data_4972 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignment of Crh, a protein involved in carbon catabolite repression in B. subtilis ; _BMRB_accession_number 4972 _BMRB_flat_file_name bmr4972.str _Entry_type original _Submission_date 2001-03-14 _Accession_date 2001-03-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Favier Adrien . . 2 Brutscher Bernhard . . 3 Blackledge M. . . 4 Galinier Anne . . 5 Deutscher J. . . 6 Penin Francois . . 7 Marion Dominique . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 486 "13C chemical shifts" 354 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-04-09 update BMRB 'addition of relation loop' 2002-09-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5757 'Crh dimer' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and dynamics of Crh, the Bacillus subtilis catabolite repression HPr ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21914565 _PubMed_ID 11916384 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Favier Adrien . . 2 Brutscher Bernhard . . 3 Blackledge M. . . 4 Galinier Anne . . 5 Deutscher J. . . 6 Penin Francois . . 7 Marion Dominique . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 317 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 131 _Page_last 144 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_Crh _Saveframe_category molecular_system _Mol_system_name Crh _Abbreviation_common Crh _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Crh $crh_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'phospho-carrier protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_crh_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'catabolite repression HPr' _Abbreviation_common Crh _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MVQQKVEVRLKTGLQARPAA LFVQEANRFTSDVFLEKDGK KVNAKSIMGLMSLAVSTGTE VTLIAQGEDEQEALEKLAAY VQEEVLQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLN 4 GLN 5 LYS 6 VAL 7 GLU 8 VAL 9 ARG 10 LEU 11 LYS 12 THR 13 GLY 14 LEU 15 GLN 16 ALA 17 ARG 18 PRO 19 ALA 20 ALA 21 LEU 22 PHE 23 VAL 24 GLN 25 GLU 26 ALA 27 ASN 28 ARG 29 PHE 30 THR 31 SER 32 ASP 33 VAL 34 PHE 35 LEU 36 GLU 37 LYS 38 ASP 39 GLY 40 LYS 41 LYS 42 VAL 43 ASN 44 ALA 45 LYS 46 SER 47 ILE 48 MET 49 GLY 50 LEU 51 MET 52 SER 53 LEU 54 ALA 55 VAL 56 SER 57 THR 58 GLY 59 THR 60 GLU 61 VAL 62 THR 63 LEU 64 ILE 65 ALA 66 GLN 67 GLY 68 GLU 69 ASP 70 GLU 71 GLN 72 GLU 73 ALA 74 LEU 75 GLU 76 LYS 77 LEU 78 ALA 79 ALA 80 TYR 81 VAL 82 GLN 83 GLU 84 GLU 85 VAL 86 LEU 87 GLN 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 BMRB 5757 Crh 100.00 93 100.00 100.00 1.05e-53 PDB 1K1C "Solution Structure Of Crh, The Bacillus Subtilis Catabolite Repression Hpr" 96.55 84 100.00 100.00 1.02e-50 PDB 1MO1 "Crystal Structure At 1.8 Angstroms Of Seleno Methionyled Crh, The Bacillus Subtilis Catabolite Repression Containing Protein Cr" 100.00 87 97.70 97.70 7.10e-51 PDB 1MU4 "Crystal Structure At 1.8 Angstroms Of The Bacillus Subtilis Catabolite Repression Histidine Containing Protein (crh)" 100.00 87 100.00 100.00 5.40e-53 PDB 2AK7 "Structure Of A Dimeric P-Ser-Crh" 98.85 86 98.84 98.84 1.85e-51 PDB 2RLZ "Solid-State Mas Nmr Structure Of The Dimer Crh" 97.70 85 100.00 100.00 1.15e-51 DBJ BAI87096 "phosphocarrier protein Chr [Bacillus subtilis subsp. natto BEST195]" 97.70 85 100.00 100.00 1.15e-51 DBJ BAM55550 "phosphocarrier protein Chr [Bacillus subtilis BEST7613]" 97.70 85 100.00 100.00 1.15e-51 DBJ BAM59563 "phosphocarrier protein Chr [Bacillus subtilis BEST7003]" 97.70 85 100.00 100.00 1.15e-51 DBJ GAK79281 "phosphocarrier protein Chr [Bacillus subtilis Miyagi-4]" 97.70 85 100.00 100.00 1.15e-51 EMBL CAB08060 "hypothetical protein [Bacillus subtilis]" 97.70 85 100.00 100.00 1.15e-51 EMBL CAB15479 "catabolite repression HPr-like protein [Bacillus subtilis subsp. subtilis str. 168]" 97.70 85 100.00 100.00 1.15e-51 EMBL CCU60557 "Catabolite repression HPr-like protein Crh [Bacillus subtilis E1]" 97.70 85 100.00 100.00 1.15e-51 EMBL CEI59278 "HPr-like protein Crh [Bacillus subtilis]" 97.70 85 100.00 100.00 1.15e-51 EMBL CEJ79135 "HPr-like protein Crh [Bacillus sp.]" 97.70 85 100.00 100.00 1.15e-51 GB ADM39440 "catabolite repression HPr-like protein [Bacillus subtilis subsp. spizizenii str. W23]" 97.70 85 100.00 100.00 1.15e-51 GB ADV94285 "phosphocarrier protein Chr [Bacillus subtilis BSn5]" 97.70 85 100.00 100.00 1.15e-51 GB AEP88381 "HPr like protein, Crh [Bacillus subtilis subsp. spizizenii TU-B-10]" 97.70 85 100.00 100.00 1.15e-51 GB AEP92509 "HPr like protein, Crh [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 97.70 85 100.00 100.00 1.15e-51 GB AFI30049 "phosphocarrier protein Chr [Bacillus sp. JS]" 97.70 85 100.00 100.00 1.15e-51 REF NP_391354 "HPr-like protein Crh [Bacillus subtilis subsp. subtilis str. 168]" 97.70 85 100.00 100.00 1.15e-51 REF WP_003219835 "MULTISPECIES: phosphate ABC transporter permease [Bacillales]" 97.70 85 100.00 100.00 1.15e-51 REF WP_024122965 "phosphate ABC transporter permease [Bacillus mojavensis]" 97.70 85 97.65 100.00 1.21e-50 REF WP_024713407 "phosphocarrier protein Chr [Bacillus tequilensis]" 97.70 85 98.82 98.82 7.15e-51 REF YP_003867749 "catabolite repression HPr-like protein [Bacillus subtilis subsp. spizizenii str. W23]" 97.70 85 100.00 100.00 1.15e-51 SP O06976 "RecName: Full=HPr-like protein Crh; AltName: Full=Catabolite repression HPr [Bacillus subtilis subsp. subtilis str. 168]" 97.70 85 100.00 100.00 1.15e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $crh_monomer . 1423 Eubacteria . Bacillus subtilis 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 $crh_monomer '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $crh_monomer . mM 0.4 0.5 '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $crh_monomer . mM 0.4 0.5 '[U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-edited_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-HSQC' _Sample_label . save_ save_3D_15N-edited_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY-HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_H(C)C(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)C(CO)NH-TOCSY _Sample_label . save_ save_(H)C(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _Sample_label . save_ save_H(C)CH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-edited NOESY-HSQC' '3D 15N-edited TOCSY-HSQC' HNCA HNCO CBCA(CO)NH H(C)C(CO)NH-TOCSY (H)C(CO)NH-TOCSY H(C)CH-TOCSY stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Crh _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 GLN HA H 4.47 0.10 1 2 . 3 GLN HB2 H 2.17 0.10 2 3 . 3 GLN HB3 H 2.02 0.10 2 4 . 3 GLN HG2 H 2.40 0.10 2 5 . 3 GLN HG3 H 2.31 0.10 2 6 . 3 GLN CA C 55.08 0.02 1 7 . 3 GLN CB C 32.53 0.02 1 8 . 3 GLN CG C 30.55 0.02 1 9 . 4 GLN H H 8.81 0.10 1 10 . 4 GLN HA H 4.66 0.10 1 11 . 4 GLN HB2 H 2.10 0.10 1 12 . 4 GLN HB3 H 2.10 0.10 1 13 . 4 GLN C C 172.38 0.02 1 14 . 4 GLN CA C 59.88 0.02 1 15 . 4 GLN CB C 34.55 0.02 1 16 . 4 GLN N N 121.37 0.02 1 17 . 5 LYS H H 8.25 0.10 1 18 . 5 LYS HA H 5.66 0.10 1 19 . 5 LYS HB2 H 1.76 0.10 2 20 . 5 LYS HB3 H 1.99 0.10 2 21 . 5 LYS HD2 H 2.00 0.10 2 22 . 5 LYS HD3 H 2.13 0.10 2 23 . 5 LYS C C 173.12 0.02 1 24 . 5 LYS CA C 53.36 0.02 1 25 . 5 LYS CB C 32.62 0.02 1 26 . 5 LYS CD C 31.95 0.02 1 27 . 5 LYS N N 116.16 0.02 1 28 . 6 VAL H H 8.77 0.10 1 29 . 6 VAL HA H 4.39 0.10 1 30 . 6 VAL HB H 2.21 0.10 1 31 . 6 VAL HG1 H 2.05 0.10 2 32 . 6 VAL HG2 H 1.74 0.10 2 33 . 6 VAL C C 175.73 0.02 1 34 . 6 VAL CA C 55.47 0.02 1 35 . 6 VAL CB C 33.23 0.02 1 36 . 6 VAL N N 119.92 0.02 1 37 . 7 GLU H H 8.63 0.10 1 38 . 7 GLU HA H 5.04 0.10 1 39 . 7 GLU HB2 H 1.92 0.10 2 40 . 7 GLU HB3 H 1.79 0.10 2 41 . 7 GLU HG2 H 2.12 0.10 1 42 . 7 GLU HG3 H 2.12 0.10 1 43 . 7 GLU C C 173.69 0.02 1 44 . 7 GLU CA C 55.59 0.02 1 45 . 7 GLU CB C 31.10 0.02 1 46 . 7 GLU CG C 37.07 0.02 1 47 . 7 GLU N N 127.68 0.02 1 48 . 8 VAL H H 9.21 0.10 1 49 . 8 VAL HA H 4.56 0.10 1 50 . 8 VAL HB H 1.80 0.10 1 51 . 8 VAL HG1 H 0.76 0.10 2 52 . 8 VAL HG2 H 0.70 0.10 2 53 . 8 VAL C C 176.34 0.02 1 54 . 8 VAL CA C 59.10 0.02 1 55 . 8 VAL CB C 35.31 0.02 1 56 . 8 VAL CG1 C 21.50 0.02 2 57 . 8 VAL CG2 C 19.77 0.02 2 58 . 8 VAL N N 121.61 0.02 1 59 . 9 ARG H H 8.31 0.10 1 60 . 9 ARG HA H 4.39 0.10 1 61 . 9 ARG HB2 H 1.79 0.10 1 62 . 9 ARG HB3 H 1.79 0.10 1 63 . 9 ARG HG2 H 1.70 0.10 2 64 . 9 ARG HG3 H 1.90 0.10 2 65 . 9 ARG C C 172.95 0.02 1 66 . 9 ARG CA C 54.46 0.02 1 67 . 9 ARG CB C 30.92 0.02 1 68 . 9 ARG CG C 36.10 0.02 1 69 . 9 ARG N N 123.92 0.02 1 70 . 10 LEU H H 8.40 0.10 1 71 . 10 LEU HA H 3.71 0.10 1 72 . 10 LEU HB2 H 2.18 0.10 1 73 . 10 LEU HB3 H 2.18 0.10 1 74 . 10 LEU HG H 2.21 0.10 1 75 . 10 LEU HD1 H 0.76 0.10 1 76 . 10 LEU HD2 H 0.76 0.10 1 77 . 10 LEU C C 175.40 0.02 1 78 . 10 LEU CA C 62.73 0.02 1 79 . 10 LEU CB C 30.26 0.02 1 80 . 10 LEU CD1 C 21.13 0.02 1 81 . 10 LEU CD2 C 21.13 0.02 1 82 . 10 LEU N N 124.59 0.02 1 83 . 11 LYS H H 8.49 0.10 1 84 . 11 LYS HA H 4.34 0.10 1 85 . 11 LYS HB2 H 1.43 0.10 2 86 . 11 LYS HB3 H 1.84 0.10 2 87 . 11 LYS HG2 H 1.92 0.10 2 88 . 11 LYS HG3 H 1.98 0.10 2 89 . 11 LYS HD2 H 1.59 0.10 2 90 . 11 LYS HD3 H 1.67 0.10 2 91 . 11 LYS HE2 H 3.15 0.10 2 92 . 11 LYS HE3 H 3.19 0.10 2 93 . 11 LYS C C 175.64 0.02 1 94 . 11 LYS CA C 55.27 0.02 1 95 . 11 LYS CB C 29.89 0.02 1 96 . 11 LYS CG C 26.26 0.02 1 97 . 11 LYS CD C 27.04 0.02 1 98 . 11 LYS CE C 42.56 0.02 1 99 . 11 LYS N N 128.87 0.02 1 100 . 12 THR H H 6.60 0.10 1 101 . 12 THR HA H 4.28 0.10 1 102 . 12 THR HB H 4.39 0.10 1 103 . 12 THR HG2 H 1.17 0.10 1 104 . 12 THR C C 175.72 0.02 1 105 . 12 THR CA C 60.60 0.02 1 106 . 12 THR CB C 69.65 0.02 1 107 . 12 THR CG2 C 21.08 0.02 2 108 . 12 THR N N 118.60 0.02 1 109 . 13 GLY H H 7.46 0.10 1 110 . 13 GLY HA2 H 4.28 0.10 2 111 . 13 GLY HA3 H 3.10 0.10 2 112 . 13 GLY C C 175.76 0.02 1 113 . 13 GLY CA C 44.56 0.02 1 114 . 13 GLY N N 107.03 0.02 1 115 . 14 LEU H H 7.97 0.10 1 116 . 14 LEU HA H 4.48 0.10 1 117 . 14 LEU HB2 H 1.41 0.10 2 118 . 14 LEU HB3 H 1.29 0.10 2 119 . 14 LEU HG H 1.22 0.10 1 120 . 14 LEU HD1 H 0.41 0.10 1 121 . 14 LEU HD2 H 0.41 0.10 1 122 . 14 LEU C C 172.98 0.02 1 123 . 14 LEU CA C 52.38 0.02 1 124 . 14 LEU CB C 40.51 0.02 1 125 . 14 LEU CG C 26.00 0.02 1 126 . 14 LEU CD1 C 23.67 0.02 1 127 . 14 LEU CD2 C 23.67 0.02 1 128 . 14 LEU N N 121.77 0.02 1 129 . 15 GLN H H 6.74 0.10 1 130 . 15 GLN HA H 4.38 0.10 1 131 . 15 GLN HB2 H 1.79 0.10 1 132 . 15 GLN HB3 H 1.79 0.10 1 133 . 15 GLN HG2 H 2.23 0.10 1 134 . 15 GLN HG3 H 2.23 0.10 1 135 . 15 GLN HE21 H 7.18 0.10 2 136 . 15 GLN HE22 H 6.75 0.10 2 137 . 15 GLN C C 174.70 0.02 1 138 . 15 GLN CA C 54.39 0.02 1 139 . 15 GLN CB C 30.90 0.02 1 140 . 15 GLN CG C 33.32 0.02 1 141 . 15 GLN N N 117.85 0.02 1 142 . 15 GLN NE2 N 111.23 0.02 2 143 . 16 ALA H H 8.48 0.10 1 144 . 16 ALA HA H 4.01 0.10 1 145 . 16 ALA HB H 1.49 0.10 1 146 . 16 ALA C C 173.83 0.02 1 147 . 16 ALA CA C 54.40 0.02 1 148 . 16 ALA CB C 17.46 0.02 1 149 . 16 ALA N N 122.07 0.02 1 150 . 17 ARG H H 8.65 0.10 1 151 . 17 ARG C C 170.99 0.02 1 152 . 17 ARG CA C 53.90 0.02 1 153 . 17 ARG N N 118.66 0.02 1 154 . 18 PRO HA H 4.32 0.10 1 155 . 18 PRO HB2 H 2.39 0.10 1 156 . 18 PRO HB3 H 2.39 0.10 1 157 . 18 PRO HG2 H 2.33 0.10 2 158 . 18 PRO HG3 H 1.97 0.10 2 159 . 18 PRO HD2 H 4.03 0.10 2 160 . 18 PRO HD3 H 3.71 0.10 2 161 . 18 PRO CA C 65.84 0.02 1 162 . 18 PRO CB C 31.41 0.02 1 163 . 18 PRO CG C 28.04 0.02 1 164 . 18 PRO CD C 49.23 0.02 1 165 . 19 ALA H H 7.85 0.10 1 166 . 19 ALA HA H 3.89 0.10 1 167 . 19 ALA HB H 1.16 0.10 1 168 . 19 ALA C C 179.43 0.02 1 169 . 19 ALA CA C 54.73 0.02 1 170 . 19 ALA CB C 17.18 0.02 1 171 . 19 ALA N N 118.97 0.02 1 172 . 20 ALA H H 7.69 0.10 1 173 . 20 ALA HA H 3.92 0.10 1 174 . 20 ALA HB H 1.50 0.10 1 175 . 20 ALA C C 177.93 0.02 1 176 . 20 ALA CA C 54.98 0.02 1 177 . 20 ALA CB C 17.25 0.02 1 178 . 20 ALA N N 120.83 0.02 1 179 . 21 LEU H H 8.14 0.10 1 180 . 21 LEU HA H 4.00 0.10 1 181 . 21 LEU HB2 H 1.94 0.10 2 182 . 21 LEU HB3 H 1.58 0.10 2 183 . 21 LEU HG H 1.64 0.10 1 184 . 21 LEU HD1 H 0.81 0.10 1 185 . 21 LEU HD2 H 0.76 0.10 1 186 . 21 LEU C C 176.57 0.02 1 187 . 21 LEU CA C 57.30 0.02 1 188 . 21 LEU CB C 40.53 0.02 1 189 . 21 LEU CG C 26.96 0.02 1 190 . 21 LEU CD1 C 24.75 0.02 1 191 . 21 LEU CD2 C 24.75 0.02 1 192 . 21 LEU N N 119.28 0.02 1 193 . 22 PHE H H 7.98 0.10 1 194 . 22 PHE HA H 3.43 0.10 1 195 . 22 PHE HB2 H 3.28 0.10 2 196 . 22 PHE HB3 H 2.91 0.10 2 197 . 22 PHE HD1 H 6.98 0.10 4 198 . 22 PHE HD2 H 6.98 0.10 4 199 . 22 PHE HE1 H 7.15 0.10 4 200 . 22 PHE HE2 H 7.15 0.10 4 201 . 22 PHE C C 178.94 0.02 1 202 . 22 PHE CA C 61.48 0.02 1 203 . 22 PHE CB C 38.69 0.02 1 204 . 22 PHE CD1 C 129.52 0.02 1 205 . 22 PHE CE1 C 132.32 0.02 1 206 . 22 PHE N N 122.21 0.02 1 207 . 23 VAL H H 8.11 0.10 1 208 . 23 VAL HA H 3.54 0.10 1 209 . 23 VAL HB H 2.03 0.10 1 210 . 23 VAL HG1 H 1.03 0.10 2 211 . 23 VAL HG2 H 0.77 0.10 2 212 . 23 VAL C C 176.57 0.02 1 213 . 23 VAL CA C 66.33 0.02 1 214 . 23 VAL CB C 31.19 0.02 1 215 . 23 VAL CG1 C 23.14 0.02 2 216 . 23 VAL CG2 C 21.14 0.02 2 217 . 23 VAL N N 119.16 0.02 1 218 . 24 GLN H H 7.70 0.10 1 219 . 24 GLN HA H 3.92 0.10 1 220 . 24 GLN HB2 H 2.11 0.10 1 221 . 24 GLN HB3 H 2.11 0.10 1 222 . 24 GLN HG2 H 2.32 0.10 2 223 . 24 GLN HG3 H 2.22 0.10 2 224 . 24 GLN HE21 H 7.43 0.10 2 225 . 24 GLN HE22 H 6.69 0.10 2 226 . 24 GLN C C 178.41 0.02 1 227 . 24 GLN CA C 58.85 0.02 1 228 . 24 GLN CB C 28.24 0.02 1 229 . 24 GLN CG C 33.66 0.02 1 230 . 24 GLN N N 119.78 0.02 1 231 . 24 GLN NE2 N 111.43 0.02 2 232 . 25 GLU H H 7.53 0.10 1 233 . 25 GLU HA H 3.85 0.10 1 234 . 25 GLU HB2 H 1.57 0.10 1 235 . 25 GLU HB3 H 1.57 0.10 1 236 . 25 GLU HG2 H 2.04 0.10 2 237 . 25 GLU HG3 H 1.72 0.10 2 238 . 25 GLU C C 178.53 0.02 1 239 . 25 GLU CA C 57.90 0.02 1 240 . 25 GLU CB C 28.00 0.02 1 241 . 25 GLU CG C 34.48 0.02 1 242 . 25 GLU N N 118.95 0.02 1 243 . 26 ALA H H 8.60 0.10 1 244 . 26 ALA HA H 3.88 0.10 1 245 . 26 ALA HB H 0.97 0.10 1 246 . 26 ALA C C 179.11 0.02 1 247 . 26 ALA CA C 54.97 0.02 1 248 . 26 ALA CB C 17.41 0.02 1 249 . 26 ALA N N 121.72 0.02 1 250 . 27 ASN H H 7.85 0.10 1 251 . 27 ASN HA H 4.34 0.10 1 252 . 27 ASN HB2 H 2.70 0.10 1 253 . 27 ASN HB3 H 2.70 0.10 1 254 . 27 ASN HD21 H 7.30 0.10 2 255 . 27 ASN HD22 H 6.96 0.10 2 256 . 27 ASN C C 178.70 0.02 1 257 . 27 ASN CA C 54.70 0.02 1 258 . 27 ASN CB C 39.18 0.02 1 259 . 27 ASN N N 112.27 0.02 1 260 . 27 ASN ND2 N 112.63 0.02 2 261 . 28 ARG H H 7.34 0.10 1 262 . 28 ARG HA H 3.86 0.10 1 263 . 28 ARG HB2 H 1.25 0.10 2 264 . 28 ARG HB3 H 1.10 0.10 2 265 . 28 ARG HG2 H 1.54 0.10 2 266 . 28 ARG HG3 H 1.27 0.10 2 267 . 28 ARG HD2 H 2.90 0.10 1 268 . 28 ARG HD3 H 2.90 0.10 1 269 . 28 ARG C C 175.73 0.02 1 270 . 28 ARG CA C 57.07 0.02 1 271 . 28 ARG CB C 29.06 0.02 1 272 . 28 ARG CG C 27.03 0.02 1 273 . 28 ARG CD C 42.80 0.02 1 274 . 28 ARG N N 118.21 0.02 1 275 . 29 PHE H H 7.19 0.10 1 276 . 29 PHE HA H 4.64 0.10 1 277 . 29 PHE HB2 H 3.31 0.10 2 278 . 29 PHE HB3 H 2.52 0.10 2 279 . 29 PHE HD1 H 6.97 0.10 4 280 . 29 PHE HD2 H 6.97 0.10 4 281 . 29 PHE HE1 H 6.97 0.10 4 282 . 29 PHE HE2 H 6.97 0.10 4 283 . 29 PHE C C 175.69 0.02 1 284 . 29 PHE CA C 57.25 0.02 1 285 . 29 PHE CB C 38.96 0.02 1 286 . 29 PHE CD1 C 132.32 0.02 1 287 . 29 PHE CE1 C 132.32 0.02 1 288 . 29 PHE N N 118.29 0.02 1 289 . 30 THR H H 10.96 0.10 1 290 . 30 THR HA H 4.04 0.10 1 291 . 30 THR HB H 4.13 0.10 1 292 . 30 THR HG2 H 1.18 0.10 1 293 . 30 THR C C 175.80 0.02 1 294 . 30 THR CA C 63.70 0.02 1 295 . 30 THR CB C 68.71 0.02 1 296 . 30 THR CG2 C 21.36 0.02 2 297 . 30 THR N N 120.62 0.02 1 298 . 31 SER H H 9.26 0.10 1 299 . 31 SER HA H 4.27 0.10 1 300 . 31 SER HB2 H 3.51 0.10 2 301 . 31 SER HB3 H 3.05 0.10 2 302 . 31 SER HG H 5.63 0.10 1 303 . 31 SER C C 177.31 0.02 1 304 . 31 SER CA C 61.16 0.02 1 305 . 31 SER CB C 64.68 0.02 1 306 . 31 SER N N 121.38 0.02 1 307 . 32 ASP H H 8.00 0.10 1 308 . 32 ASP HA H 4.38 0.10 1 309 . 32 ASP HB2 H 2.48 0.10 2 310 . 32 ASP HB3 H 2.42 0.10 2 311 . 32 ASP C C 173.73 0.02 1 312 . 32 ASP CA C 54.23 0.02 1 313 . 32 ASP CB C 41.54 0.02 1 314 . 32 ASP N N 121.68 0.02 1 315 . 33 VAL H H 8.42 0.10 1 316 . 33 VAL HA H 4.92 0.10 1 317 . 33 VAL HB H 1.39 0.10 1 318 . 33 VAL HG1 H 0.69 0.10 2 319 . 33 VAL HG2 H 0.58 0.10 2 320 . 33 VAL C C 175.68 0.02 1 321 . 33 VAL CA C 59.93 0.02 1 322 . 33 VAL CB C 34.51 0.02 1 323 . 33 VAL CG1 C 21.09 0.02 2 324 . 33 VAL CG2 C 19.77 0.02 2 325 . 33 VAL N N 121.08 0.02 1 326 . 34 PHE H H 9.48 0.10 1 327 . 34 PHE HA H 5.51 0.10 1 328 . 34 PHE HB2 H 2.95 0.10 2 329 . 34 PHE HB3 H 2.57 0.10 2 330 . 34 PHE HD1 H 6.84 0.10 4 331 . 34 PHE HD2 H 6.84 0.10 4 332 . 34 PHE HE1 H 7.16 0.10 4 333 . 34 PHE HE2 H 7.16 0.10 4 334 . 34 PHE C C 173.89 0.02 1 335 . 34 PHE CA C 54.95 0.02 1 336 . 34 PHE CB C 42.64 0.02 1 337 . 34 PHE CD1 C 132.17 0.02 1 338 . 34 PHE CE1 C 132.32 0.02 1 339 . 34 PHE N N 123.34 0.02 1 340 . 35 LEU H H 8.53 0.10 1 341 . 35 LEU HA H 5.32 0.10 1 342 . 35 LEU HB2 H 1.23 0.10 1 343 . 35 LEU HB3 H 1.23 0.10 1 344 . 35 LEU HG H 1.24 0.10 1 345 . 35 LEU HD1 H 1.42 0.10 1 346 . 35 LEU HD2 H 0.59 0.10 1 347 . 35 LEU C C 174.01 0.02 1 348 . 35 LEU CA C 53.43 0.02 1 349 . 35 LEU CB C 46.18 0.02 1 350 . 35 LEU CG C 26.84 0.02 1 351 . 35 LEU CD1 C 27.42 0.02 1 352 . 35 LEU CD2 C 25.58 0.02 1 353 . 35 LEU N N 120.38 0.02 1 354 . 36 GLU H H 9.17 0.10 1 355 . 36 GLU HA H 5.58 0.10 1 356 . 36 GLU HB2 H 1.89 0.10 2 357 . 36 GLU HB3 H 1.53 0.10 2 358 . 36 GLU HG2 H 1.80 0.10 2 359 . 36 GLU HG3 H 1.75 0.10 2 360 . 36 GLU C C 174.78 0.02 1 361 . 36 GLU CA C 53.68 0.02 1 362 . 36 GLU CB C 33.56 0.02 1 363 . 36 GLU CG C 36.07 0.02 1 364 . 36 GLU N N 124.74 0.02 1 365 . 37 LYS H H 8.43 0.10 1 366 . 37 LYS HA H 4.60 0.10 1 367 . 37 LYS HB2 H 1.72 0.10 2 368 . 37 LYS HB3 H 1.61 0.10 2 369 . 37 LYS HG2 H 1.46 0.10 2 370 . 37 LYS HG3 H 1.25 0.10 2 371 . 37 LYS HD2 H 1.66 0.10 2 372 . 37 LYS HD3 H 1.56 0.10 2 373 . 37 LYS HE2 H 3.02 0.10 1 374 . 37 LYS HE3 H 3.02 0.10 1 375 . 37 LYS C C 174.83 0.02 1 376 . 37 LYS CA C 55.21 0.02 1 377 . 37 LYS CB C 35.84 0.02 1 378 . 37 LYS CG C 24.32 0.02 1 379 . 37 LYS CD C 29.37 0.02 1 380 . 37 LYS CE C 41.85 0.02 1 381 . 37 LYS N N 125.87 0.02 1 382 . 38 ASP H H 9.36 0.10 1 383 . 38 ASP HA H 4.26 0.10 1 384 . 38 ASP HB2 H 2.92 0.10 2 385 . 38 ASP HB3 H 2.65 0.10 2 386 . 38 ASP C C 175.56 0.02 1 387 . 38 ASP CA C 55.44 0.02 1 388 . 38 ASP CB C 39.40 0.02 1 389 . 38 ASP N N 128.48 0.02 1 390 . 39 GLY H H 8.74 0.10 1 391 . 39 GLY HA2 H 4.07 0.10 2 392 . 39 GLY HA3 H 3.51 0.10 2 393 . 39 GLY C C 175.59 0.02 1 394 . 39 GLY CA C 45.07 0.02 1 395 . 39 GLY N N 104.39 0.02 1 396 . 40 LYS H H 7.75 0.10 1 397 . 40 LYS HA H 4.42 0.10 1 398 . 40 LYS HB2 H 1.75 0.10 1 399 . 40 LYS HB3 H 1.75 0.10 1 400 . 40 LYS HG2 H 1.32 0.10 2 401 . 40 LYS HG3 H 1.21 0.10 2 402 . 40 LYS HD2 H 1.60 0.10 1 403 . 40 LYS HD3 H 1.60 0.10 1 404 . 40 LYS HE2 H 2.90 0.10 1 405 . 40 LYS HE3 H 2.90 0.10 1 406 . 40 LYS C C 173.65 0.02 1 407 . 40 LYS CA C 55.08 0.02 1 408 . 40 LYS CB C 32.73 0.02 1 409 . 40 LYS CG C 24.36 0.02 1 410 . 40 LYS CD C 28.60 0.02 1 411 . 40 LYS CE C 41.78 0.02 1 412 . 40 LYS N N 123.17 0.02 1 413 . 41 LYS H H 8.31 0.10 1 414 . 41 LYS HA H 5.17 0.10 1 415 . 41 LYS HB2 H 1.58 0.10 2 416 . 41 LYS HB3 H 1.48 0.10 2 417 . 41 LYS HG2 H 1.12 0.10 2 418 . 41 LYS HG3 H 1.02 0.10 2 419 . 41 LYS HD2 H 1.17 0.10 1 420 . 41 LYS HD3 H 1.17 0.10 1 421 . 41 LYS HE2 H 2.24 0.10 2 422 . 41 LYS HE3 H 2.15 0.10 2 423 . 41 LYS C C 173.32 0.02 1 424 . 41 LYS CA C 54.51 0.02 1 425 . 41 LYS CB C 34.60 0.02 1 426 . 41 LYS CG C 24.72 0.02 1 427 . 41 LYS CD C 28.83 0.02 1 428 . 41 LYS CE C 40.52 0.02 1 429 . 41 LYS N N 125.85 0.02 1 430 . 42 VAL H H 9.06 0.10 1 431 . 42 VAL HA H 4.74 0.10 1 432 . 42 VAL HB H 1.97 0.10 1 433 . 42 VAL HG1 H 0.78 0.10 2 434 . 42 VAL HG2 H 0.68 0.10 2 435 . 42 VAL C C 176.29 0.02 1 436 . 42 VAL CA C 58.12 0.02 1 437 . 42 VAL CB C 35.06 0.02 1 438 . 42 VAL CG1 C 20.32 0.02 2 439 . 42 VAL CG2 C 17.77 0.02 2 440 . 42 VAL N N 119.05 0.02 1 441 . 43 ASN H H 8.57 0.10 1 442 . 43 ASN HA H 4.41 0.10 1 443 . 43 ASN HB2 H 2.94 0.10 2 444 . 43 ASN HB3 H 2.80 0.10 2 445 . 43 ASN HD21 H 6.87 0.10 2 446 . 43 ASN HD22 H 7.55 0.10 2 447 . 43 ASN C C 174.26 0.02 1 448 . 43 ASN CA C 53.10 0.02 1 449 . 43 ASN CB C 37.66 0.02 1 450 . 43 ASN N N 121.02 0.02 1 451 . 43 ASN ND2 N 111.04 0.02 2 452 . 44 ALA H H 8.94 0.10 1 453 . 44 ALA HA H 4.05 0.10 1 454 . 44 ALA HB H 1.16 0.10 1 455 . 44 ALA C C 175.52 0.02 1 456 . 44 ALA CA C 52.10 0.02 1 457 . 44 ALA CB C 18.49 0.02 1 458 . 44 ALA N N 129.89 0.02 1 459 . 45 LYS H H 7.75 0.10 1 460 . 45 LYS HA H 4.13 0.10 1 461 . 45 LYS HB2 H 2.08 0.10 1 462 . 45 LYS HB3 H 2.08 0.10 1 463 . 45 LYS HG2 H 1.62 0.10 1 464 . 45 LYS HG3 H 1.62 0.10 1 465 . 45 LYS HD2 H 1.25 0.10 2 466 . 45 LYS HD3 H 0.73 0.10 2 467 . 45 LYS HE2 H 3.02 0.10 1 468 . 45 LYS HE3 H 3.02 0.10 1 469 . 45 LYS C C 174.21 0.02 1 470 . 45 LYS CA C 55.37 0.02 1 471 . 45 LYS CB C 31.27 0.02 1 472 . 45 LYS CG C 26.66 0.02 1 473 . 45 LYS CD C 29.33 0.02 1 474 . 45 LYS CE C 42.07 0.02 1 475 . 45 LYS N N 109.29 0.02 1 476 . 46 SER H H 7.30 0.10 1 477 . 46 SER HA H 4.72 0.10 1 478 . 46 SER HB2 H 4.08 0.10 2 479 . 46 SER HB3 H 3.76 0.10 2 480 . 46 SER C C 175.84 0.02 1 481 . 46 SER CA C 54.20 0.02 1 482 . 46 SER CB C 64.11 0.02 1 483 . 46 SER N N 113.69 0.02 1 484 . 47 ILE H H 9.06 0.10 1 485 . 47 ILE HA H 3.82 0.10 1 486 . 47 ILE HB H 1.82 0.10 1 487 . 47 ILE HG12 H 1.47 0.10 2 488 . 47 ILE HG13 H 1.18 0.10 2 489 . 47 ILE HG2 H 0.93 0.10 1 490 . 47 ILE HD1 H 0.88 0.10 1 491 . 47 ILE C C 174.70 0.02 1 492 . 47 ILE CA C 63.55 0.02 1 493 . 47 ILE CB C 37.63 0.02 1 494 . 47 ILE CG1 C 28.93 0.02 1 495 . 47 ILE CG2 C 17.21 0.02 1 496 . 47 ILE CD1 C 13.18 0.02 1 497 . 47 ILE N N 129.99 0.02 1 498 . 48 MET H H 8.10 0.10 1 499 . 48 MET HA H 4.16 0.10 1 500 . 48 MET HB2 H 2.62 0.10 2 501 . 48 MET HB3 H 2.51 0.10 2 502 . 48 MET HG2 H 1.95 0.10 1 503 . 48 MET HG3 H 1.95 0.10 1 504 . 48 MET HE H 1.95 0.10 1 505 . 48 MET C C 176.90 0.02 1 506 . 48 MET CA C 57.87 0.02 1 507 . 48 MET CB C 31.70 0.02 1 508 . 48 MET CG C 31.44 0.02 1 509 . 48 MET CE C 16.38 0.02 1 510 . 48 MET N N 119.54 0.02 1 511 . 49 GLY H H 8.11 0.10 1 512 . 49 GLY HA2 H 3.79 0.10 1 513 . 49 GLY HA3 H 3.79 0.10 1 514 . 49 GLY C C 179.70 0.02 1 515 . 49 GLY CA C 46.88 0.02 1 516 . 49 GLY N N 108.81 0.02 1 517 . 50 LEU H H 8.19 0.10 1 518 . 50 LEU HA H 3.80 0.10 1 519 . 50 LEU HB2 H 1.74 0.10 2 520 . 50 LEU HB3 H 1.38 0.10 2 521 . 50 LEU HG H 1.65 0.10 1 522 . 50 LEU HD1 H 0.76 0.10 1 523 . 50 LEU HD2 H 0.67 0.10 1 524 . 50 LEU C C 176.49 0.02 1 525 . 50 LEU CA C 58.09 0.02 1 526 . 50 LEU CB C 41.82 0.02 1 527 . 50 LEU CG C 26.79 0.02 1 528 . 50 LEU CD1 C 25.67 0.02 1 529 . 50 LEU CD2 C 24.75 0.02 1 530 . 50 LEU N N 123.41 0.02 1 531 . 51 MET H H 8.50 0.10 1 532 . 51 MET HA H 4.25 0.10 1 533 . 51 MET HB2 H 2.72 0.10 2 534 . 51 MET HB3 H 2.50 0.10 2 535 . 51 MET HG2 H 2.11 0.10 1 536 . 51 MET HG3 H 2.11 0.10 1 537 . 51 MET HE H 2.11 0.10 1 538 . 51 MET C C 180.59 0.02 1 539 . 51 MET CA C 57.57 0.02 1 540 . 51 MET CB C 31.70 0.02 1 541 . 51 MET CG C 31.20 0.02 1 542 . 51 MET N N 117.67 0.02 1 543 . 52 SER H H 7.75 0.10 1 544 . 52 SER HA H 4.23 0.10 1 545 . 52 SER HB2 H 4.03 0.10 2 546 . 52 SER HB3 H 3.97 0.10 2 547 . 52 SER C C 179.11 0.02 1 548 . 52 SER CA C 60.64 0.02 1 549 . 52 SER CB C 62.78 0.02 1 550 . 52 SER N N 115.23 0.02 1 551 . 53 LEU H H 7.09 0.10 1 552 . 53 LEU HA H 4.20 0.10 1 553 . 53 LEU HB2 H 1.62 0.10 2 554 . 53 LEU HB3 H 1.45 0.10 2 555 . 53 LEU HG H 1.69 0.10 1 556 . 53 LEU HD1 H 0.77 0.10 1 557 . 53 LEU HD2 H 0.71 0.10 1 558 . 53 LEU C C 174.83 0.02 1 559 . 53 LEU CA C 54.57 0.02 1 560 . 53 LEU CB C 43.59 0.02 1 561 . 53 LEU CG C 25.77 0.02 1 562 . 53 LEU CD1 C 25.53 0.02 1 563 . 53 LEU CD2 C 23.14 0.02 1 564 . 53 LEU N N 121.15 0.02 1 565 . 54 ALA H H 7.55 0.10 1 566 . 54 ALA HA H 3.90 0.10 1 567 . 54 ALA HB H 1.21 0.10 1 568 . 54 ALA C C 175.96 0.02 1 569 . 54 ALA CA C 52.30 0.02 1 570 . 54 ALA CB C 16.46 0.02 1 571 . 54 ALA N N 121.18 0.02 1 572 . 55 VAL H H 8.96 0.10 1 573 . 55 VAL HA H 3.64 0.10 1 574 . 55 VAL HB H 1.94 0.10 1 575 . 55 VAL HG1 H 0.75 0.10 1 576 . 55 VAL HG2 H 0.75 0.10 1 577 . 55 VAL C C 176.17 0.02 1 578 . 55 VAL CA C 63.27 0.02 1 579 . 55 VAL CB C 30.92 0.02 1 580 . 55 VAL CG1 C 22.11 0.02 2 581 . 55 VAL CG2 C 21.76 0.02 2 582 . 55 VAL N N 120.94 0.02 1 583 . 56 SER H H 8.14 0.10 1 584 . 56 SER HA H 4.59 0.10 1 585 . 56 SER HB2 H 3.87 0.10 2 586 . 56 SER HB3 H 3.84 0.10 2 587 . 56 SER CA C 56.97 0.02 1 588 . 56 SER CB C 64.78 0.02 1 589 . 56 SER N N 124.54 0.02 1 590 . 57 THR H H 8.46 0.10 1 591 . 57 THR HA H 3.74 0.10 1 592 . 57 THR HB H 3.85 0.10 1 593 . 57 THR HG2 H 1.09 0.10 1 594 . 57 THR C C 174.62 0.02 1 595 . 57 THR CA C 64.81 0.02 1 596 . 57 THR CB C 68.49 0.02 1 597 . 57 THR CG2 C 20.29 0.02 2 598 . 57 THR N N 117.79 0.02 1 599 . 58 GLY H H 9.14 0.10 1 600 . 58 GLY HA2 H 4.16 0.10 2 601 . 58 GLY HA3 H 3.77 0.10 2 602 . 58 GLY C C 174.66 0.02 1 603 . 58 GLY CA C 45.00 0.02 1 604 . 58 GLY N N 115.61 0.02 1 605 . 59 THR H H 7.32 0.10 1 606 . 59 THR HA H 4.21 0.10 1 607 . 59 THR HB H 4.01 0.10 1 608 . 59 THR HG2 H 1.17 0.10 1 609 . 59 THR C C 174.05 0.02 1 610 . 59 THR CA C 62.26 0.02 1 611 . 59 THR CB C 69.65 0.02 1 612 . 59 THR CG2 C 21.46 0.02 2 613 . 59 THR N N 115.01 0.02 1 614 . 60 GLU H H 8.60 0.10 1 615 . 60 GLU HA H 5.06 0.10 1 616 . 60 GLU HB2 H 2.15 0.10 2 617 . 60 GLU HB3 H 1.87 0.10 2 618 . 60 GLU HG2 H 1.92 0.10 2 619 . 60 GLU HG3 H 1.87 0.10 2 620 . 60 GLU C C 172.91 0.02 1 621 . 60 GLU CA C 55.02 0.02 1 622 . 60 GLU CB C 30.90 0.02 1 623 . 60 GLU CG C 36.89 0.02 1 624 . 60 GLU N N 125.63 0.02 1 625 . 61 VAL H H 8.80 0.10 1 626 . 61 VAL HA H 4.88 0.10 1 627 . 61 VAL HB H 2.01 0.10 1 628 . 61 VAL HG1 H 0.76 0.10 2 629 . 61 VAL HG2 H 0.60 0.10 2 630 . 61 VAL C C 173.77 0.02 1 631 . 61 VAL CA C 58.55 0.02 1 632 . 61 VAL CB C 34.81 0.02 1 633 . 61 VAL CG1 C 22.36 0.02 2 634 . 61 VAL CG2 C 18.23 0.02 2 635 . 61 VAL N N 117.74 0.02 1 636 . 62 THR H H 8.79 0.10 1 637 . 62 THR HA H 4.87 0.10 1 638 . 62 THR HB H 4.01 0.10 1 639 . 62 THR HG2 H 0.94 0.10 1 640 . 62 THR C C 175.92 0.02 1 641 . 62 THR CA C 62.22 0.02 1 642 . 62 THR CB C 69.25 0.02 1 643 . 62 THR CG2 C 21.21 0.02 2 644 . 62 THR N N 117.47 0.02 1 645 . 63 LEU H H 8.78 0.10 1 646 . 63 LEU HA H 5.00 0.10 1 647 . 63 LEU HB2 H 1.51 0.10 2 648 . 63 LEU HB3 H 1.43 0.10 2 649 . 63 LEU HG H 1.29 0.10 1 650 . 63 LEU HD1 H 0.82 0.10 1 651 . 63 LEU HD2 H 0.82 0.10 1 652 . 63 LEU C C 173.36 0.02 1 653 . 63 LEU CA C 53.54 0.02 1 654 . 63 LEU CB C 44.87 0.02 1 655 . 63 LEU CG C 27.04 0.02 1 656 . 63 LEU CD1 C 24.95 0.02 1 657 . 63 LEU CD2 C 24.95 0.02 1 658 . 63 LEU N N 129.67 0.02 1 659 . 64 ILE H H 8.60 0.10 1 660 . 64 ILE HA H 4.80 0.10 1 661 . 64 ILE HB H 1.59 0.10 1 662 . 64 ILE HG12 H 1.36 0.10 2 663 . 64 ILE HG13 H 0.90 0.10 2 664 . 64 ILE HG2 H 0.87 0.10 1 665 . 64 ILE HD1 H 0.64 0.10 1 666 . 64 ILE C C 174.66 0.02 1 667 . 64 ILE CA C 59.73 0.02 1 668 . 64 ILE CB C 42.31 0.02 1 669 . 64 ILE CG1 C 27.59 0.02 1 670 . 64 ILE CG2 C 17.67 0.02 1 671 . 64 ILE CD1 C 14.60 0.02 1 672 . 64 ILE N N 123.35 0.02 1 673 . 65 ALA H H 8.95 0.10 1 674 . 65 ALA HA H 5.64 0.10 1 675 . 65 ALA HB H 1.11 0.10 1 676 . 65 ALA C C 174.17 0.02 1 677 . 65 ALA CA C 50.02 0.02 1 678 . 65 ALA CB C 22.67 0.02 1 679 . 65 ALA N N 127.00 0.02 1 680 . 66 GLN H H 8.78 0.10 1 681 . 66 GLN HA H 5.35 0.10 1 682 . 66 GLN HB2 H 2.05 0.10 2 683 . 66 GLN HB3 H 1.86 0.10 2 684 . 66 GLN HG2 H 2.30 0.10 1 685 . 66 GLN HG3 H 2.30 0.10 1 686 . 66 GLN HE21 H 7.59 0.10 2 687 . 66 GLN HE22 H 6.67 0.10 2 688 . 66 GLN C C 174.86 0.02 1 689 . 66 GLN CA C 53.47 0.02 1 690 . 66 GLN CB C 31.90 0.02 1 691 . 66 GLN CG C 33.56 0.02 1 692 . 66 GLN N N 119.70 0.02 1 693 . 66 GLN NE2 N 111.50 0.02 2 694 . 67 GLY H H 10.37 0.10 1 695 . 67 GLY HA2 H 4.75 0.10 2 696 . 67 GLY HA3 H 3.84 0.10 2 697 . 67 GLY C C 174.01 0.02 1 698 . 67 GLY CA C 45.28 0.02 1 699 . 67 GLY N N 119.44 0.02 1 700 . 68 GLU H H 8.92 0.10 1 701 . 68 GLU HA H 3.95 0.10 1 702 . 68 GLU HB2 H 1.91 0.10 1 703 . 68 GLU HB3 H 1.91 0.10 1 704 . 68 GLU HG2 H 2.25 0.10 1 705 . 68 GLU HG3 H 2.25 0.10 1 706 . 68 GLU C C 175.16 0.02 1 707 . 68 GLU CA C 59.17 0.02 1 708 . 68 GLU CB C 29.41 0.02 1 709 . 68 GLU CG C 35.84 0.02 1 710 . 68 GLU N N 118.75 0.02 1 711 . 69 ASP H H 7.18 0.10 1 712 . 69 ASP HA H 4.92 0.10 1 713 . 69 ASP HB2 H 3.37 0.10 2 714 . 69 ASP HB3 H 2.59 0.10 2 715 . 69 ASP C C 177.23 0.02 1 716 . 69 ASP CA C 51.05 0.02 1 717 . 69 ASP CB C 39.20 0.02 1 718 . 69 ASP N N 114.74 0.02 1 719 . 70 GLU H H 6.83 0.10 1 720 . 70 GLU HA H 3.62 0.10 1 721 . 70 GLU HB2 H 2.32 0.10 2 722 . 70 GLU HB3 H 1.66 0.10 2 723 . 70 GLU HG2 H 2.62 0.10 2 724 . 70 GLU HG3 H 2.00 0.10 2 725 . 70 GLU C C 176.30 0.02 1 726 . 70 GLU CA C 59.13 0.02 1 727 . 70 GLU CB C 26.52 0.02 1 728 . 70 GLU CG C 33.77 0.02 1 729 . 70 GLU N N 117.49 0.02 1 730 . 71 GLN H H 8.00 0.10 1 731 . 71 GLN HA H 3.83 0.10 1 732 . 71 GLN HB2 H 1.96 0.10 1 733 . 71 GLN HB3 H 1.96 0.10 1 734 . 71 GLN HG2 H 2.31 0.10 1 735 . 71 GLN HG3 H 2.31 0.10 1 736 . 71 GLN HE21 H 7.80 0.10 2 737 . 71 GLN HE22 H 6.66 0.10 2 738 . 71 GLN C C 176.13 0.02 1 739 . 71 GLN CA C 58.62 0.02 1 740 . 71 GLN CB C 27.32 0.02 1 741 . 71 GLN CG C 33.37 0.02 1 742 . 71 GLN N N 119.37 0.02 1 743 . 71 GLN NE2 N 112.55 0.02 2 744 . 72 GLU H H 7.85 0.10 1 745 . 72 GLU HA H 3.84 0.10 1 746 . 72 GLU HB2 H 1.96 0.10 1 747 . 72 GLU HB3 H 1.96 0.10 1 748 . 72 GLU HG2 H 2.28 0.10 1 749 . 72 GLU HG3 H 2.28 0.10 1 750 . 72 GLU C C 177.85 0.02 1 751 . 72 GLU CA C 58.62 0.02 1 752 . 72 GLU CB C 27.32 0.02 1 753 . 72 GLU CG C 36.32 0.02 1 754 . 72 GLU N N 121.19 0.02 1 755 . 73 ALA H H 8.04 0.10 1 756 . 73 ALA HA H 1.85 0.10 1 757 . 73 ALA HB H 0.45 0.10 1 758 . 73 ALA C C 177.84 0.02 1 759 . 73 ALA CA C 53.49 0.02 1 760 . 73 ALA CB C 17.43 0.02 1 761 . 73 ALA N N 121.63 0.02 1 762 . 74 LEU H H 7.58 0.10 1 763 . 74 LEU HA H 3.55 0.10 1 764 . 74 LEU HB2 H 1.65 0.10 2 765 . 74 LEU HB3 H 1.37 0.10 2 766 . 74 LEU HG H 1.43 0.10 1 767 . 74 LEU HD1 H 0.69 0.10 1 768 . 74 LEU HD2 H 0.69 0.10 1 769 . 74 LEU C C 178.57 0.02 1 770 . 74 LEU CA C 57.70 0.02 1 771 . 74 LEU CB C 41.60 0.02 1 772 . 74 LEU CG C 25.53 0.02 1 773 . 74 LEU CD1 C 25.28 0.02 1 774 . 74 LEU CD2 C 24.27 0.02 1 775 . 74 LEU N N 115.82 0.02 1 776 . 75 GLU H H 7.62 0.10 1 777 . 75 GLU HA H 3.81 0.10 1 778 . 75 GLU HB2 H 2.00 0.10 2 779 . 75 GLU HB3 H 1.95 0.10 2 780 . 75 GLU HG2 H 2.38 0.10 2 781 . 75 GLU HG3 H 2.13 0.10 2 782 . 75 GLU C C 178.13 0.02 1 783 . 75 GLU CA C 58.91 0.02 1 784 . 75 GLU CB C 29.35 0.02 1 785 . 75 GLU CG C 35.88 0.02 1 786 . 75 GLU N N 115.75 0.02 1 787 . 76 LYS H H 8.04 0.10 1 788 . 76 LYS HA H 4.09 0.10 1 789 . 76 LYS HB2 H 1.96 0.10 2 790 . 76 LYS HB3 H 1.87 0.10 2 791 . 76 LYS HG2 H 1.68 0.10 2 792 . 76 LYS HG3 H 1.50 0.10 2 793 . 76 LYS HD2 H 1.78 0.10 1 794 . 76 LYS HD3 H 1.78 0.10 1 795 . 76 LYS HE2 H 2.95 0.10 1 796 . 76 LYS HE3 H 2.95 0.10 1 797 . 76 LYS C C 180.28 0.02 1 798 . 76 LYS CA C 58.15 0.02 1 799 . 76 LYS CB C 31.70 0.02 1 800 . 76 LYS CG C 24.97 0.02 1 801 . 76 LYS CD C 28.07 0.02 1 802 . 76 LYS CE C 41.80 0.02 1 803 . 76 LYS N N 118.30 0.02 1 804 . 77 LEU H H 8.24 0.10 1 805 . 77 LEU HA H 4.13 0.10 1 806 . 77 LEU HB2 H 1.75 0.10 2 807 . 77 LEU HB3 H 1.27 0.10 2 808 . 77 LEU HG H 1.75 0.10 1 809 . 77 LEU HD1 H 0.51 0.10 1 810 . 77 LEU HD2 H 0.11 0.10 1 811 . 77 LEU C C 179.63 0.02 1 812 . 77 LEU CA C 57.29 0.02 1 813 . 77 LEU CB C 40.28 0.02 1 814 . 77 LEU CG C 26.24 0.02 1 815 . 77 LEU CD1 C 26.02 0.02 1 816 . 77 LEU CD2 C 19.81 0.02 1 817 . 77 LEU N N 119.63 0.02 1 818 . 78 ALA H H 8.64 0.10 1 819 . 78 ALA HA H 3.86 0.10 1 820 . 78 ALA HB H 1.26 0.10 1 821 . 78 ALA C C 178.70 0.02 1 822 . 78 ALA CA C 55.01 0.02 1 823 . 78 ALA CB C 17.23 0.02 1 824 . 78 ALA N N 121.42 0.02 1 825 . 79 ALA H H 7.25 0.10 1 826 . 79 ALA HA H 4.09 0.10 1 827 . 79 ALA HB H 1.47 0.10 1 828 . 79 ALA C C 179.63 0.02 1 829 . 79 ALA CA C 54.62 0.02 1 830 . 79 ALA CB C 17.71 0.02 1 831 . 79 ALA N N 118.24 0.02 1 832 . 80 TYR H H 7.78 0.10 1 833 . 80 TYR HA H 4.16 0.10 1 834 . 80 TYR HB2 H 3.36 0.10 2 835 . 80 TYR HB3 H 3.25 0.10 2 836 . 80 TYR HD1 H 7.08 0.10 1 837 . 80 TYR HD2 H 7.08 0.10 1 838 . 80 TYR HE1 H 6.71 0.10 1 839 . 80 TYR HE2 H 6.71 0.10 1 840 . 80 TYR C C 180.22 0.02 1 841 . 80 TYR CA C 61.39 0.02 1 842 . 80 TYR CB C 38.39 0.02 1 843 . 80 TYR CD1 C 132.75 0.02 2 844 . 80 TYR CE1 C 118.31 0.02 2 845 . 80 TYR N N 117.99 0.02 1 846 . 81 VAL H H 7.63 0.10 1 847 . 81 VAL HA H 4.08 0.10 1 848 . 81 VAL HB H 2.35 0.10 1 849 . 81 VAL HG1 H 1.05 0.10 1 850 . 81 VAL HG2 H 1.05 0.10 1 851 . 81 VAL C C 178.17 0.02 1 852 . 81 VAL CA C 63.06 0.02 1 853 . 81 VAL CB C 31.40 0.02 1 854 . 81 VAL CG1 C 22.68 0.02 2 855 . 81 VAL CG2 C 19.82 0.02 2 856 . 81 VAL N N 107.74 0.02 1 857 . 82 GLN H H 7.50 0.10 1 858 . 82 GLN HA H 4.25 0.10 1 859 . 82 GLN HB2 H 2.27 0.10 2 860 . 82 GLN HB3 H 2.06 0.10 2 861 . 82 GLN HG2 H 2.67 0.10 2 862 . 82 GLN HG3 H 2.52 0.10 2 863 . 82 GLN HE21 H 7.20 0.10 2 864 . 82 GLN HE22 H 6.84 0.10 2 865 . 82 GLN C C 175.84 0.02 1 866 . 82 GLN CA C 56.48 0.02 1 867 . 82 GLN CB C 29.96 0.02 1 868 . 82 GLN CG C 35.51 0.02 1 869 . 82 GLN N N 117.28 0.02 1 870 . 82 GLN NE2 N 111.24 0.02 2 871 . 83 GLU H H 7.30 0.10 1 872 . 83 GLU HA H 4.09 0.10 1 873 . 83 GLU HB2 H 2.02 0.10 2 874 . 83 GLU HB3 H 1.82 0.10 2 875 . 83 GLU HG2 H 2.15 0.10 1 876 . 83 GLU HG3 H 2.15 0.10 1 877 . 83 GLU C C 174.58 0.02 1 878 . 83 GLU CA C 56.06 0.02 1 879 . 83 GLU CB C 29.12 0.02 1 880 . 83 GLU CG C 36.06 0.02 1 881 . 83 GLU N N 119.18 0.02 1 882 . 84 GLU H H 8.24 0.10 1 883 . 84 GLU HA H 4.23 0.10 1 884 . 84 GLU HB2 H 1.95 0.10 2 885 . 84 GLU HB3 H 1.83 0.10 2 886 . 84 GLU HG2 H 2.21 0.10 2 887 . 84 GLU HG3 H 2.11 0.10 2 888 . 84 GLU C C 175.19 0.02 1 889 . 84 GLU CA C 56.57 0.02 1 890 . 84 GLU CB C 30.42 0.02 1 891 . 84 GLU CG C 36.39 0.02 1 892 . 84 GLU N N 119.08 0.02 1 893 . 85 VAL H H 7.87 0.10 1 894 . 85 VAL HA H 4.06 0.10 1 895 . 85 VAL HB H 1.92 0.10 1 896 . 85 VAL HG1 H 0.81 0.10 1 897 . 85 VAL HG2 H 0.81 0.10 1 898 . 85 VAL C C 176.86 0.02 1 899 . 85 VAL CA C 61.22 0.02 1 900 . 85 VAL CB C 33.03 0.02 1 901 . 85 VAL CG1 C 20.31 0.02 1 902 . 85 VAL CG2 C 20.31 0.02 1 903 . 85 VAL N N 118.92 0.02 1 904 . 86 LEU H H 8.21 0.10 1 905 . 86 LEU HA H 4.23 0.10 1 906 . 86 LEU HB2 H 1.46 0.10 2 907 . 86 LEU HB3 H 1.37 0.10 2 908 . 86 LEU HG H 1.45 0.10 1 909 . 86 LEU HD1 H 0.79 0.10 1 910 . 86 LEU HD2 H 0.67 0.10 1 911 . 86 LEU C C 175.40 0.02 1 912 . 86 LEU CA C 54.49 0.02 1 913 . 86 LEU CB C 41.98 0.02 1 914 . 86 LEU CG C 26.27 0.02 1 915 . 86 LEU CD1 C 24.66 0.02 1 916 . 86 LEU CD2 C 23.12 0.02 1 917 . 86 LEU N N 125.93 0.02 1 918 . 87 GLN H H 8.35 0.10 1 919 . 87 GLN HA H 4.20 0.10 1 920 . 87 GLN HB2 H 1.88 0.10 2 921 . 87 GLN HB3 H 1.78 0.10 2 922 . 87 GLN HG2 H 2.19 0.10 1 923 . 87 GLN HG3 H 2.19 0.10 1 924 . 87 GLN HE21 H 7.40 0.10 2 925 . 87 GLN HE22 H 6.72 0.10 2 926 . 87 GLN C C 176.99 0.02 1 927 . 87 GLN CA C 55.43 0.02 1 928 . 87 GLN CB C 28.89 0.02 1 929 . 87 GLN CG C 33.07 0.02 1 930 . 87 GLN N N 121.66 0.02 1 931 . 87 GLN NE2 N 112.44 0.02 2 stop_ save_