data_16905 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sma0114 ; _BMRB_accession_number 16905 _BMRB_flat_file_name bmr16905.str _Entry_type original _Submission_date 2010-04-29 _Accession_date 2010-04-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Response regulator' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sheftic Sarah . . 2 Gage Dan . . 3 Alexandrescu Andrei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 532 "13C chemical shifts" 478 "15N chemical shifts" 119 "coupling constants" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-10-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Sma0114_peaklist _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments for the Sinorhizobium meliloti response regulator Sma0114.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20936511 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sheftic Sarah R. . 2 Garcia Preston P. . 3 Robinson Victoria L. . 4 Gage Daniel J. . 5 Alexandrescu Andrei T. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 55 _Page_last 58 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sma0114, response regulator' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'response regulator' $Sma0114 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sma0114 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sma0114 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Response Regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; GSHMTERRLRVLVVEDESMI AMLIEDTLCELGHEVAATAS RMQEALDIARKGQFDIAIID VNLDGEPSYPVADILAERNV PFIFATGYGSKGLDTRYSNI PLLTKPFLDSELEAVLVQIS KEV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 GLU 7 ARG 8 ARG 9 LEU 10 ARG 11 VAL 12 LEU 13 VAL 14 VAL 15 GLU 16 ASP 17 GLU 18 SER 19 MET 20 ILE 21 ALA 22 MET 23 LEU 24 ILE 25 GLU 26 ASP 27 THR 28 LEU 29 CYS 30 GLU 31 LEU 32 GLY 33 HIS 34 GLU 35 VAL 36 ALA 37 ALA 38 THR 39 ALA 40 SER 41 ARG 42 MET 43 GLN 44 GLU 45 ALA 46 LEU 47 ASP 48 ILE 49 ALA 50 ARG 51 LYS 52 GLY 53 GLN 54 PHE 55 ASP 56 ILE 57 ALA 58 ILE 59 ILE 60 ASP 61 VAL 62 ASN 63 LEU 64 ASP 65 GLY 66 GLU 67 PRO 68 SER 69 TYR 70 PRO 71 VAL 72 ALA 73 ASP 74 ILE 75 LEU 76 ALA 77 GLU 78 ARG 79 ASN 80 VAL 81 PRO 82 PHE 83 ILE 84 PHE 85 ALA 86 THR 87 GLY 88 TYR 89 GLY 90 SER 91 LYS 92 GLY 93 LEU 94 ASP 95 THR 96 ARG 97 TYR 98 SER 99 ASN 100 ILE 101 PRO 102 LEU 103 LEU 104 THR 105 LYS 106 PRO 107 PHE 108 LEU 109 ASP 110 SER 111 GLU 112 LEU 113 GLU 114 ALA 115 VAL 116 LEU 117 VAL 118 GLN 119 ILE 120 SER 121 LYS 122 GLU 123 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 19286 entity_1 100.00 123 100.00 100.00 1.17e-82 PDB 2LPM "Chemical Shift And Structure Assignments For Sma0114" 100.00 123 100.00 100.00 1.17e-82 PDB 2M98 "Nmr Structure Of Bef3 Activated Sma0114" 100.00 123 100.00 100.00 1.17e-82 EMBL CCM71308 "two-component response regulator [Sinorhizobium meliloti Rm41]" 97.56 120 100.00 100.00 9.12e-80 EMBL CDH82688 "two-component response regulator [Sinorhizobium meliloti RU11/001]" 97.56 120 100.00 100.00 9.12e-80 GB AAK64716 "two-component response regulator [Sinorhizobium meliloti 1021]" 97.56 120 100.00 100.00 9.12e-80 GB AEG06710 "response regulator receiver protein [Sinorhizobium meliloti BL225C]" 97.56 120 100.00 100.00 9.12e-80 GB AEG57042 "response regulator receiver protein [Sinorhizobium meliloti AK83]" 97.56 120 100.00 100.00 9.12e-80 GB AEH82764 "two-component response regulator [Sinorhizobium meliloti SM11]" 97.56 120 100.00 100.00 9.12e-80 GB AGG69741 "two-component response regulator [Sinorhizobium meliloti 2011]" 97.56 120 100.00 100.00 9.12e-80 REF NP_435304 "two-component response regulator [Sinorhizobium meliloti 1021]" 97.56 120 100.00 100.00 9.12e-80 REF WP_010967059 "hypothetical protein [Sinorhizobium meliloti]" 97.56 120 100.00 100.00 9.12e-80 REF WP_033048070 "chemotaxis protein CheY [Sinorhizobium meliloti]" 97.56 120 98.33 98.33 4.79e-78 REF WP_046066705 "chemotaxis protein CheY [Sinorhizobium meliloti]" 97.56 120 99.17 99.17 6.94e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sma0114 'Sinorhizobium meliloti' 382 Bacteria . Sinorhizobium meliloti 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 $Sma0114 'recombinant technology' . Escherichia coli . pET28(+) 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 $Sma0114 500 uM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sma0114 500 uM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_HSQC_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced to DSS for proton and IUPAC for other nuclei' 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 C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'response regulator' _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 3 HIS HD2 H 7.1700 0.05 1 2 3 3 HIS HE1 H 8.3200 0.05 1 3 3 3 HIS C C 174.66 0.10 1 4 3 3 HIS CD2 C 119.76 0.55 1 5 3 3 HIS CE1 C 136.71 0.55 1 6 4 4 MET H H 8.4413 0.01 1 7 4 4 MET HA H 4.7803 0.10 1 8 4 4 MET HG2 H 2.4800 0.10 2 9 4 4 MET C C 176.14 0.10 1 10 4 4 MET CA C 55.940 0.60 1 11 4 4 MET CB C 33.440 0.60 1 12 4 4 MET N N 121.52 0.15 1 13 5 5 THR H H 8.1003 0.01 1 14 5 5 THR HA H 4.7703 0.10 1 15 5 5 THR HB H 4.2400 0.10 1 16 5 5 THR HG2 H 1.1600 0.10 1 17 5 5 THR C C 174.30 0.10 1 18 5 5 THR CA C 62.190 0.60 1 19 5 5 THR CB C 69.690 0.60 1 20 5 5 THR CG2 C 21.180 0.60 1 21 5 5 THR N N 115.31 0.15 1 22 6 6 GLU H H 8.4343 0.01 1 23 6 6 GLU HA H 4.6703 0.10 1 24 6 6 GLU HB2 H 2.3300 0.10 1 25 6 6 GLU HB3 H 2.0100 0.10 1 26 6 6 GLU C C 176.06 0.10 1 27 6 6 GLU CA C 57.190 0.60 1 28 6 6 GLU CB C 30.310 0.60 1 29 6 6 GLU CG C 36.180 0.60 1 30 6 6 GLU N N 123.61 0.15 1 31 7 7 ARG H H 8.0443 0.01 1 32 7 7 ARG HA H 4.6403 0.10 1 33 7 7 ARG HB2 H 1.5600 0.10 2 34 7 7 ARG HB3 H 1.8200 0.10 2 35 7 7 ARG HD2 H 3.1400 0.10 2 36 7 7 ARG C C 174.61 0.10 1 37 7 7 ARG CA C 55.870 0.60 1 38 7 7 ARG CB C 30.800 0.60 1 39 7 7 ARG CD C 43.680 0.60 1 40 7 7 ARG CG C 26.800 0.60 1 41 7 7 ARG N N 120.91 0.15 1 42 8 8 ARG H H 8.3133 0.01 1 43 8 8 ARG HA H 4.5603 0.10 1 44 8 8 ARG HB2 H 1.4800 0.10 1 45 8 8 ARG HB3 H 1.8000 0.10 1 46 8 8 ARG HD2 H 3.1400 0.10 2 47 8 8 ARG C C 176.07 0.10 1 48 8 8 ARG CA C 55.310 0.60 1 49 8 8 ARG CB C 30.930 0.60 1 50 8 8 ARG CD C 43.680 0.60 1 51 8 8 ARG CG C 27.430 0.60 1 52 8 8 ARG N N 125.45 0.15 1 53 9 9 LEU H H 11.109 0.01 1 54 9 9 LEU HA H 4.5303 0.10 1 55 9 9 LEU HB2 H 1.3400 0.10 2 56 9 9 LEU HD1 H 0.9500 0.10 2 57 9 9 LEU C C 175.99 0.10 1 58 9 9 LEU CA C 54.060 0.60 1 59 9 9 LEU CB C 43.430 0.60 1 60 9 9 LEU CD1 C 22.430 0.60 2 61 9 9 LEU CG C 24.930 0.60 4 62 9 9 LEU N N 130.27 0.15 1 63 10 10 ARG H H 9.6103 0.01 1 64 10 10 ARG HA H 4.9503 0.10 1 65 10 10 ARG HB2 H 1.8800 0.10 1 66 10 10 ARG HB3 H 1.7700 0.10 1 67 10 10 ARG HD2 H 3.2400 0.10 2 68 10 10 ARG HG2 H 1.4800 0.10 2 69 10 10 ARG C C 177.55 0.10 1 70 10 10 ARG CA C 54.690 0.60 1 71 10 10 ARG CB C 30.930 0.60 1 72 10 10 ARG CD C 43.050 0.60 1 73 10 10 ARG CG C 26.800 0.60 1 74 10 10 ARG N N 121.37 0.15 1 75 11 11 VAL H H 9.2103 0.01 1 76 11 11 VAL HA H 4.7403 0.10 1 77 11 11 VAL HB H 1.9800 0.10 1 78 11 11 VAL HG1 H 0.7100 0.10 2 79 11 11 VAL C C 176.31 0.10 1 80 11 11 VAL CA C 61.560 0.60 1 81 11 11 VAL CB C 34.680 0.60 1 82 11 11 VAL CG1 C 20.940 0.60 2 83 11 11 VAL N N 125.04 0.15 1 84 12 12 LEU H H 8.2743 0.01 1 85 12 12 LEU HA H 4.6403 0.10 1 86 12 12 LEU HD1 H 0.8400 0.10 2 87 12 12 LEU HD2 H 0.9200 0.10 2 88 12 12 LEU C C 173.96 0.10 1 89 12 12 LEU CA C 54.060 0.60 1 90 12 12 LEU CB C 41.560 0.60 1 91 12 12 LEU CD1 C 24.300 0.60 2 92 12 12 LEU CD2 C 22.430 0.60 2 93 12 12 LEU CG C 26.800 0.60 1 94 12 12 LEU N N 130.02 0.15 1 95 13 13 VAL H H 8.3593 0.01 1 96 13 13 VAL HA H 4.6703 0.10 1 97 13 13 VAL HB H 2.1200 0.10 1 98 13 13 VAL HG1 H 0.8500 0.10 2 99 13 13 VAL HG2 H 0.6800 0.10 2 100 13 13 VAL C C 174.30 0.10 1 101 13 13 VAL CA C 61.560 0.60 1 102 13 13 VAL CB C 33.430 0.60 1 103 13 13 VAL CG1 C 20.940 0.60 2 104 13 13 VAL N N 128.13 0.15 1 105 14 14 VAL H H 8.8363 0.01 1 106 14 14 VAL HA H 4.9903 0.10 1 107 14 14 VAL HB H 2.1200 0.10 1 108 14 14 VAL HG1 H 0.8400 0.10 2 109 14 14 VAL HG2 H 0.7300 0.10 2 110 14 14 VAL C C 173.81 0.10 1 111 14 14 VAL CA C 60.940 0.60 1 112 14 14 VAL CB C 32.180 0.60 1 113 14 14 VAL CG1 C 23.050 0.60 2 114 14 14 VAL CG2 C 19.930 0.60 2 115 14 14 VAL N N 128.41 0.15 1 116 15 15 GLU H H 7.9533 0.01 1 117 15 15 GLU HA H 4.5603 0.10 1 118 15 15 GLU HB2 H 2.2200 0.10 2 119 15 15 GLU HB3 H 1.5900 0.10 2 120 15 15 GLU C C 173.43 0.10 1 121 15 15 GLU CA C 55.310 0.60 1 122 15 15 GLU CB C 32.180 0.60 1 123 15 15 GLU CG C 38.050 0.60 1 124 15 15 GLU N N 124.91 0.15 1 125 16 16 ASP H H 9.3553 0.01 1 126 16 16 ASP HA H 4.5603 0.10 1 127 16 16 ASP HB2 H 2.7600 0.10 2 128 16 16 ASP HB3 H 3.1400 0.10 2 129 16 16 ASP C C 176.63 0.10 1 130 16 16 ASP CA C 54.690 0.60 1 131 16 16 ASP CB C 41.560 0.60 1 132 16 16 ASP N N 125.84 0.15 1 133 17 17 GLU H H 8.5193 0.01 1 134 17 17 GLU HA H 4.3603 0.10 1 135 17 17 GLU HB2 H 2.1500 0.10 2 136 17 17 GLU HG2 H 2.4800 0.10 2 137 17 17 GLU CA C 56.250 0.60 1 138 17 17 GLU CB C 29.690 0.60 1 139 17 17 GLU N N 123.56 0.15 1 140 18 18 SER H H 8.9520 0.01 1 141 18 18 SER HA H 4.3703 0.10 1 142 18 18 SER C C 177.10 0.10 1 143 18 18 SER CA C 62.210 0.60 1 144 18 18 SER N N 123.07 0.15 1 145 19 19 MET H H 9.0273 0.01 1 146 19 19 MET HA H 4.2403 0.10 1 147 19 19 MET HB2 H 2.2600 0.10 2 148 19 19 MET HG2 H 2.5800 0.10 2 149 19 19 MET C C 178.83 0.10 1 150 19 19 MET CA C 59.060 0.60 1 151 19 19 MET CB C 32.180 0.60 1 152 19 19 MET CG C 31.800 0.60 1 153 19 19 MET N N 119.89 0.15 1 154 20 20 ILE H H 7.1913 0.01 1 155 20 20 ILE HA H 3.8203 0.10 1 156 20 20 ILE HB H 2.0900 0.10 1 157 20 20 ILE HD1 H 0.2200 0.10 1 158 20 20 ILE HG12 H 1.7400 0.10 2 159 20 20 ILE HG13 H 1.3800 0.10 2 160 20 20 ILE HG2 H 0.6600 0.10 1 161 20 20 ILE C C 177.66 0.10 1 162 20 20 ILE CA C 61.560 0.60 1 163 20 20 ILE CB C 35.930 0.60 1 164 20 20 ILE CD1 C 12.810 0.60 1 165 20 20 ILE CG1 C 27.430 0.60 1 166 20 20 ILE CG2 C 17.430 0.60 1 167 20 20 ILE N N 118.67 0.15 1 168 21 21 ALA H H 8.3643 0.01 1 169 21 21 ALA HA H 3.7103 0.10 1 170 21 21 ALA HB H 1.3700 0.10 1 171 21 21 ALA C C 179.28 0.10 1 172 21 21 ALA CA C 55.940 0.60 1 173 21 21 ALA CB C 17.800 0.60 1 174 21 21 ALA N N 123.58 0.15 1 175 22 22 MET H H 8.0903 0.01 1 176 22 22 MET HA H 4.2403 0.10 1 177 22 22 MET HB2 H 2.1200 0.10 2 178 22 22 MET HG2 H 2.5900 0.10 2 179 22 22 MET C C 177.49 0.10 1 180 22 22 MET CA C 59.060 0.60 1 181 22 22 MET CB C 32.810 0.60 1 182 22 22 MET N N 115.87 0.15 1 183 23 23 LEU H H 7.4813 0.01 1 184 23 23 LEU HA H 4.3503 0.10 1 185 23 23 LEU HB2 H 1.8000 0.10 1 186 23 23 LEU HB3 H 2.1200 0.10 1 187 23 23 LEU HD1 H 0.9100 0.10 2 188 23 23 LEU HD2 H 0.7200 0.10 2 189 23 23 LEU HG H 1.6000 0.10 1 190 23 23 LEU C C 180.94 0.10 1 191 23 23 LEU CA C 57.910 0.60 1 192 23 23 LEU CB C 42.180 0.60 1 193 23 23 LEU CD1 C 24.930 0.60 2 194 23 23 LEU N N 120.39 0.15 1 195 24 24 ILE H H 8.6423 0.01 1 196 24 24 ILE HA H 3.4600 0.10 1 197 24 24 ILE HB H 1.9300 0.10 1 198 24 24 ILE HD1 H 0.6700 0.10 1 199 24 24 ILE HG12 H 1.3900 0.10 2 200 24 24 ILE HG13 H 1.3400 0.10 2 201 24 24 ILE HG2 H 0.7300 0.10 1 202 24 24 ILE C C 177.27 0.10 1 203 24 24 ILE CA C 66.560 0.60 1 204 24 24 ILE CB C 38.430 0.60 1 205 24 24 ILE CD1 C 14.060 0.60 1 206 24 24 ILE CG1 C 29.300 0.60 1 207 24 24 ILE CG2 C 18.050 0.60 1 208 24 24 ILE N N 120.85 0.15 1 209 25 25 GLU H H 8.5193 0.01 1 210 25 25 GLU HA H 3.7103 0.10 1 211 25 25 GLU HB2 H 2.2200 0.10 2 212 25 25 GLU HG2 H 2.4800 0.10 2 213 25 25 GLU C C 178.35 0.10 1 214 25 25 GLU CA C 60.940 0.60 1 215 25 25 GLU CB C 29.060 0.60 1 216 25 25 GLU CG C 34.930 0.60 1 217 25 25 GLU N N 119.58 0.15 1 218 26 26 ASP H H 8.8553 0.01 1 219 26 26 ASP HA H 4.3503 0.10 1 220 26 26 ASP HB2 H 2.6700 0.10 1 221 26 26 ASP HB3 H 2.8600 0.10 1 222 26 26 ASP C C 179.50 0.10 1 223 26 26 ASP CA C 57.810 0.60 1 224 26 26 ASP CB C 40.310 0.60 1 225 26 26 ASP N N 119.55 0.15 1 226 27 27 THR H H 8.1143 0.01 1 227 27 27 THR HA H 4.2403 0.10 1 228 27 27 THR HB H 4.0300 0.10 1 229 27 27 THR HG2 H 1.3700 0.10 1 230 27 27 THR C C 176.31 0.10 1 231 27 27 THR CA C 67.190 0.60 1 232 27 27 THR CB C 68.440 0.60 1 233 27 27 THR CG2 C 21.800 0.60 1 234 27 27 THR N N 117.35 0.15 1 235 28 28 LEU H H 8.6313 0.01 1 236 28 28 LEU HA H 3.9203 0.10 1 237 28 28 LEU HB2 H 1.0300 0.10 1 238 28 28 LEU HB3 H 2.0100 0.10 1 239 28 28 LEU HD1 H 0.7000 0.10 2 240 28 28 LEU C C 178.80 0.10 1 241 28 28 LEU CA C 58.440 0.60 1 242 28 28 LEU CB C 41.560 0.60 1 243 28 28 LEU CD1 C 23.680 0.60 2 244 28 28 LEU CG C 27.430 0.60 1 245 28 28 LEU N N 120.39 0.15 1 246 29 29 CYS H H 8.2103 0.01 1 247 29 29 CYS HA H 4.6703 0.10 1 248 29 29 CYS HB2 H 3.0400 0.10 1 249 29 29 CYS HB3 H 3.1800 0.10 1 250 29 29 CYS C C 179.38 0.10 1 251 29 29 CYS CA C 62.810 0.60 1 252 29 29 CYS CB C 26.560 0.60 1 253 29 29 CYS N N 116.95 0.15 1 254 30 30 GLU H H 8.0403 0.01 1 255 30 30 GLU HA H 4.1303 0.10 1 256 30 30 GLU HB2 H 2.2000 0.10 2 257 30 30 GLU HG2 H 2.3300 0.10 2 258 30 30 GLU C C 178.31 0.10 1 259 30 30 GLU CA C 59.070 0.60 1 260 30 30 GLU CB C 29.060 0.60 1 261 30 30 GLU CG C 34.930 0.60 1 262 30 30 GLU N N 122.80 0.15 1 263 31 31 LEU H H 7.6623 0.01 1 264 31 31 LEU HA H 4.2403 0.10 1 265 31 31 LEU HB2 H 1.9000 0.10 1 266 31 31 LEU HB3 H 1.5900 0.10 1 267 31 31 LEU HD1 H 0.8400 0.10 2 268 31 31 LEU C C 176.32 0.10 1 269 31 31 LEU CA C 55.310 0.60 1 270 31 31 LEU CB C 43.430 0.60 1 271 31 31 LEU CD1 C 21.800 0.60 2 272 31 31 LEU CG C 25.550 0.60 1 273 31 31 LEU N N 116.93 0.15 1 274 32 32 GLY H H 7.5953 0.01 1 275 32 32 GLY HA2 H 4.0303 0.10 2 276 32 32 GLY HA3 H 3.6000 0.10 2 277 32 32 GLY C C 174.02 0.10 1 278 32 32 GLY CA C 45.310 0.60 1 279 32 32 GLY N N 105.42 0.15 1 280 33 33 HIS H H 7.7823 0.01 1 281 33 33 HIS HA H 5.2003 0.10 1 282 33 33 HIS HB2 H 2.6500 0.10 1 283 33 33 HIS HB3 H 3.3900 0.10 1 284 33 33 HIS HD2 H 6.4700 0.10 1 285 33 33 HIS HE1 H 7.8500 0.10 1 286 33 33 HIS C C 173.41 0.10 1 287 33 33 HIS CA C 55.310 0.60 1 288 33 33 HIS CB C 32.810 0.60 1 289 33 33 HIS CD2 C 115.93 0.60 1 290 33 33 HIS CE1 C 139.85 0.60 1 291 33 33 HIS N N 119.40 0.15 1 292 34 34 GLU H H 8.8593 0.01 1 293 34 34 GLU HA H 4.6703 0.10 1 294 34 34 GLU HB2 H 2.0100 0.10 2 295 34 34 GLU HB3 H 1.9000 0.10 2 296 34 34 GLU C C 175.27 0.10 1 297 34 34 GLU CA C 54.690 0.60 1 298 34 34 GLU CB C 34.060 0.60 1 299 34 34 GLU CG C 36.180 0.60 1 300 34 34 GLU N N 117.84 0.15 1 301 35 35 VAL H H 8.8773 0.01 1 302 35 35 VAL HA H 4.6703 0.10 1 303 35 35 VAL HB H 1.4800 0.10 1 304 35 35 VAL HG1 H 1.1600 0.10 2 305 35 35 VAL HG2 H 0.8300 0.10 2 306 35 35 VAL C C 175.82 0.10 1 307 35 35 VAL CA C 62.190 0.60 1 308 35 35 VAL CB C 33.430 0.60 1 309 35 35 VAL CG1 C 21.800 0.60 2 310 35 35 VAL N N 125.76 0.15 1 311 36 36 ALA H H 9.1123 0.01 1 312 36 36 ALA HA H 4.2403 0.10 1 313 36 36 ALA HB H 1.3700 0.10 1 314 36 36 ALA C C 177.49 0.10 1 315 36 36 ALA CA C 53.440 0.60 1 316 36 36 ALA CB C 20.310 0.60 1 317 36 36 ALA N N 132.95 0.15 1 318 37 37 ALA H H 7.4683 0.01 1 319 37 37 ALA HA H 4.4203 0.10 1 320 37 37 ALA HB H 1.3500 0.10 1 321 37 37 ALA C C 174.74 0.10 1 322 37 37 ALA CA C 51.560 0.60 1 323 37 37 ALA CB C 21.560 0.60 1 324 37 37 ALA N N 115.45 0.15 1 325 38 38 THR H H 8.1743 0.01 1 326 38 38 THR HA H 5.4803 0.10 1 327 38 38 THR HB H 4.0000 0.10 1 328 38 38 THR HG2 H 1.0300 0.10 1 329 38 38 THR C C 173.33 0.10 1 330 38 38 THR CA C 59.690 0.60 1 331 38 38 THR CB C 70.940 0.60 1 332 38 38 THR N N 113.26 0.15 1 333 39 39 ALA H H 8.6193 0.01 1 334 39 39 ALA HA H 4.6403 0.10 1 335 39 39 ALA HB H 1.2400 0.10 1 336 39 39 ALA C C 175.51 0.10 1 337 39 39 ALA CA C 50.930 0.60 1 338 39 39 ALA CB C 22.180 0.60 1 339 39 39 ALA N N 124.04 0.15 1 340 40 40 SER H H 8.9693 0.01 1 341 40 40 SER HA H 4.5303 0.10 1 342 40 40 SER HB2 H 4.0000 0.10 1 343 40 40 SER HB3 H 3.7900 0.10 1 344 40 40 SER C C 172.68 0.10 1 345 40 40 SER CA C 57.810 0.60 1 346 40 40 SER CB C 65.940 0.60 1 347 40 40 SER N N 113.61 0.15 1 348 41 41 ARG H H 7.3303 0.01 1 349 41 41 ARG HA H 4.7403 0.10 1 350 41 41 ARG HB2 H 1.7700 0.10 1 351 41 41 ARG HB3 H 1.9800 0.10 1 352 41 41 ARG HD2 H 3.1500 0.10 2 353 41 41 ARG HG2 H 1.2400 0.10 2 354 41 41 ARG C C 176.60 0.10 1 355 41 41 ARG CA C 54.070 0.60 1 356 41 41 ARG CB C 34.060 0.60 1 357 41 41 ARG CD C 43.050 0.60 1 358 41 41 ARG CG C 27.190 0.60 1 359 41 41 ARG N N 117.83 0.15 1 360 42 42 MET H H 9.3413 0.01 1 361 42 42 MET HA H 4.0003 0.10 1 362 42 42 MET HB2 H 2.0300 0.10 2 363 42 42 MET HB3 H 2.2600 0.10 2 364 42 42 MET HG2 H 2.7000 0.10 2 365 42 42 MET C C 177.41 0.10 1 366 42 42 MET CA C 58.440 0.60 1 367 42 42 MET CB C 30.930 0.60 1 368 42 42 MET N N 123.45 0.15 1 369 43 43 GLN H H 8.9413 0.01 1 370 43 43 GLN HA H 4.6403 0.10 1 371 43 43 GLN HB2 H 3.7900 0.10 2 372 43 43 GLN HB3 H 1.9700 0.10 2 373 43 43 GLN HE21 H 7.3109 0.01 2 374 43 43 GLN HE22 H 6.6109 0.01 2 375 43 43 GLN HG2 H 2.3700 0.10 2 376 43 43 GLN C C 178.36 0.10 1 377 43 43 GLN CA C 59.690 0.60 1 378 43 43 GLN CB C 27.810 0.60 1 379 43 43 GLN CG C 33.680 0.60 1 380 43 43 GLN N N 116.99 0.15 1 381 43 43 GLN NE2 N 112.32 0.15 1 382 44 44 GLU H H 7.1583 0.01 1 383 44 44 GLU HA H 4.1003 0.10 1 384 44 44 GLU HB2 H 2.2200 0.10 2 385 44 44 GLU HG2 H 2.3000 0.10 2 386 44 44 GLU C C 178.21 0.10 1 387 44 44 GLU CA C 59.060 0.60 1 388 44 44 GLU CB C 30.310 0.60 1 389 44 44 GLU CG C 36.180 0.60 1 390 44 44 GLU N N 117.39 0.15 1 391 45 45 ALA H H 8.2383 0.01 1 392 45 45 ALA HA H 3.6803 0.10 1 393 45 45 ALA HB H 1.2400 0.10 1 394 45 45 ALA C C 178.49 0.10 1 395 45 45 ALA CA C 54.690 0.60 1 396 45 45 ALA CB C 19.680 0.60 1 397 45 45 ALA N N 121.05 0.15 1 398 46 46 LEU H H 8.3523 0.01 1 399 46 46 LEU HA H 3.7903 0.10 1 400 46 46 LEU HB2 H 1.2900 0.10 1 401 46 46 LEU HB3 H 1.8700 0.10 1 402 46 46 LEU HD1 H 0.8100 0.10 2 403 46 46 LEU HD2 H 1.1300 0.10 2 404 46 46 LEU C C 178.80 0.10 1 405 46 46 LEU CA C 58.440 0.60 1 406 46 46 LEU CB C 42.190 0.60 1 407 46 46 LEU CD1 C 25.550 0.60 2 408 46 46 LEU CD2 C 23.050 0.60 2 409 46 46 LEU CG C 28.680 0.60 1 410 46 46 LEU N N 116.71 0.15 1 411 47 47 ASP H H 7.4023 0.01 1 412 47 47 ASP HA H 4.4203 0.10 1 413 47 47 ASP HB2 H 2.7200 0.10 2 414 47 47 ASP HB3 H 2.6200 0.10 2 415 47 47 ASP C C 178.78 0.10 1 416 47 47 ASP CA C 57.820 0.60 1 417 47 47 ASP CB C 41.560 0.60 1 418 47 47 ASP N N 117.72 0.15 1 419 48 48 ILE H H 8.2213 0.01 1 420 48 48 ILE HA H 3.8903 0.10 1 421 48 48 ILE HB H 1.6600 0.10 1 422 48 48 ILE HD1 H 0.0400 0.10 1 423 48 48 ILE HG12 H 1.1600 0.10 2 424 48 48 ILE HG13 H 0.8400 0.10 2 425 48 48 ILE HG2 H 0.3700 0.10 1 426 48 48 ILE C C 178.66 0.10 1 427 48 48 ILE CA C 63.440 0.60 1 428 48 48 ILE CB C 38.430 0.60 1 429 48 48 ILE CD1 C 14.060 0.60 1 430 48 48 ILE CG1 C 29.300 0.60 1 431 48 48 ILE CG2 C 19.300 0.60 1 432 48 48 ILE N N 118.67 0.15 1 433 49 49 ALA H H 8.6203 0.01 1 434 49 49 ALA HA H 4.0003 0.10 1 435 49 49 ALA HB H 1.3400 0.10 1 436 49 49 ALA C C 178.35 0.10 1 437 49 49 ALA CA C 55.310 0.60 1 438 49 49 ALA CB C 18.430 0.60 1 439 49 49 ALA N N 123.15 0.15 1 440 50 50 ARG H H 7.4383 0.01 1 441 50 50 ARG HA H 4.0003 0.10 1 442 50 50 ARG HB2 H 1.8700 0.10 2 443 50 50 ARG HB3 H 1.6600 0.10 2 444 50 50 ARG HD3 H 3.2400 0.10 2 445 50 50 ARG C C 177.62 0.10 1 446 50 50 ARG CA C 58.440 0.60 1 447 50 50 ARG CB C 30.930 0.60 1 448 50 50 ARG CD C 43.050 0.60 1 449 50 50 ARG CG C 28.050 0.60 1 450 50 50 ARG N N 113.11 0.15 1 451 51 51 LYS H H 7.5563 0.01 1 452 51 51 LYS HA H 4.3203 0.10 1 453 51 51 LYS HB2 H 1.7700 0.10 2 454 51 51 LYS HE2 H 2.9200 0.10 2 455 51 51 LYS HG2 H 1.3400 0.10 2 456 51 51 LYS HG3 H 1.2400 0.10 2 457 51 51 LYS C C 178.49 0.10 1 458 51 51 LYS CA C 57.190 0.60 1 459 51 51 LYS CB C 35.310 0.60 1 460 51 51 LYS CD C 29.300 0.60 1 461 51 51 LYS CE C 41.800 0.60 1 462 51 51 LYS CG C 24.930 0.60 1 463 51 51 LYS N N 114.92 0.15 1 464 52 52 GLY H H 8.9243 0.01 1 465 52 52 GLY HA2 H 4.0003 0.10 2 466 52 52 GLY C C 172.49 0.10 1 467 52 52 GLY CA C 45.310 0.60 1 468 52 52 GLY N N 108.14 0.15 1 469 53 53 GLN H H 8.3343 0.01 1 470 53 53 GLN HA H 4.7403 0.10 1 471 53 53 GLN HB2 H 1.8700 0.10 2 472 53 53 GLN HE21 H 7.3409 0.01 2 473 53 53 GLN HE22 H 6.7409 0.01 2 474 53 53 GLN HG2 H 2.1900 0.10 2 475 53 53 GLN HG3 H 2.2600 0.10 2 476 53 53 GLN C C 173.57 0.10 1 477 53 53 GLN CA C 54.450 0.60 1 478 53 53 GLN CB C 29.060 0.60 1 479 53 53 GLN CG C 33.050 0.60 1 480 53 53 GLN N N 120.47 0.15 1 481 53 53 GLN NE2 N 112.46 0.15 1 482 54 54 PHE H H 7.1803 0.01 1 483 54 54 PHE HA H 4.4203 0.10 1 484 54 54 PHE HB2 H 2.9400 0.10 1 485 54 54 PHE HB3 H 2.7200 0.10 1 486 54 54 PHE HD1 H 7.2000 0.05 3 487 54 54 PHE HE1 H 7.0700 0.05 3 488 54 54 PHE HZ H 7.0000 0.05 1 489 54 54 PHE C C 173.13 0.10 1 490 54 54 PHE CA C 55.310 0.60 1 491 54 54 PHE CB C 39.060 0.60 1 492 54 54 PHE CD1 C 130.10 0.55 3 493 54 54 PHE CE1 C 130.13 0.55 3 494 54 54 PHE CZ C 128.48 0.55 1 495 54 54 PHE N N 119.08 0.15 1 496 55 55 ASP H H 9.3283 0.01 1 497 55 55 ASP HA H 4.7403 0.10 1 498 55 55 ASP HB2 H 2.7200 0.10 2 499 55 55 ASP HB3 H 2.6200 0.10 2 500 55 55 ASP C C 175.49 0.10 1 501 55 55 ASP CA C 57.190 0.60 1 502 55 55 ASP CB C 45.310 0.60 1 503 55 55 ASP N N 117.24 0.15 1 504 56 56 ILE H H 7.6813 0.01 1 505 56 56 ILE HA H 5.1703 0.10 1 506 56 56 ILE HB H 1.6600 0.10 1 507 56 56 ILE HD1 H 0.5600 0.10 1 508 56 56 ILE HG12 H 1.2700 0.10 2 509 56 56 ILE HG2 H 0.7300 0.10 1 510 56 56 ILE C C 173.43 0.10 1 511 56 56 ILE CA C 59.060 0.60 1 512 56 56 ILE CB C 43.430 0.60 1 513 56 56 ILE CD1 C 15.310 0.60 1 514 56 56 ILE CG1 C 27.430 0.60 1 515 56 56 ILE CG2 C 18.680 0.60 1 516 56 56 ILE N N 109.47 0.15 1 517 57 57 ALA H H 7.9983 0.01 1 518 57 57 ALA HA H 5.5203 0.10 1 519 57 57 ALA HB H 1.0600 0.10 1 520 57 57 ALA C C 174.71 0.10 1 521 57 57 ALA CA C 50.310 0.60 1 522 57 57 ALA CB C 24.690 0.60 1 523 57 57 ALA N N 122.30 0.15 1 524 58 58 ILE H H 8.6983 0.01 1 525 58 58 ILE HA H 4.5603 0.10 1 526 58 58 ILE HB H 1.5900 0.10 1 527 58 58 ILE HG12 H 1.2700 0.10 2 528 58 58 ILE HG2 H 0.7400 0.10 4 529 58 58 ILE C C 174.02 0.10 1 530 58 58 ILE CA C 60.940 0.60 1 531 58 58 ILE CB C 40.310 0.60 1 532 58 58 ILE CG1 C 26.800 0.60 1 533 58 58 ILE N N 120.80 0.15 1 534 59 59 ILE H H 8.9543 0.01 1 535 59 59 ILE HA H 4.9903 0.10 1 536 59 59 ILE HB H 1.5900 0.10 1 537 59 59 ILE HD1 H 0.6300 0.10 4 538 59 59 ILE HG12 H 1.2700 0.10 2 539 59 59 ILE C C 174.82 0.10 1 540 59 59 ILE CA C 57.810 0.60 1 541 59 59 ILE CB C 40.930 0.60 1 542 59 59 ILE CG1 C 26.800 0.60 1 543 59 59 ILE N N 123.00 0.15 1 544 60 60 ASP H H 8.3903 0.01 1 545 60 60 ASP HA H 5.2003 0.10 1 546 60 60 ASP HB2 H 2.9700 0.10 2 547 60 60 ASP C C 177.28 0.10 1 548 60 60 ASP CA C 54.060 0.60 1 549 60 60 ASP CB C 40.930 0.60 1 550 60 60 ASP N N 127.45 0.15 1 551 61 61 VAL H H 8.5343 0.01 1 552 61 61 VAL HA H 3.7103 0.10 1 553 61 61 VAL HB H 1.9700 0.10 1 554 61 61 VAL HG1 H 0.8500 0.10 2 555 61 61 VAL HG2 H 0.7200 0.10 2 556 61 61 VAL C C 175.68 0.10 1 557 61 61 VAL CA C 64.070 0.60 1 558 61 61 VAL CB C 32.190 0.60 1 559 61 61 VAL N N 121.03 0.15 1 560 62 62 ASN H H 8.7053 0.01 1 561 62 62 ASN HA H 5.2003 0.10 1 562 62 62 ASN HB2 H 3.5000 0.10 2 563 62 62 ASN HB3 H 2.4400 0.10 2 564 62 62 ASN HD21 H 7.6009 0.01 2 565 62 62 ASN HD22 H 6.8209 0.01 2 566 62 62 ASN C C 173.00 0.10 1 567 62 62 ASN CA C 52.180 0.60 1 568 62 62 ASN CB C 42.810 0.60 1 569 62 62 ASN N N 120.83 0.15 1 570 62 62 ASN ND2 N 113.60 0.15 1 571 63 63 LEU H H 8.9573 0.01 1 572 63 63 LEU HA H 4.4603 0.10 1 573 63 63 LEU HB2 H 1.3800 0.10 2 574 63 63 LEU HB3 H 1.5900 0.10 2 575 63 63 LEU HD1 H 0.6200 0.10 2 576 63 63 LEU C C 176.06 0.10 1 577 63 63 LEU CA C 53.430 0.60 1 578 63 63 LEU CB C 44.680 0.60 1 579 63 63 LEU CD1 C 24.300 0.60 2 580 63 63 LEU CG C 26.800 0.60 1 581 63 63 LEU N N 121.92 0.15 1 582 64 64 ASP H H 9.8513 0.01 1 583 64 64 ASP HA H 4.2403 0.10 1 584 64 64 ASP HB2 H 3.1800 0.10 2 585 64 64 ASP HB3 H 2.5800 0.10 2 586 64 64 ASP C C 176.04 0.10 1 587 64 64 ASP CA C 54.690 0.60 1 588 64 64 ASP CB C 40.310 0.60 1 589 64 64 ASP N N 128.61 0.15 1 590 65 65 GLY H H 8.3823 0.01 1 591 65 65 GLY HA2 H 4.2103 0.10 2 592 65 65 GLY HA3 H 3.6400 0.10 2 593 65 65 GLY C C 174.02 0.10 1 594 65 65 GLY CA C 45.310 0.60 1 595 65 65 GLY N N 102.68 0.15 1 596 66 66 GLU H H 7.7923 0.01 1 597 66 66 GLU HA H 4.9503 0.10 1 598 66 66 GLU HB2 H 1.8700 0.10 2 599 66 66 GLU HG2 H 1.4500 0.10 2 600 66 66 GLU HG3 H 2.1900 0.10 2 601 66 66 GLU C C 178.38 0.10 1 602 66 66 GLU CA C 52.810 0.60 1 603 66 66 GLU CB C 31.560 0.60 1 604 66 66 GLU N N 121.13 0.15 1 605 67 67 PRO HA H 4.7800 0.10 1 606 67 67 PRO HB2 H 2.0400 0.10 2 607 67 67 PRO HD2 H 3.8400 0.10 2 608 67 67 PRO HG2 H 2.1900 0.10 2 609 67 67 PRO C C 175.51 0.10 1 610 67 67 PRO CA C 62.190 0.60 1 611 67 67 PRO CB C 32.810 0.60 1 612 67 67 PRO CD C 50.550 0.60 1 613 67 67 PRO CG C 28.050 0.60 1 614 68 68 SER H H 7.9903 0.01 1 615 68 68 SER HA H 4.6403 0.10 1 616 68 68 SER HB2 H 4.2100 0.10 2 617 68 68 SER C C 178.46 0.10 1 618 68 68 SER CA C 57.810 0.60 1 619 68 68 SER CB C 63.440 0.60 1 620 68 68 SER N N 115.29 0.15 1 621 69 69 TYR H H 6.4813 0.01 1 622 69 69 TYR HA H 4.4203 0.10 1 623 69 69 TYR HB2 H 3.5400 0.05 2 624 69 69 TYR HB3 H 3.0500 0.05 2 625 69 69 TYR HD1 H 6.9700 0.05 3 626 69 69 TYR HE1 H 6.7100 0.05 3 627 69 69 TYR C C 184.78 0.10 1 628 69 69 TYR CA C 60.310 0.60 1 629 69 69 TYR CB C 35.310 0.60 1 630 69 69 TYR CD1 C 132.34 0.55 3 631 69 69 TYR CE1 C 118.67 0.55 3 632 69 69 TYR N N 119.97 0.15 1 633 70 70 PRO HA H 4.4500 0.10 1 634 70 70 PRO HB2 H 2.3700 0.10 2 635 70 70 PRO HB3 H 2.0400 0.10 2 636 70 70 PRO C C 179.24 0.10 1 637 70 70 PRO CA C 66.560 0.60 1 638 70 70 PRO CB C 32.180 0.60 1 639 70 70 PRO CD C 50.550 0.60 1 640 70 70 PRO CG C 28.680 0.60 1 641 71 71 VAL H H 7.6383 0.01 1 642 71 71 VAL HA H 3.3603 0.10 1 643 71 71 VAL HB H 2.0900 0.10 1 644 71 71 VAL HG1 H 0.7100 0.10 2 645 71 71 VAL C C 177.18 0.10 1 646 71 71 VAL CA C 65.310 0.60 1 647 71 71 VAL CB C 32.180 0.60 1 648 71 71 VAL CG1 C 21.180 0.60 2 649 71 71 VAL CG2 C 23.050 0.60 2 650 71 71 VAL N N 114.98 0.15 1 651 72 72 ALA H H 6.8863 0.01 1 652 72 72 ALA HA H 2.9403 0.10 1 653 72 72 ALA HB H 1.1300 0.10 1 654 72 72 ALA C C 178.35 0.10 1 655 72 72 ALA CA C 54.690 0.60 1 656 72 72 ALA CB C 18.430 0.60 1 657 72 72 ALA N N 121.95 0.15 1 658 73 73 ASP H H 8.6103 0.01 1 659 73 73 ASP HA H 4.4203 0.10 1 660 73 73 ASP HB2 H 2.8900 0.10 1 661 73 73 ASP HB3 H 2.7200 0.10 1 662 73 73 ASP C C 179.71 0.10 1 663 73 73 ASP CA C 57.190 0.60 1 664 73 73 ASP CB C 39.680 0.60 1 665 73 73 ASP N N 116.00 0.15 1 666 74 74 ILE H H 7.0643 0.01 1 667 74 74 ILE HA H 3.7903 0.10 1 668 74 74 ILE HB H 1.8700 0.10 1 669 74 74 ILE HD1 H 0.9100 0.10 1 670 74 74 ILE HG12 H 1.1400 0.10 2 671 74 74 ILE HG2 H 0.7100 0.10 1 672 74 74 ILE C C 178.00 0.10 1 673 74 74 ILE CA C 64.690 0.60 1 674 74 74 ILE CB C 38.430 0.60 1 675 74 74 ILE CD1 C 15.310 0.60 1 676 74 74 ILE CG1 C 29.300 0.60 1 677 74 74 ILE N N 120.95 0.15 1 678 75 75 LEU H H 7.4573 0.01 1 679 75 75 LEU HA H 3.7903 0.10 1 680 75 75 LEU HB2 H 1.5600 0.10 1 681 75 75 LEU HB3 H 1.8000 0.10 1 682 75 75 LEU HD1 H 0.7400 0.10 2 683 75 75 LEU C C 179.24 0.10 1 684 75 75 LEU CA C 58.440 0.60 1 685 75 75 LEU CB C 40.310 0.60 1 686 75 75 LEU CD1 C 23.050 0.60 2 687 75 75 LEU CG C 26.800 0.60 1 688 75 75 LEU N N 119.72 0.15 1 689 76 76 ALA H H 8.9083 0.01 1 690 76 76 ALA HA H 4.5303 0.10 1 691 76 76 ALA HB H 1.7700 0.10 1 692 76 76 ALA C C 182.36 0.10 1 693 76 76 ALA CA C 54.690 0.60 1 694 76 76 ALA CB C 18.430 0.60 1 695 76 76 ALA N N 121.13 0.15 1 696 77 77 GLU H H 7.7923 0.01 1 697 77 77 GLU HA H 4.1103 0.10 1 698 77 77 GLU HB2 H 2.0900 0.10 2 699 77 77 GLU HB3 H 1.7700 0.10 2 700 77 77 GLU HG2 H 2.5100 0.10 2 701 77 77 GLU HG3 H 2.3000 0.10 2 702 77 77 GLU C C 178.29 0.10 1 703 77 77 GLU CA C 59.060 0.60 1 704 77 77 GLU CB C 29.680 0.60 1 705 77 77 GLU CG C 36.180 0.60 1 706 77 77 GLU N N 120.37 0.15 1 707 78 78 ARG H H 7.7323 0.01 1 708 78 78 ARG HA H 4.3203 0.10 1 709 78 78 ARG HB2 H 2.0900 0.10 1 710 78 78 ARG HB3 H 1.7700 0.10 1 711 78 78 ARG HG2 H 1.6500 0.10 2 712 78 78 ARG C C 175.30 0.10 1 713 78 78 ARG CA C 56.560 0.60 1 714 78 78 ARG CB C 30.930 0.60 1 715 78 78 ARG CD C 44.300 0.60 1 716 78 78 ARG CG C 27.430 0.60 1 717 78 78 ARG N N 116.16 0.15 1 718 79 79 ASN H H 8.0543 0.01 1 719 79 79 ASN HA H 4.3203 0.10 1 720 79 79 ASN HB2 H 3.1500 0.10 1 721 79 79 ASN HB3 H 2.8300 0.10 1 722 79 79 ASN HD21 H 7.4509 0.01 2 723 79 79 ASN HD22 H 6.7809 0.01 2 724 79 79 ASN C C 174.16 0.10 1 725 79 79 ASN CA C 54.060 0.60 1 726 79 79 ASN CB C 37.180 0.60 1 727 79 79 ASN N N 116.09 0.15 1 728 79 79 ASN ND2 N 111.90 0.15 1 729 80 80 VAL H H 8.1923 0.01 1 730 80 80 VAL HA H 4.4203 0.10 1 731 80 80 VAL HB H 1.9800 0.10 1 732 80 80 VAL HG2 H 0.9200 0.10 2 733 80 80 VAL C C 174.44 0.10 1 734 80 80 VAL CA C 60.310 0.60 1 735 80 80 VAL CB C 33.430 0.60 1 736 80 80 VAL CG1 C 22.200 0.60 2 737 80 80 VAL N N 121.21 0.15 1 738 81 81 PRO HA H 4.3400 0.10 1 739 81 81 PRO HB2 H 2.3700 0.10 2 740 81 81 PRO HB3 H 2.0400 0.10 2 741 81 81 PRO HD2 H 4.1200 0.10 2 742 81 81 PRO HG2 H 1.8200 0.10 2 743 81 81 PRO C C 175.06 0.10 1 744 81 81 PRO CA C 62.810 0.60 1 745 81 81 PRO CB C 32.810 0.60 1 746 81 81 PRO CD C 51.180 0.60 1 747 81 81 PRO CG C 27.430 0.60 1 748 82 82 PHE H H 7.3033 0.01 1 749 82 82 PHE HA H 5.5903 0.10 1 750 82 82 PHE HB2 H 2.5100 0.10 1 751 82 82 PHE HB3 H 2.8300 0.10 1 752 82 82 PHE HD1 H 6.7200 0.05 3 753 82 82 PHE HE1 H 7.1000 0.05 3 754 82 82 PHE HZ H 7.2400 0.05 1 755 82 82 PHE C C 184.16 0.10 1 756 82 82 PHE CA C 54.690 0.60 1 757 82 82 PHE CB C 42.810 0.60 1 758 82 82 PHE CD1 C 132.10 0.55 3 759 82 82 PHE CE1 C 130.17 0.55 3 760 82 82 PHE CZ C 131.94 0.55 1 761 82 82 PHE N N 113.41 0.15 1 762 83 83 ILE H H 7.8773 0.01 1 763 83 83 ILE HA H 4.2103 0.10 1 764 83 83 ILE HB H 1.5600 0.10 1 765 83 83 ILE HG12 H 0.7100 0.10 2 766 83 83 ILE C C 175.30 0.10 1 767 83 83 ILE CA C 58.810 0.60 1 768 83 83 ILE CB C 42.850 0.60 1 769 83 83 ILE CG1 C 27.430 0.60 1 770 83 83 ILE CG2 C 18.050 0.60 1 771 83 83 ILE N N 115.29 0.15 1 772 84 84 PHE H H 8.3583 0.01 1 773 84 84 PHE HA H 6.1203 0.10 1 774 84 84 PHE HB2 H 2.8300 0.10 2 775 84 84 PHE HB3 H 2.9600 0.10 2 776 84 84 PHE HD1 H 7.3200 0.05 3 777 84 84 PHE HE1 H 7.1200 0.05 3 778 84 84 PHE HZ H 6.6300 0.05 1 779 84 84 PHE C C 175.51 0.10 1 780 84 84 PHE CA C 55.310 0.60 1 781 84 84 PHE CB C 42.810 0.60 1 782 84 84 PHE CD1 C 131.98 0.55 3 783 84 84 PHE CE1 C 132.90 0.55 3 784 84 84 PHE CZ C 128.10 0.55 1 785 84 84 PHE N N 122.73 0.15 1 786 85 85 ALA H H 8.6033 0.01 1 787 85 85 ALA HA H 5.5903 0.10 1 788 85 85 ALA HB H 1.1300 0.10 1 789 85 85 ALA C C 176.17 0.10 1 790 85 85 ALA CA C 49.680 0.60 1 791 85 85 ALA CB C 20.310 0.60 1 792 85 85 ALA N N 123.29 0.15 1 793 86 86 THR H H 8.6493 0.01 1 794 86 86 THR HA H 4.3203 0.10 1 795 86 86 THR HB H 3.9200 0.10 1 796 86 86 THR HG2 H 1.5400 0.10 1 797 86 86 THR C C 173.03 0.10 1 798 86 86 THR CA C 59.070 0.60 1 799 86 86 THR CB C 70.940 0.60 1 800 86 86 THR CG2 C 19.060 0.60 1 801 86 86 THR N N 114.27 0.15 1 802 87 87 GLY H H 8.5833 0.01 1 803 87 87 GLY HA2 H 4.6403 0.10 2 804 87 87 GLY HA3 H 3.8200 0.10 2 805 87 87 GLY C C 174.16 0.10 1 806 87 87 GLY CA C 45.310 0.60 1 807 87 87 GLY N N 112.85 0.15 1 808 88 88 TYR H H 8.5513 0.01 1 809 88 88 TYR HA H 4.6703 0.10 1 810 88 88 TYR HB2 H 3.0500 0.10 2 811 88 88 TYR HD1 H 7.1500 0.05 3 812 88 88 TYR HE1 H 6.8700 0.05 3 813 88 88 TYR C C 176.74 0.10 1 814 88 88 TYR CA C 58.440 0.60 1 815 88 88 TYR CB C 38.430 0.60 1 816 88 88 TYR CD1 C 132.89 0.55 3 817 88 88 TYR CE1 C 118.12 0.55 3 818 88 88 TYR N N 121.07 0.15 1 819 89 89 GLY H H 8.3143 0.01 1 820 89 89 GLY HA2 H 4.0003 0.10 2 821 89 89 GLY C C 174.33 0.10 1 822 89 89 GLY CA C 45.310 0.60 1 823 89 89 GLY N N 111.87 0.15 1 824 90 90 SER H H 8.0033 0.01 1 825 90 90 SER HA H 4.6403 0.10 1 826 90 90 SER HB2 H 4.3200 0.10 2 827 90 90 SER HB3 H 3.8900 0.10 2 828 90 90 SER C C 174.78 0.10 1 829 90 90 SER CA C 58.440 0.60 1 830 90 90 SER CB C 64.070 0.60 1 831 90 90 SER N N 115.26 0.15 1 832 91 91 LYS H H 8.1843 0.01 1 833 91 91 LYS HA H 4.6403 0.10 1 834 91 91 LYS HB2 H 1.7700 0.10 2 835 91 91 LYS HB3 H 1.4500 0.10 2 836 91 91 LYS HE2 H 3.0200 0.10 2 837 91 91 LYS HG2 H 1.2400 0.10 2 838 91 91 LYS C C 176.96 0.10 1 839 91 91 LYS CA C 56.560 0.60 1 840 91 91 LYS CB C 32.810 0.60 1 841 91 91 LYS CD C 29.300 0.60 1 842 91 91 LYS CG C 24.300 0.60 1 843 91 91 LYS N N 122.94 0.15 1 844 92 92 GLY H H 8.3233 0.01 1 845 92 92 GLY HA2 H 3.8903 0.10 2 846 92 92 GLY C C 173.85 0.10 1 847 92 92 GLY CA C 45.310 0.60 1 848 92 92 GLY N N 109.41 0.15 1 849 93 93 LEU H H 7.9153 0.01 1 850 93 93 LEU HA H 4.3203 0.10 1 851 93 93 LEU HB2 H 1.5600 0.10 1 852 93 93 LEU HB3 H 1.5900 0.10 1 853 93 93 LEU HD1 H 0.7300 0.10 2 854 93 93 LEU C C 177.17 0.10 1 855 93 93 LEU CA C 54.690 0.60 1 856 93 93 LEU CB C 43.430 0.60 1 857 93 93 LEU CD1 C 25.550 0.60 2 858 93 93 LEU CD2 C 23.680 0.60 2 859 93 93 LEU CG C 26.800 0.60 1 860 93 93 LEU N N 121.75 0.15 1 861 94 94 ASP H H 7.6553 0.01 1 862 94 94 ASP HA H 4.4203 0.10 1 863 94 94 ASP HB2 H 2.4100 0.10 1 864 94 94 ASP HB3 H 2.7000 0.10 1 865 94 94 ASP C C 177.49 0.10 1 866 94 94 ASP CA C 54.760 0.60 1 867 94 94 ASP CB C 43.440 0.60 1 868 94 94 ASP N N 122.74 0.15 1 869 95 95 THR H H 8.2143 0.01 1 870 95 95 THR HA H 4.6403 0.10 1 871 95 95 THR C C 176.53 0.10 1 872 95 95 THR CA C 64.690 0.60 1 873 95 95 THR CB C 69.060 0.60 1 874 95 95 THR CG2 C 21.180 0.60 1 875 95 95 THR N N 117.69 0.15 1 876 96 96 ARG H H 8.7003 0.01 1 877 96 96 ARG HA H 4.6403 0.10 1 878 96 96 ARG HB2 H 1.1300 0.10 1 879 96 96 ARG HB3 H 1.4500 0.10 1 880 96 96 ARG HD2 H 2.9200 0.10 2 881 96 96 ARG C C 176.88 0.10 1 882 96 96 ARG CA C 58.440 0.60 1 883 96 96 ARG CB C 29.680 0.60 1 884 96 96 ARG CD C 43.680 0.60 1 885 96 96 ARG CG C 26.180 0.60 1 886 96 96 ARG N N 122.35 0.15 1 887 97 97 TYR H H 8.0003 0.01 1 888 97 97 TYR HA H 4.9503 0.10 1 889 97 97 TYR HB2 H 2.7200 0.10 1 890 97 97 TYR HB3 H 3.7900 0.10 1 891 97 97 TYR HD1 H 7.0200 0.05 3 892 97 97 TYR HE1 H 6.5700 0.05 3 893 97 97 TYR C C 176.60 0.10 1 894 97 97 TYR CA C 56.560 0.60 1 895 97 97 TYR CB C 38.430 0.60 1 896 97 97 TYR CD1 C 132.34 0.55 3 897 97 97 TYR CE1 C 118.12 0.55 3 898 97 97 TYR N N 117.12 0.15 1 899 98 98 SER H H 7.5783 0.01 1 900 98 98 SER HA H 4.2103 0.10 1 901 98 98 SER HB2 H 3.8900 0.10 1 902 98 98 SER HB3 H 3.5700 0.10 1 903 98 98 SER C C 174.40 0.10 1 904 98 98 SER CA C 61.490 0.60 1 905 98 98 SER CB C 63.440 0.60 1 906 98 98 SER N N 114.75 0.15 1 907 99 99 ASN H H 8.6063 0.01 1 908 99 99 ASN HA H 4.7403 0.10 1 909 99 99 ASN HB2 H 2.6200 0.10 1 910 99 99 ASN HB3 H 2.8300 0.10 1 911 99 99 ASN HD21 H 7.4809 0.01 2 912 99 99 ASN HD22 H 6.8009 0.01 2 913 99 99 ASN C C 174.71 0.10 1 914 99 99 ASN CA C 53.280 0.60 1 915 99 99 ASN CB C 37.810 0.60 1 916 99 99 ASN N N 117.24 0.15 1 917 99 99 ASN ND2 N 112.89 0.15 1 918 100 100 ILE H H 7.5183 0.01 1 919 100 100 ILE HA H 4.2103 0.10 1 920 100 100 ILE HB H 2.3000 0.10 1 921 100 100 ILE HD1 H 0.3900 0.10 1 922 100 100 ILE HG12 H 1.4500 0.10 2 923 100 100 ILE HG13 H 1.3400 0.10 2 924 100 100 ILE HG2 H 0.7100 0.10 1 925 100 100 ILE CA C 56.560 0.60 1 926 100 100 ILE CB C 37.180 0.60 1 927 100 100 ILE CD1 C 9.0700 0.60 1 928 100 100 ILE CG1 C 26.560 0.60 1 929 100 100 ILE CG2 C 9.0700 0.60 1 930 100 100 ILE N N 124.21 0.15 1 931 101 101 PRO HA H 4.3400 0.10 1 932 101 101 PRO HB2 H 2.3700 0.10 2 933 101 101 PRO HB3 H 1.7100 0.10 4 934 101 101 PRO HD2 H 3.6100 0.10 2 935 101 101 PRO C C 173.88 0.10 1 936 101 101 PRO CA C 64.070 0.60 1 937 101 101 PRO CB C 32.810 0.60 1 938 101 101 PRO CD C 50.550 0.60 1 939 101 101 PRO CG C 28.050 0.60 1 940 102 102 LEU H H 7.8723 0.01 1 941 102 102 LEU HA H 4.9103 0.10 1 942 102 102 LEU HB2 H 1.5900 0.10 1 943 102 102 LEU HB3 H 1.5600 0.10 1 944 102 102 LEU HD1 H 0.3400 0.10 2 945 102 102 LEU C C 176.24 0.10 1 946 102 102 LEU CA C 53.440 0.60 1 947 102 102 LEU CB C 45.310 0.60 1 948 102 102 LEU CD1 C 24.930 0.60 2 949 102 102 LEU CG C 26.800 0.60 1 950 102 102 LEU N N 121.04 0.15 1 951 103 103 LEU H H 9.0853 0.01 1 952 103 103 LEU HA H 4.5303 0.10 1 953 103 103 LEU HB3 H 1.4500 0.10 1 954 103 103 LEU HD1 H 0.4000 0.10 2 955 103 103 LEU HD2 H 1.1300 0.10 2 956 103 103 LEU C C 175.65 0.10 1 957 103 103 LEU CA C 53.440 0.60 1 958 103 103 LEU CB C 45.310 0.60 1 959 103 103 LEU CD1 C 24.300 0.60 2 960 103 103 LEU CG C 26.800 0.60 1 961 103 103 LEU N N 126.88 0.15 1 962 104 104 THR H H 8.4563 0.01 1 963 104 104 THR HA H 4.7403 0.10 1 964 104 104 THR HB H 4.0000 0.10 1 965 104 104 THR HG2 H 1.1300 0.10 1 966 104 104 THR C C 173.60 0.10 1 967 104 104 THR CA C 61.560 0.60 1 968 104 104 THR CB C 69.690 0.60 1 969 104 104 THR N N 118.64 0.15 1 970 105 105 LYS H H 8.1143 0.01 1 971 105 105 LYS HA H 4.3203 0.10 1 972 105 105 LYS HB2 H 1.8700 0.10 2 973 105 105 LYS HD2 H 2.1900 0.10 2 974 105 105 LYS HG2 H 1.5600 0.10 2 975 105 105 LYS C C 174.93 0.10 1 976 105 105 LYS CA C 53.710 0.60 1 977 105 105 LYS CB C 33.440 0.60 1 978 105 105 LYS N N 121.37 0.15 1 979 107 107 PHE HD1 H 7.3200 0.05 3 980 107 107 PHE HE1 H 7.2600 0.05 3 981 107 107 PHE HZ H 7.3600 0.05 1 982 107 107 PHE CD1 C 130.21 0.55 3 983 107 107 PHE CE1 C 131.21 0.55 3 984 107 107 PHE CZ C 131.63 0.55 1 985 108 108 LEU CD1 C 21.180 0.60 2 986 109 109 ASP H H 9.1223 0.01 1 987 109 109 ASP HA H 4.6800 0.10 1 988 109 109 ASP HB2 H 2.8100 0.10 2 989 109 109 ASP HB3 H 3.1400 0.10 2 990 109 109 ASP CA C 53.670 0.60 1 991 109 109 ASP CB C 41.560 0.60 1 992 109 109 ASP N N 124.83 0.15 1 993 110 110 SER H H 8.6643 0.01 1 994 110 110 SER HA H 4.2403 0.10 1 995 110 110 SER HB2 H 3.9200 0.10 2 996 110 110 SER C C 177.49 0.10 1 997 110 110 SER CA C 60.700 0.60 1 998 110 110 SER CB C 62.190 0.60 1 999 110 110 SER N N 114.26 0.15 1 1000 111 111 GLU H H 7.4543 0.01 1 1001 111 111 GLU HA H 4.1003 0.10 1 1002 111 111 GLU HG3 H 2.4100 0.10 2 1003 111 111 GLU C C 178.78 0.10 1 1004 111 111 GLU CA C 59.070 0.60 1 1005 111 111 GLU CB C 30.310 0.60 1 1006 111 111 GLU CG C 36.800 0.60 1 1007 111 111 GLU N N 123.54 0.15 1 1008 112 112 LEU H H 7.6583 0.01 1 1009 112 112 LEU HA H 4.0003 0.10 1 1010 112 112 LEU HB2 H 1.8700 0.10 2 1011 112 112 LEU HD1 H 0.7300 0.10 2 1012 112 112 LEU HG H 1.3400 0.10 1 1013 112 112 LEU C C 177.74 0.10 1 1014 112 112 LEU CA C 57.810 0.60 1 1015 112 112 LEU CB C 40.930 0.60 1 1016 112 112 LEU CD1 C 23.050 0.60 2 1017 112 112 LEU CG C 27.420 0.60 1 1018 112 112 LEU N N 120.20 0.15 1 1019 113 113 GLU H H 8.5263 0.01 1 1020 113 113 GLU HA H 3.7903 0.10 1 1021 113 113 GLU HB2 H 2.0400 0.10 2 1022 113 113 GLU HG2 H 2.2600 0.10 2 1023 113 113 GLU C C 177.66 0.10 1 1024 113 113 GLU CA C 60.320 0.60 1 1025 113 113 GLU CB C 29.690 0.60 1 1026 113 113 GLU CG C 35.550 0.60 1 1027 113 113 GLU N N 118.39 0.15 1 1028 114 114 ALA H H 7.4883 0.01 1 1029 114 114 ALA HA H 4.1003 0.10 1 1030 114 114 ALA HB H 1.5600 0.10 1 1031 114 114 ALA C C 181.10 0.10 1 1032 114 114 ALA CA C 55.320 0.60 1 1033 114 114 ALA CB C 18.440 0.60 1 1034 114 114 ALA N N 117.70 0.15 1 1035 115 115 VAL H H 7.5423 0.01 1 1036 115 115 VAL HA H 4.0003 0.10 1 1037 115 115 VAL HB H 2.0500 0.10 1 1038 115 115 VAL HG1 H 1.0300 0.10 2 1039 115 115 VAL C C 177.66 0.10 1 1040 115 115 VAL CA C 65.320 0.60 1 1041 115 115 VAL CB C 31.750 0.60 1 1042 115 115 VAL CG1 C 21.800 0.60 2 1043 115 115 VAL N N 115.95 0.15 1 1044 116 116 LEU H H 8.0503 0.01 1 1045 116 116 LEU HA H 4.3203 0.10 1 1046 116 116 LEU HB2 H 1.7700 0.10 1 1047 116 116 LEU HB3 H 1.4700 0.10 1 1048 116 116 LEU C C 180.13 0.10 1 1049 116 116 LEU CA C 57.810 0.60 1 1050 116 116 LEU CB C 40.930 0.60 1 1051 116 116 LEU CD1 C 22.430 0.60 2 1052 116 116 LEU CG C 26.180 0.60 1 1053 116 116 LEU N N 121.00 0.15 1 1054 117 117 VAL H H 8.1973 0.01 1 1055 117 117 VAL HA H 3.6803 0.10 1 1056 117 117 VAL HB H 2.1900 0.10 1 1057 117 117 VAL HG1 H 1.1000 0.10 2 1058 117 117 VAL HG2 H 0.9600 0.10 2 1059 117 117 VAL C C 178.46 0.10 1 1060 117 117 VAL CA C 65.940 0.60 1 1061 117 117 VAL CB C 31.560 0.60 1 1062 117 117 VAL CG1 C 22.430 0.60 2 1063 117 117 VAL CG2 C 20.550 0.60 2 1064 117 117 VAL N N 119.22 0.15 1 1065 118 118 GLN H H 7.4693 0.01 1 1066 118 118 GLN HA H 3.8903 0.10 1 1067 118 118 GLN HB2 H 2.1900 0.10 2 1068 118 118 GLN HE21 H 7.4309 0.01 2 1069 118 118 GLN HE22 H 6.7809 0.01 2 1070 118 118 GLN HG3 H 2.4100 0.10 2 1071 118 118 GLN C C 178.66 0.10 1 1072 118 118 GLN CA C 58.800 0.60 1 1073 118 118 GLN CB C 28.820 0.60 1 1074 118 118 GLN CG C 33.050 0.60 1 1075 118 118 GLN N N 118.43 0.15 1 1076 118 118 GLN NE2 N 111.19 0.15 1 1077 119 119 ILE H H 7.8743 0.01 1 1078 119 119 ILE HA H 4.2103 0.10 1 1079 119 119 ILE HB H 1.5600 0.10 1 1080 119 119 ILE HD1 H 0.6700 0.10 1 1081 119 119 ILE HG2 H 0.7100 0.10 1 1082 119 119 ILE C C 177.01 0.10 1 1083 119 119 ILE CA C 62.190 0.60 1 1084 119 119 ILE CB C 38.430 0.60 1 1085 119 119 ILE CD1 C 15.310 0.60 1 1086 119 119 ILE CG1 C 27.430 0.60 1 1087 119 119 ILE CG2 C 17.430 0.60 1 1088 119 119 ILE N N 114.72 0.15 1 1089 120 120 SER H H 7.7783 0.01 1 1090 120 120 SER HA H 4.2403 0.10 1 1091 120 120 SER HB2 H 3.8200 0.10 2 1092 120 120 SER C C 174.61 0.10 1 1093 120 120 SER CA C 59.690 0.60 1 1094 120 120 SER CB C 63.440 0.60 1 1095 120 120 SER N N 115.71 0.15 1 1096 121 121 LYS H H 7.5343 0.01 1 1097 121 121 LYS HA H 4.3503 0.10 1 1098 121 121 LYS HB2 H 1.8700 0.10 1 1099 121 121 LYS HB3 H 1.5900 0.10 1 1100 121 121 LYS HD2 H 1.9100 0.10 2 1101 121 121 LYS HG2 H 1.4600 0.10 2 1102 121 121 LYS C C 176.79 0.10 1 1103 121 121 LYS CA C 57.190 0.60 1 1104 121 121 LYS CB C 32.810 0.60 1 1105 121 121 LYS CD C 29.300 0.60 1 1106 121 121 LYS CE C 42.430 0.60 1 1107 121 121 LYS CG C 24.690 0.60 1 1108 121 121 LYS N N 120.89 0.15 1 1109 122 122 GLU H H 8.1393 0.01 1 1110 122 122 GLU HA H 4.3503 0.10 1 1111 122 122 GLU HB2 H 2.1300 0.10 1 1112 122 122 GLU HB3 H 2.0100 0.10 1 1113 122 122 GLU HG3 H 2.2300 0.10 2 1114 122 122 GLU C C 175.69 0.10 1 1115 122 122 GLU CA C 56.560 0.60 1 1116 122 122 GLU CB C 30.310 0.60 1 1117 122 122 GLU CG C 35.550 0.60 1 1118 122 122 GLU N N 120.14 0.15 1 1119 123 123 VAL H H 7.4063 0.01 1 1120 123 123 VAL HA H 4.0303 0.10 1 1121 123 123 VAL HB H 2.1200 0.10 1 1122 123 123 VAL HG1 H 0.8400 0.10 2 1123 123 123 VAL HG2 H 0.9100 0.10 2 1124 123 123 VAL C C 180.97 0.10 1 1125 123 123 VAL CA C 64.070 0.60 1 1126 123 123 VAL CB C 33.440 0.60 1 1127 123 123 VAL CG1 C 20.940 0.60 2 1128 123 123 VAL CG2 C 20.310 0.60 2 1129 123 123 VAL N N 123.54 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 61 '528,528,528' '537,537,537' 933 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'response regulator' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 6 GLU H 6 GLU HA 7.4342 . . . 2 3JHNHA 8 ARG H 8 ARG HA 6.9160 . . . 3 3JHNHA 10 ARG H 10 ARG HA 7.4794 . . . 4 3JHNHA 11 VAL H 11 VAL HA 7.5502 . . . 5 3JHNHA 12 LEU H 12 LEU HA 9.3042 . . . 6 3JHNHA 13 VAL H 13 VAL HA 8.4262 . . . 7 3JHNHA 14 VAL H 14 VAL HA 8.8570 . . . 8 3JHNHA 20 ILE H 20 ILE HA 4.8108 . . . 9 3JHNHA 22 MET H 22 MET HA 5.0457 . . . 10 3JHNHA 23 LEU H 23 LEU HA 4.0928 . . . 11 3JHNHA 25 GLU H 25 GLU HA 4.3118 . . . 12 3JHNHA 27 THR H 27 THR HA 3.9464 . . . 13 3JHNHA 29 CYS H 29 CYS HA 8.0273 . . . 14 3JHNHA 30 GLU H 30 GLU HA 3.7114 . . . 15 3JHNHA 31 LEU H 31 LEU HA 6.5453 . . . 16 3JHNHA 32 GLY H 32 GLY HA2 8.5140 . . . 17 3JHNHA 32 GLY H 32 GLY HA3 8.5140 . . . 18 3JHNHA 33 HIS H 33 HIS HA 8.3670 . . . 19 3JHNHA 34 GLU H 34 GLU HA 8.7091 . . . 20 3JHNHA 35 VAL H 35 VAL HA 7.9375 . . . 21 3JHNHA 36 ALA H 36 ALA HA 6.5346 . . . 22 3JHNHA 37 ALA H 37 ALA HA 8.0969 . . . 23 3JHNHA 38 THR H 38 THR HA 10.242 . . . 24 3JHNHA 39 ALA H 39 ALA HA 8.5833 . . . 25 3JHNHA 40 SER H 40 SER HA 9.8557 . . . 26 3JHNHA 41 ARG H 41 ARG HA 8.1680 . . . 27 3JHNHA 44 GLU H 44 GLU HA 5.1653 . . . 28 3JHNHA 45 ALA H 45 ALA HA 5.3697 . . . 29 3JHNHA 46 LEU H 46 LEU HA 4.1416 . . . 30 3JHNHA 47 ASP H 47 ASP HA 4.2703 . . . 31 3JHNHA 48 ILE H 48 ILE HA 5.3485 . . . 32 3JHNHA 49 ALA H 49 ALA HA 5.6874 . . . 33 3JHNHA 50 ARG H 50 ARG HA 5.5848 . . . 34 3JHNHA 51 LYS H 51 LYS HA 7.2049 . . . 35 3JHNHA 52 GLY H 52 GLY HA2 5.5356 . . . 36 3JHNHA 52 GLY H 52 GLY HA3 5.5356 . . . 37 3JHNHA 54 PHE H 54 PHE HA 7.0512 . . . 38 3JHNHA 55 ASP H 55 ASP HA 7.8405 . . . 39 3JHNHA 56 ILE H 56 ILE HA 7.5752 . . . 40 3JHNHA 57 ALA H 57 ALA HA 10.063 . . . 41 3JHNHA 58 ILE H 58 ILE HA 8.2608 . . . 42 3JHNHA 59 ILE H 59 ILE HA 8.9098 . . . 43 3JHNHA 64 ASP H 64 ASP HA 7.1757 . . . 44 3JHNHA 66 GLU H 66 GLU HA 8.0056 . . . 45 3JHNHA 71 VAL H 71 VAL HA 5.2113 . . . 46 3JHNHA 72 ALA H 72 ALA HA 5.0480 . . . 47 3JHNHA 74 ILE H 74 ILE HA 5.2596 . . . 48 3JHNHA 75 LEU H 75 LEU HA 5.4382 . . . 49 3JHNHA 76 ALA H 76 ALA HA 4.2610 . . . 50 3JHNHA 77 GLU H 77 GLU HA 4.5937 . . . 51 3JHNHA 78 ARG H 78 ARG HA 7.7035 . . . 52 3JHNHA 79 ASN H 79 ASN HA 6.4747 . . . 53 3JHNHA 80 VAL H 80 VAL HA 9.1978 . . . 54 3JHNHA 82 PHE H 82 PHE HA 10.855 . . . 55 3JHNHA 83 ILE H 83 ILE HA 8.4731 . . . 56 3JHNHA 84 PHE H 84 PHE HA 7.9954 . . . 57 3JHNHA 85 ALA H 85 ALA HA 9.7734 . . . 58 3JHNHA 92 GLY H 92 GLY HA2 6.2473 . . . 59 3JHNHA 92 GLY H 92 GLY HA3 6.2473 . . . 60 3JHNHA 93 LEU H 93 LEU HA 5.9417 . . . 61 3JHNHA 94 ASP H 94 ASP HA 4.3863 . . . 62 3JHNHA 96 ARG H 96 ARG HA 8.4897 . . . 63 3JHNHA 97 TYR H 97 TYR HA 9.0301 . . . 64 3JHNHA 99 ASN H 99 ASN HA 8.0273 . . . 65 3JHNHA 100 ILE H 100 ILE HA 7.0700 . . . 66 3JHNHA 102 LEU H 102 LEU HA 8.8999 . . . 67 3JHNHA 103 LEU H 103 LEU HA 9.1300 . . . 68 3JHNHA 104 THR H 104 THR HA 7.0026 . . . 69 3JHNHA 111 GLU H 111 GLU HA 8.5105 . . . 70 3JHNHA 112 LEU H 112 LEU HA 4.7644 . . . 71 3JHNHA 115 VAL H 115 VAL HA 6.1860 . . . 72 3JHNHA 116 LEU H 116 LEU HA 6.8334 . . . 73 3JHNHA 117 VAL H 117 VAL HA 4.5321 . . . 74 3JHNHA 118 GLN H 118 GLN HA 4.5598 . . . 75 3JHNHA 119 ILE H 119 ILE HA 6.4723 . . . 76 3JHNHA 121 LYS H 121 LYS HA 6.5214 . . . 77 3JHNHA 122 GLU H 122 GLU HA 7.9719 . . . 78 3JHNHA 123 VAL H 123 VAL HA 8.7294 . . . stop_ save_