data_6841 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Calmodulin-like Skin Protein C terminal domain ; _BMRB_accession_number 6841 _BMRB_flat_file_name bmr6841.str _Entry_type original _Submission_date 2005-09-29 _Accession_date 2005-10-20 _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 Babini E. . . 2 Bertini I. . . 3 Capozzi F. . . 4 Chirivino E. . . 5 Luchinat C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 357 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-06-27 original author . stop_ _Original_release_date 2006-06-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Structural and Dynamic Characterization of the EF-Hand Protein CLSP' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16765896 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babini E. . . 2 Bertini I. . . 3 Capozzi F. . . 4 Chirivino E. . . 5 Luchinat C. . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (Cambridge, MA, United States)' _Journal_volume 14 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1029 _Page_last 1038 _Year 2006 _Details . loop_ _Keyword 'Backbone dynamic' 'Calmodulin-like skin protein' CLSP 'NMR, Solution structure' 'Protein Structure Initiative' PSI SPINE 'Structural Genomics' 'Structural Proteomics in Europe' stop_ save_ ################################## # Molecular system description # ################################## save_system_p5 _Saveframe_category molecular_system _Mol_system_name 'Calmodulin-like protein 5' _Abbreviation_common 'Calmodulin-like protein 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Calmodulin-like protein 5' $p5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Calmodulin-like protein 5' _Abbreviation_common 'Calmodulin-like protein 5' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; ARAGLEDLQVAFRAFDQDGD GHITVDELRRAMAGLGQPLP QEELDAMIREADVDQDGRVN YEEFARMLAQE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 ALA 2 77 ARG 3 78 ALA 4 79 GLY 5 80 LEU 6 81 GLU 7 82 ASP 8 83 LEU 9 84 GLN 10 85 VAL 11 86 ALA 12 87 PHE 13 88 ARG 14 89 ALA 15 90 PHE 16 91 ASP 17 92 GLN 18 93 ASP 19 94 GLY 20 95 ASP 21 96 GLY 22 97 HIS 23 98 ILE 24 99 THR 25 100 VAL 26 101 ASP 27 102 GLU 28 103 LEU 29 104 ARG 30 105 ARG 31 106 ALA 32 107 MET 33 108 ALA 34 109 GLY 35 110 LEU 36 111 GLY 37 112 GLN 38 113 PRO 39 114 LEU 40 115 PRO 41 116 GLN 42 117 GLU 43 118 GLU 44 119 LEU 45 120 ASP 46 121 ALA 47 122 MET 48 123 ILE 49 124 ARG 50 125 GLU 51 126 ALA 52 127 ASP 53 128 VAL 54 129 ASP 55 130 GLN 56 131 ASP 57 132 GLY 58 133 ARG 59 134 VAL 60 135 ASN 61 136 TYR 62 137 GLU 63 138 GLU 64 139 PHE 65 140 ALA 66 141 ARG 67 142 MET 68 143 LEU 69 144 ALA 70 145 GLN 71 146 GLU 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 2B1U "Solution Structure Of Calmodulin-Like Skin Protein C Terminal Domain" 100.00 71 100.00 100.00 5.90e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p5 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 $p5 'recombinant technology' 'E. 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 $p5 2 mM [U-15N] NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_CARA _Saveframe_category software _Name CARA _Version 1.2 loop_ _Task 'data analysis' stop_ _Details 'Keller, R.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.2 loop_ _Task 'structure solution' stop_ _Details 'Herrmann, T., Guntert, P., and Wuthrich, K' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _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_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_15N-separated_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _Sample_label . save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _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 '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _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 6.8 . pH pressure 1 . atm 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 Urea C 13 . ppm . . . . . . water H 1 . ppm . . . . . . Urea N 15 . 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_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 'Calmodulin-like protein 5' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 ARG HA H 4.252 0.001 . 2 . 2 ARG HB2 H 1.787 0.008 . 3 . 2 ARG HB3 H 1.688 0.003 . 4 . 2 ARG HG2 H 1.604 0.03 . 5 . 2 ARG HD2 H 3.124 0.004 . 6 . 3 ALA N N 125.356 0.2 . 7 . 3 ALA H H 8.354 0.002 . 8 . 3 ALA HA H 4.297 0.001 . 9 . 3 ALA HB H 1.264 0.003 . 10 . 4 GLY N N 108.489 0.2 . 11 . 4 GLY H H 8.729 0.003 . 12 . 4 GLY HA2 H 4.126 0.010 . 13 . 4 GLY HA3 H 3.841 0.002 . 14 . 5 LEU N N 120.983 0.2 . 15 . 5 LEU H H 8.407 0.001 . 16 . 5 LEU HA H 3.826 0.005 . 17 . 5 LEU HB2 H 1.623 0.003 . 18 . 5 LEU HB3 H 1.419 0.001 . 19 . 5 LEU HG H 1.398 0.009 . 20 . 5 LEU HD1 H 0.800 0.002 . 21 . 5 LEU HD2 H 0.734 0.001 . 22 . 6 GLU N N 117.031 0.2 . 23 . 6 GLU H H 8.697 0.105 . 24 . 6 GLU HA H 4.092 0.004 . 25 . 6 GLU HB2 H 1.922 0.03 . 26 . 6 GLU HG2 H 2.220 0.007 . 27 . 7 ASP N N 117.179 0.2 . 28 . 7 ASP H H 7.453 0.001 . 29 . 7 ASP HA H 4.240 0.004 . 30 . 7 ASP HB2 H 2.620 0.004 . 31 . 7 ASP HB3 H 2.497 0.001 . 32 . 8 LEU N N 119.993 0.2 . 33 . 8 LEU H H 7.765 0.03 . 34 . 8 LEU HA H 3.385 0.003 . 35 . 8 LEU HB2 H 1.765 0.001 . 36 . 8 LEU HB3 H 1.009 0.006 . 37 . 8 LEU HG H 1.374 0.001 . 38 . 8 LEU HD1 H 0.735 0.001 . 39 . 8 LEU HD2 H 0.599 0.028 . 40 . 9 GLN N N 115.682 0.2 . 41 . 9 GLN H H 8.249 0.001 . 42 . 9 GLN HA H 3.707 0.002 . 43 . 9 GLN HB2 H 2.297 0.001 . 44 . 9 GLN HB3 H 1.943 0.002 . 45 . 9 GLN HG2 H 2.562 0.001 . 46 . 9 GLN HE21 H 7.796 0.001 . 47 . 9 GLN HE22 H 6.639 0.001 . 48 . 10 VAL N N 116.897 0.2 . 49 . 10 VAL H H 7.835 0.001 . 50 . 10 VAL HA H 3.420 0.002 . 51 . 10 VAL HB H 1.984 0.007 . 52 . 10 VAL HG1 H 1.016 0.001 . 53 . 10 VAL HG2 H 0.829 0.001 . 54 . 11 ALA N N 121.640 0.2 . 55 . 11 ALA H H 7.296 0.001 . 56 . 11 ALA HA H 4.002 0.03 . 57 . 11 ALA HB H 1.204 0.001 . 58 . 12 PHE N N 115.122 0.2 . 59 . 12 PHE H H 8.031 0.239 . 60 . 12 PHE HA H 4.329 0.001 . 61 . 12 PHE HB2 H 2.615 0.099 . 62 . 12 PHE HB3 H 2.285 0.003 . 63 . 12 PHE HD1 H 6.907 0.001 . 64 . 12 PHE HE1 H 7.110 0.173 . 65 . 12 PHE HZ H 7.251 0.023 . 66 . 13 ARG N N 117.672 0.2 . 67 . 13 ARG H H 8.311 0.001 . 68 . 13 ARG HA H 3.649 0.005 . 69 . 13 ARG HB2 H 1.912 0.002 . 70 . 13 ARG HG2 H 1.838 0.001 . 71 . 13 ARG HD2 H 3.223 0.007 . 72 . 13 ARG HD3 H 3.062 0.001 . 73 . 14 ALA N N 119.849 0.2 . 74 . 14 ALA H H 7.061 0.001 . 75 . 14 ALA HA H 3.888 0.002 . 76 . 14 ALA HB H 1.093 0.001 . 77 . 15 PHE N N 113.221 0.2 . 78 . 15 PHE H H 7.365 0.012 . 79 . 15 PHE HA H 4.052 1.136 . 80 . 15 PHE HB2 H 3.303 0.003 . 81 . 15 PHE HB3 H 2.765 0.001 . 82 . 15 PHE HD1 H 7.311 0.001 . 83 . 15 PHE HE1 H 7.249 0.001 . 84 . 15 PHE HZ H 7.109 0.03 . 85 . 16 ASP N N 120.838 0.2 . 86 . 16 ASP H H 7.602 0.003 . 87 . 16 ASP HA H 5.017 0.001 . 88 . 16 ASP HB2 H 3.232 0.003 . 89 . 16 ASP HB3 H 2.410 0.03 . 90 . 17 GLN N N 123.938 0.2 . 91 . 17 GLN H H 8.415 0.002 . 92 . 17 GLN HA H 4.062 0.005 . 93 . 17 GLN HB2 H 2.139 0.005 . 94 . 17 GLN HB3 H 2.031 0.03 . 95 . 17 GLN HG2 H 2.419 0.005 . 96 . 17 GLN HG3 H 2.345 0.001 . 97 . 17 GLN HE21 H 7.595 0.001 . 98 . 17 GLN HE22 H 6.765 0.002 . 99 . 18 ASP N N 115.191 0.2 . 100 . 18 ASP H H 8.433 0.002 . 101 . 18 ASP HA H 4.625 0.03 . 102 . 18 ASP HB2 H 2.750 0.009 . 103 . 18 ASP HB3 H 2.637 0.002 . 104 . 19 GLY N N 110.038 0.2 . 105 . 19 GLY H H 7.764 0.002 . 106 . 19 GLY HA2 H 3.888 0.025 . 107 . 19 GLY HA3 H 3.491 0.607 . 108 . 20 ASP N N 120.326 0.2 . 109 . 20 ASP H H 8.729 0.001 . 110 . 20 ASP HA H 4.705 0.03 . 111 . 20 ASP HB2 H 3.039 0.007 . 112 . 20 ASP HB3 H 2.906 0.663 . 113 . 21 GLY H H 10.090 0.003 . 114 . 21 GLY HA2 H 3.861 0.003 . 115 . 21 GLY HA3 H 3.138 0.002 . 116 . 22 HIS N N 117.716 0.2 . 117 . 22 HIS H H 8.461 0.469 . 118 . 22 HIS HA H 5.737 0.001 . 119 . 22 HIS HB2 H 3.078 0.001 . 120 . 22 HIS HB3 H 2.638 0.004 . 121 . 22 HIS HD2 H 6.651 0.002 . 122 . 23 ILE N N 113.423 0.2 . 123 . 23 ILE H H 8.242 0.004 . 124 . 23 ILE HA H 5.076 0.002 . 125 . 23 ILE HB H 2.509 0.005 . 126 . 23 ILE HG12 H 0.982 0.694 . 127 . 23 ILE HG13 H 1.220 0.001 . 128 . 23 ILE HD1 H 0.822 0.002 . 129 . 24 THR N N 111.341 0.2 . 130 . 24 THR H H 8.941 0.03 . 131 . 24 THR HA H 4.655 0.03 . 132 . 24 THR HG2 H 1.222 0.002 . 133 . 25 VAL N N 118.942 0.2 . 134 . 25 VAL H H 8.478 0.002 . 135 . 25 VAL HA H 3.359 0.002 . 136 . 25 VAL HB H 1.916 0.006 . 137 . 25 VAL HG1 H 0.874 0.001 . 138 . 25 VAL HG2 H 0.813 0.03 . 139 . 26 ASP N N 118.053 0.2 . 140 . 26 ASP H H 7.999 0.001 . 141 . 26 ASP HA H 4.219 0.002 . 142 . 26 ASP HB2 H 2.496 0.007 . 143 . 26 ASP HB3 H 2.392 0.002 . 144 . 27 GLU N N 120.557 0.2 . 145 . 27 GLU H H 7.559 0.002 . 146 . 27 GLU HA H 3.064 0.003 . 147 . 27 GLU HB2 H 2.088 0.007 . 148 . 27 GLU HB3 H 0.954 0.001 . 149 . 27 GLU HG2 H 2.042 0.010 . 150 . 27 GLU HG3 H 1.797 0.001 . 151 . 28 LEU N N 121.070 0.2 . 152 . 28 LEU H H 8.139 0.001 . 153 . 28 LEU HA H 3.477 0.005 . 154 . 28 LEU HB2 H 1.671 0.001 . 155 . 28 LEU HB3 H 1.078 0.003 . 156 . 28 LEU HG H 0.331 0.002 . 157 . 28 LEU HD1 H 0.030 0.002 . 158 . 28 LEU HD2 H -0.232 0.002 . 159 . 29 ARG N N 117.235 0.2 . 160 . 29 ARG H H 8.230 0.002 . 161 . 29 ARG HA H 3.651 0.003 . 162 . 29 ARG HB2 H 1.835 0.001 . 163 . 29 ARG HB3 H 1.765 0.004 . 164 . 29 ARG HG2 H 1.363 0.003 . 165 . 29 ARG HD2 H 3.122 0.004 . 166 . 29 ARG HD3 H 3.078 0.001 . 167 . 29 ARG HE H 7.154 0.03 . 168 . 30 ARG N N 121.119 0.2 . 169 . 30 ARG H H 7.981 0.001 . 170 . 30 ARG HA H 3.938 0.03 . 171 . 30 ARG HB2 H 1.720 0.03 . 172 . 30 ARG HG2 H 1.593 0.03 . 173 . 30 ARG HD2 H 3.075 0.002 . 174 . 30 ARG HE H 7.241 0.03 . 175 . 31 ALA N N 123.665 0.2 . 176 . 31 ALA H H 8.713 0.002 . 177 . 31 ALA HA H 4.170 0.002 . 178 . 31 ALA HB H 1.529 0.004 . 179 . 32 MET N N 115.122 0.2 . 180 . 32 MET H H 8.121 0.002 . 181 . 32 MET HA H 4.240 0.006 . 182 . 32 MET HB2 H 2.108 0.203 . 183 . 32 MET HG2 H 2.734 0.003 . 184 . 32 MET HE H 2.048 0.003 . 185 . 33 ALA N N 122.256 0.2 . 186 . 33 ALA H H 8.016 0.001 . 187 . 33 ALA HA H 4.044 0.002 . 188 . 33 ALA HB H 1.469 0.002 . 189 . 34 GLY N N 105.921 0.2 . 190 . 34 GLY H H 7.978 0.003 . 191 . 34 GLY HA2 H 3.995 0.008 . 192 . 34 GLY HA3 H 3.907 0.03 . 193 . 35 LEU N N 119.412 0.2 . 194 . 35 LEU H H 7.121 0.002 . 195 . 35 LEU HA H 4.265 0.002 . 196 . 35 LEU HB2 H 1.682 0.008 . 197 . 35 LEU HB3 H 1.546 0.001 . 198 . 35 LEU HD1 H 0.718 0.008 . 199 . 35 LEU HD2 H 0.688 0.001 . 200 . 36 GLY N N 107.642 0.2 . 201 . 36 GLY H H 7.712 1.039 . 202 . 36 GLY HA2 H 3.966 0.03 . 203 . 36 GLY HA3 H 3.719 0.03 . 204 . 37 GLN N N 117.663 0.2 . 205 . 37 GLN H H 7.906 0.001 . 206 . 37 GLN HA H 4.468 0.002 . 207 . 37 GLN HG2 H 2.229 0.007 . 208 . 37 GLN HB2 H 2.092 0.001 . 209 . 37 GLN HB3 H 1.843 0.001 . 210 . 37 GLN HE21 H 7.473 0.001 . 211 . 37 GLN HE22 H 6.818 0.001 . 212 . 38 PRO HA H 4.308 0.003 . 213 . 38 PRO HB2 H 1.844 0.03 . 214 . 38 PRO HG2 H 1.908 0.03 . 215 . 38 PRO HD2 H 3.555 0.006 . 216 . 38 PRO HD3 H 3.500 0.003 . 217 . 39 LEU H H 7.968 0.03 . 218 . 39 LEU HA H 4.313 0.03 . 219 . 39 LEU HB2 H 2.171 0.03 . 220 . 39 LEU HD1 H 0.844 0.03 . 221 . 40 PRO HA H 4.388 0.001 . 222 . 40 PRO HB2 H 2.444 0.001 . 223 . 40 PRO HB3 H 1.858 0.001 . 224 . 40 PRO HG2 H 2.079 0.001 . 225 . 40 PRO HG3 H 1.984 0.001 . 226 . 40 PRO HD2 H 3.835 0.001 . 227 . 40 PRO HD3 H 3.576 0.001 . 228 . 41 GLN N N 124.751 0.2 . 229 . 41 GLN H H 8.875 0.03 . 230 . 41 GLN HA H 3.686 0.002 . 231 . 41 GLN HB2 H 2.142 0.001 . 232 . 41 GLN HB3 H 1.926 0.001 . 233 . 41 GLN HG2 H 2.344 0.001 . 234 . 41 GLN HE21 H 7.887 0.001 . 235 . 41 GLN HE22 H 6.670 0.001 . 236 . 42 GLU N N 115.791 0.2 . 237 . 42 GLU H H 9.380 0.03 . 238 . 42 GLU HA H 4.102 0.006 . 239 . 42 GLU HB2 H 1.967 0.03 . 240 . 42 GLU HG2 H 2.306 0.004 . 241 . 43 GLU N N 119.558 0.2 . 242 . 43 GLU H H 7.155 0.002 . 243 . 43 GLU HA H 4.124 0.001 . 244 . 43 GLU HB2 H 2.030 0.03 . 245 . 43 GLU HB3 H 1.956 0.001 . 246 . 43 GLU HG2 H 2.235 0.001 . 247 . 43 GLU HG3 H 2.172 0.03 . 248 . 44 LEU N N 121.187 0.2 . 249 . 44 LEU H H 7.918 0.002 . 250 . 44 LEU HA H 4.044 0.004 . 251 . 44 LEU HB2 H 1.859 0.001 . 252 . 44 LEU HB3 H 1.340 0.004 . 253 . 44 LEU HG H 1.606 0.005 . 254 . 44 LEU HD1 H 0.979 0.005 . 255 . 44 LEU HD2 H 0.889 0.005 . 256 . 45 ASP N N 117.924 0.2 . 257 . 45 ASP H H 8.764 0.001 . 258 . 45 ASP HA H 4.265 0.03 . 259 . 45 ASP HB2 H 2.632 0.009 . 260 . 45 ASP HB3 H 2.498 0.03 . 261 . 46 ALA N N 121.200 0.2 . 262 . 46 ALA H H 7.366 0.004 . 263 . 46 ALA HA H 4.012 0.003 . 264 . 46 ALA HB H 1.468 0.03 . 265 . 47 MET N N 117.517 0.2 . 266 . 47 MET H H 7.843 0.002 . 267 . 47 MET HA H 4.085 0.002 . 268 . 47 MET HB2 H 2.286 0.002 . 269 . 47 MET HB3 H 1.987 0.002 . 270 . 47 MET HG2 H 2.683 0.006 . 271 . 47 MET HG3 H 2.428 0.005 . 272 . 47 MET HE H 1.767 0.001 . 273 . 48 ILE N N 119.214 0.2 . 274 . 48 ILE H H 8.433 0.003 . 275 . 48 ILE HA H 3.578 0.002 . 276 . 48 ILE HB H 1.880 0.003 . 277 . 48 ILE HG2 H 0.734 0.001 . 278 . 48 ILE HG12 H 1.750 0.001 . 279 . 48 ILE HG13 H 0.812 0.002 . 280 . 48 ILE HD1 H 0.639 0.003 . 281 . 49 ARG N N 118.433 0.2 . 282 . 49 ARG H H 7.701 0.001 . 283 . 49 ARG HA H 4.047 0.001 . 284 . 49 ARG HB2 H 1.923 0.001 . 285 . 49 ARG HB3 H 1.782 0.03 . 286 . 49 ARG HG2 H 1.872 0.001 . 287 . 49 ARG HG3 H 1.581 0.001 . 288 . 49 ARG HD2 H 3.205 0.001 . 289 . 49 ARG HD3 H 3.158 0.001 . 290 . 50 GLU N N 115.858 0.2 . 291 . 50 GLU H H 7.339 0.003 . 292 . 50 GLU HA H 4.260 0.006 . 293 . 50 GLU HB2 H 2.172 0.001 . 294 . 50 GLU HB3 H 1.877 0.001 . 295 . 50 GLU HG2 H 2.308 0.004 . 296 . 50 GLU HG3 H 2.236 0.03 . 297 . 51 ALA N N 122.128 0.2 . 298 . 51 ALA H H 7.484 0.002 . 299 . 51 ALA HA H 4.283 0.002 . 300 . 51 ALA HB H 1.433 0.004 . 301 . 52 ASP N N 120.205 0.2 . 302 . 52 ASP H H 8.386 0.003 . 303 . 52 ASP HA H 4.670 0.002 . 304 . 52 ASP HB2 H 2.769 0.006 . 305 . 52 ASP HB3 H 2.547 0.003 . 306 . 53 VAL N N 121.559 0.2 . 307 . 53 VAL H H 7.828 0.001 . 308 . 53 VAL HA H 4.573 0.001 . 309 . 53 VAL HB H 1.865 0.007 . 310 . 53 VAL HG2 H 0.811 0.002 . 311 . 54 ASP N N 123.879 0.2 . 312 . 54 ASP H H 8.545 0.001 . 313 . 54 ASP HA H 5.081 1.158 . 314 . 54 ASP HB2 H 2.993 0.008 . 315 . 54 ASP HB3 H 2.514 0.003 . 316 . 55 GLN N N 116.273 0.2 . 317 . 55 GLN H H 8.294 0.002 . 318 . 55 GLN HA H 4.031 0.001 . 319 . 55 GLN HB2 H 2.073 0.03 . 320 . 55 GLN HB3 H 2.052 0.001 . 321 . 55 GLN HG2 H 2.292 0.002 . 322 . 56 ASP N N 118.646 0.2 . 323 . 56 ASP H H 7.879 0.934 . 324 . 56 ASP HA H 4.744 0.005 . 325 . 56 ASP HB2 H 2.706 0.004 . 326 . 56 ASP HB3 H 2.499 0.03 . 327 . 57 GLY HA2 H 4.053 0.03 . 328 . 57 GLY HA3 H 3.493 0.004 . 329 . 58 ARG N N 119.817 0.2 . 330 . 58 ARG H H 8.206 0.239 . 331 . 58 ARG HA H 4.237 0.906 . 332 . 58 ARG HB2 H 1.979 0.004 . 333 . 58 ARG HB3 H 1.661 0.906 . 334 . 58 ARG HG2 H 1.464 0.004 . 335 . 58 ARG HG3 H 1.210 0.003 . 336 . 58 ARG HD2 H 3.069 0.071 . 337 . 58 ARG HD3 H 2.950 0.004 . 338 . 58 ARG HE H 7.452 0.001 . 339 . 59 VAL N N 118.487 0.2 . 340 . 59 VAL H H 8.986 0.001 . 341 . 59 VAL HA H 4.359 0.002 . 342 . 59 VAL HB H 1.601 0.008 . 343 . 59 VAL HG1 H 0.548 0.078 . 344 . 59 VAL HG2 H 0.482 0.004 . 345 . 60 ASN N N 123.024 0.2 . 346 . 60 ASN H H 8.706 0.002 . 347 . 60 ASN HA H 4.170 0.004 . 348 . 60 ASN HB2 H 3.003 0.003 . 349 . 60 ASN HB3 H 2.345 0.002 . 350 . 60 ASN HD21 H 7.535 0.001 . 351 . 60 ASN HD22 H 7.012 0.001 . 352 . 61 TYR N N 125.207 0.2 . 353 . 61 TYR H H 7.431 0.002 . 354 . 61 TYR HA H 4.088 0.005 . 355 . 61 TYR HB2 H 2.955 0.002 . 356 . 61 TYR HB3 H 2.078 0.001 . 357 . 61 TYR HD1 H 6.780 0.002 . 358 . 61 TYR HE1 H 6.734 0.001 . 359 . 62 GLU N N 126.763 0.2 . 360 . 62 GLU H H 7.959 0.002 . 361 . 62 GLU HA H 4.187 0.003 . 362 . 62 GLU HB2 H 1.953 0.03 . 363 . 62 GLU HB3 H 1.860 0.001 . 364 . 62 GLU HG2 H 2.094 0.003 . 365 . 63 GLU N N 118.810 0.2 . 366 . 63 GLU H H 7.366 0.002 . 367 . 63 GLU HA H 4.007 0.006 . 368 . 63 GLU HB2 H 1.963 0.001 . 369 . 63 GLU HB3 H 1.844 0.001 . 370 . 63 GLU HG2 H 2.223 0.003 . 371 . 63 GLU HG3 H 2.155 0.03 . 372 . 64 PHE N N 120.197 0.2 . 373 . 64 PHE H H 7.839 0.003 . 374 . 64 PHE HA H 4.079 0.03 . 375 . 64 PHE HB2 H 2.921 0.002 . 376 . 64 PHE HB3 H 2.778 0.001 . 377 . 64 PHE HD1 H 6.975 0.002 . 378 . 64 PHE HE1 H 7.054 0.003 . 379 . 64 PHE HZ H 6.951 0.001 . 380 . 65 ALA N N 118.932 0.2 . 381 . 65 ALA H H 8.714 0.003 . 382 . 65 ALA HA H 4.042 0.005 . 383 . 65 ALA HB H 1.664 0.003 . 384 . 66 ARG N N 114.966 0.2 . 385 . 66 ARG H H 7.371 0.003 . 386 . 66 ARG HA H 3.911 0.032 . 387 . 66 ARG HB2 H 1.842 0.005 . 388 . 66 ARG HB3 H 1.781 0.001 . 389 . 66 ARG HG2 H 1.533 0.002 . 390 . 66 ARG HD2 H 3.134 0.005 . 391 . 67 MET N N 117.656 0.2 . 392 . 67 MET H H 7.633 0.03 . 393 . 67 MET HA H 4.001 0.001 . 394 . 67 MET HB2 H 1.954 0.03 . 395 . 67 MET HG2 H 2.559 0.003 . 396 . 67 MET HG3 H 2.343 0.001 . 397 . 68 LEU N N 118.709 0.2 . 398 . 68 LEU H H 7.709 0.003 . 399 . 68 LEU HA H 3.928 0.006 . 400 . 68 LEU HB2 H 1.686 0.005 . 401 . 68 LEU HB3 H 1.360 0.001 . 402 . 68 LEU HG H 1.487 0.001 . 403 . 68 LEU HD1 H 0.894 0.002 . 404 . 68 LEU HD2 H 0.758 0.036 . 405 . 69 ALA N N 120.127 0.2 . 406 . 69 ALA H H 7.733 0.001 . 407 . 69 ALA HA H 4.243 0.002 . 408 . 69 ALA HB H 1.344 0.001 . 409 . 70 GLN N N 117.989 0.2 . 410 . 70 GLN H H 7.622 0.002 . 411 . 70 GLN HA H 4.178 0.006 . 412 . 70 GLN HB2 H 2.079 0.03 . 413 . 70 GLN HB3 H 1.993 0.010 . 414 . 70 GLN HG2 H 2.356 0.003 . 415 . 70 GLN HE21 H 7.562 0.002 . 416 . 70 GLN HE22 H 6.760 0.004 . 417 . 71 GLU N N 126.766 0.2 . 418 . 71 GLU H H 7.952 0.001 . 419 . 71 GLU HA H 4.068 0.03 . 420 . 71 GLU HB2 H 1.822 0.001 . 421 . 71 GLU HG2 H 2.150 0.003 . stop_ save_