data_6687 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the N-terminal domain (M1-S98) of human centrin 2 ; _BMRB_accession_number 6687 _BMRB_flat_file_name bmr6687.str _Entry_type original _Submission_date 2005-06-13 _Accession_date 2005-06-13 _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 Yang A. . . 2 Miron S. . . 3 Duchambon P. . . 4 Assairi L. . . 5 Blouquit Y. . . 6 Craescu C. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 478 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-17 original author . stop_ _Original_release_date 2006-04-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The N-terminal domain of human centrin 2 has a closed structure, binds calcium with a very low affinity, and plays a role in the protein self-assembly ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16411764 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang A. . . 2 Miron S. . . 3 Duchambon P. . . 4 Assairi L. . . 5 Blouquit Y. . . 6 Craescu C. T. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 880 _Page_last 889 _Year 2006 _Details . loop_ _Keyword 'Ca2+ binding' 'EF-hand domains' 'human centrins' self-associations 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_N-HsCen2 _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of human centrin 2' _Abbreviation_common N-HsCen2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal domain of human centrin 2' $N-HsCen2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'plays a role in the centriole duplication' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N-HsCen2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human centrin 2' _Name_variant 'N terminal domain of human centrin 2' _Abbreviation_common N-HsCen2 _Molecular_mass 11111.8 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MASNFKKANMASSSQRKRMS PKPELTEEQKQEIREAFDLF DADGTGTIDVKELKVAMRAL GFEPKKEEIKKMISEIDKEG TGKMNFGDFLTVMTQKMS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 ASN 5 PHE 6 LYS 7 LYS 8 ALA 9 ASN 10 MET 11 ALA 12 SER 13 SER 14 SER 15 GLN 16 ARG 17 LYS 18 ARG 19 MET 20 SER 21 PRO 22 LYS 23 PRO 24 GLU 25 LEU 26 THR 27 GLU 28 GLU 29 GLN 30 LYS 31 GLN 32 GLU 33 ILE 34 ARG 35 GLU 36 ALA 37 PHE 38 ASP 39 LEU 40 PHE 41 ASP 42 ALA 43 ASP 44 GLY 45 THR 46 GLY 47 THR 48 ILE 49 ASP 50 VAL 51 LYS 52 GLU 53 LEU 54 LYS 55 VAL 56 ALA 57 MET 58 ARG 59 ALA 60 LEU 61 GLY 62 PHE 63 GLU 64 PRO 65 LYS 66 LYS 67 GLU 68 GLU 69 ILE 70 LYS 71 LYS 72 MET 73 ILE 74 SER 75 GLU 76 ILE 77 ASP 78 LYS 79 GLU 80 GLY 81 THR 82 GLY 83 LYS 84 MET 85 ASN 86 PHE 87 GLY 88 ASP 89 PHE 90 LEU 91 THR 92 VAL 93 MET 94 THR 95 GLN 96 LYS 97 MET 98 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 1ZMZ "Solution Structure Of The N-Terminal Domain (M1-S98) Of Human Centrin 2" 100.00 98 100.00 100.00 2.97e-62 REF XP_004871114 "PREDICTED: centrin-2 isoform X1 [Heterocephalus glaber]" 100.00 187 96.94 98.98 3.21e-59 REF XP_004871115 "PREDICTED: centrin-2 isoform X2 [Heterocephalus glaber]" 90.82 178 97.75 98.88 2.89e-53 REF XP_004871116 "PREDICTED: centrin-2 isoform X3 [Heterocephalus glaber]" 90.82 178 97.75 98.88 2.89e-53 REF XP_004871117 "PREDICTED: centrin-2 isoform X4 [Heterocephalus glaber]" 90.82 178 97.75 98.88 2.89e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-HsCen2 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 $N-HsCen2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $N-HsCen2 . mM 0.7 1.5 . 'Tris buffer' 20 mM . . . NaCl 100 mM . . . H2O 93 % . . . D2O 7 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-HsCen2 1 mM [U-15N] 'Tris buffer' 20 mM . NaCl 100 mM . H2O 93 % . D2O 7 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-HsCen2 1 mM . 'Tris buffer' 20 mM . NaCl 100 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version 2.98 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_3D_15N_NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _Sample_label . save_ save_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label . save_ save_2D_15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC' _Sample_label . save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label . save_ save_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 0.2 pH pressure 1 . atm temperature 308 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'N-terminal domain of human centrin 2' _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 . 5 PHE HA H 4.62 0.01 1 2 . 5 PHE HB2 H 3.18 0.01 2 3 . 5 PHE HB3 H 3.06 0.01 2 4 . 5 PHE HD1 H 7.28 0.01 1 5 . 5 PHE HD2 H 7.28 0.01 1 6 . 5 PHE HE1 H 7.37 0.01 1 7 . 5 PHE HE2 H 7.37 0.01 1 8 . 18 ARG H H 8.15 0.01 1 9 . 18 ARG HA H 3.81 0.01 1 10 . 18 ARG HB2 H 1.85 0.01 2 11 . 18 ARG HB3 H 1.73 0.01 2 12 . 18 ARG HG2 H 1.48 0.01 1 13 . 18 ARG HG3 H 1.48 0.01 1 14 . 18 ARG N N 122.6 0.1 1 15 . 19 MET H H 7.91 0.01 1 16 . 19 MET HA H 4.32 0.01 1 17 . 19 MET HB2 H 2.12 0.01 1 18 . 19 MET HB3 H 2.12 0.01 1 19 . 19 MET HG2 H 2.47 0.01 2 20 . 19 MET HG3 H 2.39 0.01 2 21 . 19 MET N N 116.5 0.1 1 22 . 20 SER H H 8.41 0.01 1 23 . 20 SER HA H 4.79 0.01 1 24 . 20 SER HB2 H 3.88 0.01 1 25 . 20 SER HB3 H 3.88 0.01 1 26 . 20 SER N N 123.5 0.1 1 27 . 21 PRO HA H 4.50 0.01 1 28 . 21 PRO HB2 H 2.31 0.01 2 29 . 21 PRO HB3 H 1.94 0.01 2 30 . 21 PRO HG2 H 2.04 0.01 1 31 . 21 PRO HG3 H 2.04 0.01 1 32 . 21 PRO HD2 H 3.82 0.01 2 33 . 21 PRO HD3 H 3.76 0.01 2 34 . 22 LYS H H 8.77 0.01 1 35 . 22 LYS HA H 4.62 0.01 1 36 . 22 LYS HB2 H 1.78 0.01 1 37 . 22 LYS HB3 H 1.78 0.01 1 38 . 22 LYS HG2 H 1.65 0.01 1 39 . 22 LYS HG3 H 1.65 0.01 1 40 . 22 LYS HD2 H 1.79 0.01 1 41 . 22 LYS HD3 H 1.79 0.01 1 42 . 22 LYS HE2 H 3.13 0.01 1 43 . 22 LYS HE3 H 3.13 0.01 1 44 . 22 LYS N N 122.1 0.1 1 45 . 23 PRO HA H 4.44 0.01 1 46 . 23 PRO HB2 H 2.28 0.01 2 47 . 23 PRO HB3 H 1.90 0.01 2 48 . 23 PRO HG2 H 2.02 0.01 1 49 . 23 PRO HG3 H 2.02 0.01 1 50 . 23 PRO HD2 H 3.80 0.01 2 51 . 23 PRO HD3 H 3.66 0.01 2 52 . 24 GLU H H 8.22 0.01 1 53 . 24 GLU HA H 4.40 0.01 1 54 . 24 GLU HB2 H 2.04 0.01 1 55 . 24 GLU HB3 H 2.04 0.01 1 56 . 24 GLU HG2 H 2.29 0.01 1 57 . 24 GLU HG3 H 2.29 0.01 1 58 . 24 GLU N N 121.4 0.1 1 59 . 25 LEU H H 8.35 0.01 1 60 . 25 LEU HA H 4.59 0.01 1 61 . 25 LEU HB2 H 1.60 0.01 1 62 . 25 LEU HB3 H 1.60 0.01 1 63 . 25 LEU HG H 1.73 0.01 1 64 . 25 LEU HD1 H 0.81 0.01 1 65 . 25 LEU HD2 H 0.81 0.01 1 66 . 25 LEU N N 123.6 0.1 1 67 . 26 THR H H 8.75 0.01 1 68 . 26 THR HA H 4.49 0.01 1 69 . 26 THR HB H 4.84 0.01 1 70 . 26 THR HG2 H 1.40 0.01 1 71 . 26 THR N N 113.9 0.1 1 72 . 27 GLU H H 9.02 0.01 1 73 . 27 GLU HA H 4.03 0.01 1 74 . 27 GLU HB2 H 2.10 0.01 1 75 . 27 GLU HB3 H 2.10 0.01 1 76 . 27 GLU HG2 H 2.43 0.01 1 77 . 27 GLU HG3 H 2.43 0.01 1 78 . 27 GLU N N 121.7 0.1 1 79 . 28 GLU H H 8.78 0.01 1 80 . 28 GLU HA H 4.09 0.01 1 81 . 28 GLU HB2 H 2.11 0.01 1 82 . 28 GLU HB3 H 2.11 0.01 1 83 . 28 GLU HG2 H 2.33 0.01 1 84 . 28 GLU HG3 H 2.33 0.01 1 85 . 28 GLU N N 119.9 0.1 1 86 . 29 GLN H H 7.85 0.01 1 87 . 29 GLN HA H 4.20 0.01 1 88 . 29 GLN HB2 H 2.46 0.01 1 89 . 29 GLN HB3 H 2.46 0.01 1 90 . 29 GLN HG2 H 2.55 0.01 1 91 . 29 GLN HG3 H 2.55 0.01 1 92 . 29 GLN HE21 H 7.62 0.01 2 93 . 29 GLN HE22 H 6.84 0.01 2 94 . 29 GLN NE2 N 113.2 0.1 1 95 . 29 GLN N N 120.6 0.1 1 96 . 30 LYS H H 8.40 0.01 1 97 . 30 LYS HA H 3.87 0.01 1 98 . 30 LYS HB2 H 1.98 0.01 1 99 . 30 LYS HB3 H 1.98 0.01 1 100 . 30 LYS HG2 H 1.35 0.01 1 101 . 30 LYS HG3 H 1.35 0.01 1 102 . 30 LYS HD2 H 1.70 0.01 1 103 . 30 LYS HD3 H 1.70 0.01 1 104 . 30 LYS N N 119.5 0.1 1 105 . 31 GLN H H 8.15 0.01 1 106 . 31 GLN HA H 4.12 0.01 1 107 . 31 GLN HB2 H 2.21 0.01 1 108 . 31 GLN HB3 H 2.21 0.01 1 109 . 31 GLN HG2 H 2.49 0.01 1 110 . 31 GLN HG3 H 2.49 0.01 1 111 . 31 GLN HE21 H 7.81 0.01 2 112 . 31 GLN HE22 H 6.80 0.01 2 113 . 31 GLN NE2 N 112.8 0.1 1 114 . 31 GLN N N 120.2 0.1 1 115 . 32 GLU H H 7.91 0.01 1 116 . 32 GLU HA H 3.88 0.01 1 117 . 32 GLU HB2 H 2.07 0.01 1 118 . 32 GLU HB3 H 2.07 0.01 1 119 . 32 GLU HG2 H 2.36 0.01 1 120 . 32 GLU HG3 H 2.36 0.01 1 121 . 32 GLU N N 122.4 0.1 1 122 . 33 ILE H H 8.09 0.01 1 123 . 33 ILE HA H 4.01 0.01 1 124 . 33 ILE HB H 2.12 0.01 1 125 . 33 ILE HG2 H 1.07 0.01 1 126 . 33 ILE HG12 H 2.00 0.01 2 127 . 33 ILE HG13 H 0.94 0.01 2 128 . 33 ILE HD1 H 0.76 0.01 1 129 . 33 ILE N N 120.8 0.1 1 130 . 34 ARG H H 8.29 0.01 1 131 . 34 ARG HA H 4.14 0.01 1 132 . 34 ARG HB2 H 2.09 0.01 1 133 . 34 ARG HB3 H 2.09 0.01 1 134 . 34 ARG HG2 H 1.71 0.01 1 135 . 34 ARG HG3 H 1.71 0.01 1 136 . 34 ARG HD2 H 3.24 0.01 1 137 . 34 ARG HD3 H 3.24 0.01 1 138 . 34 ARG N N 122.0 0.1 1 139 . 35 GLU H H 8.40 0.01 1 140 . 35 GLU HA H 4.11 0.01 1 141 . 35 GLU HB2 H 2.21 0.01 1 142 . 35 GLU HB3 H 2.21 0.01 1 143 . 35 GLU HG2 H 2.60 0.01 1 144 . 35 GLU HG3 H 2.60 0.01 1 145 . 35 GLU N N 119.1 0.1 1 146 . 36 ALA H H 7.81 0.01 1 147 . 36 ALA HA H 4.27 0.01 1 148 . 36 ALA HB H 1.78 0.01 1 149 . 36 ALA N N 121.6 0.1 1 150 . 37 PHE H H 8.10 0.01 1 151 . 37 PHE HA H 3.69 0.01 1 152 . 37 PHE HB2 H 3.43 0.01 2 153 . 37 PHE HB3 H 3.14 0.01 2 154 . 37 PHE HD1 H 6.78 0.01 1 155 . 37 PHE HD2 H 6.78 0.01 1 156 . 37 PHE HE1 H 7.01 0.01 1 157 . 37 PHE HE2 H 7.01 0.01 1 158 . 37 PHE HZ H 7.24 0.01 1 159 . 37 PHE N N 118.2 0.1 1 160 . 38 ASP H H 8.73 0.01 1 161 . 38 ASP HA H 4.35 0.01 1 162 . 38 ASP HB2 H 2.76 0.01 2 163 . 38 ASP HB3 H 2.68 0.01 2 164 . 38 ASP N N 117.5 0.1 1 165 . 39 LEU H H 7.43 0.01 1 166 . 39 LEU HA H 3.85 0.01 1 167 . 39 LEU HB2 H 1.10 0.01 2 168 . 39 LEU HB3 H 1.01 0.01 2 169 . 39 LEU HG H 1.52 0.01 1 170 . 39 LEU HD1 H 0.82 0.01 2 171 . 39 LEU HD2 H 0.71 0.01 2 172 . 39 LEU N N 120.7 0.1 1 173 . 40 PHE H H 7.38 0.01 1 174 . 40 PHE HA H 4.38 0.01 1 175 . 40 PHE HB2 H 3.24 0.01 2 176 . 40 PHE HB3 H 2.56 0.01 2 177 . 40 PHE HD1 H 7.38 0.01 1 178 . 40 PHE HD2 H 7.38 0.01 1 179 . 40 PHE HE1 H 7.24 0.01 1 180 . 40 PHE HE2 H 7.24 0.01 1 181 . 40 PHE HZ H 7.05 0.01 1 182 . 40 PHE N N 115.0 0.1 1 183 . 41 ASP H H 7.51 0.01 1 184 . 41 ASP HA H 4.92 0.01 1 185 . 41 ASP HB2 H 2.77 0.01 2 186 . 41 ASP HB3 H 2.14 0.01 2 187 . 41 ASP N N 123.0 0.1 1 188 . 42 ALA H H 7.99 0.01 1 189 . 42 ALA HA H 4.09 0.01 1 190 . 42 ALA HB H 1.43 0.01 1 191 . 42 ALA N N 127.1 0.1 1 192 . 43 ASP H H 8.50 0.01 1 193 . 43 ASP HA H 4.79 0.01 1 194 . 43 ASP HB2 H 2.80 0.01 1 195 . 43 ASP HB3 H 2.80 0.01 1 196 . 43 ASP N N 115.1 0.1 1 197 . 44 GLY H H 7.99 0.01 1 198 . 44 GLY HA2 H 4.66 0.01 1 199 . 44 GLY HA3 H 3.92 0.01 1 200 . 44 GLY N N 111.5 0.1 1 201 . 45 THR H H 9.22 0.01 1 202 . 45 THR HA H 4.35 0.01 1 203 . 45 THR HB H 4.43 0.01 1 204 . 45 THR HG2 H 1.22 0.01 1 205 . 45 THR N N 113.3 0.1 1 206 . 46 GLY H H 10.63 0.01 1 207 . 46 GLY HA2 H 4.39 0.01 1 208 . 46 GLY HA3 H 3.88 0.01 1 209 . 46 GLY N N 115.9 0.1 1 210 . 47 THR H H 7.74 0.01 1 211 . 47 THR HA H 5.43 0.01 1 212 . 47 THR HB H 3.95 0.01 1 213 . 47 THR HG2 H 1.13 0.01 1 214 . 47 THR N N 111.6 0.1 1 215 . 48 ILE H H 8.51 0.01 1 216 . 48 ILE HA H 4.66 0.01 1 217 . 48 ILE HB H 1.65 0.01 1 218 . 48 ILE HG2 H 0.08 0.01 1 219 . 48 ILE HG12 H 1.06 0.01 2 220 . 48 ILE HG13 H 0.71 0.01 2 221 . 48 ILE HD1 H 0.21 0.01 1 222 . 48 ILE N N 114.2 0.1 1 223 . 49 ASP H H 8.57 0.01 1 224 . 49 ASP HA H 4.95 0.01 1 225 . 49 ASP HB2 H 2.81 0.01 2 226 . 49 ASP HB3 H 2.61 0.01 2 227 . 49 ASP N N 123.8 0.1 1 228 . 50 VAL H H 8.45 0.01 1 229 . 50 VAL HA H 3.80 0.01 1 230 . 50 VAL HB H 2.10 0.01 1 231 . 50 VAL HG1 H 1.03 0.01 2 232 . 50 VAL HG2 H 0.92 0.01 2 233 . 50 VAL N N 123.3 0.1 1 234 . 51 LYS H H 8.97 0.01 1 235 . 51 LYS HA H 4.16 0.01 1 236 . 51 LYS HB2 H 1.84 0.01 1 237 . 51 LYS HB3 H 1.84 0.01 1 238 . 51 LYS HG2 H 1.46 0.01 1 239 . 51 LYS HG3 H 1.46 0.01 1 240 . 51 LYS HD2 H 1.73 0.01 1 241 . 51 LYS HD3 H 1.73 0.01 1 242 . 51 LYS N N 121.7 0.1 1 243 . 52 GLU H H 8.07 0.01 1 244 . 52 GLU HA H 4.53 0.01 1 245 . 52 GLU HB2 H 1.82 0.01 1 246 . 52 GLU HB3 H 1.82 0.01 1 247 . 52 GLU HG2 H 2.27 0.01 1 248 . 52 GLU HG3 H 2.27 0.01 1 249 . 52 GLU N N 118.4 0.1 1 250 . 53 LEU H H 7.73 0.01 1 251 . 53 LEU HA H 3.80 0.01 1 252 . 53 LEU HB2 H 1.90 0.01 1 253 . 53 LEU HB3 H 1.90 0.01 1 254 . 53 LEU HG H 1.61 0.01 1 255 . 53 LEU HD1 H 1.03 0.01 2 256 . 53 LEU HD2 H 0.96 0.01 2 257 . 53 LEU N N 122.3 0.1 1 258 . 54 LYS H H 8.39 0.01 1 259 . 54 LYS HA H 3.83 0.01 1 260 . 54 LYS HB2 H 1.86 0.01 1 261 . 54 LYS HB3 H 1.86 0.01 1 262 . 54 LYS HG2 H 1.38 0.01 1 263 . 54 LYS HG3 H 1.38 0.01 1 264 . 54 LYS HD2 H 1.73 0.01 1 265 . 54 LYS HD3 H 1.73 0.01 1 266 . 54 LYS N N 116.0 0.1 1 267 . 55 VAL H H 7.12 0.01 1 268 . 55 VAL HA H 3.76 0.01 1 269 . 55 VAL HB H 2.11 0.01 1 270 . 55 VAL HG1 H 0.98 0.01 1 271 . 55 VAL HG2 H 0.98 0.01 1 272 . 55 VAL N N 118.5 0.1 1 273 . 56 ALA H H 8.04 0.01 1 274 . 56 ALA HA H 4.06 0.01 1 275 . 56 ALA HB H 1.10 0.01 1 276 . 56 ALA N N 126.0 0.1 1 277 . 57 MET H H 8.37 0.01 1 278 . 57 MET HA H 4.15 0.01 1 279 . 57 MET HB2 H 2.15 0.01 1 280 . 57 MET HB3 H 2.15 0.01 1 281 . 57 MET HG2 H 2.51 0.01 1 282 . 57 MET HG3 H 2.51 0.01 1 283 . 57 MET HE H 2.92 0.01 1 284 . 57 MET N N 114.6 0.1 1 285 . 58 ARG H H 7.94 0.01 1 286 . 58 ARG HA H 4.49 0.01 1 287 . 58 ARG HB2 H 2.06 0.01 2 288 . 58 ARG HB3 H 1.92 0.01 2 289 . 58 ARG HG2 H 1.79 0.01 1 290 . 58 ARG HG3 H 1.79 0.01 1 291 . 58 ARG HD2 H 3.25 0.01 1 292 . 58 ARG HD3 H 3.25 0.01 1 293 . 58 ARG N N 121.6 0.1 1 294 . 59 ALA H H 8.24 0.01 1 295 . 59 ALA HA H 4.24 0.01 1 296 . 59 ALA HB H 1.75 0.01 1 297 . 59 ALA N N 124.7 0.1 1 298 . 60 LEU H H 7.38 0.01 1 299 . 60 LEU HA H 4.50 0.01 1 300 . 60 LEU HB2 H 2.05 0.01 1 301 . 60 LEU HB3 H 2.05 0.01 1 302 . 60 LEU HG H 1.91 0.01 1 303 . 60 LEU HD1 H 1.16 0.01 2 304 . 60 LEU HD2 H 1.06 0.01 2 305 . 60 LEU N N 117.2 0.1 1 306 . 61 GLY H H 7.95 0.01 1 307 . 61 GLY HA2 H 4.08 0.01 1 308 . 61 GLY HA3 H 3.71 0.01 1 309 . 61 GLY N N 106.8 0.1 1 310 . 62 PHE H H 7.99 0.01 1 311 . 62 PHE HA H 4.71 0.01 1 312 . 62 PHE HB2 H 3.02 0.01 2 313 . 62 PHE HB3 H 2.63 0.01 2 314 . 62 PHE HD1 H 7.18 0.01 1 315 . 62 PHE HD2 H 7.18 0.01 1 316 . 62 PHE HE1 H 7.28 0.01 1 317 . 62 PHE HE2 H 7.28 0.01 1 318 . 62 PHE HZ H 7.38 0.01 1 319 . 62 PHE N N 120.5 0.1 1 320 . 63 GLU H H 8.54 0.01 1 321 . 63 GLU HA H 4.77 0.01 1 322 . 63 GLU HB2 H 2.03 0.01 2 323 . 63 GLU HB3 H 1.89 0.01 2 324 . 63 GLU HG2 H 2.19 0.01 2 325 . 63 GLU HG3 H 2.16 0.01 2 326 . 63 GLU N N 122.2 0.1 1 327 . 64 PRO HA H 4.61 0.01 1 328 . 64 PRO HB2 H 2.16 0.01 1 329 . 64 PRO HB3 H 2.16 0.01 1 330 . 64 PRO HG2 H 1.98 0.01 1 331 . 64 PRO HG3 H 1.98 0.01 1 332 . 64 PRO HD2 H 3.73 0.01 2 333 . 64 PRO HD3 H 3.60 0.01 2 334 . 67 GLU H H 9.41 0.01 1 335 . 67 GLU HA H 4.10 0.01 1 336 . 67 GLU HB2 H 2.08 0.01 1 337 . 67 GLU HB3 H 2.08 0.01 1 338 . 67 GLU HG2 H 2.39 0.01 1 339 . 67 GLU HG3 H 2.39 0.01 1 340 . 67 GLU N N 118.9 0.1 1 341 . 68 GLU H H 9.41 0.01 1 342 . 68 GLU HA H 4.10 0.01 1 343 . 68 GLU HB2 H 2.08 0.01 1 344 . 68 GLU HB3 H 2.08 0.01 1 345 . 68 GLU HG2 H 2.39 0.01 1 346 . 68 GLU HG3 H 2.39 0.01 1 347 . 68 GLU N N 118.9 0.1 1 348 . 69 ILE H H 7.89 0.01 1 349 . 69 ILE HA H 3.83 0.01 1 350 . 69 ILE HB H 2.03 0.01 1 351 . 69 ILE HG2 H 0.98 0.01 1 352 . 69 ILE HG12 H 1.53 0.01 2 353 . 69 ILE HG13 H 1.28 0.01 2 354 . 69 ILE HD1 H 0.81 0.01 1 355 . 69 ILE N N 120.7 0.1 1 356 . 70 LYS H H 7.78 0.01 1 357 . 70 LYS HA H 3.94 0.01 1 358 . 70 LYS HB2 H 1.89 0.01 1 359 . 70 LYS HB3 H 1.89 0.01 1 360 . 70 LYS HG2 H 1.57 0.01 2 361 . 70 LYS HG3 H 1.44 0.01 2 362 . 70 LYS HD2 H 1.71 0.01 1 363 . 70 LYS HD3 H 1.71 0.01 1 364 . 70 LYS N N 119.7 0.1 1 365 . 71 LYS H H 7.50 0.01 1 366 . 71 LYS HA H 4.09 0.01 1 367 . 71 LYS HB2 H 1.96 0.01 1 368 . 71 LYS HB3 H 1.96 0.01 1 369 . 71 LYS HG2 H 1.53 0.01 1 370 . 71 LYS HG3 H 1.53 0.01 1 371 . 71 LYS N N 120.1 0.1 1 372 . 72 MET H H 8.21 0.01 1 373 . 72 MET HA H 4.15 0.01 1 374 . 72 MET HB2 H 2.23 0.01 1 375 . 72 MET HB3 H 2.23 0.01 1 376 . 72 MET HG2 H 2.52 0.01 1 377 . 72 MET HG3 H 2.52 0.01 1 378 . 72 MET HE H 2.80 0.01 1 379 . 72 MET N N 119.7 0.1 1 380 . 73 ILE H H 8.43 0.01 1 381 . 73 ILE HA H 3.58 0.01 1 382 . 73 ILE HB H 1.91 0.01 1 383 . 73 ILE HG2 H 0.96 0.01 1 384 . 73 ILE HG12 H 0.97 0.01 2 385 . 73 ILE HG13 H 1.28 0.01 2 386 . 73 ILE HD1 H 0.84 0.01 1 387 . 73 ILE N N 120.7 0.1 1 388 . 74 SER H H 7.73 0.01 1 389 . 74 SER HA H 4.26 0.01 1 390 . 74 SER HB2 H 4.02 0.01 1 391 . 74 SER HB3 H 4.02 0.01 1 392 . 74 SER N N 115.1 0.1 1 393 . 75 GLU H H 7.55 0.01 1 394 . 75 GLU HA H 4.23 0.01 1 395 . 75 GLU HB2 H 2.14 0.01 1 396 . 75 GLU HB3 H 2.14 0.01 1 397 . 75 GLU HG2 H 2.42 0.01 1 398 . 75 GLU HG3 H 2.42 0.01 1 399 . 75 GLU N N 119.7 0.1 1 400 . 76 ILE H H 7.92 0.01 1 401 . 76 ILE HA H 4.17 0.01 1 402 . 76 ILE HB H 1.86 0.01 1 403 . 76 ILE HG2 H 0.99 0.01 1 404 . 76 ILE HG12 H 1.67 0.01 2 405 . 76 ILE HG13 H 1.24 0.01 2 406 . 76 ILE HD1 H 0.85 0.01 1 407 . 76 ILE N N 117.3 0.1 1 408 . 77 ASP H H 8.45 0.01 1 409 . 77 ASP HA H 5.20 0.01 1 410 . 77 ASP HB2 H 2.92 0.01 2 411 . 77 ASP HB3 H 2.37 0.01 2 412 . 77 ASP N N 122.3 0.1 1 413 . 78 LYS H H 8.01 0.01 1 414 . 78 LYS HA H 4.13 0.01 1 415 . 78 LYS HB2 H 1.92 0.01 1 416 . 78 LYS HB3 H 1.92 0.01 1 417 . 78 LYS HG2 H 1.53 0.01 1 418 . 78 LYS HG3 H 1.53 0.01 1 419 . 78 LYS HD2 H 1.79 0.01 1 420 . 78 LYS HD3 H 1.79 0.01 1 421 . 78 LYS N N 123.0 0.1 1 422 . 79 GLU H H 8.71 0.01 1 423 . 79 GLU HA H 4.41 0.01 1 424 . 79 GLU HB2 H 2.05 0.01 1 425 . 79 GLU HB3 H 2.05 0.01 1 426 . 79 GLU HG2 H 2.35 0.01 2 427 . 79 GLU HG3 H 2.31 0.01 2 428 . 79 GLU N N 116.7 0.1 1 429 . 80 GLY H H 7.89 0.01 1 430 . 80 GLY HA2 H 3.95 0.01 2 431 . 80 GLY HA3 H 3.88 0.01 2 432 . 80 GLY N N 109.9 0.1 1 433 . 81 THR H H 9.24 0.01 1 434 . 81 THR HA H 4.26 0.01 1 435 . 81 THR HB H 4.27 0.01 1 436 . 81 THR HG2 H 1.30 0.01 1 437 . 81 THR N N 114.3 0.1 1 438 . 82 GLY H H 10.37 0.01 1 439 . 82 GLY HA2 H 4.23 0.01 2 440 . 82 GLY HA3 H 3.66 0.01 2 441 . 82 GLY N N 114.1 0.1 1 442 . 83 LYS H H 7.92 0.01 1 443 . 83 LYS HA H 5.21 0.01 1 444 . 83 LYS HB2 H 1.73 0.01 1 445 . 83 LYS HB3 H 1.73 0.01 1 446 . 83 LYS HG2 H 1.39 0.01 1 447 . 83 LYS HG3 H 1.39 0.01 1 448 . 83 LYS HD2 H 1.60 0.01 1 449 . 83 LYS HD3 H 1.60 0.01 1 450 . 83 LYS N N 121.0 0.1 1 451 . 84 MET H H 8.96 0.01 1 452 . 84 MET HA H 4.95 0.01 1 453 . 84 MET HB2 H 2.11 0.01 2 454 . 84 MET HB3 H 1.98 0.01 2 455 . 84 MET HG2 H 2.58 0.01 1 456 . 84 MET HG3 H 2.58 0.01 1 457 . 84 MET HE H 2.50 0.01 1 458 . 84 MET N N 118.4 0.1 1 459 . 85 ASN H H 9.26 0.01 1 460 . 85 ASN HA H 5.57 0.01 1 461 . 85 ASN HB2 H 3.33 0.01 2 462 . 85 ASN HB3 H 2.94 0.01 2 463 . 85 ASN HD21 H 7.54 0.01 2 464 . 85 ASN HD22 H 6.82 0.01 2 465 . 85 ASN N N 122.1 0.1 1 466 . 85 ASN ND2 N 112.8 0.1 1 467 . 86 PHE H H 8.53 0.01 1 468 . 86 PHE HA H 4.69 0.01 1 469 . 86 PHE HB2 H 3.42 0.01 2 470 . 86 PHE HB3 H 2.31 0.01 2 471 . 86 PHE HD1 H 6.61 0.01 1 472 . 86 PHE HD2 H 6.61 0.01 1 473 . 86 PHE HE1 H 7.21 0.01 1 474 . 86 PHE HE2 H 7.21 0.01 1 475 . 86 PHE HZ H 7.16 0.01 1 476 . 86 PHE N N 120.3 0.1 1 477 . 87 GLY H H 8.43 0.01 1 478 . 87 GLY HA2 H 3.84 0.01 2 479 . 87 GLY HA3 H 3.44 0.01 2 480 . 87 GLY N N 107.4 0.1 1 481 . 88 ASP H H 8.03 0.01 1 482 . 88 ASP HA H 4.47 0.01 1 483 . 88 ASP HB2 H 3.02 0.01 2 484 . 88 ASP HB3 H 2.63 0.01 2 485 . 88 ASP N N 122.7 0.1 1 486 . 89 PHE H H 7.91 0.01 1 487 . 89 PHE HA H 4.16 0.01 1 488 . 89 PHE HB2 H 3.14 0.01 2 489 . 89 PHE HB3 H 3.05 0.01 2 490 . 89 PHE HD1 H 7.11 0.01 1 491 . 89 PHE HD2 H 7.11 0.01 1 492 . 89 PHE HE1 H 7.42 0.01 1 493 . 89 PHE HE2 H 7.42 0.01 1 494 . 89 PHE HZ H 7.42 0.01 1 495 . 89 PHE N N 122.5 0.1 1 496 . 90 LEU H H 8.81 0.01 1 497 . 90 LEU HA H 3.56 0.01 1 498 . 90 LEU HB2 H 1.48 0.01 1 499 . 90 LEU HB3 H 1.48 0.01 1 500 . 90 LEU HG H 1.24 0.01 1 501 . 90 LEU HD1 H 1.08 0.01 2 502 . 90 LEU HD2 H 0.79 0.01 2 503 . 90 LEU N N 120.5 0.1 1 504 . 91 THR H H 8.01 0.01 1 505 . 91 THR HA H 3.77 0.01 1 506 . 91 THR HB H 4.43 0.01 1 507 . 91 THR HG2 H 1.20 0.01 1 508 . 91 THR N N 119.2 0.1 1 509 . 92 VAL H H 7.71 0.01 1 510 . 92 VAL HA H 3.76 0.01 1 511 . 92 VAL HB H 2.09 0.01 1 512 . 92 VAL HG1 H 1.03 0.01 1 513 . 92 VAL HG2 H 0.92 0.01 1 514 . 92 VAL N N 120.8 0.1 1 515 . 93 MET H H 8.11 0.01 1 516 . 93 MET HA H 4.21 0.01 1 517 . 93 MET HB2 H 1.69 0.01 1 518 . 93 MET HB3 H 1.69 0.01 1 519 . 93 MET HG2 H 1.78 0.01 1 520 . 93 MET HG3 H 1.78 0.01 1 521 . 93 MET HE H 2.16 0.01 1 522 . 93 MET N N 117.6 0.1 1 523 . 94 THR H H 8.23 0.01 1 524 . 94 THR HA H 3.84 0.01 1 525 . 94 THR HB H 4.29 0.01 1 526 . 94 THR HG2 H 1.17 0.01 1 527 . 94 THR N N 115.3 0.1 1 528 . 95 GLN H H 7.40 0.01 1 529 . 95 GLN HA H 4.11 0.01 1 530 . 95 GLN HB2 H 2.16 0.01 1 531 . 95 GLN HB3 H 2.16 0.01 1 532 . 95 GLN HG2 H 2.50 0.01 2 533 . 95 GLN HG3 H 2.41 0.01 2 534 . 95 GLN HE21 H 7.30 0.01 2 535 . 95 GLN HE22 H 6.86 0.01 2 536 . 95 GLN NE2 N 112.0 0.1 1 537 . 95 GLN N N 119.9 0.1 1 538 . 96 LYS H H 7.50 0.01 1 539 . 96 LYS HA H 4.18 0.01 1 540 . 96 LYS HB2 H 1.50 0.01 1 541 . 96 LYS HB3 H 1.50 0.01 1 542 . 96 LYS HG2 H 1.29 0.01 1 543 . 96 LYS HG3 H 1.29 0.01 1 544 . 96 LYS HD2 H 1.07 0.01 1 545 . 96 LYS HD3 H 1.07 0.01 1 546 . 96 LYS N N 118.0 0.1 1 547 . 97 MET H H 7.71 0.01 1 548 . 97 MET HA H 4.42 0.01 1 549 . 97 MET HB2 H 1.87 0.01 1 550 . 97 MET HB3 H 1.87 0.01 1 551 . 97 MET HG2 H 2.55 0.01 2 552 . 97 MET HG3 H 2.26 0.01 2 553 . 97 MET N N 118.4 0.1 1 554 . 98 SER H H 7.51 0.01 1 555 . 98 SER HA H 4.31 0.01 1 556 . 98 SER HB2 H 3.90 0.01 1 557 . 98 SER HB3 H 3.90 0.01 1 558 . 98 SER N N 121.4 0.1 1 stop_ save_