data_5843 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of At3g17210 ; _BMRB_accession_number 5843 _BMRB_flat_file_name bmr5843.str _Entry_type new _Submission_date 2003-06-25 _Accession_date 2003-06-25 _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 Volkman B. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 636 "13C chemical shifts" 493 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-13 update BMRB 'added time domain data' 2003-08-07 update author 'update cs table and system to dimer' 2003-07-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Structure of the hypothetical protein At3g17210 from Arabidopsis thaliana ; _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 Lytle Betsy L. . 2 Peterson Francis C. . 3 Kjer Kelly L. . 4 Frederick Ronnie O. . 5 Zhao Qin . . 6 Thao Sandy . . 7 Bingman Craig . . 8 Johnson Kenneth A. . 9 Phillips Georage N. . 10 Volkman Brian F. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 28 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 397 _Page_last 400 _Year 2004 _Details . loop_ _Keyword 'unknown function' stop_ save_ ################################## # Molecular system description # ################################## save_system_hypothetical_protein_At3g17210 _Saveframe_category molecular_system _Mol_system_name 'expressed protein: At3g17210.1' _Abbreviation_common 'hypothetical protein At3g17210' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hypothetical protein At3g17210, chain 1' $hypothetical_protein_At3g17210 'hypothetical protein At3g17210, chain 2' $hypothetical_protein_At3g17210 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'hypothetical protein At3g17210, chain 1' 1 'hypothetical protein At3g17210, chain 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hypothetical_protein_At3g17210 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'expressed protein At3g17210.1' _Abbreviation_common At3g17210 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; GSHMEEAKGPVKHVLLASFK DGVSPEKIEELIKGYANLVN LIEPMKAFHWGKDVSIENLH QGYTHIFESTFESKEAVAEY IAHPAHVEFATIFLGSLDKV LVIDYKPTSVSL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLU 6 GLU 7 ALA 8 LYS 9 GLY 10 PRO 11 VAL 12 LYS 13 HIS 14 VAL 15 LEU 16 LEU 17 ALA 18 SER 19 PHE 20 LYS 21 ASP 22 GLY 23 VAL 24 SER 25 PRO 26 GLU 27 LYS 28 ILE 29 GLU 30 GLU 31 LEU 32 ILE 33 LYS 34 GLY 35 TYR 36 ALA 37 ASN 38 LEU 39 VAL 40 ASN 41 LEU 42 ILE 43 GLU 44 PRO 45 MET 46 LYS 47 ALA 48 PHE 49 HIS 50 TRP 51 GLY 52 LYS 53 ASP 54 VAL 55 SER 56 ILE 57 GLU 58 ASN 59 LEU 60 HIS 61 GLN 62 GLY 63 TYR 64 THR 65 HIS 66 ILE 67 PHE 68 GLU 69 SER 70 THR 71 PHE 72 GLU 73 SER 74 LYS 75 GLU 76 ALA 77 VAL 78 ALA 79 GLU 80 TYR 81 ILE 82 ALA 83 HIS 84 PRO 85 ALA 86 HIS 87 VAL 88 GLU 89 PHE 90 ALA 91 THR 92 ILE 93 PHE 94 LEU 95 GLY 96 SER 97 LEU 98 ASP 99 LYS 100 VAL 101 LEU 102 VAL 103 ILE 104 ASP 105 TYR 106 LYS 107 PRO 108 THR 109 SER 110 VAL 111 SER 112 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1Q4R "Gene Product Of At3g17210 From Arabidopsis Thaliana" 100.00 112 98.21 98.21 1.97e-71 PDB 1Q53 "Solution Structure Of Hypothetical Arabidopsis Thaliana Protein At3g17210. Center For Eukaryotic Structural Genomics Target 130" 100.00 112 100.00 100.00 1.64e-73 PDB 2Q3P "Ensemble Refinement Of The Protein Crystal Structure Of At3g17210 From Arabidopsis Thaliana" 100.00 112 98.21 98.21 1.97e-71 DBJ BAB02723 "unnamed protein product [Arabidopsis thaliana]" 97.32 109 100.00 100.00 4.64e-71 DBJ BAF02259 "hypothetical protein [Arabidopsis thaliana]" 97.32 109 100.00 100.00 4.64e-71 GB AAK43839 "Unknown protein [Arabidopsis thaliana]" 97.32 109 100.00 100.00 4.64e-71 GB AAL47379 "unknown protein [Arabidopsis thaliana]" 97.32 109 100.00 100.00 4.64e-71 GB AAM63750 "pop3 peptide [Arabidopsis thaliana]" 97.32 109 99.08 100.00 1.68e-70 GB AEE75921 "heat stable protein 1 [Arabidopsis thaliana]" 97.32 109 100.00 100.00 4.64e-71 REF NP_566569 "heat stable protein 1 [Arabidopsis thaliana]" 97.32 109 100.00 100.00 4.64e-71 SP Q9LUV2 "RecName: Full=Probable protein Pop3 [Arabidopsis thaliana]" 97.32 109 100.00 100.00 4.64e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hypothetical_protein_At3g17210 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $hypothetical_protein_At3g17210 'recombinant technology' . . . . . 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 $hypothetical_protein_At3g17210 1 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM . 'sodium chloride' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.0 loop_ _Task collection stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 97.027.12.56 loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.4 loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label . save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCOCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label . save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH' _Sample_label . save_ save_3D_15N-edited_TOCSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY-HSQC' _Sample_label . save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_15N-1H_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _Sample_label . save_ save_3D_13C-separated_NOESY_(arom)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY (arom)' _Sample_label . save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a temperature 298 . K 'ionic strength' 70 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACO' '3D HNCA' '3D HNCOCA' '3D HNCACB' '3D CCONH' '3D 15N-edited TOCSY-HSQC' HCCH-TOCSY '3D 13C-separated NOESY (arom)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hypothetical protein At3g17210, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY CA C 45.4 0.1 1 2 . 1 GLY HA2 H 3.94 0.02 2 3 . 1 GLY C C 173.8 0.1 1 4 . 2 SER N N 121.2 0.1 1 5 . 2 SER H H 7.86 0.02 1 6 . 2 SER CA C 60.3 0.1 1 7 . 2 SER HA H 4.25 0.02 1 8 . 2 SER CB C 64.5 0.1 1 9 . 2 SER HB3 H 3.78 0.02 2 10 . 3 HIS N N 112.7 0.1 1 11 . 3 HIS H H 8.19 0.02 1 12 . 3 HIS CA C 56.4 0.1 1 13 . 3 HIS HA H 4.62 0.02 1 14 . 3 HIS CB C 30.2 0.1 1 15 . 3 HIS HB2 H 3.11 0.02 2 16 . 3 HIS HB3 H 3.17 0.02 2 17 . 3 HIS CD2 C 120.2 0.1 1 18 . 3 HIS CE1 C 138.8 0.1 1 19 . 3 HIS HD2 H 7.08 0.02 1 20 . 3 HIS HE1 H 7.39 0.02 1 21 . 3 HIS C C 175.1 0.1 1 22 . 4 MET N N 122.1 0.1 1 23 . 4 MET H H 8.32 0.02 1 24 . 4 MET CA C 55.8 0.1 1 25 . 4 MET HA H 4.39 0.02 1 26 . 4 MET CB C 33.1 0.1 1 27 . 4 MET HB2 H 2.00 0.02 2 28 . 4 MET HB3 H 1.91 0.02 2 29 . 4 MET CG C 32.2 0.1 1 30 . 4 MET HG2 H 2.44 0.02 2 31 . 4 MET HG3 H 2.48 0.02 2 32 . 4 MET C C 176.2 0.1 1 33 . 5 GLU N N 122.7 0.1 1 34 . 5 GLU H H 8.44 0.02 1 35 . 5 GLU CA C 56.8 0.1 1 36 . 5 GLU HA H 4.19 0.02 1 37 . 5 GLU CB C 30.5 0.1 1 38 . 5 GLU HB2 H 1.87 0.02 2 39 . 5 GLU HB3 H 1.94 0.02 2 40 . 5 GLU HG3 H 2.20 0.02 2 41 . 5 GLU C C 176.5 0.1 1 42 . 6 GLU N N 123.0 0.1 1 43 . 6 GLU H H 8.40 0.02 1 44 . 6 GLU CA C 56.4 0.1 1 45 . 6 GLU HA H 4.17 0.02 1 46 . 6 GLU CB C 30.9 0.1 1 47 . 6 GLU HB3 H 1.95 0.02 2 48 . 6 GLU HG3 H 2.21 0.02 2 49 . 6 GLU C C 176.3 0.1 1 50 . 7 ALA N N 126.1 0.1 1 51 . 7 ALA H H 8.39 0.02 1 52 . 7 ALA CA C 52.5 0.1 1 53 . 7 ALA HA H 4.29 0.02 1 54 . 7 ALA HB H 1.40 0.02 1 55 . 7 ALA CB C 19.5 0.1 1 56 . 7 ALA C C 178.1 0.1 1 57 . 8 LYS N N 120.5 0.1 1 58 . 8 LYS H H 8.54 0.02 1 59 . 8 LYS CA C 57.4 0.1 1 60 . 8 LYS HA H 4.14 0.02 1 61 . 8 LYS CB C 33.5 0.1 1 62 . 8 LYS HB2 H 1.84 0.02 2 63 . 8 LYS HB3 H 1.76 0.02 2 64 . 8 LYS CG C 25.4 0.1 1 65 . 8 LYS HG2 H 1.50 0.02 2 66 . 8 LYS HG3 H 1.42 0.02 2 67 . 8 LYS CD C 29.6 0.1 1 68 . 8 LYS HD3 H 1.64 0.02 2 69 . 8 LYS CE C 42.5 0.1 1 70 . 8 LYS HE3 H 2.93 0.02 2 71 . 8 LYS C C 176.0 0.1 1 72 . 9 GLY N N 106.0 0.1 1 73 . 9 GLY H H 7.45 0.02 1 74 . 9 GLY CA C 44.5 0.1 1 75 . 9 GLY HA2 H 3.79 0.02 2 76 . 9 GLY HA3 H 3.62 0.02 2 77 . 10 PRO CD C 50.6 0.1 1 78 . 10 PRO CA C 62.9 0.1 1 79 . 10 PRO HA H 4.41 0.02 1 80 . 10 PRO CB C 35.7 0.1 1 81 . 10 PRO HB2 H 1.60 0.02 2 82 . 10 PRO HB3 H 2.24 0.02 2 83 . 10 PRO CG C 25.0 0.1 1 84 . 10 PRO HG2 H 1.43 0.02 2 85 . 10 PRO HG3 H 1.76 0.02 2 86 . 10 PRO HD2 H 3.45 0.02 2 87 . 10 PRO HD3 H 3.38 0.02 2 88 . 10 PRO C C 174.2 0.1 1 89 . 11 VAL N N 117.3 0.1 1 90 . 11 VAL H H 8.44 0.02 1 91 . 11 VAL CA C 61.3 0.1 1 92 . 11 VAL HA H 4.08 0.02 1 93 . 11 VAL CB C 35.1 0.1 1 94 . 11 VAL HB H 1.30 0.02 1 95 . 11 VAL HG1 H 0.57 0.02 2 96 . 11 VAL HG2 H 0.46 0.02 2 97 . 11 VAL CG1 C 22.5 0.1 1 98 . 11 VAL CG2 C 21.8 0.1 1 99 . 11 VAL C C 174.6 0.1 1 100 . 12 LYS N N 125.0 0.1 1 101 . 12 LYS H H 8.88 0.02 1 102 . 12 LYS CA C 53.8 0.1 1 103 . 12 LYS HA H 4.83 0.02 1 104 . 12 LYS CB C 34.1 0.1 1 105 . 12 LYS HB2 H 1.15 0.02 2 106 . 12 LYS HB3 H 1.02 0.02 2 107 . 12 LYS CG C 25.4 0.1 1 108 . 12 LYS HG2 H 0.70 0.02 2 109 . 12 LYS HG3 H 0.83 0.02 2 110 . 12 LYS CD C 28.9 0.1 1 111 . 12 LYS HD2 H 1.01 0.02 2 112 . 12 LYS HD3 H 1.34 0.02 2 113 . 12 LYS CE C 42.5 0.1 1 114 . 12 LYS HE3 H 2.49 0.02 2 115 . 12 LYS C C 173.8 0.1 1 116 . 13 HIS N N 125.3 0.1 1 117 . 13 HIS H H 9.18 0.02 1 118 . 13 HIS CA C 54.5 0.1 1 119 . 13 HIS HA H 5.78 0.02 1 120 . 13 HIS CB C 32.2 0.1 1 121 . 13 HIS HB2 H 3.58 0.02 2 122 . 13 HIS HB3 H 2.51 0.02 2 123 . 13 HIS CD2 C 120.2 0.1 1 124 . 13 HIS CE1 C 138.5 0.1 1 125 . 13 HIS HD2 H 7.22 0.02 1 126 . 13 HIS HE1 H 9.06 0.02 1 127 . 13 HIS C C 173.8 0.1 1 128 . 14 VAL N N 131.3 0.1 1 129 . 14 VAL H H 9.56 0.02 1 130 . 14 VAL CA C 61.9 0.1 1 131 . 14 VAL HA H 4.61 0.02 1 132 . 14 VAL CB C 33.8 0.1 1 133 . 14 VAL HB H 2.07 0.02 1 134 . 14 VAL HG1 H 0.94 0.02 2 135 . 14 VAL HG2 H 0.62 0.02 2 136 . 14 VAL CG1 C 22.5 0.1 1 137 . 14 VAL CG2 C 21.2 0.1 1 138 . 14 VAL C C 172.3 0.1 1 139 . 15 LEU N N 128.9 0.1 1 140 . 15 LEU H H 8.97 0.02 1 141 . 15 LEU CA C 54.2 0.1 1 142 . 15 LEU HA H 5.45 0.02 1 143 . 15 LEU CB C 46.1 0.1 1 144 . 15 LEU HB2 H 2.01 0.02 2 145 . 15 LEU HB3 H 1.44 0.02 2 146 . 15 LEU CG C 28.9 0.1 1 147 . 15 LEU HG H 1.72 0.02 1 148 . 15 LEU HD1 H 1.04 0.02 2 149 . 15 LEU HD2 H 0.99 0.02 2 150 . 15 LEU CD1 C 27.6 0.1 1 151 . 15 LEU CD2 C 26.7 0.1 1 152 . 15 LEU C C 175.7 0.1 1 153 . 16 LEU N N 127.8 0.1 1 154 . 16 LEU H H 9.77 0.02 1 155 . 16 LEU CA C 54.2 0.1 1 156 . 16 LEU HA H 5.39 0.02 1 157 . 16 LEU CB C 44.5 0.1 1 158 . 16 LEU HB3 H 1.14 0.02 2 159 . 16 LEU CG C 28.9 0.1 1 160 . 16 LEU HG H 1.27 0.02 1 161 . 16 LEU HD1 H 0.36 0.02 2 162 . 16 LEU HD2 H 0.38 0.02 2 163 . 16 LEU CD2 C 26.0 0.1 1 164 . 16 LEU C C 175.9 0.1 1 165 . 17 ALA N N 121.5 0.1 1 166 . 17 ALA H H 9.19 0.02 1 167 . 17 ALA CA C 50.9 0.1 1 168 . 17 ALA HA H 5.46 0.02 1 169 . 17 ALA HB H 1.25 0.02 1 170 . 17 ALA CB C 26.7 0.1 1 171 . 17 ALA C C 177.2 0.1 1 172 . 18 SER N N 113.6 0.1 1 173 . 18 SER H H 7.88 0.02 1 174 . 18 SER CA C 57.4 0.1 1 175 . 18 SER HA H 4.96 0.02 1 176 . 18 SER CB C 66.5 0.1 1 177 . 18 SER HB3 H 3.88 0.02 2 178 . 18 SER C C 174.2 0.1 1 179 . 19 PHE N N 124.7 0.1 1 180 . 19 PHE H H 9.64 0.02 1 181 . 19 PHE CA C 59.3 0.1 1 182 . 19 PHE HA H 4.63 0.02 1 183 . 19 PHE CB C 40.9 0.1 1 184 . 19 PHE HB3 H 2.86 0.02 2 185 . 19 PHE HD1 H 6.97 0.02 1 186 . 19 PHE HD2 H 6.97 0.02 1 187 . 19 PHE HE1 H 6.32 0.02 1 188 . 19 PHE HE2 H 6.32 0.02 1 189 . 19 PHE CD1 C 132.5 0.1 1 190 . 19 PHE CE1 C 130.6 0.1 1 191 . 19 PHE CZ C 127.8 0.1 1 192 . 19 PHE HZ H 6.85 0.02 1 193 . 19 PHE C C 176.2 0.1 1 194 . 20 LYS N N 120.5 0.1 1 195 . 20 LYS H H 8.39 0.02 1 196 . 20 LYS CA C 57.4 0.1 1 197 . 20 LYS HA H 3.95 0.02 1 198 . 20 LYS CB C 34.1 0.1 1 199 . 20 LYS HB2 H 1.75 0.02 2 200 . 20 LYS HB3 H 1.51 0.02 2 201 . 20 LYS CG C 26.7 0.1 1 202 . 20 LYS HG2 H 1.25 0.02 2 203 . 20 LYS HG3 H 0.98 0.02 2 204 . 20 LYS CD C 30.2 0.1 1 205 . 20 LYS HD3 H 1.51 0.02 2 206 . 20 LYS CE C 42.5 0.1 1 207 . 20 LYS HE3 H 2.84 0.02 2 208 . 20 LYS C C 176.9 0.1 1 209 . 21 ASP N N 121.8 0.1 1 210 . 21 ASP H H 8.59 0.02 1 211 . 21 ASP CA C 56.1 0.1 1 212 . 21 ASP HA H 4.35 0.02 1 213 . 21 ASP CB C 41.2 0.1 1 214 . 21 ASP HB3 H 2.56 0.02 2 215 . 21 ASP C C 177.6 0.1 1 216 . 22 GLY N N 111.5 0.1 1 217 . 22 GLY H H 8.61 0.02 1 218 . 22 GLY CA C 45.4 0.1 1 219 . 22 GLY HA2 H 3.65 0.02 2 220 . 22 GLY HA3 H 4.11 0.02 2 221 . 22 GLY C C 174.7 0.1 1 222 . 23 VAL N N 122.6 0.1 1 223 . 23 VAL H H 7.39 0.02 1 224 . 23 VAL CA C 63.2 0.1 1 225 . 23 VAL HA H 3.91 0.02 1 226 . 23 VAL CB C 31.5 0.1 1 227 . 23 VAL HB H 2.09 0.02 1 228 . 23 VAL HG1 H 1.07 0.02 2 229 . 23 VAL HG2 H 0.83 0.02 2 230 . 23 VAL CG1 C 22.5 0.1 1 231 . 23 VAL CG2 C 22.1 0.1 1 232 . 23 VAL C C 175.8 0.1 1 233 . 24 SER N N 126.9 0.1 1 234 . 24 SER H H 8.52 0.02 1 235 . 24 SER CA C 58.4 0.1 1 236 . 24 SER HA H 4.56 0.02 1 237 . 24 SER CB C 63.5 0.1 1 238 . 24 SER HB2 H 4.37 0.02 2 239 . 24 SER HB3 H 3.96 0.02 2 240 . 25 PRO CD C 50.6 0.1 1 241 . 25 PRO CA C 65.8 0.1 1 242 . 25 PRO HA H 4.08 0.02 1 243 . 25 PRO CB C 32.2 0.1 1 244 . 25 PRO HB2 H 2.33 0.02 2 245 . 25 PRO HB3 H 1.88 0.02 2 246 . 25 PRO CG C 28.3 0.1 1 247 . 25 PRO HG2 H 2.01 0.02 2 248 . 25 PRO HG3 H 2.18 0.02 2 249 . 25 PRO HD3 H 3.88 0.02 2 250 . 25 PRO C C 179.7 0.1 1 251 . 26 GLU N N 117.9 0.1 1 252 . 26 GLU H H 8.75 0.02 1 253 . 26 GLU CA C 60.3 0.1 1 254 . 26 GLU HA H 3.98 0.02 1 255 . 26 GLU CB C 28.6 0.1 1 256 . 26 GLU HB2 H 1.97 0.02 2 257 . 26 GLU HB3 H 1.87 0.02 2 258 . 26 GLU CG C 37.3 0.1 1 259 . 26 GLU HG2 H 2.37 0.02 2 260 . 26 GLU HG3 H 2.19 0.02 2 261 . 26 GLU C C 179.0 0.1 1 262 . 27 LYS N N 124.2 0.1 1 263 . 27 LYS H H 7.85 0.02 1 264 . 27 LYS CA C 58.0 0.1 1 265 . 27 LYS HA H 4.05 0.02 1 266 . 27 LYS CB C 30.9 0.1 1 267 . 27 LYS HB2 H 1.79 0.02 2 268 . 27 LYS HB3 H 1.97 0.02 2 269 . 27 LYS CG C 24.7 0.1 1 270 . 27 LYS HG2 H 1.27 0.02 2 271 . 27 LYS HG3 H 1.42 0.02 2 272 . 27 LYS CD C 28.3 0.1 1 273 . 27 LYS HD3 H 1.67 0.02 2 274 . 27 LYS CE C 42.2 0.1 1 275 . 27 LYS HE2 H 2.76 0.02 2 276 . 27 LYS HE3 H 2.84 0.02 2 277 . 27 LYS C C 178.4 0.1 1 278 . 28 ILE N N 120.6 0.1 1 279 . 28 ILE H H 7.94 0.02 1 280 . 28 ILE CA C 67.1 0.1 1 281 . 28 ILE HA H 2.93 0.02 1 282 . 28 ILE CB C 37.7 0.1 1 283 . 28 ILE HB H 1.47 0.02 1 284 . 28 ILE HG2 H 0.20 0.02 1 285 . 28 ILE CG2 C 16.6 0.1 1 286 . 28 ILE CG1 C 28.9 0.1 1 287 . 28 ILE HG12 H 1.15 0.02 2 288 . 28 ILE HG13 H -1.03 0.02 2 289 . 28 ILE HD1 H 0.25 0.02 1 290 . 28 ILE CD1 C 13.7 0.1 1 291 . 28 ILE C C 177.4 0.1 1 292 . 29 GLU N N 117.6 0.1 1 293 . 29 GLU H H 7.66 0.02 1 294 . 29 GLU CA C 60.3 0.1 1 295 . 29 GLU HA H 3.69 0.02 1 296 . 29 GLU CB C 29.6 0.1 1 297 . 29 GLU HB3 H 2.03 0.02 2 298 . 29 GLU CG C 36.7 0.1 1 299 . 29 GLU HG2 H 2.13 0.02 2 300 . 29 GLU HG3 H 2.33 0.02 2 301 . 29 GLU C C 178.8 0.1 1 302 . 30 GLU N N 119.5 0.1 1 303 . 30 GLU H H 7.66 0.02 1 304 . 30 GLU CA C 59.7 0.1 1 305 . 30 GLU HA H 3.89 0.02 1 306 . 30 GLU CB C 30.2 0.1 1 307 . 30 GLU HB3 H 2.13 0.02 2 308 . 30 GLU CG C 36.4 0.1 1 309 . 30 GLU HG2 H 2.13 0.02 2 310 . 30 GLU HG3 H 2.33 0.02 2 311 . 30 GLU C C 180.2 0.1 1 312 . 31 LEU N N 122.9 0.1 1 313 . 31 LEU H H 8.52 0.02 1 314 . 31 LEU CA C 58.4 0.1 1 315 . 31 LEU HA H 4.24 0.02 1 316 . 31 LEU CB C 42.2 0.1 1 317 . 31 LEU HB2 H 2.19 0.02 2 318 . 31 LEU HB3 H 1.51 0.02 2 319 . 31 LEU CG C 27.0 0.1 1 320 . 31 LEU HG H 1.86 0.02 1 321 . 31 LEU HD1 H 0.91 0.02 2 322 . 31 LEU HD2 H 0.81 0.02 2 323 . 31 LEU CD1 C 26.3 0.1 1 324 . 31 LEU CD2 C 23.1 0.1 1 325 . 31 LEU C C 178.9 0.1 1 326 . 32 ILE N N 120.9 0.1 1 327 . 32 ILE H H 8.52 0.02 1 328 . 32 ILE CA C 67.4 0.1 1 329 . 32 ILE HA H 3.39 0.02 1 330 . 32 ILE CB C 37.7 0.1 1 331 . 32 ILE HB H 1.50 0.02 1 332 . 32 ILE HG2 H 0.16 0.02 1 333 . 32 ILE CG2 C 16.3 0.1 1 334 . 32 ILE CG1 C 30.2 0.1 1 335 . 32 ILE HG12 H 1.88 0.02 2 336 . 32 ILE HG13 H 0.66 0.02 2 337 . 32 ILE HD1 H -0.12 0.02 1 338 . 32 ILE CD1 C 13.1 0.1 1 339 . 32 ILE C C 177.7 0.1 1 340 . 33 LYS N N 118.7 0.1 1 341 . 33 LYS H H 7.87 0.02 1 342 . 33 LYS CA C 60.6 0.1 1 343 . 33 LYS HA H 3.73 0.02 1 344 . 33 LYS CB C 32.5 0.1 1 345 . 33 LYS HB2 H 1.77 0.02 2 346 . 33 LYS HB3 H 1.73 0.02 2 347 . 33 LYS CG C 26.3 0.1 1 348 . 33 LYS HG2 H 1.53 0.02 2 349 . 33 LYS HG3 H 1.22 0.02 2 350 . 33 LYS CD C 29.9 0.1 1 351 . 33 LYS HD2 H 1.61 0.02 2 352 . 33 LYS HD3 H 1.59 0.02 2 353 . 33 LYS CE C 42.5 0.1 1 354 . 33 LYS HE2 H 2.87 0.02 2 355 . 33 LYS HE3 H 2.86 0.02 2 356 . 33 LYS C C 179.4 0.1 1 357 . 34 GLY N N 107.6 0.1 1 358 . 34 GLY H H 8.00 0.02 1 359 . 34 GLY CA C 47.0 0.1 1 360 . 34 GLY HA2 H 3.54 0.02 2 361 . 34 GLY HA3 H 3.53 0.02 2 362 . 34 GLY C C 174.7 0.1 1 363 . 35 TYR N N 126.5 0.1 1 364 . 35 TYR H H 7.81 0.02 1 365 . 35 TYR CA C 57.4 0.1 1 366 . 35 TYR HA H 2.90 0.02 1 367 . 35 TYR CB C 38.0 0.1 1 368 . 35 TYR HB2 H 2.72 0.02 2 369 . 35 TYR HB3 H 2.48 0.02 2 370 . 35 TYR HD1 H 6.20 0.02 1 371 . 35 TYR HD2 H 6.20 0.02 1 372 . 35 TYR HE1 H 6.56 0.02 1 373 . 35 TYR HE2 H 6.56 0.02 1 374 . 35 TYR CD1 C 131.5 0.1 1 375 . 35 TYR CE1 C 120.7 0.1 1 376 . 35 TYR C C 178.7 0.1 1 377 . 36 ALA N N 119.1 0.1 1 378 . 36 ALA H H 7.74 0.02 1 379 . 36 ALA CA C 54.5 0.1 1 380 . 36 ALA HA H 2.74 0.02 1 381 . 36 ALA HB H 1.26 0.02 1 382 . 36 ALA CB C 18.9 0.1 1 383 . 36 ALA C C 181.0 0.1 1 384 . 37 ASN N N 114.4 0.1 1 385 . 37 ASN H H 7.71 0.02 1 386 . 37 ASN CA C 54.5 0.1 1 387 . 37 ASN HA H 4.28 0.02 1 388 . 37 ASN CB C 39.0 0.1 1 389 . 37 ASN HB2 H 2.61 0.02 1 390 . 37 ASN HB3 H 2.61 0.02 1 391 . 37 ASN ND2 N 115.0 0.1 1 392 . 37 ASN HD21 H 7.68 0.02 2 393 . 37 ASN HD22 H 6.90 0.02 2 394 . 37 ASN C C 177.0 0.1 1 395 . 38 LEU N N 118.4 0.1 1 396 . 38 LEU H H 7.57 0.02 1 397 . 38 LEU CA C 58.0 0.1 1 398 . 38 LEU HA H 3.73 0.02 1 399 . 38 LEU CB C 40.9 0.1 1 400 . 38 LEU HB2 H 2.03 0.02 2 401 . 38 LEU HB3 H 1.35 0.02 2 402 . 38 LEU CG C 26.0 0.1 1 403 . 38 LEU HG H 1.73 0.02 1 404 . 38 LEU HD1 H 0.78 0.02 2 405 . 38 LEU HD2 H 0.51 0.02 2 406 . 38 LEU CD1 C 26.7 0.1 1 407 . 38 LEU CD2 C 22.1 0.1 1 408 . 38 LEU C C 178.0 0.1 1 409 . 39 VAL N N 118.0 0.1 1 410 . 39 VAL H H 7.26 0.02 1 411 . 39 VAL CA C 65.5 0.1 1 412 . 39 VAL HA H 3.37 0.02 1 413 . 39 VAL CB C 32.2 0.1 1 414 . 39 VAL HB H 1.77 0.02 1 415 . 39 VAL HG1 H 0.78 0.02 2 416 . 39 VAL HG2 H 0.70 0.02 2 417 . 39 VAL CG1 C 23.4 0.1 1 418 . 39 VAL CG2 C 21.2 0.1 1 419 . 39 VAL C C 177.2 0.1 1 420 . 40 ASN N N 112.9 0.1 1 421 . 40 ASN H H 7.13 0.02 1 422 . 40 ASN CA C 54.5 0.1 1 423 . 40 ASN HA H 4.45 0.02 1 424 . 40 ASN CB C 39.0 0.1 1 425 . 40 ASN HB2 H 2.72 0.02 2 426 . 40 ASN HB3 H 2.65 0.02 2 427 . 40 ASN ND2 N 114.8 0.1 1 428 . 40 ASN HD21 H 6.88 0.02 2 429 . 40 ASN HD22 H 7.75 0.02 2 430 . 40 ASN C C 176.7 0.1 1 431 . 41 LEU N N 118.1 0.1 1 432 . 41 LEU H H 7.18 0.02 1 433 . 41 LEU CA C 56.1 0.1 1 434 . 41 LEU HA H 4.20 0.02 1 435 . 41 LEU CB C 44.5 0.1 1 436 . 41 LEU HB2 H 1.43 0.02 2 437 . 41 LEU HB3 H 1.32 0.02 2 438 . 41 LEU CG C 26.7 0.1 1 439 . 41 LEU HG H 1.56 0.02 1 440 . 41 LEU HD1 H 0.74 0.02 2 441 . 41 LEU HD2 H 0.73 0.02 2 442 . 41 LEU CD1 C 22.5 0.1 1 443 . 41 LEU CD2 C 26.0 0.1 1 444 . 41 LEU C C 176.4 0.1 1 445 . 42 ILE N N 118.6 0.1 1 446 . 42 ILE H H 7.94 0.02 1 447 . 42 ILE CA C 61.0 0.1 1 448 . 42 ILE HA H 3.82 0.02 1 449 . 42 ILE CB C 37.7 0.1 1 450 . 42 ILE HB H 1.93 0.02 1 451 . 42 ILE HG2 H 0.84 0.02 1 452 . 42 ILE CG2 C 17.3 0.1 1 453 . 42 ILE CG1 C 25.4 0.1 1 454 . 42 ILE HG12 H 1.24 0.02 2 455 . 42 ILE HG13 H -0.55 0.02 2 456 . 42 ILE HD1 H 0.78 0.02 1 457 . 42 ILE C C 176.4 0.1 1 458 . 43 GLU N N 131.4 0.1 1 459 . 43 GLU H H 9.35 0.02 1 460 . 43 GLU CA C 61.6 0.1 1 461 . 43 GLU HA H 4.20 0.02 1 462 . 43 GLU CB C 26.7 0.1 1 463 . 43 GLU HB3 H 2.07 0.02 2 464 . 43 GLU CG C 36.4 0.1 1 465 . 43 GLU HG2 H 2.19 0.02 2 466 . 43 GLU HG3 H 2.27 0.02 2 467 . 44 PRO CD C 50.3 0.1 1 468 . 44 PRO CA C 64.8 0.1 1 469 . 44 PRO HA H 4.31 0.02 1 470 . 44 PRO CB C 32.5 0.1 1 471 . 44 PRO HB2 H 2.52 0.02 2 472 . 44 PRO HB3 H 1.99 0.02 2 473 . 44 PRO CG C 27.6 0.1 1 474 . 44 PRO HG2 H 1.71 0.02 2 475 . 44 PRO HG3 H 2.10 0.02 2 476 . 44 PRO HD2 H 4.00 0.02 2 477 . 44 PRO HD3 H 3.63 0.02 2 478 . 44 PRO C C 176.3 0.1 1 479 . 45 MET N N 118.1 0.1 1 480 . 45 MET H H 6.95 0.02 1 481 . 45 MET CA C 56.4 0.1 1 482 . 45 MET HA H 3.35 0.02 1 483 . 45 MET CB C 32.8 0.1 1 484 . 45 MET HB2 H 2.10 0.02 2 485 . 45 MET HB3 H 1.33 0.02 2 486 . 45 MET CG C 32.2 0.1 1 487 . 45 MET HG3 H 1.77 0.02 2 488 . 45 MET HE H 2.01 0.02 1 489 . 45 MET CE C 18.3 0.1 1 490 . 45 MET C C 175.1 0.1 1 491 . 46 LYS N N 124.1 0.1 1 492 . 46 LYS H H 7.96 0.02 1 493 . 46 LYS CA C 55.8 0.1 1 494 . 46 LYS HA H 4.31 0.02 1 495 . 46 LYS CB C 32.8 0.1 1 496 . 46 LYS HB2 H 1.64 0.02 2 497 . 46 LYS HB3 H 1.32 0.02 2 498 . 46 LYS CG C 23.1 0.1 1 499 . 46 LYS HG2 H 1.43 0.02 2 500 . 46 LYS HG3 H 1.33 0.02 2 501 . 46 LYS CD C 28.0 0.1 1 502 . 46 LYS HD2 H 1.37 0.02 2 503 . 46 LYS HD3 H 1.34 0.02 2 504 . 46 LYS CE C 42.5 0.1 1 505 . 46 LYS HE3 H 2.84 0.02 2 506 . 46 LYS C C 177.4 0.1 1 507 . 47 ALA N N 117.0 0.1 1 508 . 47 ALA H H 7.15 0.02 1 509 . 47 ALA CA C 51.9 0.1 1 510 . 47 ALA HA H 4.47 0.02 1 511 . 47 ALA HB H 1.23 0.02 1 512 . 47 ALA CB C 22.1 0.1 1 513 . 47 ALA C C 174.7 0.1 1 514 . 48 PHE N N 120.5 0.1 1 515 . 48 PHE H H 8.48 0.02 1 516 . 48 PHE CA C 57.4 0.1 1 517 . 48 PHE HA H 5.30 0.02 1 518 . 48 PHE CB C 43.8 0.1 1 519 . 48 PHE HB2 H 2.83 0.02 2 520 . 48 PHE HB3 H 2.62 0.02 2 521 . 48 PHE HD1 H 6.98 0.02 1 522 . 48 PHE HD2 H 6.98 0.02 1 523 . 48 PHE HE1 H 6.41 0.02 1 524 . 48 PHE HE2 H 6.41 0.02 1 525 . 48 PHE CD1 C 131.5 0.1 1 526 . 48 PHE CE1 C 130.7 0.1 1 527 . 48 PHE CZ C 129.3 0.1 1 528 . 48 PHE HZ H 6.84 0.02 1 529 . 48 PHE C C 174.1 0.1 1 530 . 49 HIS N N 124.8 0.1 1 531 . 49 HIS H H 8.29 0.02 1 532 . 49 HIS CA C 56.1 0.1 1 533 . 49 HIS HA H 4.69 0.02 1 534 . 49 HIS CB C 32.8 0.1 1 535 . 49 HIS HB2 H 2.92 0.02 2 536 . 49 HIS HB3 H 2.89 0.02 2 537 . 49 HIS CD2 C 120.7 0.1 1 538 . 49 HIS CE1 C 137.9 0.1 1 539 . 49 HIS HD2 H 6.47 0.02 1 540 . 49 HIS HE1 H 7.57 0.02 1 541 . 49 HIS C C 171.1 0.1 1 542 . 50 TRP N N 117.0 0.1 1 543 . 50 TRP H H 8.94 0.02 1 544 . 50 TRP CA C 54.8 0.1 1 545 . 50 TRP HA H 5.49 0.02 1 546 . 50 TRP CB C 34.4 0.1 1 547 . 50 TRP HB2 H 3.47 0.02 2 548 . 50 TRP HB3 H 2.87 0.02 2 549 . 50 TRP CD1 C 126.6 0.1 1 550 . 50 TRP CE3 C 120.3 0.1 1 551 . 50 TRP NE1 N 129.7 0.1 1 552 . 50 TRP HD1 H 6.95 0.02 1 553 . 50 TRP HE3 H 7.33 0.02 1 554 . 50 TRP CZ3 C 122.0 0.1 1 555 . 50 TRP CZ2 C 114.6 0.1 1 556 . 50 TRP HE1 H 10.01 0.02 1 557 . 50 TRP HZ3 H 6.95 0.02 1 558 . 50 TRP CH2 C 124.0 0.1 1 559 . 50 TRP HZ2 H 7.56 0.02 1 560 . 50 TRP HH2 H 7.23 0.02 1 561 . 50 TRP C C 174.0 0.1 1 562 . 51 GLY N N 104.5 0.1 1 563 . 51 GLY H H 8.74 0.02 1 564 . 51 GLY CA C 46.4 0.1 1 565 . 51 GLY HA2 H 3.47 0.02 2 566 . 51 GLY HA3 H 3.53 0.02 2 567 . 51 GLY C C 170.5 0.1 1 568 . 52 LYS N N 119.5 0.1 1 569 . 52 LYS H H 7.59 0.02 1 570 . 52 LYS CA C 53.8 0.1 1 571 . 52 LYS HA H 4.88 0.02 1 572 . 52 LYS CB C 35.7 0.1 1 573 . 52 LYS HB2 H 1.43 0.02 2 574 . 52 LYS HB3 H 1.64 0.02 2 575 . 52 LYS CG C 25.0 0.1 1 576 . 52 LYS HG2 H 1.18 0.02 2 577 . 52 LYS HG3 H 1.28 0.02 2 578 . 52 LYS CD C 29.6 0.1 1 579 . 52 LYS HD3 H 1.61 0.02 2 580 . 52 LYS CE C 42.5 0.1 1 581 . 52 LYS HE3 H 3.03 0.02 2 582 . 52 LYS C C 175.8 0.1 1 583 . 53 ASP N N 123.2 0.1 1 584 . 53 ASP H H 8.53 0.02 1 585 . 53 ASP CA C 55.8 0.1 1 586 . 53 ASP HA H 5.20 0.02 1 587 . 53 ASP CB C 41.5 0.1 1 588 . 53 ASP HB2 H 2.62 0.02 2 589 . 53 ASP HB3 H 2.42 0.02 2 590 . 53 ASP C C 178.0 0.1 1 591 . 54 VAL N N 120.1 0.1 1 592 . 54 VAL H H 9.15 0.02 1 593 . 54 VAL CA C 60.6 0.1 1 594 . 54 VAL HA H 4.61 0.02 1 595 . 54 VAL CB C 32.5 0.1 1 596 . 54 VAL HB H 2.41 0.02 1 597 . 54 VAL HG1 H 0.91 0.02 2 598 . 54 VAL HG2 H 0.62 0.02 2 599 . 54 VAL CG1 C 21.5 0.1 1 600 . 54 VAL CG2 C 17.6 0.1 1 601 . 54 VAL C C 177.1 0.1 1 602 . 55 SER N N 120.1 0.1 1 603 . 55 SER H H 8.92 0.02 1 604 . 55 SER CA C 60.0 0.1 1 605 . 55 SER HA H 3.80 0.02 1 606 . 55 SER CB C 63.9 0.1 1 607 . 56 ILE N N 112.7 0.1 1 608 . 56 ILE H H 8.50 0.02 1 609 . 56 ILE CA C 61.6 0.1 1 610 . 56 ILE HA H 4.69 0.02 1 611 . 56 ILE CB C 39.9 0.1 1 612 . 56 ILE HB H 2.08 0.02 1 613 . 56 ILE HG2 H 0.87 0.02 1 614 . 56 ILE CG2 C 17.9 0.1 1 615 . 56 ILE CG1 C 26.0 0.1 1 616 . 56 ILE HG13 H 1.12 0.02 2 617 . 56 ILE HD1 H 0.77 0.02 1 618 . 56 ILE CD1 C 14.0 0.1 1 619 . 57 GLU CA C 58.0 0.1 1 620 . 57 GLU HA H 4.13 0.02 1 621 . 57 GLU CB C 32.5 0.1 1 622 . 57 GLU HB2 H 2.27 0.02 2 623 . 57 GLU HB3 H 1.87 0.02 2 624 . 57 GLU CG C 39.0 0.1 1 625 . 57 GLU HG2 H 2.18 0.02 1 626 . 57 GLU HG3 H 2.18 0.02 1 627 . 57 GLU C C 175.4 0.1 1 628 . 58 ASN N N 117.3 0.1 1 629 . 58 ASN H H 9.37 0.02 1 630 . 58 ASN CA C 54.2 0.1 1 631 . 58 ASN HA H 4.20 0.02 1 632 . 58 ASN CB C 37.7 0.1 1 633 . 58 ASN HB2 H 2.98 0.02 2 634 . 58 ASN HB3 H 2.64 0.02 2 635 . 58 ASN ND2 N 113.2 0.1 1 636 . 58 ASN HD21 H 7.46 0.02 2 637 . 58 ASN HD22 H 6.71 0.02 2 638 . 58 ASN C C 175.4 0.1 1 639 . 59 LEU N N 119.9 0.1 1 640 . 59 LEU H H 8.98 0.02 1 641 . 59 LEU CA C 54.2 0.1 1 642 . 59 LEU HA H 4.57 0.02 1 643 . 59 LEU CB C 44.5 0.1 1 644 . 59 LEU HB2 H 1.84 0.02 2 645 . 59 LEU HB3 H 1.30 0.02 2 646 . 59 LEU CG C 26.0 0.1 1 647 . 59 LEU HG H 1.53 0.02 1 648 . 59 LEU HD1 H 0.79 0.02 2 649 . 59 LEU HD2 H 0.81 0.02 2 650 . 59 LEU CD1 C 26.0 0.1 1 651 . 59 LEU CD2 C 23.1 0.1 1 652 . 59 LEU C C 176.6 0.1 1 653 . 60 HIS N N 120.4 0.1 1 654 . 60 HIS H H 6.91 0.02 1 655 . 60 HIS CA C 56.4 0.1 1 656 . 60 HIS HA H 4.41 0.02 1 657 . 60 HIS CB C 30.9 0.1 1 658 . 60 HIS HB2 H 3.63 0.02 2 659 . 60 HIS HB3 H 3.08 0.02 2 660 . 60 HIS ND1 N 110.1 0.1 1 661 . 60 HIS CD2 C 119.1 0.1 1 662 . 60 HIS HD1 H 10.93 0.02 1 663 . 60 HIS CE1 C 139.7 0.1 1 664 . 60 HIS HD2 H 7.28 0.02 1 665 . 60 HIS HE1 H 7.69 0.02 1 666 . 60 HIS C C 176.1 0.1 1 667 . 61 GLN N N 112.7 0.1 1 668 . 61 GLN H H 8.23 0.02 1 669 . 61 GLN CA C 56.1 0.1 1 670 . 61 GLN HA H 3.75 0.02 1 671 . 61 GLN CB C 26.0 0.1 1 672 . 61 GLN HB2 H 2.45 0.02 2 673 . 61 GLN HB3 H 2.35 0.02 2 674 . 61 GLN CG C 33.1 0.1 1 675 . 61 GLN HG2 H 2.47 0.02 1 676 . 61 GLN HG3 H 2.47 0.02 1 677 . 61 GLN NE2 N 112.8 0.1 1 678 . 61 GLN HE21 H 7.24 0.02 2 679 . 61 GLN HE22 H 6.90 0.02 2 680 . 61 GLN C C 176.6 0.1 1 681 . 62 GLY N N 111.1 0.1 1 682 . 62 GLY H H 8.14 0.02 1 683 . 62 GLY CA C 45.1 0.1 1 684 . 62 GLY HA2 H 4.00 0.02 2 685 . 62 GLY HA3 H 3.54 0.02 2 686 . 62 GLY C C 175.7 0.1 1 687 . 63 TYR N N 121.9 0.1 1 688 . 63 TYR H H 8.10 0.02 1 689 . 63 TYR CA C 60.6 0.1 1 690 . 63 TYR HA H 3.99 0.02 1 691 . 63 TYR CB C 38.3 0.1 1 692 . 63 TYR HB2 H 2.62 0.02 2 693 . 63 TYR HB3 H 3.07 0.02 2 694 . 63 TYR HD1 H 7.09 0.02 1 695 . 63 TYR HD2 H 7.09 0.02 1 696 . 63 TYR HE1 H 6.31 0.02 1 697 . 63 TYR HE2 H 6.31 0.02 1 698 . 63 TYR CD1 C 133.9 0.1 1 699 . 63 TYR CE1 C 118.1 0.1 1 700 . 63 TYR C C 175.7 0.1 1 701 . 64 THR N N 109.1 0.1 1 702 . 64 THR H H 8.35 0.02 1 703 . 64 THR CA C 62.9 0.1 1 704 . 64 THR HA H 4.51 0.02 1 705 . 64 THR CB C 70.7 0.1 1 706 . 64 THR HB H 4.45 0.02 1 707 . 64 THR HG2 H 1.19 0.02 1 708 . 64 THR CG2 C 21.2 0.1 1 709 . 64 THR C C 174.3 0.1 1 710 . 65 HIS N N 122.2 0.1 1 711 . 65 HIS H H 8.70 0.02 1 712 . 65 HIS CA C 56.8 0.1 1 713 . 65 HIS HA H 5.42 0.02 1 714 . 65 HIS CB C 36.7 0.1 1 715 . 65 HIS HB2 H 2.86 0.02 2 716 . 65 HIS HB3 H 2.80 0.02 2 717 . 65 HIS CD2 C 116.8 0.1 1 718 . 65 HIS CE1 C 139.2 0.1 1 719 . 65 HIS HD2 H 7.04 0.02 1 720 . 65 HIS HE1 H 8.02 0.02 1 721 . 65 HIS C C 172.7 0.1 1 722 . 66 ILE N N 119.0 0.1 1 723 . 66 ILE H H 8.39 0.02 1 724 . 66 ILE CA C 58.4 0.1 1 725 . 66 ILE HA H 5.01 0.02 1 726 . 66 ILE CB C 41.9 0.1 1 727 . 66 ILE HB H 0.90 0.02 1 728 . 66 ILE HG2 H 0.33 0.02 1 729 . 66 ILE CG2 C 13.7 0.1 1 730 . 66 ILE CG1 C 29.9 0.1 1 731 . 66 ILE HG12 H 1.11 0.02 2 732 . 66 ILE HG13 H 0.29 0.02 2 733 . 66 ILE HD1 H -0.47 0.02 1 734 . 66 ILE CD1 C 13.1 0.1 1 735 . 66 ILE C C 171.5 0.1 1 736 . 67 PHE N N 123.9 0.1 1 737 . 67 PHE H H 9.16 0.02 1 738 . 67 PHE CA C 56.4 0.1 1 739 . 67 PHE HA H 4.73 0.02 1 740 . 67 PHE CB C 41.9 0.1 1 741 . 67 PHE HB2 H 3.26 0.02 2 742 . 67 PHE HB3 H 2.79 0.02 2 743 . 67 PHE HD1 H 7.51 0.02 1 744 . 67 PHE HD2 H 7.51 0.02 1 745 . 67 PHE HE1 H 7.21 0.02 1 746 . 67 PHE HE2 H 7.21 0.02 1 747 . 67 PHE CD1 C 134.1 0.1 1 748 . 67 PHE CE1 C 130.3 0.1 1 749 . 67 PHE CZ C 127.9 0.1 1 750 . 67 PHE HZ H 7.21 0.02 1 751 . 67 PHE C C 174.4 0.1 1 752 . 68 GLU N N 124.5 0.1 1 753 . 68 GLU H H 8.86 0.02 1 754 . 68 GLU CA C 55.1 0.1 1 755 . 68 GLU HA H 5.14 0.02 1 756 . 68 GLU CB C 33.1 0.1 1 757 . 68 GLU HB2 H 1.31 0.02 2 758 . 68 GLU HB3 H 1.09 0.02 2 759 . 68 GLU CG C 38.0 0.1 1 760 . 68 GLU HG2 H 1.91 0.02 2 761 . 68 GLU HG3 H 1.57 0.02 2 762 . 68 GLU C C 175.1 0.1 1 763 . 69 SER N N 124.6 0.1 1 764 . 69 SER H H 9.27 0.02 1 765 . 69 SER CA C 57.4 0.1 1 766 . 69 SER HA H 5.45 0.02 1 767 . 69 SER CB C 66.1 0.1 1 768 . 69 SER HB2 H 3.82 0.02 2 769 . 69 SER HB3 H 3.73 0.02 2 770 . 69 SER C C 173.6 0.1 1 771 . 70 THR N N 118.4 0.1 1 772 . 70 THR H H 7.73 0.02 1 773 . 70 THR CA C 63.5 0.1 1 774 . 70 THR HA H 4.61 0.02 1 775 . 70 THR CB C 70.7 0.1 1 776 . 70 THR HB H 3.50 0.02 1 777 . 70 THR HG2 H 0.91 0.02 1 778 . 70 THR CG2 C 21.5 0.1 1 779 . 70 THR C C 171.1 0.1 1 780 . 71 PHE N N 123.1 0.1 1 781 . 71 PHE H H 8.80 0.02 1 782 . 71 PHE CA C 56.8 0.1 1 783 . 71 PHE HA H 4.62 0.02 1 784 . 71 PHE CB C 44.8 0.1 1 785 . 71 PHE HB2 H 2.53 0.02 2 786 . 71 PHE HB3 H 3.07 0.02 2 787 . 71 PHE HD1 H 6.79 0.02 1 788 . 71 PHE HD2 H 6.79 0.02 1 789 . 71 PHE HE1 H 6.62 0.02 1 790 . 71 PHE HE2 H 6.62 0.02 1 791 . 71 PHE CD1 C 132.5 0.1 1 792 . 71 PHE CE1 C 129.9 0.1 1 793 . 71 PHE CZ C 128.9 0.1 1 794 . 71 PHE HZ H 5.34 0.02 1 795 . 71 PHE C C 176.0 0.1 1 796 . 72 GLU N N 119.1 0.1 1 797 . 72 GLU H H 10.44 0.02 1 798 . 72 GLU CA C 58.4 0.1 1 799 . 72 GLU HA H 4.11 0.02 1 800 . 72 GLU CB C 30.9 0.1 1 801 . 72 GLU HB2 H 1.86 0.02 2 802 . 72 GLU HB3 H 1.99 0.02 2 803 . 72 GLU CG C 37.3 0.1 1 804 . 72 GLU HG2 H 2.32 0.02 2 805 . 72 GLU HG3 H 2.14 0.02 2 806 . 72 GLU C C 176.2 0.1 1 807 . 73 SER N N 106.9 0.1 1 808 . 73 SER H H 7.26 0.02 1 809 . 73 SER CA C 57.4 0.1 1 810 . 73 SER HA H 4.69 0.02 1 811 . 73 SER CB C 66.5 0.1 1 812 . 73 SER HB2 H 4.19 0.02 2 813 . 73 SER HB3 H 3.79 0.02 2 814 . 73 SER C C 174.3 0.1 1 815 . 74 LYS N N 120.8 0.1 1 816 . 74 LYS H H 9.40 0.02 1 817 . 74 LYS CA C 60.0 0.1 1 818 . 74 LYS HA H 3.79 0.02 1 819 . 74 LYS CB C 32.2 0.1 1 820 . 74 LYS HB2 H 1.77 0.02 2 821 . 74 LYS HB3 H 1.76 0.02 2 822 . 74 LYS CG C 25.4 0.1 1 823 . 74 LYS HG2 H 1.41 0.02 2 824 . 74 LYS HG3 H 1.34 0.02 2 825 . 74 LYS CD C 29.9 0.1 1 826 . 74 LYS HD3 H 1.63 0.02 2 827 . 74 LYS CE C 41.5 0.1 1 828 . 74 LYS HE2 H 2.90 0.02 2 829 . 74 LYS HE3 H 2.98 0.02 2 830 . 74 LYS C C 179.2 0.1 1 831 . 75 GLU N N 123.1 0.1 1 832 . 75 GLU H H 9.03 0.02 1 833 . 75 GLU CA C 61.0 0.1 1 834 . 75 GLU HA H 3.88 0.02 1 835 . 75 GLU CB C 28.3 0.1 1 836 . 75 GLU HB2 H 1.85 0.02 2 837 . 75 GLU HB3 H 2.02 0.02 2 838 . 75 GLU CG C 38.0 0.1 1 839 . 75 GLU HG2 H 2.46 0.02 2 840 . 75 GLU HG3 H 2.18 0.02 2 841 . 75 GLU C C 179.0 0.1 1 842 . 76 ALA N N 123.4 0.1 1 843 . 76 ALA H H 7.83 0.02 1 844 . 76 ALA CA C 54.8 0.1 1 845 . 76 ALA HA H 4.15 0.02 1 846 . 76 ALA HB H 1.72 0.02 1 847 . 76 ALA CB C 20.5 0.1 1 848 . 76 ALA C C 179.2 0.1 1 849 . 77 VAL N N 117.8 0.1 1 850 . 77 VAL H H 6.96 0.02 1 851 . 77 VAL CA C 66.1 0.1 1 852 . 77 VAL HA H 2.20 0.02 1 853 . 77 VAL CB C 30.9 0.1 1 854 . 77 VAL HB H 1.77 0.02 1 855 . 77 VAL HG1 H 0.24 0.02 2 856 . 77 VAL HG2 H 0.34 0.02 2 857 . 77 VAL CG1 C 21.5 0.1 1 858 . 77 VAL CG2 C 20.8 0.1 1 859 . 77 VAL C C 177.6 0.1 1 860 . 78 ALA N N 120.5 0.1 1 861 . 78 ALA H H 7.06 0.02 1 862 . 78 ALA CA C 55.5 0.1 1 863 . 78 ALA HA H 3.78 0.02 1 864 . 78 ALA HB H 1.35 0.02 1 865 . 78 ALA CB C 17.6 0.1 1 866 . 78 ALA C C 180.6 0.1 1 867 . 79 GLU N N 119.3 0.1 1 868 . 79 GLU H H 7.62 0.02 1 869 . 79 GLU CA C 59.7 0.1 1 870 . 79 GLU HA H 3.88 0.02 1 871 . 79 GLU CB C 30.2 0.1 1 872 . 79 GLU HB2 H 2.33 0.02 2 873 . 79 GLU HB3 H 2.13 0.02 2 874 . 79 GLU CG C 36.4 0.1 1 875 . 79 GLU HG2 H 2.36 0.02 2 876 . 79 GLU HG3 H 2.38 0.02 2 877 . 79 GLU C C 179.1 0.1 1 878 . 80 TYR N N 122.1 0.1 1 879 . 80 TYR H H 7.84 0.02 1 880 . 80 TYR CA C 61.0 0.1 1 881 . 80 TYR HA H 4.08 0.02 1 882 . 80 TYR CB C 39.3 0.1 1 883 . 80 TYR HB2 H 3.05 0.02 2 884 . 80 TYR HB3 H 2.85 0.02 2 885 . 80 TYR HD1 H 6.63 0.02 1 886 . 80 TYR HD2 H 6.63 0.02 1 887 . 80 TYR CD1 C 133.6 0.1 1 888 . 80 TYR C C 176.2 0.1 1 889 . 81 ILE N N 118.6 0.1 1 890 . 81 ILE H H 8.19 0.02 1 891 . 81 ILE CA C 63.5 0.1 1 892 . 81 ILE HA H 2.57 0.02 1 893 . 81 ILE CB C 37.7 0.1 1 894 . 81 ILE HB H 1.61 0.02 1 895 . 81 ILE HG2 H 0.69 0.02 1 896 . 81 ILE CG2 C 17.6 0.1 1 897 . 81 ILE CG1 C 28.6 0.1 1 898 . 81 ILE HG12 H 1.35 0.02 2 899 . 81 ILE HG13 H 0.94 0.02 2 900 . 81 ILE HD1 H 0.55 0.02 1 901 . 81 ILE CD1 C 13.7 0.1 1 902 . 81 ILE C C 178.6 0.1 1 903 . 82 ALA N N 118.9 0.1 1 904 . 82 ALA H H 6.97 0.02 1 905 . 82 ALA CA C 51.9 0.1 1 906 . 82 ALA HA H 4.17 0.02 1 907 . 82 ALA HB H 1.34 0.02 1 908 . 82 ALA CB C 19.9 0.1 1 909 . 82 ALA C C 176.7 0.1 1 910 . 83 HIS N N 125.2 0.1 1 911 . 83 HIS H H 7.72 0.02 1 912 . 83 HIS CA C 57.1 0.1 1 913 . 83 HIS HA H 4.41 0.02 1 914 . 83 HIS CB C 32.2 0.1 1 915 . 83 HIS HB2 H 3.41 0.02 2 916 . 83 HIS HB3 H 3.14 0.02 2 917 . 83 HIS CD2 C 118.6 0.1 1 918 . 83 HIS CE1 C 139.0 0.1 1 919 . 83 HIS HD2 H 7.25 0.02 1 920 . 83 HIS HE1 H 7.76 0.02 1 921 . 84 PRO CD C 50.9 0.1 1 922 . 84 PRO CA C 65.8 0.1 1 923 . 84 PRO HA H 4.14 0.02 1 924 . 84 PRO CB C 32.8 0.1 1 925 . 84 PRO HB2 H 1.88 0.02 2 926 . 84 PRO HB3 H 2.28 0.02 2 927 . 84 PRO CG C 27.6 0.1 1 928 . 84 PRO HG3 H 1.87 0.02 2 929 . 84 PRO HD2 H 2.57 0.02 2 930 . 84 PRO HD3 H 3.61 0.02 2 931 . 84 PRO C C 179.3 0.1 1 932 . 85 ALA N N 124.0 0.1 1 933 . 85 ALA H H 11.58 0.02 1 934 . 85 ALA CA C 55.1 0.1 1 935 . 85 ALA HA H 4.28 0.02 1 936 . 85 ALA HB H 1.44 0.02 1 937 . 85 ALA CB C 18.3 0.1 1 938 . 85 ALA C C 168.8 0.1 1 939 . 86 HIS N N 118.4 0.1 1 940 . 86 HIS H H 7.70 0.02 1 941 . 86 HIS CA C 60.3 0.1 1 942 . 86 HIS HA H 4.10 0.02 1 943 . 86 HIS CB C 29.2 0.1 1 944 . 86 HIS HB2 H 3.42 0.02 2 945 . 86 HIS HB3 H 2.62 0.02 2 946 . 86 HIS CD2 C 124.5 0.1 1 947 . 86 HIS CE1 C 136.4 0.1 1 948 . 86 HIS HD2 H 6.72 0.02 1 949 . 86 HIS HE1 H 7.93 0.02 1 950 . 86 HIS C C 175.7 0.1 1 951 . 87 VAL N N 120.2 0.1 1 952 . 87 VAL H H 8.26 0.02 1 953 . 87 VAL CA C 67.4 0.1 1 954 . 87 VAL HA H 3.16 0.02 1 955 . 87 VAL CB C 32.2 0.1 1 956 . 87 VAL HB H 1.88 0.02 1 957 . 87 VAL HG1 H 0.95 0.02 2 958 . 87 VAL HG2 H 0.78 0.02 2 959 . 87 VAL CG1 C 22.5 0.1 1 960 . 87 VAL CG2 C 20.8 0.1 1 961 . 87 VAL C C 179.1 0.1 1 962 . 88 GLU N N 118.3 0.1 1 963 . 88 GLU H H 7.98 0.02 1 964 . 88 GLU CA C 59.7 0.1 1 965 . 88 GLU HA H 3.89 0.02 1 966 . 88 GLU CB C 30.2 0.1 1 967 . 88 GLU HB2 H 1.90 0.02 2 968 . 88 GLU HB3 H 2.00 0.02 2 969 . 88 GLU CG C 36.4 0.1 1 970 . 88 GLU HG3 H 2.26 0.02 2 971 . 88 GLU C C 178.5 0.1 1 972 . 89 PHE N N 119.2 0.1 1 973 . 89 PHE H H 7.28 0.02 1 974 . 89 PHE CA C 61.6 0.1 1 975 . 89 PHE HA H 4.09 0.02 1 976 . 89 PHE CB C 40.2 0.1 1 977 . 89 PHE HB2 H 3.18 0.02 2 978 . 89 PHE HB3 H 2.69 0.02 2 979 . 89 PHE HD1 H 6.73 0.02 1 980 . 89 PHE HD2 H 6.73 0.02 1 981 . 89 PHE HE1 H 6.32 0.02 1 982 . 89 PHE HE2 H 6.32 0.02 1 983 . 89 PHE CD1 C 131.3 0.1 1 984 . 89 PHE CE1 C 131.0 0.1 1 985 . 89 PHE C C 176.7 0.1 1 986 . 90 ALA N N 121.8 0.1 1 987 . 90 ALA H H 9.25 0.02 1 988 . 90 ALA CA C 55.5 0.1 1 989 . 90 ALA HA H 3.47 0.02 1 990 . 90 ALA HB H 0.98 0.02 1 991 . 90 ALA CB C 17.6 0.1 1 992 . 90 ALA C C 179.4 0.1 1 993 . 91 THR N N 111.5 0.1 1 994 . 91 THR H H 7.40 0.02 1 995 . 91 THR CA C 66.5 0.1 1 996 . 91 THR HA H 3.68 0.02 1 997 . 91 THR CB C 69.7 0.1 1 998 . 91 THR HB H 4.07 0.02 1 999 . 91 THR HG2 H 1.10 0.02 1 1000 . 91 THR CG2 C 21.5 0.1 1 1001 . 91 THR C C 176.8 0.1 1 1002 . 92 ILE N N 120.7 0.1 1 1003 . 92 ILE H H 6.76 0.02 1 1004 . 92 ILE CA C 63.5 0.1 1 1005 . 92 ILE HA H 3.66 0.02 1 1006 . 92 ILE CB C 38.6 0.1 1 1007 . 92 ILE HB H 1.67 0.02 1 1008 . 92 ILE HG2 H 0.69 0.02 1 1009 . 92 ILE CG2 C 17.3 0.1 1 1010 . 92 ILE CG1 C 28.0 0.1 1 1011 . 92 ILE HG12 H 1.02 0.02 2 1012 . 92 ILE HG13 H 1.43 0.02 2 1013 . 92 ILE HD1 H 0.74 0.02 1 1014 . 92 ILE CD1 C 13.1 0.1 1 1015 . 92 ILE C C 178.4 0.1 1 1016 . 93 PHE N N 123.4 0.1 1 1017 . 93 PHE H H 8.55 0.02 1 1018 . 93 PHE CA C 61.0 0.1 1 1019 . 93 PHE HA H 3.82 0.02 1 1020 . 93 PHE CB C 40.9 0.1 1 1021 . 93 PHE HB2 H 2.04 0.02 2 1022 . 93 PHE HB3 H 1.80 0.02 2 1023 . 93 PHE HD1 H 6.79 0.02 1 1024 . 93 PHE HD2 H 6.79 0.02 1 1025 . 93 PHE HE1 H 6.89 0.02 1 1026 . 93 PHE HE2 H 6.89 0.02 1 1027 . 93 PHE CD1 C 131.5 0.1 1 1028 . 93 PHE CE1 C 130.6 0.1 1 1029 . 93 PHE CZ C 129.1 0.1 1 1030 . 93 PHE HZ H 6.43 0.02 1 1031 . 93 PHE C C 177.8 0.1 1 1032 . 94 LEU N N 116.4 0.1 1 1033 . 94 LEU H H 8.80 0.02 1 1034 . 94 LEU CA C 58.0 0.1 1 1035 . 94 LEU HA H 3.57 0.02 1 1036 . 94 LEU CB C 40.6 0.1 1 1037 . 94 LEU HB2 H 1.34 0.02 2 1038 . 94 LEU HB3 H 1.71 0.02 2 1039 . 94 LEU CG C 28.3 0.1 1 1040 . 94 LEU HG H 1.68 0.02 1 1041 . 94 LEU HD1 H 0.79 0.02 2 1042 . 94 LEU HD2 H 0.78 0.02 2 1043 . 94 LEU CD1 C 25.4 0.1 1 1044 . 94 LEU CD2 C 23.1 0.1 1 1045 . 94 LEU C C 180.5 0.1 1 1046 . 95 GLY N N 103.5 0.1 1 1047 . 95 GLY H H 7.07 0.02 1 1048 . 95 GLY CA C 46.4 0.1 1 1049 . 95 GLY HA2 H 3.75 0.02 2 1050 . 95 GLY HA3 H 3.95 0.02 2 1051 . 95 GLY C C 174.8 0.1 1 1052 . 96 SER N N 114.8 0.1 1 1053 . 96 SER H H 7.57 0.02 1 1054 . 96 SER CA C 59.3 0.1 1 1055 . 96 SER HA H 4.50 0.02 1 1056 . 96 SER CB C 64.8 0.1 1 1057 . 96 SER HB2 H 4.04 0.02 2 1058 . 96 SER HB3 H 3.83 0.02 2 1059 . 96 SER C C 172.7 0.1 1 1060 . 97 LEU N N 120.1 0.1 1 1061 . 97 LEU H H 7.12 0.02 1 1062 . 97 LEU CA C 54.2 0.1 1 1063 . 97 LEU HA H 4.52 0.02 1 1064 . 97 LEU CB C 42.2 0.1 1 1065 . 97 LEU HB2 H 1.43 0.02 2 1066 . 97 LEU HB3 H 1.18 0.02 2 1067 . 97 LEU CG C 25.4 0.1 1 1068 . 97 LEU HG H 1.34 0.02 1 1069 . 97 LEU HD1 H -0.48 0.02 2 1070 . 97 LEU HD2 H 0.22 0.02 2 1071 . 97 LEU CD1 C 22.1 0.1 1 1072 . 97 LEU CD2 C 25.7 0.1 1 1073 . 97 LEU C C 176.7 0.1 1 1074 . 98 ASP N N 121.7 0.1 1 1075 . 98 ASP H H 8.75 0.02 1 1076 . 98 ASP CA C 54.8 0.1 1 1077 . 98 ASP HA H 4.57 0.02 1 1078 . 98 ASP CB C 42.8 0.1 1 1079 . 98 ASP HB2 H 2.36 0.02 2 1080 . 98 ASP HB3 H 2.18 0.02 2 1081 . 98 ASP C C 175.8 0.1 1 1082 . 99 LYS N N 116.2 0.1 1 1083 . 99 LYS H H 7.26 0.02 1 1084 . 99 LYS CA C 56.1 0.1 1 1085 . 99 LYS HA H 4.40 0.02 1 1086 . 99 LYS CB C 35.7 0.1 1 1087 . 99 LYS HB2 H 1.63 0.02 2 1088 . 99 LYS HB3 H 1.29 0.02 2 1089 . 99 LYS CG C 24.4 0.1 1 1090 . 99 LYS HG2 H 1.11 0.02 2 1091 . 99 LYS HG3 H 1.00 0.02 2 1092 . 99 LYS CD C 29.2 0.1 1 1093 . 99 LYS HD3 H 0.99 0.02 2 1094 . 99 LYS CE C 41.9 0.1 1 1095 . 99 LYS HE3 H 2.46 0.02 2 1096 . 99 LYS C C 173.9 0.1 1 1097 . 100 VAL N N 117.8 0.1 1 1098 . 100 VAL H H 7.96 0.02 1 1099 . 100 VAL CA C 60.6 0.1 1 1100 . 100 VAL HA H 5.26 0.02 1 1101 . 100 VAL CB C 35.7 0.1 1 1102 . 100 VAL HB H 1.95 0.02 1 1103 . 100 VAL HG1 H 0.85 0.02 2 1104 . 100 VAL HG2 H 0.81 0.02 2 1105 . 100 VAL CG1 C 22.1 0.1 1 1106 . 100 VAL CG2 C 19.9 0.1 1 1107 . 100 VAL C C 172.3 0.1 1 1108 . 101 LEU N N 132.9 0.1 1 1109 . 101 LEU H H 8.75 0.02 1 1110 . 101 LEU CA C 55.5 0.1 1 1111 . 101 LEU HA H 5.02 0.02 1 1112 . 101 LEU CB C 45.8 0.1 1 1113 . 101 LEU HB2 H 1.10 0.02 2 1114 . 101 LEU HB3 H 1.62 0.02 2 1115 . 101 LEU CG C 28.0 0.1 1 1116 . 101 LEU HG H 1.59 0.02 1 1117 . 101 LEU HD1 H 0.42 0.02 2 1118 . 101 LEU HD2 H 0.33 0.02 2 1119 . 101 LEU CD1 C 24.4 0.1 1 1120 . 101 LEU CD2 C 27.3 0.1 1 1121 . 101 LEU C C 175.1 0.1 1 1122 . 102 VAL N N 124.7 0.1 1 1123 . 102 VAL H H 7.55 0.02 1 1124 . 102 VAL CA C 61.0 0.1 1 1125 . 102 VAL HA H 5.26 0.02 1 1126 . 102 VAL CB C 35.7 0.1 1 1127 . 102 VAL HB H 1.60 0.02 1 1128 . 102 VAL HG1 H 0.85 0.02 2 1129 . 102 VAL HG2 H 0.67 0.02 2 1130 . 102 VAL CG1 C 21.8 0.1 1 1131 . 102 VAL CG2 C 21.5 0.1 1 1132 . 102 VAL C C 175.4 0.1 1 1133 . 103 ILE N N 125.5 0.1 1 1134 . 103 ILE H H 8.79 0.02 1 1135 . 103 ILE CA C 59.0 0.1 1 1136 . 103 ILE HA H 4.52 0.02 1 1137 . 103 ILE CB C 42.8 0.1 1 1138 . 103 ILE HB H 1.50 0.02 1 1139 . 103 ILE HG2 H 0.67 0.02 1 1140 . 103 ILE CG2 C 17.3 0.1 1 1141 . 103 ILE CG1 C 27.3 0.1 1 1142 . 103 ILE HG12 H 1.34 0.02 2 1143 . 103 ILE HG13 H 0.88 0.02 2 1144 . 103 ILE HD1 H 0.54 0.02 1 1145 . 103 ILE CD1 C 13.4 0.1 1 1146 . 103 ILE C C 175.1 0.1 1 1147 . 104 ASP N N 122.1 0.1 1 1148 . 104 ASP H H 8.36 0.02 1 1149 . 104 ASP CA C 52.5 0.1 1 1150 . 104 ASP HA H 6.31 0.02 1 1151 . 104 ASP CB C 44.8 0.1 1 1152 . 104 ASP HB3 H 2.12 0.02 2 1153 . 104 ASP C C 175.7 0.1 1 1154 . 105 TYR N N 117.5 0.1 1 1155 . 105 TYR H H 9.27 0.02 1 1156 . 105 TYR CA C 56.1 0.1 1 1157 . 105 TYR HA H 4.98 0.02 1 1158 . 105 TYR CB C 41.9 0.1 1 1159 . 105 TYR HB2 H 2.58 0.02 2 1160 . 105 TYR HB3 H 2.26 0.02 2 1161 . 105 TYR HD1 H 6.42 0.02 1 1162 . 105 TYR HD2 H 6.42 0.02 1 1163 . 105 TYR HE1 H 6.29 0.02 1 1164 . 105 TYR HE2 H 6.29 0.02 1 1165 . 105 TYR CD1 C 132.9 0.1 1 1166 . 105 TYR CE1 C 117.6 0.1 1 1167 . 105 TYR C C 171.5 0.1 1 1168 . 106 LYS N N 123.9 0.1 1 1169 . 106 LYS H H 8.89 0.02 1 1170 . 106 LYS CA C 52.2 0.1 1 1171 . 106 LYS HA H 4.97 0.02 1 1172 . 106 LYS CB C 33.8 0.1 1 1173 . 106 LYS HB2 H 1.60 0.02 2 1174 . 106 LYS HB3 H 1.35 0.02 2 1175 . 106 LYS CG C 24.7 0.1 1 1176 . 106 LYS HG2 H 1.24 0.02 2 1177 . 106 LYS HG3 H 1.02 0.02 2 1178 . 106 LYS CD C 29.2 0.1 1 1179 . 106 LYS HD3 H 1.35 0.02 2 1180 . 106 LYS CE C 42.2 0.1 1 1181 . 106 LYS HE3 H 2.72 0.02 2 1182 . 107 PRO CD C 50.6 0.1 1 1183 . 107 PRO CA C 63.9 0.1 1 1184 . 107 PRO HA H 3.75 0.02 1 1185 . 107 PRO CB C 31.2 0.1 1 1186 . 107 PRO HB2 H 0.96 0.02 2 1187 . 107 PRO HB3 H 1.32 0.02 2 1188 . 107 PRO CG C 27.3 0.1 1 1189 . 107 PRO HG2 H 1.52 0.02 2 1190 . 107 PRO HG3 H 1.08 0.02 2 1191 . 107 PRO HD2 H 3.02 0.02 2 1192 . 107 PRO HD3 H 3.50 0.02 2 1193 . 107 PRO C C 176.7 0.1 1 1194 . 108 THR N N 123.2 0.1 1 1195 . 108 THR H H 9.22 0.02 1 1196 . 108 THR CA C 62.9 0.1 1 1197 . 108 THR HA H 4.32 0.02 1 1198 . 108 THR CB C 70.7 0.1 1 1199 . 108 THR HB H 2.73 0.02 1 1200 . 108 THR HG2 H 1.08 0.02 1 1201 . 108 THR CG2 C 20.8 0.1 1 1202 . 108 THR C C 172.8 0.1 1 1203 . 109 SER N N 121.4 0.1 1 1204 . 109 SER H H 8.64 0.02 1 1205 . 109 SER CA C 57.7 0.1 1 1206 . 109 SER HA H 4.89 0.02 1 1207 . 109 SER CB C 64.8 0.1 1 1208 . 109 SER HB3 H 3.88 0.02 2 1209 . 109 SER C C 174.3 0.1 1 1210 . 110 VAL N N 123.6 0.1 1 1211 . 110 VAL H H 9.09 0.02 1 1212 . 110 VAL CA C 62.3 0.1 1 1213 . 110 VAL HA H 4.33 0.02 1 1214 . 110 VAL CB C 33.8 0.1 1 1215 . 110 VAL HB H 1.99 0.02 1 1216 . 110 VAL HG1 H 0.91 0.02 2 1217 . 110 VAL HG2 H 1.18 0.02 2 1218 . 110 VAL CG1 C 21.8 0.1 1 1219 . 110 VAL CG2 C 22.5 0.1 1 1220 . 110 VAL C C 175.8 0.1 1 1221 . 111 SER N N 123.5 0.1 1 1222 . 111 SER H H 8.70 0.02 1 1223 . 111 SER CA C 58.0 0.1 1 1224 . 111 SER HA H 4.51 0.02 1 1225 . 111 SER CB C 63.9 0.1 1 1226 . 111 SER HB2 H 3.75 0.02 2 1227 . 111 SER HB3 H 3.86 0.02 2 1228 . 111 SER C C 173.3 0.1 1 1229 . 112 LEU N N 132.0 0.1 1 1230 . 112 LEU H H 8.08 0.02 1 1231 . 112 LEU CA C 56.8 0.1 1 1232 . 112 LEU HA H 4.16 0.02 1 1233 . 112 LEU CB C 43.5 0.1 1 1234 . 112 LEU HB3 H 1.51 0.02 2 1235 . 112 LEU CG C 27.3 0.1 1 1236 . 112 LEU HG H 1.50 0.02 1 1237 . 112 LEU HD1 H 0.78 0.02 2 1238 . 112 LEU HD2 H 0.79 0.02 2 1239 . 112 LEU CD1 C 25.7 0.1 1 1240 . 112 LEU CD2 C 23.7 0.1 1 stop_ save_