514 . 47 SER HA H 4.590 0.02 1 515 . 47 SER CB C 63.740 0.3 1 516 . 47 SER HB3 H 3.786 0.02 2 517 . 47 SER HB2 H 3.815 0.02 2 518 . 47 SER C C 173.767 0.3 1 519 . 48 TYR N N 118.610 0.2 1 520 . 48 TYR H H 7.829 0.02 1 521 . 48 TYR CA C 55.570 0.3 1 522 . 48 TYR HA H 5.199 0.02 1 523 . 48 TYR CB C 41.150 0.3 1 524 . 48 TYR HB3 H 2.399 0.02 2 525 . 48 TYR HB2 H 2.668 0.02 2 526 . 48 TYR CD1 C 134.014 0.3 1 527 . 48 TYR HD1 H 6.571 0.02 1 528 . 48 TYR CE1 C 118.003 0.3 1 529 . 48 TYR HE1 H 6.570 0.02 1 530 . 48 TYR CE2 C 118.003 0.3 1 531 . 48 TYR HE2 H 6.570 0.02 1 532 . 48 TYR CD2 C 134.014 0.3 1 533 . 48 TYR HD2 H 6.571 0.02 1 534 . 48 TYR C C 172.655 0.3 1 535 . 49 LYS N N 123.230 0.2 1 536 . 49 LYS H H 8.666 0.02 1 537 . 49 LYS CA C 54.380 0.3 1 538 . 49 LYS HA H 4.500 0.02 1 539 . 49 LYS CB C 35.610 0.3 1 540 . 49 LYS HB3 H 1.624 0.02 2 541 . 49 LYS HB2 H 1.714 0.02 2 542 . 49 LYS CG C 25.380 0.3 1 543 . 49 LYS HG3 H 1.358 0.02 2 544 . 49 LYS HG2 H 0.986 0.02 2 545 . 49 LYS CD C 29.670 0.3 1 546 . 49 LYS HD3 H 1.507 0.02 1 547 . 49 LYS HD2 H 1.507 0.02 1 548 . 49 LYS CE C 42.270 0.3 1 549 . 49 LYS HE3 H 2.848 0.02 2 550 . 49 LYS HE2 H 2.722 0.02 2 551 . 49 LYS C C 174.521 0.3 1 552 . 50 VAL N N 125.390 0.2 1 553 . 50 VAL H H 8.765 0.02 1 554 . 50 VAL CA C 60.580 0.3 1 555 . 50 VAL HA H 4.780 0.02 1 556 . 50 VAL CB C 33.910 0.3 1 557 . 50 VAL HB H 1.960 0.02 1 558 . 50 VAL CG2 C 22.520 0.3 2 559 . 50 VAL HG2 H 0.903 0.02 2 560 . 50 VAL CG1 C 23.210 0.3 2 561 . 50 VAL HG1 H 1.058 0.02 2 562 . 50 VAL C C 175.352 0.3 1 563 . 51 VAL N N 129.680 0.2 1 564 . 51 VAL H H 8.568 0.02 1 565 . 51 VAL CA C 61.090 0.3 1 566 . 51 VAL HA H 4.030 0.02 1 567 . 51 VAL CB C 32.903 0.3 1 568 . 51 VAL HB H 1.720 0.02 1 569 . 51 VAL CG2 C 21.463 0.3 2 570 . 51 VAL HG2 H 0.905 0.02 2 571 . 51 VAL CG1 C 19.497 0.3 2 572 . 51 VAL HG1 H 0.397 0.02 2 573 . 51 VAL C C 174.568 0.3 1 574 . 52 GLU N N 126.360 0.2 1 575 . 52 GLU H H 8.571 0.02 1 576 . 52 GLU CA C 53.300 0.3 1 577 . 52 GLU HA H 5.138 0.02 1 578 . 52 GLU CB C 26.880 0.3 1 579 . 52 GLU HB3 H 1.807 0.02 2 580 . 52 GLU HB2 H 2.041 0.02 2 581 . 52 GLU CG C 32.993 0.3 1 582 . 52 GLU HG3 H 2.094 0.02 1 583 . 52 GLU HG2 H 2.094 0.02 1 584 . 52 GLU C C 178.086 0.3 1 585 . 53 LEU N N 126.110 0.2 1 586 . 53 LEU H H 9.930 0.02 1 587 . 53 LEU CA C 58.250 0.3 1 588 . 53 LEU HA H 4.028 0.02 1 589 . 53 LEU CB C 42.170 0.3 1 590 . 53 LEU HB3 H 1.563 0.02 2 591 . 53 LEU HB2 H 1.837 0.02 2 592 . 53 LEU CG C 27.090 0.3 1 593 . 53 LEU HG H 2.246 0.02 1 594 . 53 LEU CD1 C 24.198 0.3 2 595 . 53 LEU HD1 H 1.110 0.02 2 596 . 53 LEU CD2 C 26.044 0.3 2 597 . 53 LEU HD2 H 0.908 0.02 2 598 . 53 LEU C C 178.410 0.3 1 599 . 54 ASP N N 111.490 0.2 1 600 . 54 ASP H H 9.807 0.02 1 601 . 54 ASP CA C 54.790 0.3 1 602 . 54 ASP HA H 4.645 0.02 1 603 . 54 ASP CB C 38.790 0.3 1 604 . 54 ASP HB3 H 2.690 0.02 2 605 . 54 ASP HB2 H 3.022 0.02 2 606 . 54 ASP C C 176.511 0.3 1 607 . 55 GLU N N 117.580 0.2 1 608 . 55 GLU H H 7.545 0.02 1 609 . 55 GLU CA C 56.400 0.3 1 610 . 55 GLU HA H 4.487 0.02 1 611 . 55 GLU CB C 30.520 0.3 1 612 . 55 GLU HB3 H 2.025 0.02 2 613 . 55 GLU HB2 H 2.242 0.02 2 614 . 55 GLU CG C 36.814 0.3 1 615 . 55 GLU HG3 H 2.100 0.02 2 616 . 55 GLU HG2 H 2.190 0.02 2 617 . 55 GLU C C 176.018 0.3 1 618 . 56 LEU N N 119.640 0.2 1 619 . 56 LEU H H 7.201 0.02 1 620 . 56 LEU CA C 53.880 0.3 1 621 . 56 LEU HA H 4.772 0.02 1 622 . 56 LEU CB C 43.570 0.3 1 623 . 56 LEU HB3 H 1.644 0.02 2 624 . 56 LEU HB2 H 1.810 0.02 2 625 . 56 LEU CG C 26.126 0.3 1 626 . 56 LEU HG H 1.934 0.02 1 627 . 56 LEU CD1 C 22.864 0.3 2 628 . 56 LEU HD1 H 0.915 0.02 2 629 . 56 LEU CD2 C 25.857 0.3 2 630 . 56 LEU HD2 H 0.833 0.02 2 631 . 56 LEU C C 179.369 0.3 1 632 . 57 SER N N 122.170 0.2 1 633 . 57 SER H H 9.434 0.02 1 634 . 57 SER CA C 61.250 0.3 1 635 . 57 SER HA H 4.248 0.02 1 636 . 57 SER CB C 62.370 0.3 1 637 . 57 SER HB3 H 3.990 0.02 1 638 . 57 SER HB2 H 3.990 0.02 1 639 . 57 SER C C 175.587 0.3 1 640 . 58 ASP N N 118.750 0.2 1 641 . 58 ASP H H 9.035 0.02 1 642 . 58 ASP CA C 52.080 0.3 1 643 . 58 ASP HA H 5.063 0.02 1 644 . 58 ASP CB C 38.310 0.3 1 645 . 58 ASP HB3 H 3.020 0.02 2 646 . 58 ASP HB2 H 2.528 0.02 2 647 . 58 ASP C C 177.109 0.3 1 648 . 59 GLY N N 108.050 0.2 1 649 . 59 GLY H H 7.970 0.02 1 650 . 59 GLY CA C 48.730 0.3 1 651 . 59 GLY HA3 H 4.805 0.02 2 652 . 59 GLY HA2 H 3.696 0.02 2 653 . 59 GLY C C 176.445 0.3 1 654 . 60 SER N N 116.930 0.2 1 655 . 60 SER H H 8.962 0.02 1 656 . 60 SER CA C 62.250 0.3 1 657 . 60 SER HA H 3.944 0.02 1 658 . 60 SER CB C 61.800 0.3 1 659 . 60 SER HB3 H 4.365 0.02 1 660 . 60 SER HB2 H 4.365 0.02 1 661 . 60 SER C C 177.621 0.3 1 662 . 61 GLN N N 123.770 0.2 1 663 . 61 GLN H H 8.232 0.02 1 664 . 61 GLN CA C 59.660 0.3 1 665 . 61 GLN HA H 4.124 0.02 1 666 . 61 GLN CB C 27.850 0.3 1 667 . 61 GLN HB3 H 1.962 0.02 2 668 . 61 GLN HB2 H 2.253 0.02 2 669 . 61 GLN CG C 34.677 0.3 1 670 . 61 GLN HG3 H 2.536 0.02 2 671 . 61 GLN HG2 H 2.416 0.02 2 672 . 61 GLN CD C 179.948 0.3 1 673 . 61 GLN NE2 N 111.469 0.2 1 674 . 61 GLN HE21 H 7.525 0.02 2 675 . 61 GLN HE22 H 6.956 0.02 2 676 . 61 GLN C C 179.458 0.3 1 677 . 62 LEU N N 120.990 0.2 1 678 . 62 LEU H H 8.543 0.02 1 679 . 62 LEU CA C 58.440 0.3 1 680 . 62 LEU HA H 4.038 0.02 1 681 . 62 LEU CB C 42.260 0.3 1 682 . 62 LEU HB3 H 1.218 0.02 2 683 . 62 LEU HB2 H 2.065 0.02 2 684 . 62 LEU CG C 26.400 0.3 1 685 . 62 LEU HG H 0.788 0.02 1 686 . 62 LEU CD1 C 27.250 0.3 1 687 . 62 LEU HD1 H 1.770 0.02 2 688 . 62 LEU CD2 C 24.090 0.3 2 689 . 62 LEU HD2 H 0.850 0.02 2 690 . 62 LEU C C 178.681 0.3 1 691 . 63 GLN N N 119.640 0.2 1 692 . 63 GLN H H 8.576 0.02 1 693 . 63 GLN CA C 60.102 0.3 1 694 . 63 GLN HA H 3.900 0.02 1 695 . 63 GLN CB C 28.260 0.3 1 696 . 63 GLN HB3 H 2.206 0.02 2 697 . 63 GLN HB2 H 2.284 0.02 2 698 . 63 GLN CG C 34.246 0.3 1 699 . 63 GLN HG3 H 2.386 0.02 1 700 . 63 GLN HG2 H 2.386 0.02 1 701 . 63 GLN CD C 179.205 0.3 1 702 . 63 GLN NE2 N 109.818 0.2 1 703 . 63 GLN HE21 H 7.355 0.02 2 704 . 63 GLN HE22 H 6.869 0.02 2 705 . 63 GLN C C 178.767 0.3 1 706 . 64 SER N N 115.550 0.2 1 707 . 64 SER H H 7.986 0.02 1 708 . 64 SER CA C 61.730 0.3 1 709 . 64 SER HA H 4.291 0.02 1 710 . 64 SER CB C 62.450 0.3 1 711 . 64 SER HB3 H 3.952 0.02 2 712 . 64 SER HB2 H 4.013 0.02 2 713 . 64 SER C C 177.177 0.3 1 714 . 65 ALA N N 125.650 0.2 1 715 . 65 ALA H H 8.385 0.02 1 716 . 65 ALA CA C 55.400 0.3 1 717 . 65 ALA HA H 4.185 0.02 1 718 . 65 ALA CB C 18.080 0.3 1 719 . 65 ALA HB H 1.469 0.02 1 720 . 65 ALA C C 179.734 0.3 1 721 . 66 LEU N N 118.520 0.2 1 722 . 66 LEU H H 8.750 0.02 1 723 . 66 LEU CA C 58.850 0.3 1 724 . 66 LEU HA H 4.125 0.02 1 725 . 66 LEU CB C 42.250 0.3 1 726 . 66 LEU HB3 H 1.295 0.02 2 727 . 66 LEU HB2 H 2.044 0.02 2 728 . 66 LEU CG C 26.811 0.3 1 729 . 66 LEU HG H 1.518 0.02 1 730 . 66 LEU CD1 C 23.430 0.3 2 731 . 66 LEU HD1 H 0.504 0.02 2 732 . 66 LEU CD2 C 24.840 0.3 2 733 . 66 LEU HD2 H 0.233 0.02 2 734 . 66 LEU C C 180.857 0.3 1 735 . 67 ALA N N 125.560 0.2 1 736 . 67 ALA H H 8.370 0.02 1 737 . 67 ALA CA C 55.100 0.3 1 738 . 67 ALA HA H 3.747 0.02 1 739 . 67 ALA CB C 18.080 0.3 1 740 . 67 ALA HB H 1.469 0.02 1 741 . 67 ALA C C 180.168 0.3 1 742 . 68 HIS N N 118.540 0.2 1 743 . 68 HIS H H 8.127 0.02 1 744 . 68 HIS CA C 59.410 0.3 1 745 . 68 HIS HA H 4.282 0.02 1 746 . 68 HIS CB C 30.200 0.3 1 747 . 68 HIS HB3 H 3.304 0.02 2 748 . 68 HIS HB2 H 3.366 0.02 2 749 . 68 HIS CD2 C 120.485 0.3 1 750 . 68 HIS HD2 H 7.022 0.02 1 751 . 68 HIS CE1 C 138.420 0.3 1 752 . 68 HIS HE1 H 7.994 0.02 1 753 . 68 HIS C C 176.823 0.3 1 754 . 69 TRP N N 118.150 0.2 1 755 . 69 TRP H H 8.729 0.02 1 756 . 69 TRP CA C 57.810 0.3 1 757 . 69 TRP HA H 4.826 0.02 1 758 . 69 TRP CB C 30.910 0.3 1 759 . 69 TRP HB3 H 3.350 0.02 2 760 . 69 TRP HB2 H 3.420 0.02 2 761 . 69 TRP CD1 C 125.907 0.3 1 762 . 69 TRP HD1 H 7.337 0.02 1 763 . 69 TRP NE1 N 128.905 0.2 1 764 . 69 TRP HE1 H 10.328 0.02 1 765 . 69 TRP CZ2 C 114.900 0.3 1 766 . 69 TRP HZ2 H 7.678 0.02 1 767 . 69 TRP CH2 C 125.880 0.3 1 768 . 69 TRP HH2 H 7.010 0.02 1 769 . 69 TRP CZ3 C 122.006 0.3 1 770 . 69 TRP HZ3 H 6.455 0.02 1 771 . 69 TRP CE3 C 119.266 0.3 1 772 . 69 TRP HE3 H 7.160 0.02 1 773 . 69 TRP C C 177.409 0.3 1 774 . 70 THR N N 104.640 0.2 1 775 . 70 THR H H 8.395 0.02 1 776 . 70 THR CA C 62.120 0.3 1 777 . 70 THR HA H 4.145 0.02 1 778 . 70 THR CB C 72.150 0.3 1 779 . 70 THR HB H 4.061 0.02 1 780 . 70 THR CG2 C 21.178 0.3 1 781 . 70 THR HG2 H 0.562 0.02 1 782 . 70 THR C C 175.823 0.3 1 783 . 71 GLY N N 111.210 0.2 1 784 . 71 GLY H H 7.647 0.02 1 785 . 71 GLY CA C 45.650 0.3 1 786 . 71 GLY HA3 H 3.813 0.02 2 787 . 71 GLY HA2 H 4.272 0.02 2 788 . 71 GLY C C 172.904 0.3 1 789 . 72 ARG N N 121.150 0.2 1 790 . 72 ARG H H 7.701 0.02 1 791 . 72 ARG CA C 55.150 0.3 1 792 . 72 ARG HA H 4.521 0.02 1 793 . 72 ARG CB C 31.490 0.3 1 794 . 72 ARG HB3 H 1.520 0.02 2 795 . 72 ARG HB2 H 1.606 0.02 2 796 . 72 ARG CG C 27.152 0.3 1 797 . 72 ARG HG3 H 1.383 0.02 2 798 . 72 ARG HG2 H 1.472 0.02 2 799 . 72 ARG CD C 42.569 0.3 1 800 . 72 ARG HD3 H 2.824 0.02 2 801 . 72 ARG HD2 H 3.129 0.02 2 802 . 72 ARG NE N 82.604 0.2 1 803 . 72 ARG HE H 7.314 0.02 1 804 . 72 ARG C C 175.193 0.3 1 805 . 73 GLY N N 114.240 0.2 1 806 . 73 GLY H H 9.049 0.02 1 807 . 73 GLY CA C 45.190 0.3 1 808 . 73 GLY HA3 H 3.686 0.02 2 809 . 73 GLY HA2 H 4.209 0.02 2 810 . 73 GLY C C 173.097 0.3 1 811 . 74 THR N N 108.330 0.2 1 812 . 74 THR H H 6.880 0.02 1 813 . 74 THR CA C 59.430 0.3 1 814 . 74 THR HA H 4.474 0.02 1 815 . 74 THR CB C 71.200 0.3 1 816 . 74 THR HB H 4.314 0.02 1 817 . 74 THR CG2 C 21.495 0.3 1 818 . 74 THR HG2 H 1.156 0.02 1 819 . 74 THR C C 174.174 0.3 1 820 . 75 VAL N N 112.100 0.2 1 821 . 75 VAL H H 8.093 0.02 1 822 . 75 VAL CA C 58.450 0.3 1 823 . 75 VAL HA H 4.297 0.02 1 824 . 75 VAL CB C 32.070 0.3 1 825 . 75 VAL HB H 2.292 0.02 1 826 . 75 VAL CG2 C 22.321 0.3 2 827 . 75 VAL HG2 H 0.820 0.02 2 828 . 75 VAL CG1 C 18.096 0.3 2 829 . 75 VAL HG1 H 0.880 0.02 2 830 . 75 VAL C C 172.679 0.3 1 831 . 76 PRO CA C 61.386 0.3 1 832 . 76 PRO HA H 5.411 0.02 1 833 . 76 PRO CB C 35.420 0.3 1 834 . 76 PRO HB3 H 1.784 0.02 2 835 . 76 PRO HB2 H 2.821 0.02 2 836 . 76 PRO CG C 25.030 0.3 1 837 . 76 PRO HG3 H 1.823 0.02 1 838 . 76 PRO HG2 H 1.823 0.02 1 839 . 76 PRO CD C 50.650 0.3 1 840 . 76 PRO HD3 H 3.964 0.02 2 841 . 76 PRO HD2 H 3.581 0.02 2 842 . 76 PRO C C 176.153 0.3 1 843 . 77 ASN N N 122.360 0.2 1 844 . 77 ASN H H 8.688 0.02 1 845 . 77 ASN CA C 52.850 0.3 1 846 . 77 ASN HA H 4.929 0.02 1 847 . 77 ASN CB C 40.840 0.3 1 848 . 77 ASN HB3 H 2.732 0.02 2 849 . 77 ASN HB2 H 3.255 0.02 2 850 . 77 ASN CG C 175.394 0.3 1 851 . 77 ASN ND2 N 106.042 0.2 1 852 . 77 ASN HD21 H 7.692 0.02 2 853 . 77 ASN HD22 H 5.921 0.02 2 854 . 77 ASN C C 174.598 0.3 1 855 . 78 VAL N N 126.330 0.2 1 856 . 78 VAL H H 9.026 0.02 1 857 . 78 VAL CA C 63.030 0.3 1 858 . 78 VAL HA H 4.844 0.02 1 859 . 78 VAL CB C 33.300 0.3 1 860 . 78 VAL HB H 1.919 0.02 1 861 . 78 VAL CG2 C 20.880 0.3 2 862 . 78 VAL HG2 H 0.730 0.02 2 863 . 78 VAL CG1 C 23.100 0.3 2 864 . 78 VAL HG1 H 0.959 0.02 2 865 . 78 VAL C C 173.942 0.3 1 866 . 79 PHE N N 129.260 0.2 1 867 . 79 PHE H H 9.765 0.02 1 868 . 79 PHE CA C 56.570 0.3 1 869 . 79 PHE HA H 5.228 0.02 1 870 . 79 PHE CB C 42.730 0.3 1 871 . 79 PHE HB3 H 2.634 0.02 2 872 . 79 PHE HB2 H 3.260 0.02 2 873 . 79 PHE CD1 C 131.450 0.3 1 874 . 79 PHE HD1 H 7.075 0.02 1 875 . 79 PHE CE1 C 131.010 0.3 1 876 . 79 PHE HE1 H 6.897 0.02 1 877 . 79 PHE CZ C 129.468 0.3 1 878 . 79 PHE HZ H 6.316 0.02 1 879 . 79 PHE CE2 C 131.010 0.3 1 880 . 79 PHE HE2 H 6.897 0.02 1 881 . 79 PHE CD2 C 131.450 0.3 1 882 . 79 PHE HD2 H 7.075 0.02 1 883 . 79 PHE C C 174.717 0.3 1 884 . 80 ILE N N 118.150 0.2 1 885 . 80 ILE H H 8.704 0.02 1 886 . 80 ILE CA C 60.740 0.3 1 887 . 80 ILE HA H 5.084 0.02 1 888 . 80 ILE CB C 41.250 0.3 1 889 . 80 ILE HB H 1.622 0.02 1 890 . 80 ILE CG1 C 27.688 0.3 1 891 . 80 ILE HG13 H 1.539 0.02 4 892 . 80 ILE HG12 H 1.120 0.02 2 893 . 80 ILE CD1 C 14.038 0.3 1 894 . 80 ILE HD1 H 0.689 0.02 1 895 . 80 ILE CG2 C 17.821 0.3 1 896 . 80 ILE HG2 H 0.789 0.02 1 897 . 80 ILE C C 178.418 0.3 1 898 . 81 GLY N N 120.590 0.2 1 899 . 81 GLY H H 10.514 0.02 1 900 . 81 GLY CA C 46.990 0.3 1 901 . 81 GLY HA3 H 3.993 0.02 2 902 . 81 GLY HA2 H 4.205 0.02 2 903 . 81 GLY C C 176.264 0.3 1 904 . 82 GLY N N 106.280 0.2 1 905 . 82 GLY H H 9.556 0.02 1 906 . 82 GLY CA C 45.110 0.3 1 907 . 82 GLY HA3 H 3.620 0.02 2 908 . 82 GLY HA2 H 4.309 0.02 2 909 . 82 GLY C C 173.181 0.3 1 910 . 83 LYS N N 120.370 0.2 1 911 . 83 LYS H H 7.844 0.02 1 912 . 83 LYS CA C 54.330 0.3 1 913 . 83 LYS HA H 4.706 0.02 1 914 . 83 LYS CB C 33.940 0.3 1 915 . 83 LYS HB3 H 1.863 0.02 1 916 . 83 LYS HB2 H 1.863 0.02 1 917 . 83 LYS CG C 24.834 0.3 1 918 . 83 LYS HG3 H 1.481 0.02 1 919 . 83 LYS HG2 H 1.481 0.02 1 920 . 83 LYS CD C 29.040 0.3 1 921 . 83 LYS HD3 H 1.728 0.02 1 922 . 83 LYS HD2 H 1.728 0.02 1 923 . 83 LYS CE C 42.300 0.3 1 924 . 83 LYS HE3 H 3.062 0.02 1 925 . 83 LYS HE2 H 3.062 0.02 1 926 . 83 LYS C C 175.375 0.3 1 927 . 84 GLN N N 124.500 0.2 1 928 . 84 GLN H H 8.711 0.02 1 929 . 84 GLN CA C 57.240 0.3 1 930 . 84 GLN HA H 2.802 0.02 1 931 . 84 GLN CB C 27.090 0.3 1 932 . 84 GLN HB3 H 1.184 0.02 2 933 . 84 GLN HB2 H 1.670 0.02 2 934 . 84 GLN CG C 33.270 0.3 1 935 . 84 GLN HG3 H 1.781 0.02 2 936 . 84 GLN HG2 H 1.565 0.02 2 937 . 84 GLN CD C 178.724 0.3 1 938 . 84 GLN NE2 N 108.748 0.2 1 939 . 84 GLN HE21 H 7.264 0.02 2 940 . 84 GLN HE22 H 6.636 0.02 2 941 . 84 GLN C C 175.400 0.3 1 942 . 85 ILE N N 125.950 0.2 1 943 . 85 ILE H H 8.873 0.02 1 944 . 85 ILE CA C 59.300 0.3 1 945 . 85 ILE HA H 4.252 0.02 1 946 . 85 ILE CB C 36.850 0.3 1 947 . 85 ILE HB H 1.754 0.02 1 948 . 85 ILE CG1 C 27.034 0.3 1 949 . 85 ILE HG13 H 1.710 0.02 4 950 . 85 ILE HG12 H 1.059 0.02 4 951 . 85 ILE CD1 C 9.380 0.3 1 952 . 85 ILE HD1 H 0.649 0.02 1 953 . 85 ILE CG2 C 17.030 0.3 1 954 . 85 ILE HG2 H 0.637 0.02 1 955 . 85 ILE C C 175.690 0.3 1 956 . 86 GLY N N 103.790 0.2 1 957 . 86 GLY H H 7.221 0.02 1 958 . 86 GLY CA C 44.600 0.3 1 959 . 86 GLY HA3 H 3.540 0.02 2 960 . 86 GLY HA2 H 4.465 0.02 2 961 . 86 GLY C C 171.908 0.3 1 962 . 87 GLY N N 107.330 0.2 1 963 . 87 GLY H H 7.909 0.02 1 964 . 87 GLY CA C 43.940 0.3 1 965 . 87 GLY HA3 H 3.593 0.02 2 966 . 87 GLY HA2 H 4.612 0.02 2 967 . 87 GLY C C 173.351 0.3 1 968 . 88 CYS N N 118.270 0.2 1 969 . 88 CYS H H 8.624 0.02 1 970 . 88 CYS CA C 62.770 0.3 1 971 . 88 CYS HA H 3.697 0.02 1 972 . 88 CYS CB C 27.050 0.3 1 973 . 88 CYS HB3 H 2.511 0.02 2 974 . 88 CYS HB2 H 3.127 0.02 2 975 . 88 CYS C C 175.230 0.3 1 976 . 89 ASP N N 115.790 0.2 1 977 . 89 ASP H H 8.466 0.02 1 978 . 89 ASP CA C 57.170 0.3 1 979 . 89 ASP HA H 4.249 0.02 1 980 . 89 ASP CB C 38.810 0.3 1 981 . 89 ASP HB3 H 2.610 0.02 2 982 . 89 ASP HB2 H 2.710 0.02 2 983 . 89 ASP C C 178.557 0.3 1 984 . 90 THR N N 116.480 0.2 1 985 . 90 THR H H 7.892 0.02 1 986 . 90 THR CA C 66.680 0.3 1 987 . 90 THR HA H 3.935 0.02 1 988 . 90 THR CB C 68.750 0.3 1 989 . 90 THR HB H 3.822 0.02 1 990 . 90 THR CG2 C 22.591 0.3 1 991 . 90 THR HG2 H 1.207 0.02 1 992 . 90 THR C C 176.403 0.3 1 993 . 91 VAL N N 120.320 0.2 1 994 . 91 VAL H H 7.786 0.02 1 995 . 91 VAL CA C 67.810 0.3 1 996 . 91 VAL HA H 3.298 0.02 1 997 . 91 VAL CB C 31.490 0.3 1 998 . 91 VAL HB H 2.081 0.02 1 999 . 91 VAL CG2 C 23.144 0.3 2 1000 . 91 VAL HG2 H 0.827 0.02 2 1001 . 91 VAL CG1 C 22.032 0.3 2 1002 . 91 VAL HG1 H 0.815 0.02 2 1003 . 91 VAL C C 176.934 0.3 1 1004 . 92 VAL N N 119.450 0.2 1 1005 . 92 VAL H H 8.403 0.02 1 1006 . 92 VAL CA C 67.310 0.3 1 1007 . 92 VAL HA H 3.515 0.02 1 1008 . 92 VAL CB C 31.690 0.3 1 1009 . 92 VAL HB H 2.158 0.02 1 1010 . 92 VAL CG2 C 23.105 0.3 2 1011 . 92 VAL HG2 H 1.021 0.02 2 1012 . 92 VAL CG1 C 21.165 0.3 2 1013 . 92 VAL HG1 H 0.948 0.02 2 1014 . 92 VAL C C 178.809 0.3 1 1015 . 93 GLU N N 120.670 0.2 1 1016 . 93 GLU H H 8.368 0.02 1 1017 . 93 GLU CA C 59.630 0.3 1 1018 . 93 GLU HA H 4.076 0.02 1 1019 . 93 GLU CB C 29.340 0.3 1 1020 . 93 GLU HB3 H 2.086 0.02 2 1021 . 93 GLU HB2 H 2.147 0.02 2 1022 . 93 GLU CG C 36.654 0.3 1 1023 . 93 GLU HG3 H 2.217 0.02 2 1024 . 93 GLU HG2 H 2.362 0.02 2 1025 . 93 GLU C C 179.155 0.3 1 1026 . 94 LYS N N 116.980 0.2 1 1027 . 94 LYS H H 8.353 0.02 1 1028 . 94 LYS CA C 59.800 0.3 1 1029 . 94 LYS HA H 3.996 0.02 1 1030 . 94 LYS CB C 32.360 0.3 1 1031 . 94 LYS HB3 H 1.425 0.02 2 1032 . 94 LYS HB2 H 2.028 0.02 2 1033 . 94 LYS CG C 25.427 0.3 1 1034 . 94 LYS HG3 H 1.600 0.02 1 1035 . 94 LYS HG2 H 1.600 0.02 1 1036 . 94 LYS CD C 29.367 0.3 1 1037 . 94 LYS HD3 H 1.531 0.02 2 1038 . 94 LYS HD2 H 1.403 0.02 2 1039 . 94 LYS CE C 41.450 0.3 1 1040 . 94 LYS HE3 H 2.851 0.02 2 1041 . 94 LYS HE2 H 2.820 0.02 2 1042 . 94 LYS C C 179.540 0.3 1 1043 . 95 HIS N N 120.400 0.2 1 1044 . 95 HIS H H 8.404 0.02 1 1045 . 95 HIS CA C 59.410 0.3 1 1046 . 95 HIS HA H 4.764 0.02 1 1047 . 95 HIS CB C 31.110 0.3 1 1048 . 95 HIS HB3 H 3.403 0.02 2 1049 . 95 HIS HB2 H 3.029 0.02 2 1050 . 95 HIS CD2 C 117.500 0.3 1 1051 . 95 HIS HD2 H 6.961 0.02 1 1052 . 95 HIS CE1 C 139.033 0.3 1 1053 . 95 HIS HE1 H 7.630 0.02 1 1054 . 95 HIS C C 179.634 0.3 1 1055 . 96 GLN N N 121.640 0.2 1 1056 . 96 GLN H H 8.588 0.02 1 1057 . 96 GLN CA C 58.860 0.3 1 1058 . 96 GLN HA H 3.893 0.02 1 1059 . 96 GLN CB C 28.090 0.3 1 1060 . 96 GLN HB3 H 2.170 0.02 2 1061 . 96 GLN HB2 H 2.317 0.02 2 1062 . 96 GLN CG C 34.092 0.3 1 1063 . 96 GLN HG3 H 2.612 0.02 2 1064 . 96 GLN HG2 H 2.467 0.02 2 1065 . 96 GLN CD C 178.543 0.3 1 1066 . 96 GLN NE2 N 111.222 0.2 1 1067 . 96 GLN HE21 H 6.830 0.02 2 1068 . 96 GLN HE22 H 7.450 0.02 2 1069 . 96 GLN C C 177.791 0.3 1 1070 . 97 ARG N N 115.820 0.2 1 1071 . 97 ARG H H 7.485 0.02 1 1072 . 97 ARG CA C 56.220 0.3 1 1073 . 97 ARG HA H 4.324 0.02 1 1074 . 97 ARG CB C 30.800 0.3 1 1075 . 97 ARG HB3 H 1.639 0.02 2 1076 . 97 ARG HB2 H 2.126 0.02 2 1077 . 97 ARG CG C 27.810 0.3 1 1078 . 97 ARG HG3 H 1.808 0.02 2 1079 . 97 ARG HG2 H 1.600 0.02 2 1080 . 97 ARG CD C 43.740 0.3 1 1081 . 97 ARG HD3 H 3.146 0.02 1 1082 . 97 ARG HD2 H 3.146 0.02 1 1083 . 97 ARG NE N 84.742 0.2 1 1084 . 97 ARG HE H 7.565 0.02 1 1085 . 97 ARG C C 175.209 0.3 1 1086 . 98 ASN N N 114.680 0.2 1 1087 . 98 ASN H H 8.186 0.02 1 1088 . 98 ASN CA C 54.970 0.3 1 1089 . 98 ASN HA H 4.657 0.02 1 1090 . 98 ASN CB C 36.650 0.3 1 1091 . 98 ASN HB3 H 2.951 0.02 2 1092 . 98 ASN HB2 H 3.098 0.02 2 1093 . 98 ASN CG C 178.785 0.3 1 1094 . 98 ASN ND2 N 113.910 0.2 1 1095 . 98 ASN HD21 H 7.646 0.02 2 1096 . 98 ASN HD22 H 6.900 0.02 2 1097 . 98 ASN C C 174.922 0.3 1 1098 . 99 GLU N N 112.980 0.2 1 1099 . 99 GLU H H 8.613 0.02 1 1100 . 99 GLU CA C 55.860 0.3 1 1101 . 99 GLU HA H 4.355 0.02 1 1102 . 99 GLU CB C 32.060 0.3 1 1103 . 99 GLU HB3 H 1.873 0.02 2 1104 . 99 GLU HB2 H 2.152 0.02 2 1105 . 99 GLU CG C 36.093 0.3 1 1106 . 99 GLU HG3 H 2.283 0.02 1 1107 . 99 GLU HG2 H 2.283 0.02 1 1108 . 99 GLU C C 177.386 0.3 1 1109 . 100 LEU N N 123.190 0.2 1 1110 . 100 LEU H H 7.902 0.02 1 1111 . 100 LEU CA C 57.210 0.3 1 1112 . 100 LEU HA H 4.257 0.02 1 1113 . 100 LEU CB C 42.640 0.3 1 1114 . 100 LEU HB3 H 1.215 0.02 2 1115 . 100 LEU HB2 H 2.231 0.02 2 1116 . 100 LEU CG C 27.024 0.3 1 1117 . 100 LEU HG H 1.493 0.02 1 1118 . 100 LEU CD1 C 22.853 0.3 2 1119 . 100 LEU HD1 H 0.825 0.02 2 1120 . 100 LEU CD2 C 26.151 0.3 2 1121 . 100 LEU HD2 H 0.763 0.02 2 1122 . 100 LEU C C 177.437 0.3 1 1123 . 101 LEU N N 121.530 0.2 1 1124 . 101 LEU H H 9.737 0.02 1 1125 . 101 LEU CA C 60.020 0.3 1 1126 . 101 LEU HA H 4.149 0.02 1 1127 . 101 LEU CB C 38.840 0.3 1 1128 . 101 LEU HB3 H 1.780 0.02 1 1129 . 101 LEU HB2 H 1.780 0.02 1 1130 . 101 LEU CG C 28.190 0.3 1 1131 . 101 LEU HG H 1.780 0.02 1 1132 . 101 LEU CD1 C 24.280 0.3 1 1133 . 101 LEU HD1 H 0.992 0.02 2 1134 . 101 LEU CD2 C 24.280 0.3 1 1135 . 101 LEU HD2 H 1.072 0.02 2 1136 . 101 LEU C C 176.237 0.3 1 1137 . 102 PRO CA C 66.447 0.3 1 1138 . 102 PRO HA H 4.319 0.02 1 1139 . 102 PRO CB C 31.190 0.3 1 1140 . 102 PRO HB3 H 1.790 0.02 2 1141 . 102 PRO HB2 H 2.395 0.02 2 1142 . 102 PRO CG C 28.233 0.3 1 1143 . 102 PRO HG3 H 2.143 0.02 2 1144 . 102 PRO HG2 H 1.984 0.02 2 1145 . 102 PRO CD C 50.021 0.3 1 1146 . 102 PRO HD3 H 3.562 0.02 2 1147 . 102 PRO HD2 H 3.267 0.02 2 1148 . 102 PRO C C 179.147 0.3 1 1149 . 103 LEU N N 115.440 0.2 1 1150 . 103 LEU H H 6.824 0.02 1 1151 . 103 LEU CA C 57.650 0.3 1 1152 . 103 LEU HA H 4.173 0.02 1 1153 . 103 LEU CB C 42.430 0.3 1 1154 . 103 LEU HB3 H 1.495 0.02 2 1155 . 103 LEU HB2 H 2.123 0.02 2 1156 . 103 LEU CG C 26.530 0.3 1 1157 . 103 LEU HG H 1.955 0.02 1 1158 . 103 LEU CD1 C 22.845 0.3 2 1159 . 103 LEU HD1 H 0.911 0.02 2 1160 . 103 LEU CD2 C 25.697 0.3 2 1161 . 103 LEU HD2 H 0.927 0.02 2 1162 . 103 LEU C C 180.444 0.3 1 1163 . 104 LEU N N 119.250 0.2 1 1164 . 104 LEU H H 7.984 0.02 1 1165 . 104 LEU CA C 57.610 0.3 1 1166 . 104 LEU HA H 3.887 0.02 1 1167 . 104 LEU CB C 41.660 0.3 1 1168 . 104 LEU HB3 H 1.426 0.02 2 1169 . 104 LEU HB2 H 2.148 0.02 2 1170 . 104 LEU CG C 26.682 0.3 1 1171 . 104 LEU HG H 0.723 0.02 1 1172 . 104 LEU CD1 C 24.248 0.3 2 1173 . 104 LEU HD1 H 0.723 0.02 2 1174 . 104 LEU CD2 C 26.450 0.3 1 1175 . 104 LEU HD2 H 1.781 0.02 2 1176 . 104 LEU C C 179.353 0.3 1 1177 . 105 GLN N N 119.710 0.2 1 1178 . 105 GLN H H 8.727 0.02 1 1179 . 105 GLN CA C 58.680 0.3 1 1180 . 105 GLN HA H 4.106 0.02 1 1181 . 105 GLN CB C 28.160 0.3 1 1182 . 105 GLN HB3 H 2.061 0.02 2 1183 . 105 GLN HB2 H 2.178 0.02 2 1184 . 105 GLN CG C 34.214 0.3 1 1185 . 105 GLN HG3 H 2.458 0.02 2 1186 . 105 GLN HG2 H 2.391 0.02 2 1187 . 105 GLN CD C 179.958 0.3 1 1188 . 105 GLN NE2 N 111.104 0.2 1 1189 . 105 GLN HE21 H 7.527 0.02 2 1190 . 105 GLN HE22 H 6.864 0.02 2 1191 . 105 GLN C C 179.727 0.3 1 1192 . 106 ASP N N 120.860 0.2 1 1193 . 106 ASP H H 8.118 0.02 1 1194 . 106 ASP CA C 57.040 0.3 1 1195 . 106 ASP HA H 4.488 0.02 1 1196 . 106 ASP CB C 40.920 0.3 1 1197 . 106 ASP HB3 H 2.713 0.02 2 1198 . 106 ASP HB2 H 2.779 0.02 2 1199 . 106 ASP C C 177.696 0.3 1 1200 . 107 ALA N N 120.130 0.2 1 1201 . 107 ALA H H 7.543 0.02 1 1202 . 107 ALA CA C 53.280 0.3 1 1203 . 107 ALA HA H 4.338 0.02 1 1204 . 107 ALA CB C 19.090 0.3 1 1205 . 107 ALA HB H 1.494 0.02 1 1206 . 107 ALA C C 177.677 0.3 1 1207 . 108 ALA N N 118.830 0.2 1 1208 . 108 ALA H H 7.928 0.02 1 1209 . 108 ALA CA C 53.490 0.3 1 1210 . 108 ALA HA H 4.221 0.02 1 1211 . 108 ALA CB C 17.590 0.3 1 1212 . 108 ALA HB H 1.532 0.02 1 1213 . 108 ALA C C 178.150 0.3 1 1214 . 109 ALA N N 119.390 0.2 1 1215 . 109 ALA H H 8.090 0.02 1 1216 . 109 ALA CA C 53.320 0.3 1 1217 . 109 ALA HA H 4.392 0.02 1 1218 . 109 ALA CB C 20.150 0.3 1 1219 . 109 ALA HB H 1.544 0.02 1 1220 . 109 ALA C C 178.203 0.3 1 1221 . 110 THR N N 109.440 0.2 1 1222 . 110 THR H H 7.696 0.02 1 1223 . 110 THR CA C 61.460 0.3 1 1224 . 110 THR HA H 4.423 0.02 1 1225 . 110 THR CB C 69.800 0.3 1 1226 . 110 THR HB H 4.319 0.02 1 1227 . 110 THR CG2 C 21.751 0.3 1 1228 . 110 THR HG2 H 1.129 0.02 1 1229 . 110 THR C C 174.462 0.3 1 1230 . 111 ALA N N 124.960 0.2 1 1231 . 111 ALA H H 8.026 0.02 1 1232 . 111 ALA CA C 52.670 0.3 1 1233 . 111 ALA HA H 4.302 0.02 1 1234 . 111 ALA CB C 19.310 0.3 1 1235 . 111 ALA HB H 1.412 0.02 1 1236 . 111 ALA C C 177.702 0.3 1 1237 . 112 LYS N N 120.450 0.2 1 1238 . 112 LYS H H 8.253 0.02 1 1239 . 112 LYS CA C 56.330 0.3 1 1240 . 112 LYS HA H 4.272 0.02 1 1241 . 112 LYS CB C 33.120 0.3 1 1242 . 112 LYS HB3 H 1.750 0.02 2 1243 . 112 LYS HB2 H 1.800 0.02 2 1244 . 112 LYS CG C 24.750 0.3 1 1245 . 112 LYS HG3 H 1.439 0.02 1 1246 . 112 LYS HG2 H 1.439 0.02 1 1247 . 112 LYS CD C 29.213 0.3 1 1248 . 112 LYS HD3 H 1.687 0.02 1 1249 . 112 LYS HD2 H 1.687 0.02 1 1250 . 112 LYS CE C 42.148 0.3 1 1251 . 112 LYS HE3 H 3.001 0.02 1 1252 . 112 LYS HE2 H 3.001 0.02 1 1253 . 112 LYS C C 176.153 0.3 1 1254 . 113 ASN N N 121.043 0.2 1 1255 . 113 ASN H H 8.454 0.02 1 1256 . 113 ASN CA C 51.368 0.3 1 1257 . 113 ASN HA H 4.956 0.02 1 1258 . 113 ASN CB C 38.858 0.3 1 1259 . 113 ASN HB3 H 2.846 0.02 2 1260 . 113 ASN HB2 H 2.722 0.02 2 1261 . 113 ASN CG C 177.017 0.3 1 1262 . 113 ASN ND2 N 113.150 0.2 1 1263 . 113 ASN HD21 H 7.692 0.02 2 1264 . 113 ASN HD22 H 7.030 0.02 2 1265 . 114 PRO CA C 63.572 0.3 1 1266 . 114 PRO HA H 4.395 0.02 1 1267 . 114 PRO CB C 32.190 0.3 1 1268 . 114 PRO HB3 H 2.307 0.02 2 1269 . 114 PRO HB2 H 1.970 0.02 2 1270 . 114 PRO CG C 27.371 0.3 1 1271 . 114 PRO HG3 H 2.024 0.02 1 1272 . 114 PRO HG2 H 2.024 0.02 1 1273 . 114 PRO CD C 50.758 0.3 1 1274 . 114 PRO HD3 H 3.822 0.02 2 1275 . 114 PRO HD2 H 3.745 0.02 2 1276 . 114 PRO C C 176.697 0.3 1 1277 . 115 ALA N N 123.017 0.2 1 1278 . 115 ALA H H 8.297 0.02 1 1279 . 115 ALA CA C 52.497 0.3 1 1280 . 115 ALA HA H 4.289 0.02 1 1281 . 115 ALA CB C 19.116 0.3 1 1282 . 115 ALA HB H 1.384 0.02 1 1283 . 115 ALA C C 177.539 0.3 1 1284 . 116 GLN N N 119.890 0.2 1 1285 . 116 GLN H H 8.185 0.02 1 1286 . 116 GLN CA C 55.680 0.3 1 1287 . 116 GLN HA H 4.325 0.02 1 1288 . 116 GLN CB C 29.670 0.3 1 1289 . 116 GLN HB3 H 1.993 0.02 2 1290 . 116 GLN HB2 H 2.132 0.02 2 1291 . 116 GLN CG C 33.861 0.3 1 1292 . 116 GLN HG3 H 2.361 0.02 1 1293 . 116 GLN HG2 H 2.361 0.02 1 1294 . 116 GLN CD C 175.393 0.3 1 1295 . 116 GLN NE2 N 113.090 0.2 1 1296 . 116 GLN HE21 H 6.894 0.02 2 1297 . 116 GLN HE22 H 7.679 0.02 2 1298 . 116 GLN C C 174.848 0.3 1 1299 . 117 LEU N N 130.180 0.2 1 1300 . 117 LEU H H 7.951 0.02 1 1301 . 117 LEU CA C 56.780 0.3 1 1302 . 117 LEU HA H 4.180 0.02 1 1303 . 117 LEU CB C 43.280 0.3 1 1304 . 117 LEU HB3 H 1.590 0.02 1 1305 . 117 LEU HB2 H 1.590 0.02 1 1306 . 117 LEU CG C 27.340 0.3 1 1307 . 117 LEU HG H 1.592 0.02 1 1308 . 117 LEU CD1 C 25.229 0.3 2 1309 . 117 LEU HD1 H 0.904 0.02 2 1310 . 117 LEU CD2 C 23.547 0.3 2 1311 . 117 LEU HD2 H 0.856 0.02 2 1312 . 117 LEU C C 170.565 0.3 1 stop_ save_