data_6689 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for N-terminal domain of human centrin 1 ; _BMRB_accession_number 6689 _BMRB_flat_file_name bmr6689.str _Entry_type original _Submission_date 2005-06-15 _Accession_date 2005-06-15 _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 Ao . . 2 Miron Simona . . 3 Duchambon Patricia . . 4 Assairi Liliane . . 5 Blouquit Yves . . 6 Craescu Constantin T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 445 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-20 original author . stop_ _Original_release_date 2006-04-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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 Ao . . 2 Miron Simona . . 3 Duchambon Patricia . . 4 Assairi Liliane . . 5 Blouquit Yves . . 6 Craescu Constantin 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human centrin 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human centrin 1' $N-terminal_domain_of_human_centrin_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N-terminal_domain_of_human_centrin_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N-HsCen1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MASGFKKPSAASTGQKRKVA PKPELTEDQKQEVREAFDLF DVDGSGTIDAKELKVAMRAL GFEPRKEEMKKMISEVDREG TGKISFNDFLAVMTQKM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 GLY 5 PHE 6 LYS 7 LYS 8 PRO 9 SER 10 ALA 11 ALA 12 SER 13 THR 14 GLY 15 GLN 16 LYS 17 ARG 18 LYS 19 VAL 20 ALA 21 PRO 22 LYS 23 PRO 24 GLU 25 LEU 26 THR 27 GLU 28 ASP 29 GLN 30 LYS 31 GLN 32 GLU 33 VAL 34 ARG 35 GLU 36 ALA 37 PHE 38 ASP 39 LEU 40 PHE 41 ASP 42 VAL 43 ASP 44 GLY 45 SER 46 GLY 47 THR 48 ILE 49 ASP 50 ALA 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 ARG 66 LYS 67 GLU 68 GLU 69 MET 70 LYS 71 LYS 72 MET 73 ILE 74 SER 75 GLU 76 VAL 77 ASP 78 ARG 79 GLU 80 GLY 81 THR 82 GLY 83 LYS 84 ILE 85 SER 86 PHE 87 ASN 88 ASP 89 PHE 90 LEU 91 ALA 92 VAL 93 MET 94 THR 95 GLN 96 LYS 97 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-terminal_domain_of_human_centrin_1 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-terminal_domain_of_human_centrin_1 '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-terminal_domain_of_human_centrin_1 . mM 1.0 1.3 [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer_(example) _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_Cosy_DQF_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'Cosy DQF' _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_2D_(15N-1H)_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (15N-1H) HSQC' _Sample_label $sample_1 save_ save_3D_NOESy-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESy-HSQC' _Sample_label $sample_1 save_ save_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_1 save_ save_Cosy_DQF _Saveframe_category NMR_applied_experiment _Experiment_name 'Cosy DQF' _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_(15N-1H)_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D (15N-1H) HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_NOESy-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESy-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-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 6.5 . pH temperature 298 0.2 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 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'human centrin 1' _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 10 10 ALA H H 8.46 0.01 1 2 10 10 ALA HA H 4.43 0.01 1 3 10 10 ALA HB H 1.34 0.01 1 4 10 10 ALA N N 127.0 0.1 1 5 11 11 ALA H H 7.99 0.01 1 6 11 11 ALA HA H 4.19 0.01 1 7 11 11 ALA HB H 1.32 0.01 1 8 11 11 ALA N N 126.8 0.1 1 9 17 17 ARG H H 8.28 0.01 1 10 17 17 ARG HA H 4.30 0.01 1 11 17 17 ARG HB2 H 1.67 0.01 1 12 17 17 ARG HB3 H 1.67 0.01 1 13 17 17 ARG N N 124.0 0.1 1 14 18 18 LYS H H 8.44 0.01 1 15 18 18 LYS HA H 4.35 0.01 1 16 18 18 LYS HB2 H 1.81 0.01 1 17 18 18 LYS HB3 H 1.81 0.01 1 18 18 18 LYS HG2 H 1.49 0.01 1 19 18 18 LYS HG3 H 1.49 0.01 1 20 18 18 LYS N N 124.4 0.1 1 21 19 19 VAL H H 8.17 0.01 1 22 19 19 VAL HA H 4.16 0.01 1 23 19 19 VAL HB H 2.05 0.01 1 24 19 19 VAL HG1 H 1.12 0.01 2 25 19 19 VAL HG2 H 0.96 0.01 2 26 19 19 VAL N N 122.7 0.1 1 27 20 20 ALA H H 8.39 0.01 1 28 20 20 ALA HA H 4.63 0.01 1 29 20 20 ALA HB H 1.40 0.01 1 30 20 20 ALA N N 130.2 0.1 1 31 21 21 PRO HA H 4.46 0.01 1 32 21 21 PRO HB2 H 2.30 0.01 1 33 21 21 PRO HB3 H 2.30 0.01 1 34 21 21 PRO HG2 H 2.03 0.01 1 35 21 21 PRO HG3 H 2.03 0.01 1 36 21 21 PRO HD2 H 3.83 0.01 2 37 21 21 PRO HD3 H 3.67 0.01 2 38 22 22 LYS H H 8.33 0.01 1 39 22 22 LYS HA H 4.60 0.01 1 40 22 22 LYS HB2 H 1.89 0.01 1 41 22 22 LYS HB3 H 1.89 0.01 1 42 22 22 LYS HG2 H 1.51 0.01 1 43 22 22 LYS HG3 H 1.51 0.01 1 44 22 22 LYS HD2 H 1.72 0.01 1 45 22 22 LYS HD3 H 1.72 0.01 1 46 22 22 LYS N N 123.3 0.1 1 47 23 23 PRO HA H 4.43 0.01 1 48 23 23 PRO HB2 H 2.19 0.01 2 49 23 23 PRO HB3 H 1.84 0.01 2 50 23 23 PRO HD2 H 3.83 0.01 2 51 23 23 PRO HD3 H 3.64 0.01 2 52 24 24 GLU H H 8.81 0.01 1 53 24 24 GLU HA H 4.52 0.01 1 54 24 24 GLU HB2 H 2.03 0.01 1 55 24 24 GLU HB3 H 2.03 0.01 1 56 24 24 GLU HG2 H 2.33 0.01 1 57 24 24 GLU HG3 H 2.33 0.01 1 58 24 24 GLU N N 121.8 0.1 1 59 25 25 LEU H H 8.56 0.01 1 60 25 25 LEU HA H 4.35 0.01 1 61 25 25 LEU HB2 H 1.64 0.01 1 62 25 25 LEU HB3 H 1.64 0.01 1 63 25 25 LEU HG H 1.81 0.01 1 64 25 25 LEU HD1 H 1.18 0.01 2 65 25 25 LEU HD2 H 0.82 0.01 2 66 25 25 LEU N N 123.7 0.1 1 67 26 26 THR H H 8.72 0.01 1 68 26 26 THR HA H 4.46 0.01 1 69 26 26 THR HB H 4.52 0.01 1 70 26 26 THR HG2 H 1.40 0.01 1 71 26 26 THR N N 113.1 0.1 1 72 27 27 GLU H H 9.03 0.01 1 73 27 27 GLU HA H 4.05 0.01 1 74 27 27 GLU HB2 H 2.14 0.01 1 75 27 27 GLU HB3 H 2.14 0.01 1 76 27 27 GLU HG2 H 2.46 0.01 1 77 27 27 GLU HG3 H 2.46 0.01 1 78 27 27 GLU N N 121.5 0.1 1 79 28 28 ASP H H 8.41 0.01 1 80 28 28 ASP HA H 4.49 0.01 1 81 28 28 ASP HB2 H 2.74 0.01 2 82 28 28 ASP HB3 H 2.60 0.01 2 83 28 28 ASP N N 118.8 0.1 1 84 29 29 GLN H H 7.79 0.01 1 85 29 29 GLN HA H 4.24 0.01 1 86 29 29 GLN HB2 H 2.46 0.01 1 87 29 29 GLN HB3 H 2.46 0.01 1 88 29 29 GLN HG2 H 2.52 0.01 1 89 29 29 GLN HG3 H 2.52 0.01 1 90 29 29 GLN HE21 H 7.69 0.01 2 91 29 29 GLN HE22 H 6.87 0.01 2 92 29 29 GLN N N 121.1 0.1 1 93 29 29 GLN NE2 N 112.4 0.1 1 94 30 30 LYS H H 8.65 0.01 1 95 30 30 LYS HA H 3.83 0.01 1 96 30 30 LYS HB2 H 2.00 0.01 1 97 30 30 LYS HB3 H 2.00 0.01 1 98 30 30 LYS HG2 H 1.34 0.01 1 99 30 30 LYS HG3 H 1.34 0.01 1 100 30 30 LYS HD2 H 1.70 0.01 1 101 30 30 LYS HD3 H 1.70 0.01 1 102 30 30 LYS N N 120.0 0.1 1 103 31 31 GLN H H 8.02 0.01 1 104 31 31 GLN HA H 4.16 0.01 1 105 31 31 GLN HB2 H 2.27 0.01 1 106 31 31 GLN HB3 H 2.27 0.01 1 107 31 31 GLN HG2 H 2.52 0.01 1 108 31 31 GLN HG3 H 2.52 0.01 1 109 31 31 GLN HE21 H 7.88 0.01 2 110 31 31 GLN HE22 H 6.85 0.01 2 111 31 31 GLN N N 119.9 0.1 1 112 31 31 GLN NE2 N 113.3 0.1 1 113 32 32 GLU H H 7.83 0.01 1 114 32 32 GLU HA H 4.19 0.01 1 115 32 32 GLU HB2 H 2.31 0.01 2 116 32 32 GLU HB3 H 2.22 0.01 2 117 32 32 GLU HG2 H 2.55 0.01 1 118 32 32 GLU HG3 H 2.55 0.01 1 119 32 32 GLU N N 121.3 0.1 1 120 33 33 VAL H H 8.15 0.01 1 121 33 33 VAL HA H 3.97 0.01 1 122 33 33 VAL HB H 2.41 0.01 1 123 33 33 VAL HG1 H 1.07 0.01 2 124 33 33 VAL HG2 H 0.82 0.01 2 125 33 33 VAL N N 120.8 0.1 1 126 34 34 ARG H H 8.37 0.01 1 127 34 34 ARG HA H 4.16 0.01 1 128 34 34 ARG HB2 H 2.08 0.01 1 129 34 34 ARG HB3 H 2.08 0.01 1 130 34 34 ARG HG2 H 1.75 0.01 1 131 34 34 ARG HG3 H 1.75 0.01 1 132 34 34 ARG N N 121.6 0.1 1 133 35 35 GLU H H 8.44 0.01 1 134 35 35 GLU HA H 4.13 0.01 1 135 35 35 GLU HB2 H 2.16 0.01 1 136 35 35 GLU HB3 H 2.16 0.01 1 137 35 35 GLU HG2 H 2.60 0.01 2 138 35 35 GLU HG3 H 2.36 0.01 2 139 35 35 GLU N N 118.9 0.1 1 140 36 36 ALA H H 7.76 0.01 1 141 36 36 ALA HA H 4.30 0.01 1 142 36 36 ALA HB H 1.81 0.01 1 143 36 36 ALA N N 121.6 0.1 1 144 37 37 PHE H H 8.24 0.01 1 145 37 37 PHE HA H 3.75 0.01 1 146 37 37 PHE HB2 H 3.48 0.01 2 147 37 37 PHE HB3 H 3.18 0.01 2 148 37 37 PHE HD1 H 6.90 0.01 1 149 37 37 PHE HD2 H 6.90 0.01 1 150 37 37 PHE N N 118.2 0.1 1 151 38 38 ASP H H 8.82 0.01 1 152 38 38 ASP HA H 4.38 0.01 1 153 38 38 ASP HB2 H 2.79 0.01 2 154 38 38 ASP HB3 H 2.66 0.01 2 155 38 38 ASP N N 117.7 0.1 1 156 39 39 LEU H H 7.37 0.01 1 157 39 39 LEU HA H 3.86 0.01 1 158 39 39 LEU HB2 H 1.02 0.01 1 159 39 39 LEU HB3 H 1.02 0.01 1 160 39 39 LEU HG H 1.53 0.01 1 161 39 39 LEU HD1 H 0.88 0.01 2 162 39 39 LEU HD2 H 0.71 0.01 2 163 39 39 LEU N N 120.0 0.1 1 164 40 40 PHE H H 7.36 0.01 1 165 40 40 PHE HA H 4.43 0.01 1 166 40 40 PHE HB2 H 3.23 0.01 2 167 40 40 PHE HB3 H 2.52 0.01 2 168 40 40 PHE HD1 H 7.42 0.01 1 169 40 40 PHE HD2 H 7.42 0.01 1 170 40 40 PHE N N 114.8 0.1 1 171 41 41 ASP H H 7.54 0.01 1 172 41 41 ASP HA H 4.93 0.01 1 173 41 41 ASP HB2 H 2.77 0.01 2 174 41 41 ASP HB3 H 2.11 0.01 2 175 41 41 ASP N N 123.3 0.1 1 176 42 42 VAL H H 7.79 0.01 1 177 42 42 VAL HA H 3.97 0.01 1 178 42 42 VAL HB H 2.22 0.01 1 179 42 42 VAL HG1 H 1.02 0.01 1 180 42 42 VAL HG2 H 1.02 0.01 1 181 42 42 VAL N N 120.2 0.1 1 182 43 43 ASP H H 8.48 0.01 1 183 43 43 ASP HA H 4.76 0.01 1 184 43 43 ASP HB2 H 2.96 0.01 2 185 43 43 ASP HB3 H 2.68 0.01 2 186 43 43 ASP N N 118.5 0.1 1 187 44 44 GLY H H 8.00 0.01 1 188 44 44 GLY HA2 H 4.76 0.01 1 189 44 44 GLY HA3 H 3.91 0.01 1 190 44 44 GLY N N 112.2 0.1 1 191 45 45 SER H H 9.39 0.01 1 192 45 45 SER HA H 4.38 0.01 1 193 45 45 SER HB2 H 3.89 0.01 1 194 45 45 SER HB3 H 3.89 0.01 1 195 45 45 SER N N 118.6 0.1 1 196 46 46 GLY H H 10.85 0.01 1 197 46 46 GLY HA2 H 4.41 0.01 1 198 46 46 GLY HA3 H 3.91 0.01 1 199 46 46 GLY N N 116.8 0.1 1 200 47 47 THR H H 7.80 0.01 1 201 47 47 THR HA H 5.50 0.01 1 202 47 47 THR HB H 3.94 0.01 1 203 47 47 THR HG2 H 1.10 0.01 1 204 47 47 THR N N 111.3 0.1 1 205 48 48 ILE H H 8.25 0.01 1 206 48 48 ILE HA H 4.68 0.01 1 207 48 48 ILE HB H 1.70 0.01 1 208 48 48 ILE HG12 H 1.07 0.01 2 209 48 48 ILE HG13 H 0.82 0.01 2 210 48 48 ILE HG2 H 0.03 0.01 1 211 48 48 ILE HD1 H 0.19 0.01 1 212 48 48 ILE N N 115.7 0.1 1 213 49 49 ASP H H 8.74 0.01 1 214 49 49 ASP HA H 4.87 0.01 1 215 49 49 ASP HB2 H 2.71 0.01 1 216 49 49 ASP HB3 H 2.71 0.01 1 217 49 49 ASP N N 123.4 0.1 1 218 50 50 ALA H H 8.66 0.01 1 219 50 50 ALA HA H 3.89 0.01 1 220 50 50 ALA HB H 1.37 0.01 1 221 50 50 ALA N N 127.2 0.1 1 222 51 51 LYS H H 8.89 0.01 1 223 51 51 LYS HA H 4.16 0.01 1 224 51 51 LYS HB2 H 1.97 0.01 1 225 51 51 LYS HB3 H 1.97 0.01 1 226 51 51 LYS HG2 H 1.48 0.01 1 227 51 51 LYS HG3 H 1.48 0.01 1 228 51 51 LYS HD2 H 1.73 0.01 1 229 51 51 LYS HD3 H 1.73 0.01 1 230 51 51 LYS N N 117.1 0.1 1 231 52 52 GLU H H 8.07 0.01 1 232 52 52 GLU HA H 4.41 0.01 1 233 52 52 GLU HB2 H 1.86 0.01 1 234 52 52 GLU HB3 H 1.86 0.01 1 235 52 52 GLU HG2 H 2.27 0.01 1 236 52 52 GLU HG3 H 2.27 0.01 1 237 52 52 GLU N N 118.9 0.1 1 238 53 53 LEU H H 7.66 0.01 1 239 53 53 LEU HA H 3.81 0.01 1 240 53 53 LEU HB2 H 1.89 0.01 1 241 53 53 LEU HB3 H 1.89 0.01 1 242 53 53 LEU HG H 1.62 0.01 1 243 53 53 LEU HD1 H 0.91 0.01 2 244 53 53 LEU HD2 H 0.91 0.01 2 245 53 53 LEU N N 121.8 0.1 1 246 54 54 LYS H H 8.25 0.01 1 247 54 54 LYS HA H 3.91 0.01 1 248 54 54 LYS HB2 H 1.92 0.01 1 249 54 54 LYS HB3 H 1.92 0.01 1 250 54 54 LYS HG2 H 1.37 0.01 1 251 54 54 LYS HG3 H 1.37 0.01 1 252 54 54 LYS HD2 H 1.73 0.01 1 253 54 54 LYS HD3 H 1.73 0.01 1 254 54 54 LYS N N 116.6 0.1 1 255 55 55 VAL H H 7.18 0.01 1 256 55 55 VAL HA H 3.81 0.01 1 257 55 55 VAL HB H 2.08 0.01 1 258 55 55 VAL HG1 H 1.04 0.01 2 259 55 55 VAL HG2 H 0.91 0.01 2 260 55 55 VAL N N 117.6 0.1 1 261 56 56 ALA H H 7.95 0.01 1 262 56 56 ALA HA H 4.08 0.01 1 263 56 56 ALA HB H 1.10 0.01 1 264 56 56 ALA N N 126.0 0.1 1 265 57 57 MET H H 8.33 0.01 1 266 57 57 MET HA H 4.22 0.01 1 267 57 57 MET HB2 H 2.19 0.01 1 268 57 57 MET HB3 H 2.19 0.01 1 269 57 57 MET HG2 H 2.66 0.01 1 270 57 57 MET HG3 H 2.66 0.01 1 271 57 57 MET HE H 3.04 0.01 1 272 57 57 MET N N 114.9 0.1 1 273 58 58 ARG H H 8.07 0.01 1 274 58 58 ARG HA H 3.78 0.01 1 275 58 58 ARG HB2 H 2.08 0.01 1 276 58 58 ARG HB3 H 2.08 0.01 1 277 58 58 ARG HG2 H 1.84 0.01 2 278 58 58 ARG HG3 H 1.75 0.01 2 279 58 58 ARG N N 121.6 0.1 1 280 59 59 ALA H H 8.09 0.01 1 281 59 59 ALA HA H 4.30 0.01 1 282 59 59 ALA HB H 1.81 0.01 1 283 59 59 ALA N N 124.5 0.1 1 284 60 60 LEU H H 7.43 0.01 1 285 60 60 LEU HA H 4.52 0.01 1 286 60 60 LEU HB2 H 2.05 0.01 2 287 60 60 LEU HB3 H 1.92 0.01 2 288 60 60 LEU HG H 1.70 0.01 1 289 60 60 LEU HD1 H 1.23 0.01 2 290 60 60 LEU HD2 H 1.07 0.01 2 291 60 60 LEU N N 117.4 0.1 1 292 61 61 GLY H H 8.00 0.01 1 293 61 61 GLY HA2 H 4.13 0.01 1 294 61 61 GLY HA3 H 3.78 0.01 1 295 61 61 GLY N N 107.1 0.1 1 296 62 62 PHE H H 7.98 0.01 1 297 62 62 PHE HA H 4.82 0.01 1 298 62 62 PHE HB2 H 3.01 0.01 2 299 62 62 PHE HB3 H 2.71 0.01 2 300 62 62 PHE HD1 H 7.17 0.01 1 301 62 62 PHE HD2 H 7.17 0.01 1 302 62 62 PHE HE1 H 7.31 0.01 1 303 62 62 PHE HE2 H 7.31 0.01 1 304 62 62 PHE N N 120.8 0.1 1 305 63 63 GLU H H 8.48 0.01 1 306 63 63 GLU HA H 4.65 0.01 1 307 63 63 GLU HB2 H 2.00 0.01 2 308 63 63 GLU HB3 H 1.86 0.01 2 309 63 63 GLU HG2 H 2.19 0.01 1 310 63 63 GLU HG3 H 2.19 0.01 1 311 63 63 GLU N N 124.0 0.1 1 312 64 64 PRO HD2 H 3.64 0.01 2 313 64 64 PRO HD3 H 3.48 0.01 2 314 67 67 GLU H H 9.45 0.01 1 315 67 67 GLU HA H 4.13 0.01 1 316 67 67 GLU HB2 H 2.08 0.01 1 317 67 67 GLU HB3 H 2.08 0.01 1 318 67 67 GLU HG2 H 2.41 0.01 1 319 67 67 GLU HG3 H 2.41 0.01 1 320 67 67 GLU N N 119.3 0.1 1 321 68 68 GLU H H 7.46 0.01 1 322 68 68 GLU HA H 4.24 0.01 1 323 68 68 GLU HB2 H 2.11 0.01 1 324 68 68 GLU HB3 H 2.11 0.01 1 325 68 68 GLU HG2 H 2.36 0.01 1 326 68 68 GLU HG3 H 2.36 0.01 1 327 68 68 GLU N N 120.4 0.1 1 328 69 69 MET H H 8.13 0.01 1 329 69 69 MET HA H 4.32 0.01 1 330 69 69 MET HB2 H 2.19 0.01 1 331 69 69 MET HB3 H 2.19 0.01 1 332 69 69 MET HG2 H 2.60 0.01 2 333 69 69 MET HG3 H 2.36 0.01 2 334 69 69 MET HE H 3.04 0.01 1 335 69 69 MET N N 120.0 0.1 1 336 70 70 LYS H H 7.98 0.01 1 337 70 70 LYS HA H 4.00 0.01 1 338 70 70 LYS HB2 H 1.92 0.01 1 339 70 70 LYS HB3 H 1.92 0.01 1 340 70 70 LYS HG2 H 1.59 0.01 2 341 70 70 LYS HG3 H 1.45 0.01 2 342 70 70 LYS HD2 H 1.75 0.01 1 343 70 70 LYS HD3 H 1.75 0.01 1 344 70 70 LYS N N 119.1 0.1 1 345 71 71 LYS H H 7.58 0.01 1 346 71 71 LYS HA H 4.13 0.01 1 347 71 71 LYS HB2 H 1.95 0.01 1 348 71 71 LYS HB3 H 1.95 0.01 1 349 71 71 LYS HG2 H 1.57 0.01 2 350 71 71 LYS HG3 H 1.45 0.01 2 351 71 71 LYS HD2 H 1.73 0.01 1 352 71 71 LYS HD3 H 1.73 0.01 1 353 71 71 LYS N N 120.1 0.1 1 354 72 72 MET H H 8.17 0.01 1 355 72 72 MET HA H 4.16 0.01 1 356 72 72 MET HB2 H 2.27 0.01 2 357 72 72 MET HB3 H 2.05 0.01 2 358 72 72 MET HG2 H 2.52 0.01 1 359 72 72 MET HG3 H 2.52 0.01 1 360 72 72 MET HE H 2.74 0.01 1 361 72 72 MET N N 119.4 0.1 1 362 73 73 ILE H H 8.32 0.01 1 363 73 73 ILE HA H 3.75 0.01 1 364 73 73 ILE HB H 1.95 0.01 1 365 73 73 ILE HG12 H 1.73 0.01 2 366 73 73 ILE HG13 H 1.18 0.01 2 367 73 73 ILE HG2 H 0.96 0.01 1 368 73 73 ILE HD1 H 0.88 0.01 1 369 73 73 ILE N N 118.8 0.1 1 370 74 74 SER H H 7.72 0.01 1 371 74 74 SER HA H 4.32 0.01 1 372 74 74 SER HB2 H 4.02 0.01 1 373 74 74 SER HB3 H 4.02 0.01 1 374 74 74 SER N N 115.0 0.1 1 375 75 75 GLU H H 7.68 0.01 1 376 75 75 GLU HA H 4.24 0.01 1 377 75 75 GLU HB2 H 2.14 0.01 1 378 75 75 GLU HB3 H 2.14 0.01 1 379 75 75 GLU HG2 H 2.44 0.01 1 380 75 75 GLU HG3 H 2.44 0.01 1 381 75 75 GLU N N 119.9 0.1 1 382 76 76 VAL H H 7.83 0.01 1 383 76 76 VAL HA H 4.35 0.01 1 384 76 76 VAL HB H 2.27 0.01 1 385 76 76 VAL HG1 H 1.04 0.01 2 386 76 76 VAL HG2 H 0.91 0.01 2 387 76 76 VAL N N 113.8 0.1 1 388 77 77 ASP H H 8.24 0.01 1 389 77 77 ASP HA H 5.09 0.01 1 390 77 77 ASP HB2 H 2.90 0.01 2 391 77 77 ASP HB3 H 2.41 0.01 2 392 77 77 ASP N N 122.7 0.1 1 393 78 78 ARG H H 8.20 0.01 1 394 78 78 ARG HA H 4.16 0.01 1 395 78 78 ARG HB2 H 1.95 0.01 1 396 78 78 ARG HB3 H 1.95 0.01 1 397 78 78 ARG HG2 H 1.73 0.01 1 398 78 78 ARG HG3 H 1.73 0.01 1 399 78 78 ARG HD2 H 3.31 0.01 1 400 78 78 ARG HD3 H 3.31 0.01 1 401 78 78 ARG N N 123.0 0.1 1 402 79 79 GLU H H 8.76 0.01 1 403 79 79 GLU HA H 4.43 0.01 1 404 79 79 GLU HB2 H 2.08 0.01 1 405 79 79 GLU HB3 H 2.08 0.01 1 406 79 79 GLU HG2 H 2.33 0.01 1 407 79 79 GLU HG3 H 2.33 0.01 1 408 79 79 GLU N N 116.8 0.1 1 409 80 80 GLY H H 7.95 0.01 1 410 80 80 GLY HA2 H 3.94 0.01 2 411 80 80 GLY HA3 H 3.89 0.01 2 412 80 80 GLY N N 110.1 0.1 1 413 81 81 THR H H 9.04 0.01 1 414 81 81 THR HA H 4.32 0.01 1 415 81 81 THR HB H 4.35 0.01 1 416 81 81 THR HG2 H 1.29 0.01 1 417 81 81 THR N N 113.5 0.1 1 418 82 82 GLY H H 10.29 0.01 1 419 82 82 GLY HA2 H 4.21 0.01 2 420 82 82 GLY HA3 H 3.67 0.01 2 421 82 82 GLY N N 114.4 0.1 1 422 83 83 LYS H H 7.89 0.01 1 423 83 83 LYS HA H 5.01 0.01 1 424 83 83 LYS HB2 H 1.78 0.01 1 425 83 83 LYS HB3 H 1.78 0.01 1 426 83 83 LYS HG2 H 1.43 0.01 2 427 83 83 LYS HG3 H 1.35 0.01 2 428 83 83 LYS HD2 H 1.56 0.01 1 429 83 83 LYS HD3 H 1.56 0.01 1 430 83 83 LYS N N 120.9 0.1 1 431 84 84 ILE H H 9.10 0.01 1 432 84 84 ILE HA H 4.65 0.01 1 433 84 84 ILE HB H 2.00 0.01 1 434 84 84 ILE HG12 H 1.84 0.01 2 435 84 84 ILE HG13 H 1.67 0.01 2 436 84 84 ILE HG2 H 1.10 0.01 1 437 84 84 ILE HD1 H 0.88 0.01 1 438 84 84 ILE N N 121.2 0.1 1 439 85 85 SER H H 9.44 0.01 1 440 85 85 SER HA H 5.12 0.01 1 441 85 85 SER HB2 H 4.19 0.01 1 442 85 85 SER HB3 H 3.42 0.01 1 443 85 85 SER N N 123.3 0.1 1 444 86 86 PHE H H 8.36 0.01 1 445 86 86 PHE HA H 4.41 0.01 1 446 86 86 PHE HB2 H 2.60 0.01 2 447 86 86 PHE HB3 H 2.33 0.01 2 448 86 86 PHE HD1 H 6.54 0.01 1 449 86 86 PHE HD2 H 6.54 0.01 1 450 86 86 PHE HE1 H 7.17 0.01 1 451 86 86 PHE HE2 H 7.17 0.01 1 452 86 86 PHE N N 122.7 0.1 1 453 87 87 ASN H H 8.66 0.01 1 454 87 87 ASN HA H 4.05 0.01 1 455 87 87 ASN HB2 H 2.71 0.01 1 456 87 87 ASN HB3 H 2.71 0.01 1 457 87 87 ASN HD21 H 7.65 0.01 2 458 87 87 ASN HD22 H 6.94 0.01 2 459 87 87 ASN N N 116.7 0.1 1 460 87 87 ASN ND2 N 112.9 0.1 1 461 88 88 ASP H H 7.61 0.01 1 462 88 88 ASP HA H 4.54 0.01 1 463 88 88 ASP HB2 H 3.01 0.01 2 464 88 88 ASP HB3 H 2.68 0.01 2 465 88 88 ASP N N 120.9 0.1 1 466 89 89 PHE H H 8.17 0.01 1 467 89 89 PHE HA H 4.13 0.01 1 468 89 89 PHE HB2 H 3.09 0.01 2 469 89 89 PHE HB3 H 3.04 0.01 2 470 89 89 PHE HD1 H 7.03 0.01 1 471 89 89 PHE HD2 H 7.03 0.01 1 472 89 89 PHE N N 122.7 0.1 1 473 90 90 LEU H H 8.69 0.01 1 474 90 90 LEU HA H 3.56 0.01 1 475 90 90 LEU HB2 H 1.43 0.01 1 476 90 90 LEU HB3 H 1.43 0.01 1 477 90 90 LEU HG H 1.29 0.01 1 478 90 90 LEU HD1 H 1.04 0.01 2 479 90 90 LEU HD2 H 0.85 0.01 2 480 90 90 LEU N N 119.9 0.1 1 481 91 91 ALA H H 7.68 0.01 1 482 91 91 ALA HA H 4.05 0.01 1 483 91 91 ALA HB H 1.53 0.01 1 484 91 91 ALA N N 123.2 0.1 1 485 92 92 VAL H H 7.68 0.01 1 486 92 92 VAL HA H 3.81 0.01 1 487 92 92 VAL HB H 2.08 0.01 1 488 92 92 VAL HG1 H 1.04 0.01 1 489 92 92 VAL HG2 H 0.91 0.01 1 490 92 92 VAL N N 118.1 0.1 1 491 93 93 MET H H 7.94 0.01 1 492 93 93 MET HA H 4.22 0.01 1 493 93 93 MET HB2 H 1.67 0.01 1 494 93 93 MET HB3 H 1.67 0.01 1 495 93 93 MET HG2 H 1.84 0.01 1 496 93 93 MET HG3 H 1.84 0.01 1 497 93 93 MET N N 117.7 0.1 1 498 94 94 THR H H 8.13 0.01 1 499 94 94 THR HA H 3.91 0.01 1 500 94 94 THR HB H 4.27 0.01 1 501 94 94 THR HG2 H 1.18 0.01 1 502 94 94 THR N N 115.4 0.1 1 503 95 95 GLN H H 7.25 0.01 1 504 95 95 GLN HA H 4.19 0.01 1 505 95 95 GLN HB2 H 2.27 0.01 2 506 95 95 GLN HB3 H 2.11 0.01 2 507 95 95 GLN HG2 H 2.46 0.01 1 508 95 95 GLN HG3 H 2.46 0.01 1 509 95 95 GLN HE21 H 7.46 0.01 2 510 95 95 GLN HE22 H 6.98 0.01 2 511 95 95 GLN N N 117.2 0.1 1 512 95 95 GLN NE2 N 113.2 0.1 1 513 96 96 LYS H H 7.47 0.01 1 514 96 96 LYS HA H 4.24 0.01 1 515 96 96 LYS HB2 H 1.32 0.01 1 516 96 96 LYS HB3 H 1.32 0.01 1 517 96 96 LYS HG2 H 1.10 0.01 1 518 96 96 LYS HG3 H 1.10 0.01 1 519 96 96 LYS N N 118.4 0.1 1 520 97 97 MET H H 7.40 0.01 1 521 97 97 MET HA H 4.11 0.01 1 522 97 97 MET HB2 H 1.84 0.01 1 523 97 97 MET HB3 H 1.84 0.01 1 524 97 97 MET HG2 H 2.52 0.01 1 525 97 97 MET HG3 H 2.52 0.01 1 526 97 97 MET HE H 2.16 0.01 1 527 97 97 MET N N 118.4 0.1 1 stop_ save_