data_6611 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for the receiver domain (residues 1-121) of NtrC4 from Aquifex aeolicus ; _BMRB_accession_number 6611 _BMRB_flat_file_name bmr6611.str _Entry_type original _Submission_date 2005-04-26 _Accession_date 2005-04-27 _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 Matsubara Koshi . . 2 Pelton Jeffrey G. . 3 Wemmer David E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 592 "13C chemical shifts" 360 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-26 original author . stop_ _Original_release_date 2005-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N chemical shift assignments of the receiver domain of NtrC4 from Aquifex aeolicus ; _Citation_status submitted _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Matsubara Koshi . . 2 Pelton Jeffrey G. . 3 Wemmer David E. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword NMR NtrC 'receiver domain' 'signal transduction' 'two component' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'receiver domain of NtrC4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ntrc4r $NtrC4r stop_ _System_molecular_weight 13626 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Two-component signal transduction' stop_ _Database_query_date . _Details 'Residues 1 - 121 of the receiver domain of NtrC4 from Aquifex aeolicus' save_ ######################## # Monomeric polymers # ######################## save_NtrC4r _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'receiver domain of NtrC4' _Molecular_mass 13627 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MKRVLVVDDEESITSSLSAI LEEEGYHPDTAKTLREAEKK IKELFFPVIVLDVWMPDGDG VNFIDFIKENSPDSVVIVIT GHGSVDTAVKAIKKGAYEFL EKPFSVERFLLTIKHAFEEY S ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ARG 4 VAL 5 LEU 6 VAL 7 VAL 8 ASP 9 ASP 10 GLU 11 GLU 12 SER 13 ILE 14 THR 15 SER 16 SER 17 LEU 18 SER 19 ALA 20 ILE 21 LEU 22 GLU 23 GLU 24 GLU 25 GLY 26 TYR 27 HIS 28 PRO 29 ASP 30 THR 31 ALA 32 LYS 33 THR 34 LEU 35 ARG 36 GLU 37 ALA 38 GLU 39 LYS 40 LYS 41 ILE 42 LYS 43 GLU 44 LEU 45 PHE 46 PHE 47 PRO 48 VAL 49 ILE 50 VAL 51 LEU 52 ASP 53 VAL 54 TRP 55 MET 56 PRO 57 ASP 58 GLY 59 ASP 60 GLY 61 VAL 62 ASN 63 PHE 64 ILE 65 ASP 66 PHE 67 ILE 68 LYS 69 GLU 70 ASN 71 SER 72 PRO 73 ASP 74 SER 75 VAL 76 VAL 77 ILE 78 VAL 79 ILE 80 THR 81 GLY 82 HIS 83 GLY 84 SER 85 VAL 86 ASP 87 THR 88 ALA 89 VAL 90 LYS 91 ALA 92 ILE 93 LYS 94 LYS 95 GLY 96 ALA 97 TYR 98 GLU 99 PHE 100 LEU 101 GLU 102 LYS 103 PRO 104 PHE 105 SER 106 VAL 107 GLU 108 ARG 109 PHE 110 LEU 111 LEU 112 THR 113 ILE 114 LYS 115 HIS 116 ALA 117 PHE 118 GLU 119 GLU 120 TYR 121 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15334 "NtrC4 Receiver domain dimer" 100.00 121 100.00 100.00 1.17e-79 PDB 1ZIT "Structure Of The Receiver Domain Of Ntrc4 From Aquifex Aeolicus" 100.00 121 100.00 100.00 1.17e-79 PDB 2JRL "Solution Structure Of The Beryllofluoride-Activated Ntrc4 Receiver Domain Dimer" 100.00 121 100.00 100.00 1.17e-79 PDB 3DZD "Crystal Structure Of Sigma54 Activator Ntrc4 In The Inactive State" 99.17 368 99.17 99.17 4.32e-75 GB AAC06509 "transcriptional regulator (NtrC family) [Aquifex aeolicus VF5]" 100.00 442 100.00 100.00 1.92e-76 REF NP_213111 "NtrC family transcriptional regulator [Aquifex aeolicus VF5]" 100.00 442 100.00 100.00 1.92e-76 REF WP_010880049 "Fis family transcriptional regulator [Aquifex aeolicus]" 100.00 442 100.00 100.00 1.92e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NtrC4r 'Aquifex aeolicus' 224324 Eubacteria 'Not applicable' Aquifex aeolicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $NtrC4r 'recombinant technology' 'E. coli' Escherichia coli BL21 DE3 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NtrC4r 1 mM '[U-95% 13C; U-98% 15N]' 'potassium phosphate' 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address Delaglio . delaglio@nih.gov stop_ loop_ _Task 'data processing' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Bruce Johnson' 'One Moon Scientific' . stop_ loop_ _Task assignments stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details cryoprobe save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_3D_15N-filtered_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-filtered NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_13C-filtered_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered NOESY-HSQC' _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_C(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CCO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.2 pH pressure 1 0.01 atm temperature 323 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA HNHA H(CCO)NH C(CCO)NH HCCH-TOCSY HBHA(CO)NH HNCACB stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Ntrc4r _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 2 2 LYS HA H 4.35 0.02 1 2 2 2 LYS HB2 H 1.15 0.02 2 3 2 2 LYS HB3 H 1.54 0.02 2 4 2 2 LYS HG2 H 1.22 0.02 2 5 2 2 LYS HD2 H 0.97 0.02 2 6 2 2 LYS HE2 H 2.50 0.02 2 7 2 2 LYS CA C 56.2 0.2 1 8 2 2 LYS CB C 33.1 0.2 1 9 2 2 LYS CG C 25.1 0.2 1 10 2 2 LYS CD C 29.6 0.2 1 11 2 2 LYS CE C 42.2 0.2 1 12 3 3 ARG H H 8.03 0.02 1 13 3 3 ARG HA H 5.12 0.02 1 14 3 3 ARG HB2 H 1.92 0.02 2 15 3 3 ARG HB3 H 1.72 0.02 2 16 3 3 ARG HG2 H 1.60 0.02 2 17 3 3 ARG HD2 H 2.74 0.02 2 18 3 3 ARG CA C 56.9 0.20 1 19 3 3 ARG CB C 33.1 0.20 1 20 3 3 ARG CG C 29.0 0.20 1 21 3 3 ARG CD C 43.4 0.20 1 22 3 3 ARG N N 123.5 0.10 1 23 4 4 VAL H H 7.40 0.02 1 24 4 4 VAL HA H 4.92 0.02 1 25 4 4 VAL HB H 1.59 0.02 1 26 4 4 VAL HG1 H 0.60 0.02 1 27 4 4 VAL HG2 H 0.79 0.02 1 28 4 4 VAL CA C 60.20 0.20 1 29 4 4 VAL CB C 37.2 0.20 1 30 4 4 VAL CG1 C 21.7 0.20 1 31 4 4 VAL CG2 C 22.3 0.20 1 32 4 4 VAL N N 118.4 0.10 1 33 5 5 LEU H H 7.77 0.02 1 34 5 5 LEU HA H 4.46 0.02 1 35 5 5 LEU HB2 H -0.54 0.02 2 36 5 5 LEU HB3 H 1.09 0.02 2 37 5 5 LEU HG H 0.93 0.02 1 38 5 5 LEU HD1 H 0.09 0.02 1 39 5 5 LEU HD2 H 0.28 0.02 1 40 5 5 LEU CA C 52.9 0.20 1 41 5 5 LEU CB C 42.40 0.20 1 42 5 5 LEU CG C 27.0 0.20 1 43 5 5 LEU CD1 C 22.4 0.20 1 44 5 5 LEU CD2 C 27.0 0.20 1 45 5 5 LEU N N 128.1 0.10 1 46 6 6 VAL H H 8.76 0.02 1 47 6 6 VAL HA H 4.42 0.02 1 48 6 6 VAL HB H 1.97 0.02 1 49 6 6 VAL HG1 H 0.67 0.02 1 50 6 6 VAL HG2 H 0.67 0.02 1 51 6 6 VAL CA C 62.0 0.20 1 52 6 6 VAL CB C 32.7 0.20 1 53 6 6 VAL CG1 C 22.1 0.20 1 54 6 6 VAL CG2 C 20.50 0.20 1 55 6 6 VAL N N 127.5 0.10 1 56 7 7 VAL H H 9.31 0.02 1 57 7 7 VAL HA H 4.74 0.02 1 58 7 7 VAL HB H 2.30 0.02 1 59 7 7 VAL HG1 H 0.50 0.02 1 60 7 7 VAL HG2 H 0.60 0.02 1 61 7 7 VAL CA C 60.80 0.20 1 62 7 7 VAL CB C 31.8 0.20 1 63 7 7 VAL CG1 C 21.30 0.20 1 64 7 7 VAL CG2 C 21.90 0.20 1 65 7 7 VAL N N 130.2 0.10 1 66 8 8 ASP H H 7.65 0.02 1 67 8 8 ASP HA H 4.70 0.02 1 68 8 8 ASP HB2 H 2.27 0.02 2 69 8 8 ASP HB3 H 2.51 0.02 2 70 8 8 ASP CA C 54.7 0.20 1 71 8 8 ASP CB C 43.40 0.20 1 72 8 8 ASP N N 122.3 0.10 1 73 9 9 ASP H H 8.95 0.02 1 74 9 9 ASP HA H 4.61 0.02 1 75 9 9 ASP HB2 H 2.62 0.02 2 76 9 9 ASP HB3 H 2.78 0.02 2 77 9 9 ASP CA C 55.0 0.2 1 78 9 9 ASP CB C 42.7 0.2 1 79 9 9 ASP N N 124.15 0.10 1 80 10 10 GLU H H 8.58 0.02 1 81 10 10 GLU HA H 4.29 0.02 1 82 10 10 GLU HB2 H 1.97 0.02 2 83 10 10 GLU HG2 H 2.20 0.02 2 84 10 10 GLU CA C 56.7 0.20 1 85 10 10 GLU CB C 30.10 0.20 1 86 10 10 GLU CG C 37.2 0.20 1 87 10 10 GLU N N 121.5 0.10 1 88 11 11 GLU H H 8.59 0.02 1 89 11 11 GLU N N 129.73 0.10 1 90 12 12 SER HA H 4.08 0.02 1 91 12 12 SER HB2 H 3.81 0.02 2 92 12 12 SER CA C 61.10 0.20 1 93 12 12 SER CB C 62.6 0.20 1 94 13 13 ILE H H 7.28 0.02 1 95 13 13 ILE HA H 3.89 0.02 1 96 13 13 ILE HB H 2.08 0.02 1 97 13 13 ILE HG12 H 1.29 0.02 2 98 13 13 ILE HG13 H 1.21 0.02 2 99 13 13 ILE HG2 H 0.68 0.02 1 100 13 13 ILE HD1 H 0.58 0.02 1 101 13 13 ILE CA C 62.2 0.20 1 102 13 13 ILE CB C 36.8 0.20 1 103 13 13 ILE CG1 C 27.3 0.20 1 104 13 13 ILE CG2 C 17.1 0.20 1 105 13 13 ILE CD1 C 10.0 0.20 1 106 13 13 ILE N N 122.4 0.10 1 107 14 14 THR H H 8.06 0.02 1 108 14 14 THR HA H 3.64 0.02 1 109 14 14 THR HB H 4.08 0.02 1 110 14 14 THR HG2 H 1.13 0.02 1 111 14 14 THR CA C 66.7 0.20 1 112 14 14 THR CB C 67.8 0.20 1 113 14 14 THR CG2 C 23.9 0.20 1 114 14 14 THR N N 112.35 0.10 1 115 15 15 SER H H 8.53 0.02 1 116 15 15 SER HA H 4.20 0.02 1 117 15 15 SER HB2 H 3.88 0.02 2 118 15 15 SER CA C 61.5 0.20 1 119 15 15 SER CB C 62.8 0.20 1 120 15 15 SER N N 118.1 0.10 1 121 16 16 SER H H 7.32 0.02 1 122 16 16 SER HA H 4.23 0.02 1 123 16 16 SER HB2 H 3.85 0.02 2 124 16 16 SER CA C 61.5 0.20 1 125 16 16 SER CB C 63.2 0.20 1 126 16 16 SER N N 118.1 0.10 1 127 17 17 LEU H H 8.49 0.02 1 128 17 17 LEU HA H 4.00 0.02 1 129 17 17 LEU HB2 H 1.06 0.02 2 130 17 17 LEU HB3 H 1.67 0.02 2 131 17 17 LEU HG H 1.69 0.02 1 132 17 17 LEU HD1 H 0.40 0.02 1 133 17 17 LEU HD2 H 0.16 0.02 1 134 17 17 LEU CA C 58.0 0.20 1 135 17 17 LEU CB C 41.10 0.20 1 136 17 17 LEU CG C 26.5 0.20 1 137 17 17 LEU CD1 C 25.2 0.20 1 138 17 17 LEU CD2 C 21.7 0.20 1 139 17 17 LEU N N 120.1 0.10 1 140 18 18 SER H H 7.92 0.02 1 141 18 18 SER HA H 3.88 0.02 1 142 18 18 SER HB2 H 3.74 0.02 2 143 18 18 SER CA C 63.5 0.20 1 144 18 18 SER CB C 62.8 0.20 1 145 18 18 SER N N 113.6 0.10 1 146 19 19 ALA H H 7.30 0.02 1 147 19 19 ALA HA H 4.17 0.02 1 148 19 19 ALA HB H 1.47 0.02 1 149 19 19 ALA CA C 55.7 0.20 1 150 19 19 ALA CB C 18.4 0.20 1 151 19 19 ALA N N 123.3 0.10 1 152 20 20 ILE H H 7.66 0.02 1 153 20 20 ILE HA H 3.91 0.02 1 154 20 20 ILE HB H 1.89 0.02 1 155 20 20 ILE HG12 H 1.29 0.02 2 156 20 20 ILE HG13 H 1.70 0.02 2 157 20 20 ILE HG2 H 1.04 0.02 1 158 20 20 ILE HD1 H 0.84 0.02 1 159 20 20 ILE CA C 64.3 0.20 1 160 20 20 ILE CB C 39.1 0.20 1 161 20 20 ILE CG1 C 29.0 0.20 1 162 20 20 ILE CG2 C 18.2 0.20 1 163 20 20 ILE CD1 C 14.3 0.20 1 164 20 20 ILE N N 118.3 0.10 1 165 21 21 LEU H H 8.26 0.02 1 166 21 21 LEU HA H 4.01 0.02 1 167 21 21 LEU HB2 H 1.11 0.02 2 168 21 21 LEU HB3 H 2.06 0.02 2 169 21 21 LEU HG H 1.23 0.02 1 170 21 21 LEU HD1 H 0.68 0.02 1 171 21 21 LEU HD2 H 0.55 0.02 1 172 21 21 LEU CA C 58.4 0.20 1 173 21 21 LEU CB C 42.0 0.20 1 174 21 21 LEU CG C 27.3 0.20 1 175 21 21 LEU CD1 C 26.6 0.20 1 176 21 21 LEU CD2 C 23.7 0.20 1 177 21 21 LEU N N 119.0 0.10 1 178 22 22 GLU H H 8.31 0.02 1 179 22 22 GLU HA H 4.30 0.02 1 180 22 22 GLU HB2 H 2.06 0.02 2 181 22 22 GLU HG2 H 2.18 0.02 2 182 22 22 GLU HG3 H 2.35 0.02 2 183 22 22 GLU CA C 59.6 0.20 1 184 22 22 GLU CB C 30.0 0.20 1 185 22 22 GLU CG C 36.9 0.20 1 186 22 22 GLU N N 120.0 0.10 1 187 23 23 GLU H H 7.89 0.02 1 188 23 23 GLU HA H 4.00 0.02 1 189 23 23 GLU HB2 H 2.18 0.02 2 190 23 23 GLU HG2 H 2.33 0.02 2 191 23 23 GLU HG3 H 2.37 0.02 2 192 23 23 GLU CA C 59.50 0.20 1 193 23 23 GLU CB C 29.7 0.20 1 194 23 23 GLU CG C 36.5 0.20 1 195 23 23 GLU N N 121.37 0.10 1 196 24 24 GLU H H 7.51 0.02 1 197 24 24 GLU HA H 4.24 0.02 1 198 24 24 GLU HB2 H 1.93 0.02 1 199 24 24 GLU HB3 H 2.41 0.02 1 200 24 24 GLU HG2 H 2.44 0.02 1 201 24 24 GLU CA C 55.9 0.20 1 202 24 24 GLU CB C 30.3 0.20 1 203 24 24 GLU CG C 36.7 0.20 1 204 24 24 GLU N N 116.2 0.10 1 205 25 25 GLY H H 7.50 0.02 1 206 25 25 GLY HA2 H 3.56 0.02 2 207 25 25 GLY HA3 H 3.88 0.02 2 208 25 25 GLY CA C 45.7 0.20 1 209 25 25 GLY N N 105.8 0.10 1 210 26 26 TYR H H 7.88 0.02 1 211 26 26 TYR HA H 4.50 0.02 1 212 26 26 TYR HB2 H 2.88 0.02 2 213 26 26 TYR HB3 H 2.46 0.02 2 214 26 26 TYR HD1 H 6.78 0.02 3 215 26 26 TYR HE1 H 6.23 0.02 3 216 26 26 TYR CA C 57.3 0.20 1 217 26 26 TYR CB C 39.8 0.20 1 218 26 26 TYR N N 118.9 0.10 1 219 27 27 HIS H H 8.35 0.02 1 220 27 27 HIS HA H 5.15 0.02 1 221 27 27 HIS HB2 H 3.08 0.02 2 222 27 27 HIS HB3 H 2.77 0.02 2 223 27 27 HIS CA C 54.0 0.20 1 224 27 27 HIS CB C 31.4 0.20 1 225 27 27 HIS N N 118.5 0.10 1 226 28 28 PRO HA H 5.57 0.02 1 227 28 28 PRO HB2 H 1.87 0.02 2 228 28 28 PRO HG2 H 2.18 0.02 2 229 28 28 PRO HG3 H 2.38 0.02 2 230 28 28 PRO HD2 H 3.35 0.02 2 231 28 28 PRO HD3 H 3.92 0.02 2 232 28 28 PRO CA C 62.4 0.20 1 233 28 28 PRO CB C 33.3 0.20 1 234 28 28 PRO CG C 26.9 0.20 1 235 28 28 PRO CD C 51.1 0.20 1 236 29 29 ASP H H 8.92 0.02 1 237 29 29 ASP HA H 4.92 0.02 1 238 29 29 ASP HB2 H 2.49 0.02 2 239 29 29 ASP HB3 H 2.76 0.02 2 240 29 29 ASP CA C 53.0 0.20 1 241 29 29 ASP CB C 45.3 0.20 1 242 29 29 ASP N N 121.2 0.10 1 243 30 30 THR H H 8.85 0.02 1 244 30 30 THR HA H 5.42 0.02 1 245 30 30 THR HB H 3.95 0.02 1 246 30 30 THR HG2 H 0.99 0.02 1 247 30 30 THR CA C 60.2 0.20 1 248 30 30 THR CB C 72.8 0.20 1 249 30 30 THR CG2 C 22.1 0.20 1 250 30 30 THR N N 112.8 0.10 1 251 31 31 ALA H H 8.59 0.02 1 252 31 31 ALA HA H 4.55 0.02 1 253 31 31 ALA HB H 1.16 0.02 1 254 31 31 ALA CA C 51.2 0.20 1 255 31 31 ALA CB C 22.4 0.20 1 256 31 31 ALA N N 122.6 0.10 1 257 32 32 LYS H H 8.32 0.02 1 258 32 32 LYS HA H 4.49 0.02 1 259 32 32 LYS HB2 H 1.69 0.02 2 260 32 32 LYS HB3 H 1.97 0.02 2 261 32 32 LYS HG2 H 1.44 0.02 2 262 32 32 LYS HG3 H 1.57 0.02 2 263 32 32 LYS HD2 H 1.74 0.02 2 264 32 32 LYS HE2 H 2.94 0.02 2 265 32 32 LYS CA C 56.4 0.20 1 266 32 32 LYS CB C 33.9 0.20 1 267 32 32 LYS CG C 25.3 0.20 1 268 32 32 LYS CD C 29.4 0.20 1 269 32 32 LYS CE C 42.4 0.20 1 270 32 32 LYS N N 119.2 0.10 1 271 33 33 THR H H 7.12 0.02 1 272 33 33 THR HA H 4.15 0.02 1 273 33 33 THR HB H 4.61 0.02 1 274 33 33 THR HG2 H 1.01 0.02 1 275 33 33 THR CA C 59.3 0.20 1 276 33 33 THR CB C 72.2 0.20 1 277 33 33 THR CG2 C 22.8 0.20 1 278 33 33 THR N N 104.9 0.10 1 279 34 34 LEU H H 11.1 0.02 1 280 34 34 LEU HA H 3.38 0.02 1 281 34 34 LEU HB2 H 0.54 0.02 2 282 34 34 LEU HB3 H 1.31 0.02 2 283 34 34 LEU HG H 1.02 0.02 1 284 34 34 LEU HD1 H 0.15 0.02 1 285 34 34 LEU HD2 H -0.37 0.02 1 286 34 34 LEU CA C 57.7 0.20 1 287 34 34 LEU CB C 39.6 0.20 1 288 34 34 LEU CG C 26.2 0.20 1 289 34 34 LEU CD1 C 25.0 0.20 1 290 34 34 LEU CD2 C 21.7 0.20 1 291 34 34 LEU N N 126.2 0.10 1 292 35 35 ARG H H 8.56 0.02 1 293 35 35 ARG HA H 3.81 0.02 1 294 35 35 ARG HB2 H 1.64 0.02 2 295 35 35 ARG HB3 H 1.74 0.02 2 296 35 35 ARG HG2 H 1.60 0.02 2 297 35 35 ARG HD2 H 3.08 0.02 2 298 35 35 ARG HD3 H 3.15 0.02 2 299 35 35 ARG CA C 59.5 0.20 1 300 35 35 ARG CB C 30.3 0.20 1 301 35 35 ARG CG C 26.7 0.20 1 302 35 35 ARG CD C 43.4 0.20 1 303 35 35 ARG N N 120.2 0.10 1 304 36 36 GLU H H 7.82 0.02 1 305 36 36 GLU HA H 3.92 0.02 1 306 36 36 GLU HB2 H 1.94 0.02 2 307 36 36 GLU HG2 H 2.24 0.02 2 308 36 36 GLU CA C 59.0 0.20 1 309 36 36 GLU CB C 30.60 0.20 1 310 36 36 GLU CG C 37.0 0.20 1 311 36 36 GLU N N 119.9 0.10 1 312 37 37 ALA H H 7.82 0.02 1 313 37 37 ALA HA H 3.60 0.02 1 314 37 37 ALA HB H 1.23 0.02 1 315 37 37 ALA CA C 55.90 0.20 1 316 37 37 ALA CB C 19.0 0.20 1 317 37 37 ALA N N 122.6 0.10 1 318 38 38 GLU H H 8.51 0.02 1 319 38 38 GLU HA H 3.72 0.02 1 320 38 38 GLU HB2 H 1.81 0.02 2 321 38 38 GLU HB3 H 1.92 0.02 2 322 38 38 GLU HG2 H 1.26 0.02 2 323 38 38 GLU HG3 H 2.12 0.02 2 324 38 38 GLU CA C 59.9 0.20 1 325 38 38 GLU CB C 30.20 0.20 1 326 38 38 GLU CG C 36.2 0.20 1 327 38 38 GLU N N 117.3 0.10 1 328 39 39 LYS H H 6.81 0.02 1 329 39 39 LYS HA H 3.94 0.02 1 330 39 39 LYS HB2 H 1.89 0.02 2 331 39 39 LYS HG2 H 1.36 0.02 2 332 39 39 LYS HG3 H 1.51 0.02 2 333 39 39 LYS HD2 H 1.58 0.02 2 334 39 39 LYS HE2 H 2.94 0.02 2 335 39 39 LYS CA C 59.5 0.20 1 336 39 39 LYS CB C 32.9 0.20 1 337 39 39 LYS CG C 25.1 0.20 1 338 39 39 LYS CD C 29.8 0.20 1 339 39 39 LYS CE C 42.5 0.20 1 340 39 39 LYS N N 116.4 0.10 1 341 40 40 LYS H H 7.76 0.02 1 342 40 40 LYS HA H 4.17 0.02 1 343 40 40 LYS HB2 H 1.81 0.02 2 344 40 40 LYS HG2 H 1.53 0.02 2 345 40 40 LYS CA C 60.7 0.20 1 346 40 40 LYS CB C 33.3 0.20 1 347 40 40 LYS CG C 27.1 0.20 1 348 40 40 LYS N N 117.8 0.10 1 349 41 41 ILE H H 8.49 0.02 1 350 41 41 ILE HA H 4.24 0.02 1 351 41 41 ILE HB H 2.05 0.02 1 352 41 41 ILE HG12 H 1.20 0.02 2 353 41 41 ILE HG13 H 1.80 0.02 2 354 41 41 ILE HG2 H 0.97 0.02 1 355 41 41 ILE HD1 H 0.91 0.02 1 356 41 41 ILE CA C 64.7 0.20 1 357 41 41 ILE CB C 38.9 0.20 1 358 41 41 ILE CG1 C 30.1 0.20 1 359 41 41 ILE CG2 C 17.7 0.20 1 360 41 41 ILE CD1 C 15.7 0.20 1 361 41 41 ILE N N 117.4 0.10 1 362 42 42 LYS H H 7.43 0.02 1 363 42 42 LYS HA H 4.18 0.02 1 364 42 42 LYS HB2 H 1.92 0.02 2 365 42 42 LYS HG2 H 1.52 0.02 2 366 42 42 LYS HD2 H 1.72 0.02 2 367 42 42 LYS HE2 H 2.99 0.02 2 368 42 42 LYS CA C 58.1 0.20 1 369 42 42 LYS CB C 32.8 0.20 1 370 42 42 LYS CG C 29.2 0.20 1 371 42 42 LYS CD C 26.0 0.20 1 372 42 42 LYS CE C 42.2 0.20 1 373 42 42 LYS N N 115.3 0.10 1 374 43 43 GLU H H 7.57 0.02 1 375 43 43 GLU HA H 4.19 0.02 1 376 43 43 GLU HB2 H 2.08 0.02 2 377 43 43 GLU HG2 H 2.26 0.02 2 378 43 43 GLU HG3 H 2.46 0.02 2 379 43 43 GLU CA C 58.2 0.20 1 380 43 43 GLU CB C 31.7 0.20 1 381 43 43 GLU CG C 36.8 0.20 1 382 43 43 GLU N N 118.5 0.10 1 383 44 44 LEU H H 8.08 0.02 1 384 44 44 LEU HA H 4.36 0.02 1 385 44 44 LEU HB2 H 0.83 0.02 2 386 44 44 LEU HB3 H 1.35 0.02 2 387 44 44 LEU HG H 1.23 0.02 1 388 44 44 LEU HD1 H 0.67 0.02 1 389 44 44 LEU HD2 H 0.67 0.02 1 390 44 44 LEU CA C 54.0 0.20 1 391 44 44 LEU CB C 46.6 0.20 1 392 44 44 LEU CG C 26.7 0.20 1 393 44 44 LEU CD1 C 25.5 0.20 1 394 44 44 LEU CD2 C 24.6 0.20 1 395 44 44 LEU N N 121.5 0.10 1 396 45 45 PHE H H 7.50 0.02 1 397 45 45 PHE HA H 4.91 0.02 1 398 45 45 PHE HB2 H 2.62 0.02 2 399 45 45 PHE HB3 H 3.04 0.02 2 400 45 45 PHE HD1 H 7.12 0.02 3 401 45 45 PHE HE1 H 7.13 0.02 3 402 45 45 PHE HZ H 6.97 0.02 1 403 45 45 PHE CA C 56.0 0.20 1 404 45 45 PHE CB C 39.4 0.20 1 405 45 45 PHE N N 117.3 0.10 1 406 46 46 PHE H H 9.08 0.02 1 407 46 46 PHE HA H 4.36 0.02 1 408 46 46 PHE HB2 H 2.58 0.02 2 409 46 46 PHE HB3 H 2.47 0.02 2 410 46 46 PHE HD1 H 6.94 0.02 3 411 46 46 PHE HE1 H 7.17 0.02 3 412 46 46 PHE HZ H 7.27 0.02 1 413 46 46 PHE CA C 54.9 0.20 1 414 46 46 PHE CB C 40.0 0.20 1 415 46 46 PHE N N 129.50 0.10 1 416 47 47 PRO HA H 3.70 0.02 1 417 47 47 PRO HB2 H 2.01 0.02 2 418 47 47 PRO HB3 H 1.50 0.02 2 419 47 47 PRO HG2 H 1.87 0.02 2 420 47 47 PRO HG3 H 2.22 0.02 2 421 47 47 PRO HD2 H 3.15 0.02 2 422 47 47 PRO HD3 H 4.33 0.02 2 423 47 47 PRO CA C 64.2 0.20 1 424 47 47 PRO CB C 32.3 0.20 1 425 47 47 PRO CG C 27.5 0.20 1 426 47 47 PRO CD C 51.5 0.20 1 427 48 48 VAL H H 6.51 0.02 1 428 48 48 VAL HA H 4.62 0.02 1 429 48 48 VAL HB H 1.48 0.02 1 430 48 48 VAL HG1 H 0.49 0.02 1 431 48 48 VAL HG2 H -0.02 0.02 1 432 48 48 VAL CA C 60.8 0.20 1 433 48 48 VAL CB C 35.8 0.20 1 434 48 48 VAL CG1 C 22.5 0.20 1 435 48 48 VAL CG2 C 22.7 0.20 1 436 48 48 VAL N N 112.65 0.10 1 437 49 49 ILE H H 8.71 0.02 1 438 49 49 ILE HA H 4.58 0.02 1 439 49 49 ILE HB H 1.45 0.02 1 440 49 49 ILE HG12 H 1.49 0.02 2 441 49 49 ILE HG13 H 0.81 0.02 2 442 49 49 ILE HG2 H 0.72 0.02 1 443 49 49 ILE HD1 H 0.92 0.02 1 444 49 49 ILE CA C 60.3 0.20 1 445 49 49 ILE CB C 42.7 0.20 1 446 49 49 ILE CG1 C 28.2 0.20 1 447 49 49 ILE CG2 C 17.1 0.20 1 448 49 49 ILE CD1 C 14.9 0.20 1 449 49 49 ILE N N 127.2 0.10 1 450 50 50 VAL H H 9.34 0.02 1 451 50 50 VAL HA H 4.90 0.02 1 452 50 50 VAL HB H 1.98 0.02 1 453 50 50 VAL HG1 H 0.77 0.02 1 454 50 50 VAL HG2 H 0.70 0.02 1 455 50 50 VAL CA C 60.8 0.20 1 456 50 50 VAL CB C 33.2 0.20 1 457 50 50 VAL CG1 C 21.8 0.20 1 458 50 50 VAL CG2 C 21.8 0.20 1 459 50 50 VAL N N 129.44 0.10 1 460 51 51 LEU H H 9.03 0.02 1 461 51 51 LEU HA H 5.09 0.02 1 462 51 51 LEU HB2 H 1.09 0.02 2 463 51 51 LEU HB3 H 1.51 0.02 2 464 51 51 LEU HG H 1.34 0.02 1 465 51 51 LEU HD1 H 0.70 0.02 1 466 51 51 LEU HD2 H 0.80 0.02 1 467 51 51 LEU CA C 53.9 0.20 1 468 51 51 LEU CB C 48.6 0.20 1 469 51 51 LEU CG C 27.3 0.20 1 470 51 51 LEU CD1 C 25.2 0.20 1 471 51 51 LEU CD2 C 27.6 0.20 1 472 51 51 LEU N N 129.1 0.10 1 473 52 52 ASP H H 7.99 0.02 1 474 52 52 ASP HA H 5.22 0.02 1 475 52 52 ASP HB2 H 2.80 0.02 2 476 52 52 ASP HB3 H 2.92 0.02 2 477 52 52 ASP CA C 53.5 0.20 1 478 52 52 ASP CB C 41.7 0.20 1 479 52 52 ASP N N 126.5 0.10 1 480 53 53 VAL H H 7.35 0.02 1 481 53 53 VAL HA H 3.69 0.02 1 482 53 53 VAL HB H 2.13 0.02 1 483 53 53 VAL HG1 H 0.89 0.02 2 484 53 53 VAL HG2 H 0.73 0.02 2 485 53 53 VAL CA C 64.7 0.20 1 486 53 53 VAL CB C 32.1 0.20 1 487 53 53 VAL CG1 C 20.8 0.20 2 488 53 53 VAL CG2 C 22.9 0.20 2 489 53 53 VAL N N 116.4 0.10 1 490 54 54 TRP HE3 H 7.57 0.02 1 491 54 54 TRP HZ2 H 7.37 0.02 1 492 54 54 TRP HZ3 H 7.06 0.02 1 493 54 54 TRP HH2 H 7.13 0.02 1 494 54 54 TRP CA C 57.3 0.20 1 495 54 54 TRP CB C 30.1 0.20 1 496 54 54 TRP N N 124.5 0.10 1 497 54 54 TRP NE1 N 128.6 0.10 1 498 54 54 TRP H H 8.72 0.02 1 499 54 54 TRP HA H 4.79 0.02 1 500 54 54 TRP HB2 H 2.94 0.02 2 501 54 54 TRP HB3 H 3.26 0.02 2 502 54 54 TRP HD1 H 7.20 0.02 1 503 54 54 TRP HE1 H 9.78 0.02 1 504 55 55 MET H H 7.36 0.02 1 505 55 55 MET N N 124.0 0.10 1 506 56 56 PRO HA H 4.08 0.02 1 507 56 56 PRO HB2 H 1.80 0.02 2 508 56 56 PRO HB3 H 2.32 0.02 2 509 56 56 PRO HG2 H 2.01 0.02 2 510 56 56 PRO HG3 H 2.14 0.02 2 511 56 56 PRO HD2 H 3.55 0.02 2 512 56 56 PRO HD3 H 3.64 0.02 2 513 56 56 PRO CA C 64.7 0.20 1 514 56 56 PRO CB C 32.3 0.20 1 515 56 56 PRO CG C 27.9 0.20 1 516 56 56 PRO CD C 50.7 0.20 1 517 57 57 ASP H H 8.57 0.02 1 518 57 57 ASP HA H 4.53 0.02 1 519 57 57 ASP HB2 H 2.36 0.02 2 520 57 57 ASP HB3 H 2.80 0.02 2 521 57 57 ASP CA C 52.4 0.20 1 522 57 57 ASP CB C 39.6 0.20 1 523 57 57 ASP N N 112.5 0.10 1 524 58 58 GLY H H 6.99 0.02 1 525 58 58 GLY HA2 H 3.62 0.02 2 526 58 58 GLY HA3 H 4.01 0.02 2 527 58 58 GLY CA C 45.7 0.20 1 528 58 58 GLY N N 106.3 0.10 1 529 59 59 ASP H H 7.79 0.02 1 530 59 59 ASP HA H 4.64 0.02 1 531 59 59 ASP HB2 H 2.53 0.02 2 532 59 59 ASP HB3 H 2.69 0.02 2 533 59 59 ASP CA C 53.6 0.20 1 534 59 59 ASP CB C 43.3 0.20 1 535 59 59 ASP N N 118.37 0.10 1 536 60 60 GLY H H 9.03 0.02 1 537 60 60 GLY HA2 H 3.68 0.02 2 538 60 60 GLY HA3 H 4.02 0.02 2 539 60 60 GLY CA C 47.1 0.20 1 540 60 60 GLY N N 115.8 0.10 1 541 61 61 VAL H H 8.02 0.02 1 542 61 61 VAL HA H 3.62 0.02 1 543 61 61 VAL HB H 2.34 0.02 1 544 61 61 VAL HG1 H 0.77 0.02 1 545 61 61 VAL HG2 H 0.98 0.02 1 546 61 61 VAL CA C 66.90 0.20 1 547 61 61 VAL CB C 30.7 0.20 1 548 61 61 VAL CG1 C 22.2 0.20 1 549 61 61 VAL CG2 C 24.3 0.20 1 550 61 61 VAL N N 119.40 0.10 1 551 62 62 ASN H H 7.90 0.02 1 552 62 62 ASN HA H 4.38 0.02 1 553 62 62 ASN HB2 H 2.76 0.02 2 554 62 62 ASN HB3 H 2.90 0.02 2 555 62 62 ASN HD21 H 7.72 0.02 2 556 62 62 ASN HD22 H 6.76 0.02 2 557 62 62 ASN CA C 55.7 0.20 1 558 62 62 ASN CB C 38.1 0.20 1 559 62 62 ASN N N 118.35 0.10 1 560 62 62 ASN ND2 N 112.27 0.10 1 561 63 63 PHE H H 7.67 0.02 1 562 63 63 PHE HA H 4.42 0.02 1 563 63 63 PHE HB2 H 3.15 0.02 2 564 63 63 PHE HD1 H 7.07 0.02 3 565 63 63 PHE HE1 H 6.74 0.02 3 566 63 63 PHE HZ H 6.53 0.02 1 567 63 63 PHE CA C 60.5 0.20 1 568 63 63 PHE CB C 40.1 0.20 1 569 63 63 PHE N N 120.93 0.10 1 570 64 64 ILE H H 7.69 0.02 1 571 64 64 ILE HA H 3.33 0.02 1 572 64 64 ILE HB H 1.89 0.02 1 573 64 64 ILE HG12 H 2.17 0.02 2 574 64 64 ILE HG2 H 0.73 0.02 1 575 64 64 ILE HD1 H 0.92 0.02 1 576 64 64 ILE CA C 66.6 0.20 1 577 64 64 ILE CB C 37.8 0.20 1 578 64 64 ILE CG1 C 30.3 0.20 1 579 64 64 ILE CG2 C 17.8 0.20 1 580 64 64 ILE CD1 C 14.5 0.20 1 581 64 64 ILE N N 119.2 0.10 1 582 65 65 ASP H H 7.33 0.02 1 583 65 65 ASP HA H 4.30 0.02 1 584 65 65 ASP HB2 H 2.61 0.02 2 585 65 65 ASP HB3 H 2.72 0.02 2 586 65 65 ASP CA C 58.2 0.20 1 587 65 65 ASP CB C 40.4 0.20 1 588 65 65 ASP N N 117.9 0.10 1 589 66 66 PHE H H 7.00 0.02 1 590 66 66 PHE HA H 3.93 0.02 1 591 66 66 PHE HB2 H 2.50 0.02 2 592 66 66 PHE HB3 H 2.88 0.02 2 593 66 66 PHE HD1 H 6.66 0.02 3 594 66 66 PHE HE1 H 7.09 0.02 1 595 66 66 PHE HZ H 7.09 0.02 1 596 66 66 PHE CA C 61.8 0.20 1 597 66 66 PHE CB C 38.6 0.20 1 598 66 66 PHE N N 120.83 0.10 1 599 67 67 ILE H H 7.58 0.02 1 600 67 67 ILE HA H 2.95 0.02 1 601 67 67 ILE HB H 1.78 0.02 1 602 67 67 ILE HG12 H 1.51 0.02 2 603 67 67 ILE HG2 H 0.77 0.02 1 604 67 67 ILE HD1 H 0.84 0.02 1 605 67 67 ILE CA C 66.4 0.20 1 606 67 67 ILE CB C 38.2 0.20 1 607 67 67 ILE CG1 C 29.6 0.20 1 608 67 67 ILE CG2 C 18.3 0.20 1 609 67 67 ILE CD1 C 15.7 0.20 1 610 67 67 ILE N N 122.1 0.10 1 611 68 68 LYS H H 8.37 0.02 1 612 68 68 LYS HA H 3.79 0.02 1 613 68 68 LYS HB2 H 1.76 0.02 2 614 68 68 LYS HB3 H 1.90 0.02 2 615 68 68 LYS HG2 H 1.44 0.02 2 616 68 68 LYS HG3 H 1.63 0.02 2 617 68 68 LYS HD2 H 1.72 0.02 2 618 68 68 LYS HE2 H 2.85 0.02 2 619 68 68 LYS HE3 H 3.02 0.02 2 620 68 68 LYS CA C 58.7 0.20 1 621 68 68 LYS CB C 31.6 0.20 1 622 68 68 LYS CG C 25.0 0.20 1 623 68 68 LYS CD C 28.7 0.20 1 624 68 68 LYS CE C 42.5 0.20 1 625 68 68 LYS N N 118.2 0.10 1 626 69 69 GLU H H 7.25 0.02 1 627 69 69 GLU HA H 3.96 0.02 1 628 69 69 GLU HB2 H 1.68 0.02 2 629 69 69 GLU HB3 H 1.81 0.02 2 630 69 69 GLU HG2 H 1.93 0.02 2 631 69 69 GLU HG3 H 2.13 0.02 2 632 69 69 GLU CA C 58.5 0.20 1 633 69 69 GLU CB C 30.7 0.20 1 634 69 69 GLU CG C 36.3 0.20 1 635 69 69 GLU N N 115.0 0.10 1 636 70 70 ASN H H 7.35 0.02 1 637 70 70 ASN HA H 4.44 0.02 1 638 70 70 ASN HB2 H 1.64 0.02 2 639 70 70 ASN HB3 H 2.05 0.02 2 640 70 70 ASN HD21 H 6.65 0.02 2 641 70 70 ASN HD22 H 6.01 0.02 2 642 70 70 ASN CA C 55.5 0.20 1 643 70 70 ASN CB C 41.2 0.20 1 644 70 70 ASN N N 113.6 0.10 1 645 70 70 ASN ND2 N 117.6 0.10 1 646 71 71 SER H H 8.86 0.02 1 647 71 71 SER HA H 4.73 0.02 1 648 71 71 SER HB2 H 3.95 0.02 2 649 71 71 SER HB3 H 3.24 0.02 2 650 71 71 SER CA C 55.5 0.20 1 651 71 71 SER CB C 62.4 0.20 1 652 71 71 SER N N 116.3 0.10 1 653 72 72 PRO HA H 4.28 0.02 1 654 72 72 PRO HB2 H 1.89 0.02 2 655 72 72 PRO HB3 H 2.50 0.02 2 656 72 72 PRO HG2 H 1.77 0.02 2 657 72 72 PRO HG3 H 1.89 0.02 2 658 72 72 PRO HD2 H 3.06 0.02 2 659 72 72 PRO HD3 H 3.52 0.02 2 660 72 72 PRO CA C 65.4 0.20 1 661 72 72 PRO CB C 32.3 0.20 1 662 72 72 PRO CG C 27.1 0.20 1 663 72 72 PRO CD C 50.6 0.20 1 664 73 73 ASP H H 8.31 0.02 1 665 73 73 ASP HA H 4.68 0.02 1 666 73 73 ASP HB2 H 2.46 0.02 2 667 73 73 ASP HB3 H 2.83 0.02 2 668 73 73 ASP CA C 55.3 0.20 1 669 73 73 ASP CB C 41.2 0.20 1 670 73 73 ASP N N 116.1 0.1 1 671 74 74 SER H H 8.08 0.02 1 672 74 74 SER HA H 4.30 0.02 1 673 74 74 SER HB2 H 3.53 0.02 2 674 74 74 SER HB3 H 3.67 0.02 2 675 74 74 SER CA C 61.4 0.20 1 676 74 74 SER CB C 64.1 0.20 1 677 74 74 SER N N 118.0 0.10 1 678 75 75 VAL H H 8.54 0.02 1 679 75 75 VAL HA H 3.88 0.02 1 680 75 75 VAL HB H 1.75 0.02 1 681 75 75 VAL HG1 H 0.44 0.02 1 682 75 75 VAL HG2 H 0.66 0.02 1 683 75 75 VAL CA C 62.5 0.20 1 684 75 75 VAL CB C 32.9 0.20 1 685 75 75 VAL CG1 C 22.1 0.20 1 686 75 75 VAL CG2 C 21.7 0.20 1 687 75 75 VAL N N 126.8 0.10 1 688 76 76 VAL H H 8.65 0.02 1 689 76 76 VAL HA H 4.90 0.02 1 690 76 76 VAL HB H 1.82 0.02 1 691 76 76 VAL HG1 H 0.77 0.02 1 692 76 76 VAL HG2 H 0.82 0.02 1 693 76 76 VAL CA C 61.5 0.20 1 694 76 76 VAL CB C 34.4 0.20 1 695 76 76 VAL CG1 C 22.0 0.20 1 696 76 76 VAL CG2 C 23.0 0.20 1 697 76 76 VAL N N 126.1 0.10 1 698 77 77 ILE H H 9.29 0.02 1 699 77 77 ILE HA H 5.20 0.02 1 700 77 77 ILE HB H 1.55 0.02 1 701 77 77 ILE HG12 H 1.47 0.02 2 702 77 77 ILE HG13 H 0.74 0.02 2 703 77 77 ILE HG2 H 0.66 0.02 1 704 77 77 ILE HD1 H 0.60 0.02 1 705 77 77 ILE CA C 58.8 0.20 1 706 77 77 ILE CB C 41.5 0.20 1 707 77 77 ILE CG2 C 18.6 0.20 1 708 77 77 ILE CD1 C 13.9 0.20 1 709 77 77 ILE N N 129.9 0.10 1 710 78 78 VAL HA H 5.24 0.02 1 711 78 78 VAL HB H 1.84 0.02 1 712 78 78 VAL HG1 H 0.67 0.02 2 713 78 78 VAL HG2 H 0.83 0.02 2 714 78 78 VAL CA C 60.4 0.20 1 715 78 78 VAL CB C 33.6 0.20 1 716 78 78 VAL CG1 C 23.0 0.20 2 717 78 78 VAL CG2 C 22.2 0.20 2 718 79 79 ILE H H 8.47 0.02 1 719 79 79 ILE HA H 4.42 0.02 1 720 79 79 ILE HB H 1.58 0.02 1 721 79 79 ILE HG12 H 0.85 0.02 2 722 79 79 ILE HG13 H 1.39 0.02 2 723 79 79 ILE HG2 H 0.56 0.02 1 724 79 79 ILE HD1 H 0.51 0.02 1 725 79 79 ILE CA C 60.1 0.20 1 726 79 79 ILE CB C 41.0 0.20 1 727 79 79 ILE CG1 C 28.8 0.20 1 728 79 79 ILE CG2 C 17.3 0.20 1 729 79 79 ILE CD1 C 15.1 0.20 1 730 79 79 ILE N N 122.0 0.10 1 731 80 80 THR H H 8.22 0.02 1 732 80 80 THR HA H 4.88 0.02 1 733 80 80 THR HB H 4.05 0.02 1 734 80 80 THR HG2 H 0.88 0.02 1 735 80 80 THR CA C 60.1 0.20 1 736 80 80 THR CB C 70.1 0.20 1 737 80 80 THR CG2 C 20.6 0.20 1 738 80 80 THR N N 125.6 0.10 1 739 85 85 VAL HA H 3.34 0.02 1 740 85 85 VAL HB H 1.94 0.02 1 741 85 85 VAL HG1 H 0.76 0.02 2 742 85 85 VAL HG2 H 0.79 0.02 2 743 85 85 VAL CA C 66.8 0.20 1 744 85 85 VAL CB C 31.9 0.20 1 745 85 85 VAL CG1 C 22.2 0.20 2 746 85 85 VAL CG2 C 22.9 0.20 2 747 86 86 ASP H H 8.33 0.02 1 748 86 86 ASP HA H 4.27 0.02 1 749 86 86 ASP HB2 H 2.56 0.02 2 750 86 86 ASP CA C 57.7 0.20 1 751 86 86 ASP CB C 40.8 0.20 1 752 86 86 ASP N N 118.1 0.10 1 753 87 87 THR H H 7.60 0.02 1 754 87 87 THR HA H 3.79 0.02 1 755 87 87 THR HB H 4.04 0.02 1 756 87 87 THR HG2 H 1.30 0.02 1 757 87 87 THR CA C 66.4 0.20 1 758 87 87 THR CB C 69.0 0.20 1 759 87 87 THR CG2 C 23.1 0.20 1 760 87 87 THR N N 115.7 0.10 1 761 88 88 ALA H H 7.42 0.02 1 762 88 88 ALA HA H 2.98 0.02 1 763 88 88 ALA HB H 0.55 0.02 1 764 88 88 ALA CA C 55.50 0.20 1 765 88 88 ALA CB C 18.2 0.20 1 766 88 88 ALA N N 124.3 0.10 1 767 89 89 VAL H H 7.93 0.02 1 768 89 89 VAL HA H 3.20 0.02 1 769 89 89 VAL HB H 2.02 0.02 1 770 89 89 VAL HG1 H 0.83 0.02 1 771 89 89 VAL HG2 H 0.85 0.02 1 772 89 89 VAL CA C 67.2 0.20 1 773 89 89 VAL CB C 32.10 0.20 1 774 89 89 VAL CG1 C 21.3 0.20 1 775 89 89 VAL CG2 C 23.3 0.20 1 776 89 89 VAL N N 116.3 0.10 1 777 90 90 LYS H H 7.45 0.02 1 778 90 90 LYS HA H 3.79 0.02 1 779 90 90 LYS HB2 H 1.72 0.02 2 780 90 90 LYS HB3 H 1.87 0.02 2 781 90 90 LYS HG2 H 1.25 0.02 2 782 90 90 LYS HG3 H 1.54 0.02 2 783 90 90 LYS HD2 H 1.58 0.02 2 784 90 90 LYS HE2 H 2.86 0.02 2 785 90 90 LYS CA C 60.0 0.20 1 786 90 90 LYS CB C 33.1 0.20 1 787 90 90 LYS CG C 25.8 0.20 1 788 90 90 LYS CD C 29.9 0.20 1 789 90 90 LYS CE C 42.4 0.20 1 790 90 90 LYS N N 118.3 0.10 1 791 91 91 ALA H H 8.07 0.02 1 792 91 91 ALA HA H 3.85 0.02 1 793 91 91 ALA HB H 1.41 0.02 1 794 91 91 ALA CA C 55.5 0.20 1 795 91 91 ALA CB C 18.5 0.20 1 796 91 91 ALA N N 119.3 0.10 1 797 92 92 ILE H H 8.12 0.02 1 798 92 92 ILE HA H 4.00 0.02 1 799 92 92 ILE HB H 2.01 0.02 1 800 92 92 ILE HG12 H 1.26 0.02 2 801 92 92 ILE HG13 H 1.77 0.02 2 802 92 92 ILE HG2 H 0.84 0.02 1 803 92 92 ILE HD1 H 0.52 0.02 1 804 92 92 ILE CA C 62.8 0.20 1 805 92 92 ILE CB C 36.0 0.20 1 806 92 92 ILE CG1 C 28.1 0.20 1 807 92 92 ILE CG2 C 18.2 0.20 1 808 92 92 ILE CD1 C 9.8 0.20 1 809 92 92 ILE N N 118.5 0.10 1 810 93 93 LYS H H 8.41 0.02 1 811 93 93 LYS HA H 3.96 0.02 1 812 93 93 LYS CA C 60.2 0.20 1 813 93 93 LYS N N 122.0 0.10 1 814 94 94 LYS H H 7.57 0.02 1 815 94 94 LYS HA H 4.16 0.02 1 816 94 94 LYS HB2 H 1.84 0.02 2 817 94 94 LYS CA C 57.5 0.20 1 818 94 94 LYS CB C 33.9 0.20 1 819 94 94 LYS N N 117.0 0.10 1 820 95 95 GLY H H 7.66 0.02 1 821 95 95 GLY HA2 H 3.68 0.02 2 822 95 95 GLY HA3 H 4.41 0.02 2 823 95 95 GLY CA C 45.0 0.20 1 824 95 95 GLY N N 103.7 0.10 1 825 96 96 ALA H H 8.24 0.02 1 826 96 96 ALA HA H 4.24 0.02 1 827 96 96 ALA HB H 1.17 0.02 1 828 96 96 ALA CA C 53.4 0.20 1 829 96 96 ALA CB C 18.8 0.20 1 830 96 96 ALA N N 123.4 0.10 1 831 97 97 TYR H H 9.26 0.02 1 832 97 97 TYR HA H 4.30 0.02 1 833 97 97 TYR HB2 H 2.47 0.02 2 834 97 97 TYR HB3 H 3.31 0.02 2 835 97 97 TYR HD1 H 6.85 0.02 3 836 97 97 TYR HE1 H 6.73 0.02 3 837 97 97 TYR CA C 59.7 0.2 1 838 97 97 TYR CB C 41.7 0.2 1 839 97 97 TYR N N 122.6 0.10 1 840 98 98 GLU H H 7.38 0.02 1 841 98 98 GLU HA H 4.44 0.02 1 842 98 98 GLU HB2 H 1.52 0.02 2 843 98 98 GLU HB3 H 1.60 0.02 2 844 98 98 GLU HG2 H 2.02 0.02 2 845 98 98 GLU CA C 54.4 0.20 1 846 98 98 GLU CB C 35.7 0.20 1 847 98 98 GLU CG C 36.8 0.20 1 848 98 98 GLU N N 114.0 0.10 1 849 99 99 PHE HA H 5.44 0.02 1 850 99 99 PHE HB2 H 2.45 0.02 2 851 99 99 PHE HB3 H 2.87 0.02 2 852 99 99 PHE HD1 H 6.81 0.02 3 853 99 99 PHE HE1 H 6.99 0.02 3 854 99 99 PHE HZ H 7.07 0.02 1 855 99 99 PHE CA C 56.2 0.20 1 856 99 99 PHE CB C 43.4 0.20 1 857 100 100 LEU H H 8.87 0.02 1 858 100 100 LEU HA H 4.52 0.02 1 859 100 100 LEU HB2 H 0.98 0.02 2 860 100 100 LEU HB3 H 1.32 0.02 2 861 100 100 LEU HG H 1.24 0.02 1 862 100 100 LEU HD1 H 0.56 0.02 1 863 100 100 LEU HD2 H 0.33 0.02 1 864 100 100 LEU CA C 53.5 0.2 1 865 100 100 LEU CB C 45.3 0.2 1 866 100 100 LEU CG C 27.3 0.2 1 867 100 100 LEU CD1 C 23.9 0.2 1 868 100 100 LEU CD2 C 25.4 0.2 1 869 100 100 LEU N N 125.6 0.1 1 870 101 101 GLU H H 8.29 0.02 1 871 101 101 GLU HA H 4.80 0.02 1 872 101 101 GLU HB2 H 1.81 0.02 2 873 101 101 GLU HB3 H 1.97 0.02 2 874 101 101 GLU HG2 H 2.18 0.02 2 875 101 101 GLU CA C 55.2 0.2 1 876 101 101 GLU CB C 32.1 0.2 1 877 101 101 GLU CG C 37.7 0.2 1 878 101 101 GLU N N 121.6 0.1 1 879 102 102 LYS H H 8.18 0.02 1 880 102 102 LYS N N 122.7 0.10 1 881 103 103 PRO HA H 4.32 0.02 1 882 103 103 PRO HB2 H 1.85 0.02 2 883 103 103 PRO HB3 H 2.11 0.02 2 884 103 103 PRO HG2 H 1.78 0.02 2 885 103 103 PRO HG3 H 1.91 0.02 2 886 103 103 PRO HD2 H 3.38 0.02 2 887 103 103 PRO HD3 H 3.57 0.02 2 888 103 103 PRO CA C 62.5 0.2 1 889 103 103 PRO CB C 34.1 0.2 1 890 103 103 PRO CG C 25.0 0.2 1 891 103 103 PRO CD C 50.5 0.2 1 892 104 104 PHE H H 7.31 0.02 1 893 104 104 PHE HA H 5.14 0.02 1 894 104 104 PHE HB2 H 3.00 0.02 2 895 104 104 PHE HB3 H 3.18 0.02 2 896 104 104 PHE HD1 H 6.91 0.02 3 897 104 104 PHE HE1 H 6.75 0.02 3 898 104 104 PHE HZ H 6.67 0.02 1 899 104 104 PHE CA C 53.7 0.20 1 900 104 104 PHE CB C 41.2 0.20 1 901 104 104 PHE N N 118.3 0.10 1 902 105 105 SER H H 8.69 0.02 1 903 105 105 SER HA H 4.57 0.02 1 904 105 105 SER HB2 H 3.94 0.02 2 905 105 105 SER HB3 H 4.31 0.02 2 906 105 105 SER CA C 56.9 0.2 1 907 105 105 SER CB C 64.6 0.2 1 908 105 105 SER N N 116.4 0.10 1 909 106 106 VAL H H 8.82 0.02 1 910 106 106 VAL HA H 3.71 0.02 1 911 106 106 VAL HB H 2.05 0.02 1 912 106 106 VAL HG1 H 1.00 0.02 1 913 106 106 VAL HG2 H 1.04 0.02 1 914 106 106 VAL CA C 67.4 0.2 1 915 106 106 VAL CB C 31.8 0.2 1 916 106 106 VAL CG1 C 21.9 0.2 1 917 106 106 VAL CG2 C 22.9 0.2 1 918 106 106 VAL N N 127.5 0.10 1 919 107 107 GLU H H 8.57 0.02 1 920 107 107 GLU HA H 3.95 0.02 1 921 107 107 GLU HB2 H 2.02 0.02 2 922 107 107 GLU HB3 H 1.89 0.02 2 923 107 107 GLU HG2 H 2.23 0.02 2 924 107 107 GLU CA C 60.6 0.2 1 925 107 107 GLU CB C 29.6 0.2 1 926 107 107 GLU CG C 36.8 0.2 1 927 107 107 GLU N N 119.6 0.10 1 928 108 108 ARG H H 7.76 0.02 1 929 108 108 ARG HA H 3.99 0.02 1 930 108 108 ARG HB2 H 1.96 0.02 2 931 108 108 ARG HG2 H 1.59 0.02 2 932 108 108 ARG HD2 H 3.18 0.02 2 933 108 108 ARG CA C 59.0 0.20 1 934 108 108 ARG CB C 30.2 0.20 1 935 108 108 ARG CG C 27.3 0.20 1 936 108 108 ARG CD C 43.5 0.20 1 937 108 108 ARG N N 120.0 0.10 1 938 109 109 PHE H H 8.27 0.02 1 939 109 109 PHE HA H 3.77 0.02 1 940 109 109 PHE HB2 H 3.03 0.02 2 941 109 109 PHE HB3 H 3.29 0.02 2 942 109 109 PHE HD1 H 6.71 0.02 3 943 109 109 PHE HE1 H 6.87 0.02 3 944 109 109 PHE HZ H 6.79 0.02 1 945 109 109 PHE CA C 62.1 0.20 1 946 109 109 PHE CB C 39.7 0.20 1 947 109 109 PHE N N 122.1 0.10 1 948 110 110 LEU H H 8.83 0.02 1 949 110 110 LEU HA H 3.61 0.02 1 950 110 110 LEU HB2 H 1.37 0.02 2 951 110 110 LEU HB3 H 1.85 0.02 2 952 110 110 LEU HG H 1.53 0.02 1 953 110 110 LEU HD1 H 0.84 0.02 1 954 110 110 LEU HD2 H 0.78 0.02 1 955 110 110 LEU CA C 58.1 0.2 1 956 110 110 LEU CB C 41.9 0.2 1 957 110 110 LEU CG C 27.3 0.2 1 958 110 110 LEU CD1 C 25.8 0.2 1 959 110 110 LEU CD2 C 22.5 0.2 1 960 110 110 LEU N N 118.7 0.1 1 961 111 111 LEU H H 7.97 0.02 1 962 111 111 LEU HA H 3.91 0.02 1 963 111 111 LEU HB2 H 1.51 0.02 2 964 111 111 LEU HB3 H 1.71 0.02 2 965 111 111 LEU HG H 1.49 0.02 1 966 111 111 LEU HD1 H 0.78 0.02 2 967 111 111 LEU HD2 H 0.78 0.02 2 968 111 111 LEU CA C 58.3 0.20 1 969 111 111 LEU CB C 42.2 0.2 1 970 111 111 LEU CG C 26.9 0.2 1 971 111 111 LEU CD1 C 24.5 0.2 1 972 111 111 LEU CD2 C 24.5 0.2 1 973 111 111 LEU N N 121.1 0.1 1 974 112 112 THR H H 7.55 0.02 1 975 112 112 THR HA H 3.85 0.02 1 976 112 112 THR HB H 4.08 0.02 1 977 112 112 THR HG2 H 0.98 0.02 1 978 112 112 THR CA C 67.6 0.20 1 979 112 112 THR CB C 68.6 0.2 1 980 112 112 THR CG2 C 22.0 0.2 1 981 112 112 THR N N 116.3 0.1 1 982 113 113 ILE H H 7.52 0.02 1 983 113 113 ILE HA H 3.29 0.02 1 984 113 113 ILE HB H 1.54 0.02 1 985 113 113 ILE HG12 H 0.46 0.02 2 986 113 113 ILE HG13 H 0.63 0.02 2 987 113 113 ILE HG2 H 0.26 0.02 1 988 113 113 ILE HD1 H -0.02 0.02 1 989 113 113 ILE CA C 63.4 0.20 1 990 113 113 ILE CB C 36.1 0.20 1 991 113 113 ILE CG1 C 27.2 0.2 1 992 113 113 ILE CG2 C 17.1 0.2 1 993 113 113 ILE CD1 C 10.3 0.2 1 994 113 113 ILE N N 120.8 0.1 1 995 114 114 LYS H H 7.94 0.02 1 996 114 114 LYS HA H 3.97 0.02 1 997 114 114 LYS HB2 H 1.91 0.02 2 998 114 114 LYS HG2 H 1.35 0.02 2 999 114 114 LYS HD2 H 1.62 0.02 2 1000 114 114 LYS HE2 H 2.93 0.02 2 1001 114 114 LYS CA C 60.5 0.2 1 1002 114 114 LYS CB C 32.6 0.2 1 1003 114 114 LYS CG C 25.4 0.2 1 1004 114 114 LYS CD C 30.0 0.2 1 1005 114 114 LYS CE C 42.6 0.2 1 1006 114 114 LYS N N 119.9 0.1 1 1007 115 115 HIS H H 8.11 0.02 1 1008 115 115 HIS HA H 4.43 0.02 1 1009 115 115 HIS HB2 H 3.40 0.02 2 1010 115 115 HIS CA C 58.3 0.20 1 1011 115 115 HIS CB C 29.0 0.2 1 1012 115 115 HIS N N 117.2 0.1 1 1013 116 116 ALA H H 8.12 0.02 1 1014 116 116 ALA HA H 3.58 0.02 1 1015 116 116 ALA HB H 1.00 0.02 1 1016 116 116 ALA CA C 55.2 0.20 1 1017 116 116 ALA CB C 18.9 0.20 1 1018 116 116 ALA N N 122.7 0.10 1 1019 117 117 PHE H H 7.69 0.02 1 1020 117 117 PHE HA H 4.22 0.02 1 1021 117 117 PHE HB2 H 2.96 0.02 2 1022 117 117 PHE HB3 H 3.26 0.02 2 1023 117 117 PHE HD1 H 7.36 0.02 3 1024 117 117 PHE HE1 H 6.88 0.02 3 1025 117 117 PHE HZ H 7.05 0.02 1 1026 117 117 PHE CA C 61.6 0.2 1 1027 117 117 PHE CB C 40.4 0.2 1 1028 117 117 PHE N N 114.2 0.1 1 1029 118 118 GLU H H 7.89 0.02 1 1030 118 118 GLU HA H 4.12 0.02 1 1031 118 118 GLU HB2 H 2.06 0.02 2 1032 118 118 GLU HB3 H 2.15 0.02 2 1033 118 118 GLU HG2 H 2.27 0.02 2 1034 118 118 GLU HG3 H 2.46 0.02 2 1035 118 118 GLU CA C 58.5 0.2 1 1036 118 118 GLU CB C 30.0 0.2 1 1037 118 118 GLU CG C 36.9 0.2 1 1038 118 118 GLU N N 119.7 0.1 1 1039 119 119 GLU H H 7.92 0.02 1 1040 119 119 GLU HA H 4.13 0.02 1 1041 119 119 GLU HB2 H 1.79 0.02 2 1042 119 119 GLU HG2 H 2.06 0.02 2 1043 119 119 GLU CA C 57.6 0.2 1 1044 119 119 GLU CB C 30.3 0.2 1 1045 119 119 GLU CG C 36.4 0.2 1 1046 119 119 GLU N N 118.8 0.1 1 1047 120 120 TYR H H 7.63 0.02 1 1048 120 120 TYR HA H 4.52 0.02 1 1049 120 120 TYR HB2 H 2.83 0.02 2 1050 120 120 TYR HB3 H 3.12 0.02 2 1051 120 120 TYR HD1 H 7.09 0.02 3 1052 120 120 TYR HE1 H 6.73 0.02 3 1053 120 120 TYR CA C 58.5 0.2 1 1054 120 120 TYR CB C 39.3 0.2 1 1055 120 120 TYR N N 119.3 0.10 1 1056 121 121 SER H H 7.48 0.02 1 1057 121 121 SER HA H 4.19 0.02 1 1058 121 121 SER HB2 H 3.80 0.02 2 1059 121 121 SER CA C 60.1 0.2 1 1060 121 121 SER CB C 65.0 0.2 1 1061 121 121 SER N N 122.4 0.1 1 stop_ save_