data_6208 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Diacylglycerol kinase alpha ; _BMRB_accession_number 6208 _BMRB_flat_file_name bmr6208.str _Entry_type original _Submission_date 2004-05-19 _Accession_date 2004-05-20 _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 Liu Gaohua . . 2 Shao Ying . . 3 Xiao Rong . . 4 Acton Thomas . . 5 Montelione Gaetano T. . 6 Szyperski Thomas . . 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" 721 "13C chemical shifts" 401 "15N chemical shifts" 126 "coupling constants" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-01-11 original author . stop_ _Original_release_date 2006-01-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N Assigned Chemical Shifts for Diacylglycerol kinase alpha' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Shao Ying . . 3 Xiao Rong . . 4 Acton Thomas . . 5 Montelione Gaetano T. . 6 Szyperski Thomas . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hr532 monomer' _Abbreviation_common 'hr532 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Diacylglycerol kinase alpha' $chem_comp stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_chem_comp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ca.CD2 _Name_variant Ca.CD2 _Abbreviation_common Ca.CD2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MAKERGLISPSDFAQLQKYM EYSTKKVSDVLKLFEDGEMA KYVQGDAIGYEGFQQFLKIY LEVDNVPRHLSLALFQSFET GHCLNETNVTKDVVCLNDVS CYFSLLEGGRPEDKLEWS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 GLU 5 ARG 6 GLY 7 LEU 8 ILE 9 SER 10 PRO 11 SER 12 ASP 13 PHE 14 ALA 15 GLN 16 LEU 17 GLN 18 LYS 19 TYR 20 MET 21 GLU 22 TYR 23 SER 24 THR 25 LYS 26 LYS 27 VAL 28 SER 29 ASP 30 VAL 31 LEU 32 LYS 33 LEU 34 PHE 35 GLU 36 ASP 37 GLY 38 GLU 39 MET 40 ALA 41 LYS 42 TYR 43 VAL 44 GLN 45 GLY 46 ASP 47 ALA 48 ILE 49 GLY 50 TYR 51 GLU 52 GLY 53 PHE 54 GLN 55 GLN 56 PHE 57 LEU 58 LYS 59 ILE 60 TYR 61 LEU 62 GLU 63 VAL 64 ASP 65 ASN 66 VAL 67 PRO 68 ARG 69 HIS 70 LEU 71 SER 72 LEU 73 ALA 74 LEU 75 PHE 76 GLN 77 SER 78 PHE 79 GLU 80 THR 81 GLY 82 HIS 83 CYS 84 LEU 85 ASN 86 GLU 87 THR 88 ASN 89 VAL 90 THR 91 LYS 92 ASP 93 VAL 94 VAL 95 CYS 96 LEU 97 ASN 98 ASP 99 VAL 100 SER 101 CYS 102 TYR 103 PHE 104 SER 105 LEU 106 LEU 107 GLU 108 GLY 109 GLY 110 ARG 111 PRO 112 GLU 113 ASP 114 LYS 115 LEU 116 GLU 117 TRP 118 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1TUZ "Nmr Structure Of The Diacylglycerol Kinase Alpha, Nesgc Target Hr532" 100.00 118 100.00 100.00 3.61e-81 DBJ BAG64388 "unnamed protein product [Homo sapiens]" 100.00 372 98.31 100.00 9.96e-76 DBJ BAI45990 "diacylglycerol kinase, alpha 80kDa [synthetic construct]" 100.00 735 98.31 100.00 1.99e-72 EMBL CAA44396 "diacylglycerol kinase [Homo sapiens]" 100.00 735 98.31 100.00 2.01e-72 EMBL CAH90948 "hypothetical protein [Pongo abelii]" 100.00 736 97.46 100.00 1.26e-71 GB AAC34804 "diacylglycerol kinase alpha [Homo sapiens]" 100.00 567 98.31 100.00 2.29e-73 GB AAC34806 "diacylglycerol kinase alpha [Homo sapiens]" 100.00 118 100.00 100.00 3.61e-81 GB AAH23523 "Diacylglycerol kinase, alpha 80kDa [Homo sapiens]" 100.00 735 98.31 100.00 1.99e-72 GB AAH31870 "DGKA protein [Homo sapiens]" 100.00 735 98.31 100.00 2.30e-72 GB AAQ02567 "diacylglycerol kinase, alpha 80kDa, partial [synthetic construct]" 100.00 736 98.31 100.00 2.21e-72 PRF 1702222A "diacylglycerol kinase" 100.00 735 98.31 100.00 2.01e-72 REF NP_001125544 "diacylglycerol kinase alpha [Pongo abelii]" 100.00 735 97.46 100.00 1.34e-71 REF NP_001336 "diacylglycerol kinase alpha [Homo sapiens]" 100.00 735 98.31 100.00 1.99e-72 REF NP_958852 "diacylglycerol kinase alpha [Homo sapiens]" 100.00 735 98.31 100.00 1.99e-72 REF NP_958853 "diacylglycerol kinase alpha [Homo sapiens]" 100.00 735 98.31 100.00 1.99e-72 REF NP_963848 "diacylglycerol kinase alpha [Homo sapiens]" 100.00 735 98.31 100.00 1.99e-72 SP P23743 "RecName: Full=Diacylglycerol kinase alpha; Short=DAG kinase alpha; AltName: Full=80 kDa diacylglycerol kinase; AltName: Full=Di" 100.00 735 98.31 100.00 1.99e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $chem_comp Human 9606 Eukaryota Metazoa Homo sapiens 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 $chem_comp 'recombinant technology' E.coli Escherichia coli . . 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 $chem_comp 1.1 mM '[U-13C; U-15N]' DTT 10 mM . CaCl2 5 mM . NaCl 100 mM . MES 20 mM . D2O 5 % . NaN3 0.02 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectro_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ save_sepctro_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_2D_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N 2D HSQC' _Sample_label $sample_1 save_ save_13C_2D_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C 2D HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNcoCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNcoCA' _Sample_label $sample_1 save_ save_3D_RD_HabCabcoNHN_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D RD HabCabcoNHN' _Sample_label $sample_1 save_ save_3D_RD_HCCHCOSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D RD HCCHCOSY' _Sample_label $sample_1 save_ save_3D_HCcHTOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCcHTOCSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N 2D HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C 2D HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNcoCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D RD HabCabcoNHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D RD HCCHCOSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCcHTOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis DSS H 1 'methyl protons' ppm 0 external direct . . . DSS N 15 . ppm . . . . . . DSS C 13 . ppm . . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Diacylglycerol kinase alpha' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET CA C 55.4 0.2 1 2 . 1 MET HA H 4.32 0.01 1 3 . 1 MET CB C 32.6 0.2 1 4 . 1 MET HB2 H 1.85 0.01 2 5 . 1 MET HB3 H 1.98 0.01 2 6 . 1 MET CG C 31.8 0.2 1 7 . 1 MET HG2 H 2.31 0.01 2 8 . 1 MET HG3 H 2.39 0.01 2 9 . 1 MET HE H 1.95 0.01 1 10 . 1 MET CE C 16.7 0.2 1 11 . 2 ALA N N 124.6 0.2 1 12 . 2 ALA H H 8.21 0.01 1 13 . 2 ALA CA C 52.8 0.2 1 14 . 2 ALA HA H 4.16 0.01 1 15 . 2 ALA HB H 1.31 0.01 1 16 . 2 ALA CB C 18.9 0.2 1 17 . 3 LYS N N 119.8 0.2 1 18 . 3 LYS H H 8.18 0.01 1 19 . 3 LYS CA C 56.7 0.2 1 20 . 3 LYS HA H 4.13 0.01 1 21 . 3 LYS CB C 32.8 0.2 1 22 . 3 LYS HB2 H 1.68 0.01 2 23 . 3 LYS HB3 H 1.73 0.01 2 24 . 3 LYS CG C 24.4 0.2 1 25 . 3 LYS HG2 H 1.33 0.01 1 26 . 3 LYS HG3 H 1.33 0.01 1 27 . 3 LYS CD C 28.9 0.2 1 28 . 3 LYS HD2 H 1.59 0.01 1 29 . 3 LYS HD3 H 1.59 0.01 1 30 . 3 LYS CE C 42.1 0.2 1 31 . 3 LYS HE2 H 2.90 0.01 1 32 . 3 LYS HE3 H 2.90 0.01 1 33 . 4 GLU N N 120.9 0.2 1 34 . 4 GLU H H 8.37 0.01 1 35 . 4 GLU CA C 56.7 0.2 1 36 . 4 GLU HA H 4.13 0.01 1 37 . 4 GLU CB C 29.7 0.2 1 38 . 4 GLU HB2 H 1.85 0.01 2 39 . 4 GLU HB3 H 1.94 0.01 2 40 . 4 GLU CG C 36.0 0.2 1 41 . 4 GLU HG2 H 2.17 0.01 1 42 . 4 GLU HG3 H 2.17 0.01 1 43 . 5 ARG N N 120.7 0.2 1 44 . 5 ARG H H 8.07 0.01 1 45 . 5 ARG CA C 56.1 0.2 1 46 . 5 ARG HA H 4.09 0.01 1 47 . 5 ARG CB C 30.6 0.2 1 48 . 5 ARG HB2 H 1.62 0.01 2 49 . 5 ARG HB3 H 1.56 0.01 2 50 . 5 ARG CG C 26.9 0.2 1 51 . 5 ARG HG2 H 1.44 0.01 1 52 . 5 ARG HG3 H 1.44 0.01 1 53 . 5 ARG CD C 43.1 0.2 1 54 . 5 ARG HD2 H 2.99 0.01 1 55 . 5 ARG HD3 H 2.99 0.01 1 56 . 5 ARG NE N 84.4 0.2 1 57 . 5 ARG HE H 7.12 0.01 1 58 . 6 GLY N N 108.9 0.2 1 59 . 6 GLY H H 8.13 0.01 1 60 . 6 GLY CA C 45.3 0.2 1 61 . 6 GLY HA2 H 3.68 0.01 2 62 . 6 GLY HA3 H 3.76 0.01 2 63 . 7 LEU N N 120.6 0.2 1 64 . 7 LEU H H 7.98 0.01 1 65 . 7 LEU CA C 55.0 0.2 1 66 . 7 LEU HA H 4.22 0.01 1 67 . 7 LEU CB C 42.4 0.2 1 68 . 7 LEU HB2 H 1.44 0.01 2 69 . 7 LEU CG C 26.8 0.2 1 70 . 7 LEU HG H 1.45 0.01 1 71 . 7 LEU HD1 H 0.68 0.01 2 72 . 7 LEU HD2 H 0.74 0.01 2 73 . 7 LEU CD1 C 23.0 0.2 1 74 . 7 LEU CD2 C 24.8 0.2 1 75 . 8 ILE N N 118.5 0.2 1 76 . 8 ILE H H 7.77 0.01 1 77 . 8 ILE CA C 59.8 0.2 1 78 . 8 ILE HA H 4.38 0.01 1 79 . 8 ILE CB C 38.8 0.2 1 80 . 8 ILE HB H 1.96 0.01 1 81 . 8 ILE HG2 H 0.87 0.01 1 82 . 8 ILE CG2 C 17.3 0.2 1 83 . 8 ILE CG1 C 26.2 0.2 1 84 . 8 ILE HG12 H 1.48 0.01 2 85 . 8 ILE HG13 H 1.10 0.01 2 86 . 8 ILE HD1 H 0.78 0.01 1 87 . 8 ILE CD1 C 13.1 0.2 1 88 . 9 SER N N 123.6 0.2 1 89 . 9 SER H H 9.67 0.01 1 90 . 9 SER CA C 56.8 0.2 1 91 . 9 SER HA H 4.59 0.01 1 92 . 9 SER CB C 62.7 0.2 1 93 . 9 SER HB2 H 4.06 0.01 1 94 . 9 SER HB3 H 4.06 0.01 1 95 . 10 PRO CD C 50.1 0.2 1 96 . 10 PRO CA C 65.8 0.2 1 97 . 10 PRO HA H 4.38 0.01 1 98 . 10 PRO CB C 31.9 0.2 1 99 . 10 PRO HB2 H 1.97 0.01 1 100 . 10 PRO HB3 H 1.97 0.01 1 101 . 10 PRO CG C 27.5 0.2 1 102 . 10 PRO HG2 H 2.19 0.01 1 103 . 10 PRO HG3 H 2.19 0.01 1 104 . 10 PRO HD2 H 3.90 0.01 1 105 . 10 PRO HD3 H 3.90 0.01 1 106 . 11 SER N N 112.6 0.2 1 107 . 11 SER H H 8.30 0.01 1 108 . 11 SER CA C 61.2 0.2 1 109 . 11 SER HA H 4.28 0.01 1 110 . 11 SER CB C 62.1 0.2 1 111 . 11 SER HB2 H 3.83 0.01 2 112 . 11 SER HB3 H 3.88 0.01 2 113 . 12 ASP N N 125.0 0.2 1 114 . 12 ASP H H 7.83 0.01 1 115 . 12 ASP CA C 57.3 0.2 1 116 . 12 ASP HA H 4.55 0.01 1 117 . 12 ASP CB C 40.0 0.2 1 118 . 12 ASP HB2 H 2.44 0.01 2 119 . 12 ASP HB3 H 2.93 0.01 2 120 . 13 PHE N N 121.1 0.2 1 121 . 13 PHE H H 8.96 0.01 1 122 . 13 PHE CA C 61.7 0.2 1 123 . 13 PHE HA H 4.12 0.01 1 124 . 13 PHE CB C 39.1 0.2 1 125 . 13 PHE HB2 H 3.06 0.01 1 126 . 13 PHE HB3 H 3.06 0.01 1 127 . 13 PHE HD1 H 7.18 0.01 1 128 . 13 PHE HD2 H 7.18 0.01 1 129 . 13 PHE HE1 H 7.05 0.01 1 130 . 13 PHE HE2 H 7.05 0.01 1 131 . 13 PHE CD1 C 132.8 0.2 1 132 . 13 PHE CE1 C 131.6 0.2 1 133 . 14 ALA N N 120.2 0.2 1 134 . 14 ALA H H 8.24 0.01 1 135 . 14 ALA CA C 54.7 0.2 1 136 . 14 ALA HA H 4.14 0.01 1 137 . 14 ALA HB H 1.51 0.01 1 138 . 14 ALA CB C 17.7 0.2 1 139 . 15 GLN N N 118.4 0.2 1 140 . 15 GLN H H 7.69 0.01 1 141 . 15 GLN CA C 58.6 0.2 1 142 . 15 GLN HA H 3.94 0.01 1 143 . 15 GLN CB C 28.6 0.2 1 144 . 15 GLN HB2 H 2.23 0.01 2 145 . 15 GLN HB3 H 2.27 0.01 2 146 . 15 GLN CG C 34.1 0.2 1 147 . 15 GLN HG2 H 2.32 0.01 2 148 . 15 GLN HG3 H 2.37 0.01 2 149 . 15 GLN NE2 N 111.5 0.2 1 150 . 15 GLN HE21 H 6.88 0.01 2 151 . 15 GLN HE22 H 6.79 0.01 2 152 . 16 LEU N N 120.7 0.2 1 153 . 16 LEU H H 8.32 0.01 1 154 . 16 LEU CA C 58.3 0.2 1 155 . 16 LEU HA H 4.19 0.01 1 156 . 16 LEU CB C 41.6 0.2 1 157 . 16 LEU HB2 H 2.19 0.01 2 158 . 16 LEU HB3 H 1.61 0.01 2 159 . 16 LEU CG C 27.0 0.2 1 160 . 16 LEU HG H 1.70 0.01 1 161 . 16 LEU HD1 H 1.22 0.01 2 162 . 16 LEU HD2 H 1.23 0.01 2 163 . 16 LEU CD1 C 23.0 0.2 1 164 . 16 LEU CD2 C 26.6 0.2 1 165 . 17 GLN N N 116.8 0.2 1 166 . 17 GLN H H 8.45 0.01 1 167 . 17 GLN CA C 59.4 0.2 1 168 . 17 GLN HA H 3.81 0.01 1 169 . 17 GLN CB C 28.7 0.2 1 170 . 17 GLN HB2 H 1.88 0.01 2 171 . 17 GLN HB3 H 1.94 0.01 2 172 . 17 GLN CG C 34.5 0.2 1 173 . 17 GLN HG2 H 1.79 0.01 1 174 . 17 GLN HG3 H 1.79 0.01 1 175 . 17 GLN NE2 N 111.9 0.2 1 176 . 17 GLN HE21 H 6.90 0.01 2 177 . 17 GLN HE22 H 6.77 0.01 2 178 . 18 LYS N N 120.2 0.2 1 179 . 18 LYS H H 7.59 0.01 1 180 . 18 LYS CA C 58.5 0.2 1 181 . 18 LYS HA H 4.06 0.01 1 182 . 18 LYS CB C 30.8 0.2 1 183 . 18 LYS HB2 H 1.78 0.01 1 184 . 18 LYS HB3 H 1.78 0.01 1 185 . 18 LYS CG C 24.3 0.2 1 186 . 18 LYS HG2 H 1.34 0.01 2 187 . 18 LYS HG3 H 1.42 0.01 2 188 . 18 LYS CD C 28.2 0.2 1 189 . 18 LYS HD2 H 1.59 0.01 1 190 . 18 LYS HD3 H 1.59 0.01 1 191 . 18 LYS CE C 41.6 0.2 1 192 . 18 LYS HE2 H 2.85 0.01 1 193 . 18 LYS HE3 H 2.85 0.01 1 194 . 19 TYR N N 116.4 0.2 1 195 . 19 TYR H H 7.89 0.01 1 196 . 19 TYR CA C 60.6 0.2 1 197 . 19 TYR HA H 4.46 0.01 1 198 . 19 TYR CB C 39.2 0.2 1 199 . 19 TYR HB2 H 3.12 0.01 1 200 . 19 TYR HB3 H 3.12 0.01 1 201 . 19 TYR HD1 H 7.18 0.01 1 202 . 19 TYR HD2 H 7.18 0.01 1 203 . 19 TYR HE1 H 6.69 0.01 1 204 . 19 TYR HE2 H 6.69 0.01 1 205 . 19 TYR CD1 C 132.8 0.2 1 206 . 19 TYR CE1 C 117.4 0.2 1 207 . 20 MET N N 118.1 0.2 1 208 . 20 MET H H 8.51 0.01 1 209 . 20 MET CA C 58.8 0.2 1 210 . 20 MET HA H 3.94 0.01 1 211 . 20 MET CB C 32.7 0.2 1 212 . 20 MET HB2 H 2.37 0.01 1 213 . 20 MET HB3 H 2.37 0.01 1 214 . 20 MET CG C 32.8 0.2 1 215 . 20 MET HG2 H 2.70 0.01 1 216 . 20 MET HG3 H 2.70 0.01 1 217 . 20 MET HE H 2.31 0.01 1 218 . 20 MET CE C 16.0 0.2 1 219 . 21 GLU N N 119.4 0.2 1 220 . 21 GLU H H 7.85 0.01 1 221 . 21 GLU CA C 58.6 0.2 1 222 . 21 GLU HA H 3.90 0.01 1 223 . 21 GLU CB C 29.3 0.2 1 224 . 21 GLU HB2 H 1.83 0.01 2 225 . 21 GLU HB3 H 2.02 0.01 2 226 . 21 GLU CG C 35.9 0.2 1 227 . 21 GLU HG2 H 1.93 0.01 2 228 . 21 GLU HG3 H 2.23 0.01 2 229 . 22 TYR N N 115.0 0.2 1 230 . 22 TYR H H 7.23 0.01 1 231 . 22 TYR CA C 57.9 0.2 1 232 . 22 TYR HA H 4.48 0.01 1 233 . 22 TYR CB C 38.9 0.2 1 234 . 22 TYR HB2 H 2.83 0.01 2 235 . 22 TYR HB3 H 3.31 0.01 2 236 . 22 TYR HD1 H 7.21 0.01 1 237 . 22 TYR HD2 H 7.21 0.01 1 238 . 22 TYR HE1 H 6.73 0.01 1 239 . 22 TYR HE2 H 6.73 0.01 1 240 . 22 TYR CD1 C 132.9 0.2 1 241 . 22 TYR CE1 C 117.3 0.2 1 242 . 23 SER N N 114.0 0.2 1 243 . 23 SER H H 7.32 0.01 1 244 . 23 SER CA C 57.0 0.2 1 245 . 23 SER HA H 4.51 0.01 1 246 . 23 SER CB C 63.5 0.2 1 247 . 23 SER HB2 H 3.72 0.01 2 248 . 23 SER HB3 H 3.76 0.01 2 249 . 24 THR N N 116.3 0.2 1 250 . 24 THR H H 8.90 0.01 1 251 . 24 THR CA C 61.2 0.2 1 252 . 24 THR HA H 4.50 0.01 1 253 . 24 THR CB C 70.0 0.2 1 254 . 24 THR HB H 4.40 0.01 1 255 . 24 THR HG2 H 1.18 0.01 1 256 . 24 THR CG2 C 21.4 0.2 1 257 . 25 LYS N N 122.5 0.2 1 258 . 25 LYS H H 7.89 0.01 1 259 . 25 LYS CA C 54.7 0.2 1 260 . 25 LYS HA H 4.32 0.01 1 261 . 25 LYS CB C 34.2 0.2 1 262 . 25 LYS HB2 H 1.48 0.01 2 263 . 25 LYS HB3 H 1.96 0.01 2 264 . 25 LYS CG C 24.4 0.2 1 265 . 25 LYS HG2 H 1.31 0.01 1 266 . 25 LYS HG3 H 1.31 0.01 1 267 . 25 LYS CD C 28.3 0.2 1 268 . 25 LYS HD2 H 1.45 0.01 1 269 . 25 LYS HD3 H 1.45 0.01 1 270 . 25 LYS CE C 42.0 0.2 1 271 . 25 LYS HE2 H 2.82 0.01 1 272 . 25 LYS HE3 H 2.82 0.01 1 273 . 26 LYS N N 119.8 0.2 1 274 . 26 LYS H H 8.49 0.01 1 275 . 26 LYS CA C 53.7 0.2 1 276 . 26 LYS HA H 5.05 0.01 1 277 . 26 LYS CB C 33.2 0.2 1 278 . 26 LYS HB2 H 1.81 0.01 2 279 . 26 LYS HB3 H 2.08 0.01 2 280 . 26 LYS CG C 24.4 0.2 1 281 . 26 LYS HG2 H 1.44 0.01 2 282 . 26 LYS HG3 H 1.53 0.01 2 283 . 26 LYS CD C 28.5 0.2 1 284 . 26 LYS HD2 H 1.70 0.01 2 285 . 26 LYS HD3 H 1.66 0.01 2 286 . 26 LYS CE C 42.0 0.2 1 287 . 26 LYS HE2 H 2.97 0.01 1 288 . 26 LYS HE3 H 2.97 0.01 1 289 . 27 VAL CA C 66.3 0.2 1 290 . 27 VAL HA H 3.50 0.01 1 291 . 27 VAL CB C 30.4 0.2 1 292 . 27 VAL HB H 1.94 0.01 1 293 . 27 VAL HG1 H 0.78 0.01 2 294 . 27 VAL HG2 H 1.04 0.01 2 295 . 27 VAL CG1 C 23.0 0.2 1 296 . 27 VAL CG2 C 19.5 0.2 1 297 . 28 SER N N 116.3 0.2 1 298 . 28 SER H H 8.81 0.01 1 299 . 28 SER CA C 61.1 0.2 1 300 . 28 SER HA H 4.05 0.01 1 301 . 28 SER CB C 62.0 0.2 1 302 . 28 SER HB2 H 3.79 0.01 2 303 . 28 SER HB3 H 3.86 0.01 2 304 . 29 ASP N N 119.8 0.2 1 305 . 29 ASP H H 7.18 0.01 1 306 . 29 ASP CA C 56.6 0.2 1 307 . 29 ASP HA H 4.51 0.01 1 308 . 29 ASP CB C 40.6 0.2 1 309 . 29 ASP HB2 H 2.72 0.01 2 310 . 29 ASP HB3 H 2.97 0.01 2 311 . 30 VAL N N 121.2 0.2 1 312 . 30 VAL H H 7.71 0.01 1 313 . 30 VAL CA C 65.8 0.2 1 314 . 30 VAL HA H 3.71 0.01 1 315 . 30 VAL CB C 31.6 0.2 1 316 . 30 VAL HB H 1.93 0.01 1 317 . 30 VAL HG1 H 0.77 0.01 2 318 . 30 VAL HG2 H 0.99 0.01 2 319 . 30 VAL CG1 C 22.4 0.2 1 320 . 30 VAL CG2 C 23.3 0.2 1 321 . 31 LEU N N 118.5 0.2 1 322 . 31 LEU H H 8.72 0.01 1 323 . 31 LEU CA C 57.8 0.2 1 324 . 31 LEU HA H 4.13 0.01 1 325 . 31 LEU CB C 40.7 0.2 1 326 . 31 LEU HB2 H 1.58 0.01 2 327 . 31 LEU HB3 H 1.73 0.01 2 328 . 31 LEU CG C 26.7 0.2 1 329 . 31 LEU HG H 1.68 0.01 1 330 . 31 LEU HD1 H 0.51 0.01 2 331 . 31 LEU HD2 H 0.71 0.01 2 332 . 31 LEU CD1 C 23.3 0.2 1 333 . 31 LEU CD2 C 25.4 0.2 1 334 . 32 LYS N N 117.9 0.2 1 335 . 32 LYS H H 7.30 0.01 1 336 . 32 LYS CA C 59.2 0.2 1 337 . 32 LYS HA H 4.17 0.01 1 338 . 32 LYS CB C 32.1 0.2 1 339 . 32 LYS HB2 H 1.96 0.01 1 340 . 32 LYS HB3 H 1.96 0.01 1 341 . 32 LYS CG C 24.7 0.2 1 342 . 32 LYS HG2 H 1.55 0.01 2 343 . 32 LYS HG3 H 1.68 0.01 2 344 . 32 LYS CD C 28.9 0.2 1 345 . 32 LYS HD2 H 1.74 0.01 1 346 . 32 LYS HD3 H 1.74 0.01 1 347 . 32 LYS CE C 42.1 0.2 1 348 . 32 LYS HE2 H 3.00 0.01 1 349 . 32 LYS HE3 H 3.00 0.01 1 350 . 33 LEU N N 117.6 0.2 1 351 . 33 LEU H H 7.63 0.01 1 352 . 33 LEU CA C 56.8 0.2 1 353 . 33 LEU HA H 4.07 0.01 1 354 . 33 LEU CB C 41.6 0.2 1 355 . 33 LEU HB2 H 1.33 0.01 2 356 . 33 LEU HB3 H 2.03 0.01 2 357 . 33 LEU CG C 26.7 0.2 1 358 . 33 LEU HG H 1.89 0.01 1 359 . 33 LEU HD1 H 0.90 0.01 2 360 . 33 LEU HD2 H 1.00 0.01 2 361 . 33 LEU CD1 C 22.5 0.2 1 362 . 33 LEU CD2 C 25.5 0.2 1 363 . 34 PHE N N 115.0 0.2 1 364 . 34 PHE H H 7.54 0.01 1 365 . 34 PHE CA C 59.3 0.2 1 366 . 34 PHE HA H 3.77 0.01 1 367 . 34 PHE CB C 38.9 0.2 1 368 . 34 PHE HB2 H 3.06 0.01 1 369 . 34 PHE HB3 H 3.06 0.01 1 370 . 34 PHE HD1 H 7.43 0.01 1 371 . 34 PHE HD2 H 7.43 0.01 1 372 . 34 PHE HE1 H 7.03 0.01 1 373 . 34 PHE HE2 H 7.03 0.01 1 374 . 34 PHE CD1 C 132.6 0.2 1 375 . 34 PHE CE1 C 130.4 0.2 1 376 . 34 PHE CZ C 129.2 0.2 1 377 . 34 PHE HZ H 6.94 0.01 1 378 . 35 GLU N N 117.1 0.2 1 379 . 35 GLU H H 7.73 0.01 1 380 . 35 GLU CA C 57.7 0.2 1 381 . 35 GLU HA H 4.21 0.01 1 382 . 35 GLU CB C 30.6 0.2 1 383 . 35 GLU HB2 H 2.04 0.01 1 384 . 35 GLU HB3 H 2.04 0.01 1 385 . 35 GLU CG C 36.1 0.2 1 386 . 35 GLU HG2 H 2.15 0.01 2 387 . 35 GLU HG3 H 2.38 0.01 2 388 . 36 ASP N N 115.0 0.2 1 389 . 36 ASP H H 7.82 0.01 1 390 . 36 ASP CA C 53.6 0.2 1 391 . 36 ASP HA H 4.75 0.01 1 392 . 36 ASP CB C 42.7 0.2 1 393 . 36 ASP HB2 H 2.64 0.01 1 394 . 36 ASP HB3 H 2.64 0.01 1 395 . 37 GLY N N 107.1 0.2 1 396 . 37 GLY H H 7.43 0.01 1 397 . 37 GLY CA C 44.9 0.2 1 398 . 37 GLY HA2 H 4.29 0.01 2 399 . 37 GLY HA3 H 3.99 0.01 2 400 . 38 GLU N N 120.8 0.2 1 401 . 38 GLU H H 8.99 0.01 1 402 . 38 GLU CA C 58.8 0.2 1 403 . 38 GLU HA H 4.00 0.01 1 404 . 38 GLU CB C 29.6 0.2 1 405 . 38 GLU HB2 H 1.94 0.01 2 406 . 38 GLU HB3 H 2.01 0.01 2 407 . 38 GLU CG C 35.8 0.2 1 408 . 38 GLU HG2 H 2.21 0.01 1 409 . 38 GLU HG3 H 2.21 0.01 1 410 . 39 MET N N 114.2 0.2 1 411 . 39 MET H H 7.78 0.01 1 412 . 39 MET CA C 54.4 0.2 1 413 . 39 MET HA H 4.43 0.01 1 414 . 39 MET CB C 29.5 0.2 1 415 . 39 MET HB2 H 0.88 0.01 2 416 . 39 MET HB3 H 0.96 0.01 2 417 . 39 MET CG C 33.2 0.2 1 418 . 39 MET HG2 H 2.06 0.01 1 419 . 39 MET HG3 H 2.06 0.01 1 420 . 39 MET HE H 1.84 0.01 1 421 . 39 MET CE C 18.3 0.2 1 422 . 40 ALA N N 122.8 0.2 1 423 . 40 ALA H H 7.49 0.01 1 424 . 40 ALA CA C 54.4 0.2 1 425 . 40 ALA HA H 4.46 0.01 1 426 . 40 ALA HB H 1.28 0.01 1 427 . 40 ALA CB C 17.8 0.2 1 428 . 41 LYS N N 115.0 0.2 1 429 . 41 LYS H H 7.41 0.01 1 430 . 41 LYS CA C 57.4 0.2 1 431 . 41 LYS HA H 4.14 0.01 1 432 . 41 LYS CB C 30.9 0.2 1 433 . 41 LYS HB2 H 1.65 0.01 1 434 . 41 LYS HB3 H 1.65 0.01 1 435 . 41 LYS CG C 23.1 0.2 1 436 . 41 LYS HG2 H 0.36 0.01 2 437 . 41 LYS HG3 H 1.04 0.01 2 438 . 41 LYS CD C 29.1 0.2 1 439 . 41 LYS HD2 H 1.35 0.01 2 440 . 41 LYS HD3 H 1.42 0.01 2 441 . 41 LYS CE C 42.1 0.2 1 442 . 41 LYS HE2 H 2.60 0.01 1 443 . 41 LYS HE3 H 2.60 0.01 1 444 . 42 TYR N N 117.1 0.2 1 445 . 42 TYR H H 7.73 0.01 1 446 . 42 TYR CA C 59.6 0.2 1 447 . 42 TYR HA H 4.56 0.01 1 448 . 42 TYR CB C 39.2 0.2 1 449 . 42 TYR HB2 H 3.12 0.01 2 450 . 42 TYR HB3 H 3.49 0.01 2 451 . 42 TYR HD1 H 7.37 0.01 1 452 . 42 TYR HD2 H 7.37 0.01 1 453 . 42 TYR HE1 H 6.83 0.01 1 454 . 42 TYR HE2 H 6.83 0.01 1 455 . 42 TYR CD1 C 132.7 0.2 1 456 . 42 TYR CE1 C 117.4 0.2 1 457 . 43 VAL N N 120.7 0.2 1 458 . 43 VAL H H 7.95 0.01 1 459 . 43 VAL CA C 61.9 0.2 1 460 . 43 VAL HA H 4.55 0.01 1 461 . 43 VAL CB C 33.0 0.2 1 462 . 43 VAL HB H 2.29 0.01 1 463 . 43 VAL HG1 H 0.90 0.01 2 464 . 43 VAL HG2 H 1.15 0.01 2 465 . 43 VAL CG1 C 21.6 0.2 1 466 . 43 VAL CG2 C 22.9 0.2 1 467 . 44 GLN N N 126.8 0.2 1 468 . 44 GLN H H 8.80 0.01 1 469 . 44 GLN CA C 54.2 0.2 1 470 . 44 GLN HA H 4.66 0.01 1 471 . 44 GLN CB C 30.0 0.2 1 472 . 44 GLN HB2 H 1.95 0.01 2 473 . 44 GLN HB3 H 2.02 0.01 2 474 . 44 GLN CG C 33.6 0.2 1 475 . 44 GLN HG2 H 2.32 0.01 1 476 . 44 GLN HG3 H 2.32 0.01 1 477 . 44 GLN NE2 N 111.9 0.2 1 478 . 44 GLN HE21 H 7.49 0.01 2 479 . 44 GLN HE22 H 6.81 0.01 2 480 . 45 GLY N N 116.9 0.2 1 481 . 45 GLY H H 9.20 0.01 1 482 . 45 GLY CA C 47.7 0.2 1 483 . 45 GLY HA2 H 3.97 0.01 2 484 . 45 GLY HA3 H 3.64 0.01 2 485 . 46 ASP N N 123.2 0.2 1 486 . 46 ASP H H 8.46 0.01 1 487 . 46 ASP CA C 53.6 0.2 1 488 . 46 ASP HA H 4.46 0.01 1 489 . 46 ASP CB C 40.7 0.2 1 490 . 46 ASP HB2 H 2.71 0.01 2 491 . 46 ASP HB3 H 2.83 0.01 2 492 . 47 ALA N N 122.9 0.2 1 493 . 47 ALA H H 7.81 0.01 1 494 . 47 ALA CA C 50.9 0.2 1 495 . 47 ALA HA H 5.14 0.01 1 496 . 47 ALA HB H 1.29 0.01 1 497 . 47 ALA CB C 22.5 0.2 1 498 . 48 ILE N N 115.4 0.2 1 499 . 48 ILE H H 9.06 0.01 1 500 . 48 ILE CA C 59.5 0.2 1 501 . 48 ILE HA H 5.06 0.01 1 502 . 48 ILE CB C 43.4 0.2 1 503 . 48 ILE HB H 1.69 0.01 1 504 . 48 ILE HG2 H 0.81 0.01 1 505 . 48 ILE CG2 C 16.8 0.2 1 506 . 48 ILE CG1 C 26.6 0.2 1 507 . 48 ILE HG12 H 1.31 0.01 2 508 . 48 ILE HG13 H 1.78 0.01 2 509 . 48 ILE HD1 H 0.41 0.01 1 510 . 48 ILE CD1 C 13.5 0.2 1 511 . 49 GLY N N 110.5 0.2 1 512 . 49 GLY H H 8.66 0.01 1 513 . 49 GLY CA C 43.5 0.2 1 514 . 49 GLY HA2 H 5.13 0.01 2 515 . 49 GLY HA3 H 4.05 0.01 2 516 . 50 TYR N N 120.7 0.2 1 517 . 50 TYR H H 9.17 0.01 1 518 . 50 TYR CA C 60.8 0.2 1 519 . 50 TYR HA H 3.45 0.01 1 520 . 50 TYR CB C 37.4 0.2 1 521 . 50 TYR HB2 H 2.11 0.01 2 522 . 50 TYR HB3 H 2.46 0.01 2 523 . 50 TYR HD1 H 6.50 0.01 1 524 . 50 TYR HD2 H 6.50 0.01 1 525 . 50 TYR HE1 H 6.46 0.01 1 526 . 50 TYR HE2 H 6.46 0.01 1 527 . 50 TYR CD1 C 132.7 0.2 1 528 . 50 TYR CE1 C 117.3 0.2 1 529 . 51 GLU N N 118.9 0.2 1 530 . 51 GLU H H 8.88 0.01 1 531 . 51 GLU CA C 59.7 0.2 1 532 . 51 GLU HA H 3.79 0.01 1 533 . 51 GLU CB C 28.4 0.2 1 534 . 51 GLU HB2 H 1.99 0.01 2 535 . 51 GLU HB3 H 2.10 0.01 2 536 . 51 GLU CG C 36.5 0.2 1 537 . 51 GLU HG2 H 2.29 0.01 1 538 . 51 GLU HG3 H 2.29 0.01 1 539 . 52 GLY N N 107.1 0.2 1 540 . 52 GLY H H 8.03 0.01 1 541 . 52 GLY CA C 46.5 0.2 1 542 . 52 GLY HA2 H 3.46 0.01 2 543 . 52 GLY HA3 H 2.93 0.01 2 544 . 53 PHE N N 123.8 0.2 1 545 . 53 PHE H H 8.94 0.01 1 546 . 53 PHE CA C 61.5 0.2 1 547 . 53 PHE HA H 3.99 0.01 1 548 . 53 PHE CB C 40.1 0.2 1 549 . 53 PHE HB2 H 3.08 0.01 2 550 . 53 PHE HB3 H 3.19 0.01 2 551 . 53 PHE HD1 H 7.00 0.01 1 552 . 53 PHE HD2 H 7.00 0.01 1 553 . 53 PHE HE1 H 7.55 0.01 1 554 . 53 PHE HE2 H 7.55 0.01 1 555 . 53 PHE CD1 C 131.6 0.2 1 556 . 53 PHE CE1 C 131.4 0.2 1 557 . 54 GLN N N 118.0 0.2 1 558 . 54 GLN H H 8.46 0.01 1 559 . 54 GLN CA C 59.9 0.2 1 560 . 54 GLN HA H 3.52 0.01 1 561 . 54 GLN CB C 29.4 0.2 1 562 . 54 GLN HB2 H 1.80 0.01 2 563 . 54 GLN HB3 H 1.94 0.01 2 564 . 54 GLN CG C 34.9 0.2 1 565 . 54 GLN HG2 H 1.66 0.01 2 566 . 54 GLN HG3 H 1.83 0.01 2 567 . 54 GLN NE2 N 111.5 0.2 1 568 . 54 GLN HE21 H 6.74 0.01 2 569 . 54 GLN HE22 H 5.89 0.01 2 570 . 55 GLN N N 117.5 0.2 1 571 . 55 GLN H H 7.22 0.01 1 572 . 55 GLN CA C 58.1 0.2 1 573 . 55 GLN HA H 3.93 0.01 1 574 . 55 GLN CB C 26.9 0.2 1 575 . 55 GLN HB2 H 1.91 0.01 2 576 . 55 GLN HB3 H 2.01 0.01 2 577 . 55 GLN CG C 32.3 0.2 1 578 . 55 GLN HG2 H 2.05 0.01 2 579 . 55 GLN HG3 H 2.35 0.01 2 580 . 55 GLN NE2 N 111.7 0.2 1 581 . 55 GLN HE21 H 7.04 0.01 2 582 . 55 GLN HE22 H 6.94 0.01 2 583 . 56 PHE N N 119.8 0.2 1 584 . 56 PHE H H 8.35 0.01 1 585 . 56 PHE CA C 61.1 0.2 1 586 . 56 PHE HA H 3.74 0.01 1 587 . 56 PHE CB C 37.4 0.2 1 588 . 56 PHE HB2 H 2.46 0.01 2 589 . 56 PHE HB3 H 3.03 0.01 2 590 . 56 PHE HD1 H 6.22 0.01 1 591 . 56 PHE HD2 H 6.22 0.01 1 592 . 56 PHE HE1 H 6.30 0.01 1 593 . 56 PHE HE2 H 6.30 0.01 1 594 . 56 PHE CD1 C 131.2 0.2 1 595 . 56 PHE CE1 C 129.7 0.2 1 596 . 56 PHE CZ C 128.5 0.2 1 597 . 56 PHE HZ H 5.98 0.01 1 598 . 57 LEU N N 117.1 0.2 1 599 . 57 LEU H H 7.95 0.01 1 600 . 57 LEU CA C 57.3 0.2 1 601 . 57 LEU HA H 3.31 0.01 1 602 . 57 LEU CB C 42.1 0.2 1 603 . 57 LEU HB2 H 1.05 0.01 2 604 . 57 LEU HB3 H 1.50 0.01 2 605 . 57 LEU CG C 26.2 0.2 1 606 . 57 LEU HG H 0.67 0.01 1 607 . 57 LEU HD1 H 0.52 0.01 2 608 . 57 LEU HD2 H 0.62 0.01 2 609 . 57 LEU CD1 C 21.7 0.2 1 610 . 57 LEU CD2 C 22.7 0.2 1 611 . 58 LYS N N 118.4 0.2 1 612 . 58 LYS H H 7.59 0.01 1 613 . 58 LYS CA C 59.6 0.2 1 614 . 58 LYS HA H 3.78 0.01 1 615 . 58 LYS CB C 32.3 0.2 1 616 . 58 LYS HB2 H 1.75 0.01 2 617 . 58 LYS HB3 H 1.80 0.01 2 618 . 58 LYS CG C 24.9 0.2 1 619 . 58 LYS HG2 H 1.22 0.01 2 620 . 58 LYS HG3 H 1.47 0.01 2 621 . 58 LYS CD C 29.6 0.2 1 622 . 58 LYS HD2 H 1.55 0.01 1 623 . 58 LYS HD3 H 1.55 0.01 1 624 . 58 LYS CE C 42.0 0.2 1 625 . 58 LYS HE2 H 2.85 0.01 1 626 . 58 LYS HE3 H 2.85 0.01 1 627 . 59 ILE N N 117.2 0.2 1 628 . 59 ILE H H 7.49 0.01 1 629 . 59 ILE CA C 63.9 0.2 1 630 . 59 ILE HA H 3.59 0.01 1 631 . 59 ILE CB C 38.3 0.2 1 632 . 59 ILE HB H 1.58 0.01 1 633 . 59 ILE HG2 H 0.80 0.01 1 634 . 59 ILE CG2 C 17.9 0.2 1 635 . 59 ILE CG1 C 28.2 0.2 1 636 . 59 ILE HG12 H 1.01 0.01 2 637 . 59 ILE HG13 H 1.69 0.01 2 638 . 59 ILE HD1 H 0.82 0.01 1 639 . 59 ILE CD1 C 13.6 0.2 1 640 . 60 TYR N N 118.0 0.2 1 641 . 60 TYR H H 8.47 0.01 1 642 . 60 TYR CA C 59.5 0.2 1 643 . 60 TYR HA H 3.80 0.01 1 644 . 60 TYR CB C 39.4 0.2 1 645 . 60 TYR HB2 H 1.99 0.01 2 646 . 60 TYR HB3 H 2.19 0.01 2 647 . 60 TYR HD1 H 6.19 0.01 1 648 . 60 TYR HD2 H 6.19 0.01 1 649 . 60 TYR HE1 H 6.45 0.01 1 650 . 60 TYR HE2 H 6.45 0.01 1 651 . 60 TYR CD1 C 130.9 0.2 1 652 . 60 TYR CE1 C 117.4 0.2 1 653 . 61 LEU N N 112.3 0.2 1 654 . 61 LEU H H 8.30 0.01 1 655 . 61 LEU CA C 53.8 0.2 1 656 . 61 LEU HA H 3.77 0.01 1 657 . 61 LEU CB C 40.7 0.2 1 658 . 61 LEU HB2 H 1.19 0.01 2 659 . 61 LEU HB3 H 1.54 0.01 2 660 . 61 LEU CG C 26.4 0.2 1 661 . 61 LEU HG H 1.63 0.01 1 662 . 61 LEU HD1 H 0.51 0.01 1 663 . 61 LEU HD2 H 0.51 0.01 1 664 . 61 LEU CD1 C 21.6 0.2 1 665 . 61 LEU CD2 C 24.9 0.2 1 666 . 62 GLU N N 113.2 0.2 1 667 . 62 GLU H H 7.16 0.01 1 668 . 62 GLU CA C 57.0 0.2 1 669 . 62 GLU HA H 3.69 0.01 1 670 . 62 GLU CB C 26.9 0.2 1 671 . 62 GLU HB2 H 2.01 0.01 2 672 . 62 GLU HB3 H 2.36 0.01 2 673 . 62 GLU CG C 37.9 0.2 1 674 . 62 GLU HG2 H 1.98 0.01 2 675 . 62 GLU HG3 H 2.14 0.01 2 676 . 63 VAL N N 111.5 0.2 1 677 . 63 VAL H H 7.29 0.01 1 678 . 63 VAL CA C 59.2 0.2 1 679 . 63 VAL HA H 4.48 0.01 1 680 . 63 VAL CB C 35.3 0.2 1 681 . 63 VAL HB H 1.82 0.01 1 682 . 63 VAL HG1 H 0.41 0.01 2 683 . 63 VAL HG2 H 0.68 0.01 2 684 . 63 VAL CG1 C 19.6 0.2 1 685 . 63 VAL CG2 C 21.5 0.2 1 686 . 64 ASP N N 119.5 0.2 1 687 . 64 ASP H H 8.27 0.01 1 688 . 64 ASP CA C 55.1 0.2 1 689 . 64 ASP HA H 4.37 0.01 1 690 . 64 ASP CB C 41.1 0.2 1 691 . 64 ASP HB2 H 2.53 0.01 1 692 . 64 ASP HB3 H 2.53 0.01 1 693 . 65 ASN N N 115.3 0.2 1 694 . 65 ASN H H 7.58 0.01 1 695 . 65 ASN CA C 52.0 0.2 1 696 . 65 ASN HA H 4.68 0.01 1 697 . 65 ASN CB C 39.8 0.2 1 698 . 65 ASN HB2 H 2.55 0.01 2 699 . 65 ASN HB3 H 2.56 0.01 2 700 . 65 ASN ND2 N 113.1 0.2 1 701 . 65 ASN HD21 H 7.57 0.01 2 702 . 65 ASN HD22 H 6.80 0.01 2 703 . 66 VAL N N 123.3 0.2 1 704 . 66 VAL H H 8.22 0.01 1 705 . 66 VAL CA C 59.6 0.2 1 706 . 66 VAL HA H 3.97 0.01 1 707 . 66 VAL CB C 32.8 0.2 1 708 . 66 VAL HB H 1.81 0.01 1 709 . 66 VAL HG1 H 0.52 0.01 2 710 . 66 VAL HG2 H 0.72 0.01 2 711 . 66 VAL CG1 C 21.7 0.2 1 712 . 66 VAL CG2 C 20.6 0.2 1 713 . 67 PRO CD C 51.3 0.2 1 714 . 67 PRO CA C 63.5 0.2 1 715 . 67 PRO HA H 4.36 0.01 1 716 . 67 PRO CB C 32.2 0.2 1 717 . 67 PRO HB2 H 1.78 0.01 2 718 . 67 PRO HB3 H 2.49 0.01 2 719 . 67 PRO CG C 27.4 0.2 1 720 . 67 PRO HG2 H 2.16 0.01 2 721 . 67 PRO HG3 H 2.12 0.01 2 722 . 67 PRO HD2 H 4.01 0.01 2 723 . 67 PRO HD3 H 3.38 0.01 2 724 . 68 ARG N N 126.9 0.2 1 725 . 68 ARG H H 8.86 0.01 1 726 . 68 ARG CA C 59.1 0.2 1 727 . 68 ARG HA H 4.05 0.01 1 728 . 68 ARG CB C 29.7 0.2 1 729 . 68 ARG HB2 H 1.89 0.01 1 730 . 68 ARG HB3 H 1.89 0.01 1 731 . 68 ARG CG C 27.3 0.2 1 732 . 68 ARG HG2 H 1.62 0.01 2 733 . 68 ARG HG3 H 1.81 0.01 2 734 . 68 ARG CD C 43.4 0.2 1 735 . 68 ARG HD2 H 3.21 0.01 1 736 . 68 ARG HD3 H 3.21 0.01 1 737 . 69 HIS N N 114.5 0.2 1 738 . 69 HIS H H 8.67 0.01 1 739 . 69 HIS CA C 59.5 0.2 1 740 . 69 HIS HA H 4.23 0.01 1 741 . 69 HIS CB C 28.2 0.2 1 742 . 69 HIS HB2 H 3.16 0.01 2 743 . 69 HIS HB3 H 3.28 0.01 2 744 . 69 HIS CD2 C 120.1 0.2 1 745 . 69 HIS CE1 C 136.1 0.2 1 746 . 69 HIS HD2 H 7.12 0.01 1 747 . 69 HIS HE1 H 8.12 0.01 1 748 . 70 LEU N N 119.3 0.2 1 749 . 70 LEU H H 6.70 0.01 1 750 . 70 LEU CA C 57.0 0.2 1 751 . 70 LEU HA H 4.16 0.01 1 752 . 70 LEU CB C 42.1 0.2 1 753 . 70 LEU HB2 H 1.35 0.01 2 754 . 70 LEU HB3 H 1.73 0.01 2 755 . 70 LEU CG C 27.4 0.2 1 756 . 70 LEU HG H 1.45 0.01 1 757 . 70 LEU HD1 H 0.92 0.01 2 758 . 70 LEU HD2 H 1.06 0.01 2 759 . 70 LEU CD1 C 25.2 0.2 1 760 . 70 LEU CD2 C 23.4 0.2 1 761 . 71 SER N N 113.2 0.2 1 762 . 71 SER H H 8.14 0.01 1 763 . 71 SER CA C 62.0 0.2 1 764 . 71 SER HA H 3.95 0.01 1 765 . 71 SER CB C 62.0 0.2 1 766 . 71 SER HB2 H 3.83 0.01 2 767 . 71 SER HB3 H 4.05 0.01 2 768 . 72 LEU N N 123.9 0.2 1 769 . 72 LEU H H 8.79 0.01 1 770 . 72 LEU CA C 58.2 0.2 1 771 . 72 LEU HA H 4.11 0.01 1 772 . 72 LEU CB C 41.7 0.2 1 773 . 72 LEU HB2 H 1.61 0.01 1 774 . 72 LEU HB3 H 1.61 0.01 1 775 . 72 LEU CG C 26.2 0.2 1 776 . 72 LEU HG H 1.45 0.01 1 777 . 72 LEU HD1 H 0.48 0.01 2 778 . 72 LEU HD2 H 0.60 0.01 2 779 . 72 LEU CD1 C 23.1 0.2 1 780 . 72 LEU CD2 C 24.5 0.2 1 781 . 73 ALA N N 120.3 0.2 1 782 . 73 ALA H H 7.67 0.01 1 783 . 73 ALA CA C 54.9 0.2 1 784 . 73 ALA HA H 4.05 0.01 1 785 . 73 ALA HB H 1.49 0.01 1 786 . 73 ALA CB C 18.1 0.2 1 787 . 74 LEU N N 116.3 0.2 1 788 . 74 LEU H H 8.33 0.01 1 789 . 74 LEU CA C 57.4 0.2 1 790 . 74 LEU HA H 3.85 0.01 1 791 . 74 LEU CB C 42.5 0.2 1 792 . 74 LEU HB2 H 1.76 0.01 2 793 . 74 LEU HB3 H 2.27 0.01 2 794 . 74 LEU CG C 27.4 0.2 1 795 . 74 LEU HG H 1.96 0.01 1 796 . 74 LEU HD1 H 1.08 0.01 2 797 . 74 LEU HD2 H 1.10 0.01 2 798 . 74 LEU CD1 C 24.2 0.2 1 799 . 74 LEU CD2 C 25.9 0.2 1 800 . 75 PHE N N 121.5 0.2 1 801 . 75 PHE H H 8.55 0.01 1 802 . 75 PHE CA C 62.5 0.2 1 803 . 75 PHE HA H 3.29 0.01 1 804 . 75 PHE CB C 39.9 0.2 1 805 . 75 PHE HB2 H 3.04 0.01 2 806 . 75 PHE HB3 H 3.18 0.01 2 807 . 75 PHE HD1 H 6.51 0.01 1 808 . 75 PHE HD2 H 6.51 0.01 1 809 . 75 PHE HE1 H 7.10 0.01 1 810 . 75 PHE HE2 H 7.10 0.01 1 811 . 75 PHE CD1 C 131.6 0.2 1 812 . 75 PHE CE1 C 130.1 0.2 1 813 . 76 GLN N N 113.2 0.2 1 814 . 76 GLN H H 8.43 0.01 1 815 . 76 GLN CA C 57.2 0.2 1 816 . 76 GLN HA H 3.97 0.01 1 817 . 76 GLN CB C 28.2 0.2 1 818 . 76 GLN HB2 H 1.96 0.01 2 819 . 76 GLN HB3 H 2.06 0.01 2 820 . 76 GLN CG C 34.6 0.2 1 821 . 76 GLN HG2 H 2.37 0.01 2 822 . 76 GLN HG3 H 2.64 0.01 2 823 . 76 GLN NE2 N 110.4 0.2 1 824 . 76 GLN HE21 H 7.43 0.01 2 825 . 76 GLN HE22 H 6.74 0.01 2 826 . 77 SER N N 115.4 0.2 1 827 . 77 SER H H 7.52 0.01 1 828 . 77 SER CA C 60.4 0.2 1 829 . 77 SER HA H 4.08 0.01 1 830 . 77 SER CB C 62.5 0.2 1 831 . 77 SER HB2 H 3.52 0.01 2 832 . 77 SER HB3 H 3.60 0.01 2 833 . 78 PHE N N 119.4 0.2 1 834 . 78 PHE H H 6.87 0.01 1 835 . 78 PHE CA C 57.9 0.2 1 836 . 78 PHE HA H 4.34 0.01 1 837 . 78 PHE CB C 39.3 0.2 1 838 . 78 PHE HB2 H 2.46 0.01 2 839 . 78 PHE HB3 H 3.12 0.01 2 840 . 78 PHE HD1 H 7.03 0.01 1 841 . 78 PHE HD2 H 7.03 0.01 1 842 . 78 PHE HE1 H 6.78 0.01 1 843 . 78 PHE HE2 H 6.78 0.01 1 844 . 78 PHE CD1 C 132.1 0.2 1 845 . 78 PHE CE1 C 130.2 0.2 1 846 . 78 PHE CZ C 127.7 0.2 1 847 . 78 PHE HZ H 6.59 0.01 1 848 . 79 GLU N N 121.1 0.2 1 849 . 79 GLU H H 8.09 0.01 1 850 . 79 GLU CA C 57.1 0.2 1 851 . 79 GLU HA H 4.10 0.01 1 852 . 79 GLU CB C 29.7 0.2 1 853 . 79 GLU HB2 H 1.87 0.01 1 854 . 79 GLU HB3 H 1.87 0.01 1 855 . 79 GLU CG C 35.9 0.2 1 856 . 79 GLU HG2 H 2.06 0.01 2 857 . 79 GLU HG3 H 2.17 0.01 2 858 . 80 THR N N 115.4 0.2 1 859 . 80 THR H H 8.20 0.01 1 860 . 80 THR CA C 62.0 0.2 1 861 . 80 THR HA H 4.31 0.01 1 862 . 80 THR CB C 69.6 0.2 1 863 . 80 THR HB H 4.14 0.01 1 864 . 80 THR HG2 H 1.08 0.01 1 865 . 80 THR CG2 C 21.5 0.2 1 866 . 81 GLY N N 110.5 0.2 1 867 . 81 GLY H H 8.40 0.01 1 868 . 81 GLY CA C 45.2 0.2 1 869 . 81 GLY HA2 H 3.96 0.01 2 870 . 81 GLY HA3 H 3.76 0.01 2 871 . 82 HIS N N 118.1 0.2 1 872 . 82 HIS H H 8.29 0.01 1 873 . 82 HIS CA C 55.1 0.2 1 874 . 82 HIS HA H 4.76 0.01 1 875 . 82 HIS CB C 30.0 0.2 1 876 . 82 HIS HB2 H 3.06 0.01 2 877 . 82 HIS HB3 H 3.15 0.01 2 878 . 82 HIS CD2 C 120.2 0.2 1 879 . 82 HIS HD2 H 7.18 0.01 1 880 . 83 CYS N N 120.2 0.2 1 881 . 83 CYS H H 8.52 0.01 1 882 . 83 CYS CA C 58.3 0.2 1 883 . 83 CYS HA H 4.46 0.01 1 884 . 83 CYS CB C 28.1 0.2 1 885 . 83 CYS HB2 H 2.84 0.01 2 886 . 83 CYS HB3 H 2.87 0.01 2 887 . 84 LEU N N 124.2 0.2 1 888 . 84 LEU H H 8.53 0.01 1 889 . 84 LEU CA C 55.5 0.2 1 890 . 84 LEU HA H 4.29 0.01 1 891 . 84 LEU CB C 42.1 0.2 1 892 . 84 LEU HB2 H 1.54 0.01 2 893 . 84 LEU HB3 H 1.61 0.01 2 894 . 84 LEU CG C 26.8 0.2 1 895 . 84 LEU HG H 1.57 0.01 1 896 . 84 LEU HD1 H 0.78 0.01 2 897 . 84 LEU HD2 H 0.83 0.01 2 898 . 84 LEU CD1 C 23.4 0.2 1 899 . 84 LEU CD2 C 24.8 0.2 1 900 . 85 ASN N N 118.4 0.2 1 901 . 85 ASN H H 8.39 0.01 1 902 . 85 ASN CA C 53.1 0.2 1 903 . 85 ASN HA H 4.66 0.01 1 904 . 85 ASN CB C 38.8 0.2 1 905 . 85 ASN HB2 H 2.83 0.01 1 906 . 85 ASN HB3 H 2.83 0.01 1 907 . 85 ASN ND2 N 113.1 0.2 1 908 . 85 ASN HD21 H 7.63 0.01 2 909 . 85 ASN HD22 H 6.91 0.01 2 910 . 86 GLU N N 119.9 0.2 1 911 . 86 GLU H H 8.38 0.01 1 912 . 86 GLU CA C 56.8 0.2 1 913 . 86 GLU HA H 4.26 0.01 1 914 . 86 GLU CB C 29.8 0.2 1 915 . 86 GLU HB2 H 1.94 0.01 2 916 . 86 GLU HB3 H 2.06 0.01 2 917 . 86 GLU CG C 36.1 0.2 1 918 . 86 GLU HG2 H 2.21 0.01 1 919 . 86 GLU HG3 H 2.21 0.01 1 920 . 87 THR N N 113.5 0.2 1 921 . 87 THR H H 8.12 0.01 1 922 . 87 THR CA C 62.2 0.2 1 923 . 87 THR HA H 4.27 0.01 1 924 . 87 THR CB C 69.3 0.2 1 925 . 87 THR HB H 4.20 0.01 1 926 . 87 THR HG2 H 1.15 0.01 1 927 . 87 THR CG2 C 21.6 0.2 1 928 . 88 ASN N N 119.8 0.2 1 929 . 88 ASN H H 8.42 0.01 1 930 . 88 ASN CA C 53.2 0.2 1 931 . 88 ASN HA H 4.67 0.01 1 932 . 88 ASN CB C 38.4 0.2 1 933 . 88 ASN HB2 H 2.75 0.01 2 934 . 88 ASN HB3 H 2.86 0.01 2 935 . 88 ASN ND2 N 112.7 0.2 1 936 . 88 ASN HD21 H 7.63 0.01 2 937 . 88 ASN HD22 H 6.91 0.01 2 938 . 89 VAL N N 119.8 0.2 1 939 . 89 VAL H H 8.08 0.01 1 940 . 89 VAL CA C 62.6 0.2 1 941 . 89 VAL HA H 4.13 0.01 1 942 . 89 VAL CB C 32.3 0.2 1 943 . 89 VAL HB H 2.04 0.01 1 944 . 89 VAL HG1 H 0.84 0.01 1 945 . 89 VAL HG2 H 0.84 0.01 1 946 . 89 VAL CG1 C 20.3 0.2 1 947 . 89 VAL CG2 C 21.0 0.2 1 948 . 90 THR N N 116.8 0.2 1 949 . 90 THR H H 8.16 0.01 1 950 . 90 THR CA C 62.1 0.2 1 951 . 90 THR HA H 4.32 0.01 1 952 . 90 THR CB C 69.3 0.2 1 953 . 90 THR HB H 4.15 0.01 1 954 . 90 THR HG2 H 1.15 0.01 1 955 . 90 THR CG2 C 21.6 0.2 1 956 . 91 LYS N N 122.5 0.2 1 957 . 91 LYS H H 8.15 0.01 1 958 . 91 LYS CA C 55.7 0.2 1 959 . 91 LYS HA H 4.47 0.01 1 960 . 91 LYS CB C 34.1 0.2 1 961 . 91 LYS HB2 H 1.73 0.01 2 962 . 91 LYS HB3 H 1.85 0.01 2 963 . 91 LYS CG C 24.5 0.2 1 964 . 91 LYS HG2 H 1.37 0.01 2 965 . 91 LYS HG3 H 1.44 0.01 2 966 . 91 LYS CD C 29.0 0.2 1 967 . 91 LYS HD2 H 1.65 0.01 1 968 . 91 LYS HD3 H 1.65 0.01 1 969 . 91 LYS CE C 42.1 0.2 1 970 . 91 LYS HE2 H 2.95 0.01 1 971 . 91 LYS HE3 H 2.95 0.01 1 972 . 92 ASP N N 121.1 0.2 1 973 . 92 ASP H H 8.47 0.01 1 974 . 92 ASP CA C 54.8 0.2 1 975 . 92 ASP HA H 4.77 0.01 1 976 . 92 ASP CB C 40.9 0.2 1 977 . 92 ASP HB2 H 2.77 0.01 1 978 . 92 ASP HB3 H 2.77 0.01 1 979 . 93 VAL N N 111.8 0.2 1 980 . 93 VAL H H 7.95 0.01 1 981 . 93 VAL CA C 58.9 0.2 1 982 . 93 VAL HA H 5.19 0.01 1 983 . 93 VAL CB C 36.2 0.2 1 984 . 93 VAL HB H 1.88 0.01 1 985 . 93 VAL HG1 H 0.60 0.01 2 986 . 93 VAL HG2 H 0.80 0.01 2 987 . 93 VAL CG1 C 17.7 0.2 1 988 . 93 VAL CG2 C 21.5 0.2 1 989 . 94 VAL N N 115.5 0.2 1 990 . 94 VAL H H 8.87 0.01 1 991 . 94 VAL CA C 58.8 0.2 1 992 . 94 VAL HA H 4.35 0.01 1 993 . 94 VAL CB C 34.3 0.2 1 994 . 94 VAL HB H 1.59 0.01 1 995 . 94 VAL HG1 H 0.12 0.01 2 996 . 94 VAL HG2 H 0.22 0.01 2 997 . 94 VAL CG1 C 21.3 0.2 1 998 . 94 VAL CG2 C 19.3 0.2 1 999 . 95 CYS N N 122.9 0.2 1 1000 . 95 CYS H H 9.13 0.01 1 1001 . 95 CYS CA C 58.9 0.2 1 1002 . 95 CYS HA H 4.43 0.01 1 1003 . 95 CYS CB C 27.2 0.2 1 1004 . 95 CYS HB2 H 2.93 0.01 1 1005 . 95 CYS HB3 H 2.93 0.01 1 1006 . 96 LEU N N 129.0 0.2 1 1007 . 96 LEU H H 8.98 0.01 1 1008 . 96 LEU CA C 58.0 0.2 1 1009 . 96 LEU HA H 3.55 0.01 1 1010 . 96 LEU CB C 41.1 0.2 1 1011 . 96 LEU HB2 H 1.39 0.01 2 1012 . 96 LEU HB3 H 1.49 0.01 2 1013 . 96 LEU CG C 27.0 0.2 1 1014 . 96 LEU HG H 1.32 0.01 1 1015 . 96 LEU HD1 H 0.46 0.01 2 1016 . 96 LEU HD2 H 0.60 0.01 2 1017 . 96 LEU CD1 C 23.4 0.2 1 1018 . 96 LEU CD2 C 24.4 0.2 1 1019 . 97 ASN N N 116.7 0.2 1 1020 . 97 ASN H H 8.74 0.01 1 1021 . 97 ASN CA C 56.0 0.2 1 1022 . 97 ASN HA H 4.37 0.01 1 1023 . 97 ASN CB C 38.3 0.2 1 1024 . 97 ASN HB2 H 2.68 0.01 1 1025 . 97 ASN HB3 H 2.68 0.01 1 1026 . 97 ASN ND2 N 113.8 0.2 1 1027 . 97 ASN HD21 H 7.75 0.01 2 1028 . 97 ASN HD22 H 6.94 0.01 2 1029 . 98 ASP N N 119.8 0.2 1 1030 . 98 ASP H H 7.14 0.01 1 1031 . 98 ASP CA C 57.2 0.2 1 1032 . 98 ASP HA H 4.40 0.01 1 1033 . 98 ASP CB C 39.7 0.2 1 1034 . 98 ASP HB2 H 2.65 0.01 2 1035 . 98 ASP HB3 H 2.76 0.01 2 1036 . 99 VAL N N 120.8 0.2 1 1037 . 99 VAL H H 6.97 0.01 1 1038 . 99 VAL CA C 65.9 0.2 1 1039 . 99 VAL HA H 3.14 0.01 1 1040 . 99 VAL CB C 31.4 0.2 1 1041 . 99 VAL HB H 1.80 0.01 1 1042 . 99 VAL HG1 H 0.15 0.01 2 1043 . 99 VAL HG2 H 0.26 0.01 2 1044 . 99 VAL CG1 C 21.1 0.2 1 1045 . 99 VAL CG2 C 21.4 0.2 1 1046 . 100 SER N N 111.9 0.2 1 1047 . 100 SER H H 8.22 0.01 1 1048 . 100 SER CA C 61.3 0.2 1 1049 . 100 SER HA H 3.90 0.01 1 1050 . 100 SER CB C 62.6 0.2 1 1051 . 100 SER HB2 H 3.77 0.01 1 1052 . 100 SER HB3 H 3.77 0.01 1 1053 . 101 CYS N N 119.3 0.2 1 1054 . 101 CYS H H 8.20 0.01 1 1055 . 101 CYS CA C 63.1 0.2 1 1056 . 101 CYS HA H 4.05 0.01 1 1057 . 101 CYS CB C 26.8 0.2 1 1058 . 101 CYS HB2 H 3.05 0.01 2 1059 . 101 CYS HB3 H 2.91 0.01 2 1060 . 102 TYR N N 118.9 0.2 1 1061 . 102 TYR H H 7.80 0.01 1 1062 . 102 TYR CA C 61.7 0.2 1 1063 . 102 TYR HA H 4.14 0.01 1 1064 . 102 TYR CB C 39.3 0.2 1 1065 . 102 TYR HB2 H 2.93 0.01 2 1066 . 102 TYR HB3 H 3.24 0.01 2 1067 . 102 TYR HD1 H 6.28 0.01 1 1068 . 102 TYR HD2 H 6.28 0.01 1 1069 . 102 TYR HE1 H 6.34 0.01 1 1070 . 102 TYR HE2 H 6.34 0.01 1 1071 . 102 TYR CD1 C 132.4 0.2 1 1072 . 102 TYR CE1 C 117.4 0.2 1 1073 . 103 PHE N N 114.6 0.2 1 1074 . 103 PHE H H 8.13 0.01 1 1075 . 103 PHE CA C 63.0 0.2 1 1076 . 103 PHE HA H 4.19 0.01 1 1077 . 103 PHE CB C 37.8 0.2 1 1078 . 103 PHE HB2 H 2.75 0.01 2 1079 . 103 PHE HB3 H 3.42 0.01 2 1080 . 103 PHE HD1 H 7.67 0.01 1 1081 . 103 PHE HD2 H 7.67 0.01 1 1082 . 103 PHE HE1 H 7.50 0.01 1 1083 . 103 PHE HE2 H 7.50 0.01 1 1084 . 103 PHE CD1 C 132.9 0.2 1 1085 . 103 PHE CE1 C 130.4 0.2 1 1086 . 103 PHE CZ C 128.4 0.2 1 1087 . 103 PHE HZ H 7.38 0.01 1 1088 . 104 SER N N 115.8 0.2 1 1089 . 104 SER H H 8.67 0.01 1 1090 . 104 SER CA C 62.5 0.2 1 1091 . 104 SER HA H 4.12 0.01 1 1092 . 104 SER CB C 62.4 0.2 1 1093 . 104 SER HB2 H 4.00 0.01 2 1094 . 104 SER HB3 H 3.86 0.01 2 1095 . 105 LEU N N 121.9 0.2 1 1096 . 105 LEU H H 7.46 0.01 1 1097 . 105 LEU CA C 57.2 0.2 1 1098 . 105 LEU HA H 4.11 0.01 1 1099 . 105 LEU CB C 41.2 0.2 1 1100 . 105 LEU HB2 H 1.60 0.01 2 1101 . 105 LEU HB3 H 1.76 0.01 2 1102 . 105 LEU CG C 26.8 0.2 1 1103 . 105 LEU HG H 1.66 0.01 1 1104 . 105 LEU HD1 H 0.80 0.01 2 1105 . 105 LEU HD2 H 0.83 0.01 2 1106 . 105 LEU CD1 C 23.6 0.2 1 1107 . 105 LEU CD2 C 24.7 0.2 1 1108 . 106 LEU N N 119.0 0.2 1 1109 . 106 LEU H H 7.36 0.01 1 1110 . 106 LEU CA C 57.1 0.2 1 1111 . 106 LEU HA H 4.08 0.01 1 1112 . 106 LEU CB C 42.5 0.2 1 1113 . 106 LEU HB2 H 1.54 0.01 2 1114 . 106 LEU HB3 H 1.83 0.01 2 1115 . 106 LEU CG C 26.6 0.2 1 1116 . 106 LEU HG H 1.44 0.01 1 1117 . 106 LEU HD1 H 0.71 0.01 2 1118 . 106 LEU HD2 H 0.80 0.01 2 1119 . 106 LEU CD1 C 25.6 0.2 1 1120 . 106 LEU CD2 C 23.0 0.2 1 1121 . 107 GLU N N 119.0 0.2 1 1122 . 107 GLU H H 8.29 0.01 1 1123 . 107 GLU CA C 58.3 0.2 1 1124 . 107 GLU HA H 4.02 0.01 1 1125 . 107 GLU CB C 30.0 0.2 1 1126 . 107 GLU HB2 H 2.13 0.01 2 1127 . 107 GLU HB3 H 2.26 0.01 2 1128 . 107 GLU CG C 36.0 0.2 1 1129 . 107 GLU HG2 H 2.43 0.01 2 1130 . 107 GLU HG3 H 2.78 0.01 2 1131 . 108 GLY N N 105.8 0.2 1 1132 . 108 GLY H H 7.79 0.01 1 1133 . 108 GLY CA C 45.5 0.2 1 1134 . 108 GLY HA2 H 4.01 0.01 1 1135 . 108 GLY HA3 H 4.01 0.01 1 1136 . 109 GLY N N 108.0 0.2 1 1137 . 109 GLY H H 7.99 0.01 1 1138 . 109 GLY CA C 44.9 0.2 1 1139 . 109 GLY HA2 H 4.04 0.01 2 1140 . 109 GLY HA3 H 3.87 0.01 2 1141 . 110 ARG N N 121.2 0.2 1 1142 . 110 ARG H H 8.16 0.01 1 1143 . 110 ARG CA C 54.0 0.2 1 1144 . 110 ARG HA H 4.57 0.01 1 1145 . 110 ARG CB C 30.0 0.2 1 1146 . 110 ARG HB2 H 1.69 0.01 2 1147 . 110 ARG HB3 H 1.87 0.01 2 1148 . 110 ARG CG C 26.8 0.2 1 1149 . 110 ARG HG2 H 1.65 0.01 1 1150 . 110 ARG HG3 H 1.65 0.01 1 1151 . 110 ARG CD C 43.4 0.2 1 1152 . 110 ARG HD2 H 3.16 0.01 1 1153 . 110 ARG HD3 H 3.16 0.01 1 1154 . 110 ARG NE N 84.3 0.2 1 1155 . 110 ARG HE H 7.30 0.01 1 1156 . 111 PRO CD C 50.4 0.2 1 1157 . 111 PRO CA C 63.7 0.2 1 1158 . 111 PRO HA H 4.31 0.01 1 1159 . 111 PRO CB C 31.8 0.2 1 1160 . 111 PRO HB2 H 1.88 0.01 2 1161 . 111 PRO HB3 H 2.25 0.01 2 1162 . 111 PRO CG C 27.3 0.2 1 1163 . 111 PRO HG2 H 1.95 0.01 2 1164 . 111 PRO HG3 H 2.00 0.01 2 1165 . 111 PRO HD2 H 3.63 0.01 2 1166 . 111 PRO HD3 H 3.78 0.01 2 1167 . 112 GLU N N 119.4 0.2 1 1168 . 112 GLU H H 8.82 0.01 1 1169 . 112 GLU CA C 57.2 0.2 1 1170 . 112 GLU HA H 4.13 0.01 1 1171 . 112 GLU CB C 29.5 0.2 1 1172 . 112 GLU HB2 H 1.98 0.01 2 1173 . 112 GLU HB3 H 1.89 0.01 2 1174 . 112 GLU CG C 36.0 0.2 1 1175 . 112 GLU HG2 H 2.23 0.01 1 1176 . 112 GLU HG3 H 2.23 0.01 1 1177 . 113 ASP N N 120.7 0.2 1 1178 . 113 ASP H H 8.13 0.01 1 1179 . 113 ASP CA C 54.4 0.2 1 1180 . 113 ASP HA H 4.54 0.01 1 1181 . 113 ASP CB C 41.0 0.2 1 1182 . 113 ASP HB2 H 2.60 0.01 2 1183 . 113 ASP HB3 H 2.67 0.01 2 1184 . 114 LYS N N 120.8 0.2 1 1185 . 114 LYS H H 7.98 0.01 1 1186 . 114 LYS CA C 56.1 0.2 1 1187 . 114 LYS HA H 4.16 0.01 1 1188 . 114 LYS CB C 32.7 0.2 1 1189 . 114 LYS HB2 H 1.63 0.01 2 1190 . 114 LYS HB3 H 1.74 0.01 2 1191 . 114 LYS CG C 24.4 0.2 1 1192 . 114 LYS HG2 H 1.26 0.01 2 1193 . 114 LYS HG3 H 1.31 0.01 2 1194 . 114 LYS CD C 28.9 0.2 1 1195 . 114 LYS HD2 H 1.55 0.01 1 1196 . 114 LYS HD3 H 1.55 0.01 1 1197 . 114 LYS CE C 42.1 0.2 1 1198 . 114 LYS HE2 H 2.87 0.01 1 1199 . 114 LYS HE3 H 2.87 0.01 1 1200 . 115 LEU N N 123.0 0.2 1 1201 . 115 LEU H H 8.12 0.01 1 1202 . 115 LEU CA C 55.3 0.2 1 1203 . 115 LEU HA H 4.20 0.01 1 1204 . 115 LEU CB C 42.1 0.2 1 1205 . 115 LEU HB2 H 1.34 0.01 2 1206 . 115 LEU HB3 H 1.54 0.01 2 1207 . 115 LEU CG C 26.9 0.2 1 1208 . 115 LEU HG H 1.51 0.01 1 1209 . 115 LEU HD1 H 0.76 0.01 2 1210 . 115 LEU HD2 H 0.83 0.01 2 1211 . 115 LEU CD1 C 23.2 0.2 1 1212 . 115 LEU CD2 C 24.8 0.2 1 1213 . 116 GLU N N 120.7 0.2 1 1214 . 116 GLU H H 8.19 0.01 1 1215 . 116 GLU CA C 56.4 0.2 1 1216 . 116 GLU HA H 4.19 0.01 1 1217 . 116 GLU CB C 30.2 0.2 1 1218 . 116 GLU HB2 H 1.88 0.01 2 1219 . 116 GLU HB3 H 1.79 0.01 2 1220 . 116 GLU CG C 36.0 0.2 1 1221 . 116 GLU HG2 H 2.04 0.01 2 1222 . 116 GLU HG3 H 2.12 0.01 2 1223 . 117 TRP N N 121.5 0.2 1 1224 . 117 TRP H H 8.02 0.01 1 1225 . 117 TRP CA C 56.8 0.2 1 1226 . 117 TRP HA H 4.68 0.01 1 1227 . 117 TRP CB C 29.5 0.2 1 1228 . 117 TRP HB2 H 3.15 0.01 2 1229 . 117 TRP HB3 H 3.28 0.01 2 1230 . 117 TRP CD1 C 126.6 0.2 1 1231 . 117 TRP CE3 C 121.2 0.2 1 1232 . 117 TRP NE1 N 128.9 0.2 1 1233 . 117 TRP HD1 H 7.14 0.01 1 1234 . 117 TRP HE3 H 7.54 0.01 1 1235 . 117 TRP CZ3 C 121.0 0.2 1 1236 . 117 TRP CZ2 C 114.2 0.2 1 1237 . 117 TRP HE1 H 10.04 0.01 1 1238 . 117 TRP HZ3 H 7.02 0.01 1 1239 . 117 TRP CH2 C 124.2 0.2 1 1240 . 117 TRP HZ2 H 7.37 0.01 1 1241 . 117 TRP HH2 H 7.10 0.01 1 1242 . 118 SER N N 122.4 0.2 1 1243 . 118 SER H H 7.74 0.01 1 1244 . 118 SER CA C 59.8 0.2 1 1245 . 118 SER HA H 4.15 0.01 1 1246 . 118 SER CB C 64.7 0.2 1 1247 . 118 SER HB2 H 3.75 0.01 1 1248 . 118 SER HB3 H 3.75 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Conditions_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Diacylglycerol kinase alpha' _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 12 ASP HA 12 ASP HA 3.4 . . 2.5 2 3JHNHA 14 ALA HA 14 ALA HA 3.8 . . 2.0 3 3JHNHA 15 GLN HA 15 GLN HA 4.5 . . 2.0 4 3JHNHA 16 LEU HA 16 LEU HA 3.3 . . 2.5 5 3JHNHA 18 LYS HA 18 LYS HA 4.9 . . 2.0 6 3JHNHA 19 TYR HA 19 TYR HA 3.6 . . 2.0 7 3JHNHA 21 GLU HA 21 GLU HA 3.7 . . 2.0 8 3JHNHA 23 SER HA 23 SER HA 9.0 . . 2.0 9 3JHNHA 25 LYS HA 25 LYS HA 7.8 . . 2.0 10 3JHNHA 26 LYS HA 26 LYS HA 7.3 . . 2.0 11 3JHNHA 29 ASP HA 29 ASP HA 5.7 . . 2.0 12 3JHNHA 30 VAL HA 30 VAL HA 1.7 . . 4.0 13 3JHNHA 31 LEU HA 31 LEU HA 4.4 . . 2.0 14 3JHNHA 32 LYS HA 32 LYS HA 3.0 . . 2.5 15 3JHNHA 34 PHE HA 34 PHE HA 8.3 . . 2.0 16 3JHNHA 47 ALA HA 47 ALA HA 7.6 . . 2.0 17 3JHNHA 51 GLU HA 51 GLU HA 3.1 . . 2.5 18 3JHNHA 54 GLN HA 54 GLN HA 3.1 . . 2.5 19 3JHNHA 55 GLN HA 55 GLN HA 4.7 . . 2.0 20 3JHNHA 57 LEU HA 57 LEU HA 2.2 . . 3.0 21 3JHNHA 58 LYS HA 58 LYS HA 3.1 . . 2.5 22 3JHNHA 59 ILE HA 59 ILE HA 6.0 . . 2.0 23 3JHNHA 71 SER HA 71 SER HA 3.8 . . 2.0 24 3JHNHA 72 LEU HA 72 LEU HA 4.4 . . 2.0 25 3JHNHA 73 ALA HA 73 ALA HA 4.9 . . 2.0 26 3JHNHA 74 LEU HA 74 LEU HA 4.1 . . 2.0 27 3JHNHA 77 SER HA 77 SER HA 4.7 . . 2.0 28 3JHNHA 95 CYS HA 95 CYS HA 3.1 . . 2.5 29 3JHNHA 98 ASP HA 98 ASP HA 4.9 . . 2.0 30 3JHNHA 99 VAL HA 99 VAL HA 3.6 . . 2.0 31 3JHNHA 100 SER HA 100 SER HA 2.5 . . 3.0 32 3JHNHA 103 PHE HA 103 PHE HA 5.4 . . 3.0 33 3JHNHA 104 SER HA 104 SER HA 2.1 . . 3.0 34 3JHNHA 105 LEU HA 105 LEU HA 3.2 . . 2.5 35 3JHNHA 106 LEU HA 106 LEU HA 5.1 . . 2.0 36 3JHNHA 107 GLU HA 107 GLU HA 5.0 . . 2.0 stop_ save_