data_50215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments for the microtubule binding region of the kinetoplastid kinetochore protein KKT4 115-174 ; _BMRB_accession_number 50215 _BMRB_flat_file_name bmr50215.str _Entry_type original _Submission_date 2020-03-20 _Accession_date 2020-03-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; 1H, 13C and 15N resonance assignments for residues 115-174 of the microtubule binding region of the kinetoplastid kinetochore protein KKT4 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ludzia Patryk . . 2 Redfield Christina . . 3 Akiyoshi Bungo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 265 "13C chemical shifts" 218 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-18 update BMRB 'update entry citation' 2020-07-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 50228 'kinetoplastid kinetochore protein KKT4 145-232' 50229 'kinetoplastid kinetochore protein KKT4 115-343' stop_ _Original_release_date 2020-03-20 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1 H, 13 C and 15 N resonance assignments for the microtubule-binding domain of the kinetoplastid kinetochore protein KKT4 from Trypanosoma brucei ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32696260 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ludzia Patryk . . 2 Akiyoshi Bungo . . 3 Redfield Christina . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 309 _Page_last 315 _Year 2020 _Details . loop_ _Keyword KKT4 'NMR resonance assignments' Trypanosome kinetochore kinetoplastids stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name KKT4_115_174 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KKT4_115_174, monomer 1' $entity_1 'KKT4_115_174, monomer 2' $entity_1 stop_ _System_molecular_weight 14304.28 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'kinetochore protein' microtubule-binding stop_ _Database_query_date . _Details '14304.28 is the molecular mass of the dimer' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7152.14 _Mol_thiol_state 'not present' loop_ _Biological_function 'kinetoplastid kinetochore protein' microtubule-binding stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; SMKYGVVSVERYERLMARYK ELEKQSHRRQGKRSEPVVDT QRVLDLEEEVARLKRTIGHL QG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 113 SER 2 114 MET 3 115 LYS 4 116 TYR 5 117 GLY 6 118 VAL 7 119 VAL 8 120 SER 9 121 VAL 10 122 GLU 11 123 ARG 12 124 TYR 13 125 GLU 14 126 ARG 15 127 LEU 16 128 MET 17 129 ALA 18 130 ARG 19 131 TYR 20 132 LYS 21 133 GLU 22 134 LEU 23 135 GLU 24 136 LYS 25 137 GLN 26 138 SER 27 139 HIS 28 140 ARG 29 141 ARG 30 142 GLN 31 143 GLY 32 144 LYS 33 145 ARG 34 146 SER 35 147 GLU 36 148 PRO 37 149 VAL 38 150 VAL 39 151 ASP 40 152 THR 41 153 GLN 42 154 ARG 43 155 VAL 44 156 LEU 45 157 ASP 46 158 LEU 47 159 GLU 48 160 GLU 49 161 GLU 50 162 VAL 51 163 ALA 52 164 ARG 53 165 LEU 54 166 LYS 55 167 ARG 56 168 THR 57 169 ILE 58 170 GLY 59 171 HIS 60 172 LEU 61 173 GLN 62 174 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniProt A0A3L6L4L8 KKT4 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Trypanosoma brucei' 5691 Eukaryota . Trypanosoma brucei TREU927 Tb927.8.3680 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pRSF_Duet-1 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 $entity_1 0.35 mM [U-15N] HEPES 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.35 mM '[U-13C; U-15N]' HEPES 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 9.7 loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name hmsIST _Version v211_64b loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 750 _Details 'with TCI 5mm cryoprobe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 950 _Details 'with TCI 5mm cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_BEST_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D BEST TROSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_BT_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BT HNCA' _Sample_label $sample_2 save_ save_3D_BT_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BT HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_CBCACONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label $sample_2 save_ save_3D_(H)CC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.2 0.1 pH pressure 1 . atm temperature 293.15 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' ppm 0.0 internal direct . . . 1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.0 na indirect . . . 0.101329 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D BEST TROSY' '3D HBHA(CO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D BT HNCA' '3D BT HNCO' '3D HN(CA)CO' '2D 1H-13C HSQC aliphatic' '3D CBCACONH' '3D (H)CC(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'KKT4_115_174, monomer 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 1 114 2 MET HA H 4.443 0.007 1 2 114 2 MET HB2 H 1.956 0.011 2 3 114 2 MET HB3 H 1.967 0.010 2 4 114 2 MET HG2 H 2.489 0.007 2 5 114 2 MET HG3 H 2.495 0.000 2 6 114 2 MET HE H 2.050 0.000 1 7 114 2 MET CA C 55.559 0.032 1 8 114 2 MET CB C 32.875 0.038 1 9 114 2 MET CG C 31.977 0.028 1 10 114 2 MET CE C 17.009 0.000 1 11 115 3 LYS H H 8.336 0.002 1 12 115 3 LYS HA H 4.200 0.007 1 13 115 3 LYS HB2 H 1.606 0.007 2 14 115 3 LYS HB3 H 1.609 0.007 2 15 115 3 LYS HG2 H 1.181 0.004 2 16 115 3 LYS HG3 H 1.271 0.007 2 17 115 3 LYS HD2 H 1.580 0.007 2 18 115 3 LYS HD3 H 1.578 0.008 2 19 115 3 LYS HE2 H 2.938 0.030 2 20 115 3 LYS HE3 H 2.912 0.006 2 21 115 3 LYS C C 176.016 0.000 1 22 115 3 LYS CA C 56.467 0.034 1 23 115 3 LYS CB C 33.125 0.030 1 24 115 3 LYS CG C 24.685 0.023 1 25 115 3 LYS CD C 29.077 0.020 1 26 115 3 LYS CE C 42.092 0.014 1 27 115 3 LYS N N 122.868 0.029 1 28 116 4 TYR H H 8.169 0.006 1 29 116 4 TYR HA H 4.614 0.009 1 30 116 4 TYR HB2 H 3.126 0.012 2 31 116 4 TYR HB3 H 2.934 0.012 2 32 116 4 TYR HD1 H 7.134 0.003 1 33 116 4 TYR HD2 H 7.134 0.003 1 34 116 4 TYR HE1 H 6.814 0.001 1 35 116 4 TYR HE2 H 6.814 0.001 1 36 116 4 TYR C C 176.117 0.000 1 37 116 4 TYR CA C 57.701 0.058 1 38 116 4 TYR CB C 38.961 0.025 1 39 116 4 TYR CD1 C 133.226 0.000 1 40 116 4 TYR CD2 C 133.226 0.000 1 41 116 4 TYR CE1 C 118.191 0.000 1 42 116 4 TYR CE2 C 118.191 0.000 1 43 116 4 TYR N N 120.214 0.046 1 44 117 5 GLY H H 8.370 0.005 1 45 117 5 GLY HA2 H 3.992 0.006 2 46 117 5 GLY HA3 H 3.998 0.001 2 47 117 5 GLY C C 174.103 0.000 1 48 117 5 GLY CA C 45.342 0.023 1 49 117 5 GLY N N 109.799 0.033 1 50 118 6 VAL H H 8.007 0.004 1 51 118 6 VAL HA H 5.000 0.004 1 52 118 6 VAL HB H 2.045 0.006 1 53 118 6 VAL HG1 H 0.734 0.004 2 54 118 6 VAL HG2 H 0.809 0.004 2 55 118 6 VAL C C 175.111 0.010 1 56 118 6 VAL CA C 59.659 0.028 1 57 118 6 VAL CB C 36.143 0.037 1 58 118 6 VAL CG1 C 17.983 0.052 2 59 118 6 VAL CG2 C 21.771 0.000 2 60 118 6 VAL N N 114.373 0.026 1 61 119 7 VAL H H 8.988 0.004 1 62 119 7 VAL HA H 4.342 0.006 1 63 119 7 VAL HB H 1.724 0.003 1 64 119 7 VAL HG1 H 0.569 0.004 2 65 119 7 VAL HG2 H 0.535 0.007 2 66 119 7 VAL C C 174.432 0.000 1 67 119 7 VAL CA C 59.756 0.015 1 68 119 7 VAL CB C 35.097 0.000 1 69 119 7 VAL CG1 C 19.996 0.139 2 70 119 7 VAL CG2 C 20.966 0.010 2 71 119 7 VAL N N 118.167 0.051 1 72 120 8 SER H H 8.514 0.006 1 73 120 8 SER HA H 4.502 0.007 1 74 120 8 SER HB2 H 4.002 0.005 2 75 120 8 SER HB3 H 4.384 0.007 2 76 120 8 SER C C 175.463 0.000 1 77 120 8 SER CA C 58.277 0.064 1 78 120 8 SER CB C 64.185 0.057 1 79 120 8 SER N N 119.097 0.052 1 80 121 9 VAL H H 8.389 0.003 1 81 121 9 VAL HA H 3.785 0.006 1 82 121 9 VAL HB H 1.845 0.005 1 83 121 9 VAL HG1 H 0.950 0.001 2 84 121 9 VAL HG2 H 0.956 0.004 2 85 121 9 VAL C C 177.129 0.000 1 86 121 9 VAL CA C 65.986 0.021 1 87 121 9 VAL CB C 31.898 0.000 1 88 121 9 VAL CG1 C 20.861 0.000 2 89 121 9 VAL CG2 C 23.025 0.039 2 90 121 9 VAL N N 123.473 0.029 1 91 122 10 GLU H H 8.591 0.003 1 92 122 10 GLU HA H 4.096 0.012 1 93 122 10 GLU C C 178.913 0.000 1 94 122 10 GLU CA C 60.057 0.026 1 95 122 10 GLU CB C 29.104 0.000 1 96 122 10 GLU N N 120.289 0.021 1 97 123 11 ARG H H 7.788 0.004 1 98 123 11 ARG HA H 3.982 0.006 1 99 123 11 ARG C C 179.753 0.000 1 100 123 11 ARG CA C 59.503 0.079 1 101 123 11 ARG CB C 30.335 0.000 1 102 123 11 ARG N N 119.997 0.042 1 103 124 12 TYR H H 7.946 0.006 1 104 124 12 TYR HA H 4.190 0.002 1 105 124 12 TYR HB2 H 3.294 0.003 2 106 124 12 TYR HB3 H 2.910 0.003 2 107 124 12 TYR HD1 H 6.990 0.002 1 108 124 12 TYR HD2 H 6.990 0.002 1 109 124 12 TYR HE1 H 6.698 0.001 1 110 124 12 TYR HE2 H 6.698 0.001 1 111 124 12 TYR C C 176.309 0.000 1 112 124 12 TYR CA C 62.644 0.028 1 113 124 12 TYR CB C 39.506 0.051 1 114 124 12 TYR CD1 C 132.853 0.000 1 115 124 12 TYR CD2 C 132.853 0.000 1 116 124 12 TYR CE1 C 118.291 0.000 1 117 124 12 TYR CE2 C 118.291 0.000 1 118 124 12 TYR N N 121.733 0.019 1 119 125 13 GLU H H 9.380 0.004 1 120 125 13 GLU HA H 3.883 0.005 1 121 125 13 GLU C C 180.173 0.000 1 122 125 13 GLU CA C 59.410 0.005 1 123 125 13 GLU CB C 29.149 0.000 1 124 125 13 GLU N N 118.335 0.059 1 125 126 14 ARG H H 8.183 0.003 1 126 126 14 ARG HA H 4.146 0.007 1 127 126 14 ARG C C 178.872 0.039 1 128 126 14 ARG CA C 59.374 0.037 1 129 126 14 ARG CB C 30.210 0.000 1 130 126 14 ARG N N 121.057 0.086 1 131 127 15 LEU H H 7.427 0.003 1 132 127 15 LEU HA H 4.075 0.003 1 133 127 15 LEU HB2 H 1.882 0.000 2 134 127 15 LEU HB3 H 1.514 0.000 2 135 127 15 LEU HG H 1.141 0.000 1 136 127 15 LEU HD1 H 0.351 0.003 2 137 127 15 LEU HD2 H 0.510 0.005 2 138 127 15 LEU C C 178.129 0.000 1 139 127 15 LEU CA C 57.561 0.011 1 140 127 15 LEU CB C 40.581 0.011 1 141 127 15 LEU CG C 27.370 0.000 1 142 127 15 LEU CD1 C 26.249 0.000 2 143 127 15 LEU CD2 C 21.811 0.000 2 144 127 15 LEU N N 121.900 0.026 1 145 128 16 MET H H 8.568 0.004 1 146 128 16 MET HA H 4.246 0.003 1 147 128 16 MET HE H 1.995 0.000 1 148 128 16 MET C C 177.941 0.000 1 149 128 16 MET CA C 57.631 0.016 1 150 128 16 MET CE C 17.581 0.000 1 151 128 16 MET N N 119.858 0.040 1 152 129 17 ALA H H 8.155 0.004 1 153 129 17 ALA HA H 4.147 0.013 1 154 129 17 ALA HB H 1.519 0.007 1 155 129 17 ALA C C 181.108 0.000 1 156 129 17 ALA CA C 55.260 0.039 1 157 129 17 ALA CB C 17.757 0.006 1 158 129 17 ALA N N 121.502 0.070 1 159 130 18 ARG H H 7.751 0.003 1 160 130 18 ARG HA H 4.141 0.001 1 161 130 18 ARG C C 179.513 0.000 1 162 130 18 ARG CA C 59.217 0.106 1 163 130 18 ARG N N 119.466 0.060 1 164 131 19 TYR H H 9.067 0.004 1 165 131 19 TYR HA H 4.087 0.010 1 166 131 19 TYR HB2 H 3.543 0.006 2 167 131 19 TYR HB3 H 2.961 0.035 2 168 131 19 TYR HD1 H 6.913 0.001 1 169 131 19 TYR HD2 H 6.913 0.001 1 170 131 19 TYR HE1 H 6.618 0.001 1 171 131 19 TYR HE2 H 6.618 0.001 1 172 131 19 TYR C C 176.541 0.000 1 173 131 19 TYR CA C 62.639 0.074 1 174 131 19 TYR CB C 38.558 0.061 1 175 131 19 TYR CD1 C 132.361 0.000 1 176 131 19 TYR CD2 C 132.361 0.000 1 177 131 19 TYR CE1 C 118.428 0.000 1 178 131 19 TYR CE2 C 118.428 0.000 1 179 131 19 TYR N N 122.941 0.024 1 180 132 20 LYS H H 8.815 0.004 1 181 132 20 LYS HA H 3.978 0.000 1 182 132 20 LYS C C 179.829 0.000 1 183 132 20 LYS CA C 59.105 0.047 1 184 132 20 LYS CB C 31.912 0.000 1 185 132 20 LYS N N 118.538 0.014 1 186 133 21 GLU H H 7.794 0.002 1 187 133 21 GLU HA H 4.112 0.003 1 188 133 21 GLU HB2 H 2.133 0.000 1 189 133 21 GLU C C 178.568 0.000 1 190 133 21 GLU CA C 59.182 0.038 1 191 133 21 GLU CB C 29.512 0.000 1 192 133 21 GLU N N 119.393 0.057 1 193 134 22 LEU H H 7.819 0.004 1 194 134 22 LEU HA H 4.121 0.009 1 195 134 22 LEU HB2 H 1.634 0.007 2 196 134 22 LEU HB3 H 1.640 0.002 2 197 134 22 LEU HG H 1.366 0.004 1 198 134 22 LEU HD1 H 0.471 0.004 2 199 134 22 LEU HD2 H 0.739 0.006 2 200 134 22 LEU C C 179.786 0.000 1 201 134 22 LEU CA C 57.479 0.041 1 202 134 22 LEU CB C 41.423 0.050 1 203 134 22 LEU CG C 26.876 0.057 1 204 134 22 LEU CD1 C 25.060 0.086 2 205 134 22 LEU CD2 C 23.933 0.055 2 206 134 22 LEU N N 121.370 0.019 1 207 135 23 GLU H H 8.686 0.004 1 208 135 23 GLU HA H 4.103 0.000 1 209 135 23 GLU C C 178.660 0.000 1 210 135 23 GLU CA C 59.911 0.013 1 211 135 23 GLU CB C 29.921 0.000 1 212 135 23 GLU N N 121.937 0.017 1 213 136 24 LYS H H 7.738 0.003 1 214 136 24 LYS HA H 4.009 0.006 1 215 136 24 LYS C C 178.908 0.000 1 216 136 24 LYS CA C 59.061 0.014 1 217 136 24 LYS CB C 32.531 0.000 1 218 136 24 LYS N N 118.858 0.043 1 219 137 25 GLN H H 7.830 0.004 1 220 137 25 GLN HA H 4.124 0.006 1 221 137 25 GLN HE21 H 7.610 0.005 1 222 137 25 GLN HE22 H 6.852 0.005 1 223 137 25 GLN C C 177.799 0.000 1 224 137 25 GLN CA C 57.555 0.028 1 225 137 25 GLN CB C 28.434 0.000 1 226 137 25 GLN CG C 33.526 0.000 1 227 137 25 GLN N N 117.652 0.051 1 228 137 25 GLN NE2 N 112.003 0.020 1 229 138 26 SER H H 7.998 0.005 1 230 138 26 SER HA H 4.242 0.010 1 231 138 26 SER HB2 H 3.834 0.003 2 232 138 26 SER HB3 H 3.832 0.000 2 233 138 26 SER CA C 60.292 0.083 1 234 138 26 SER CB C 63.307 0.080 1 235 138 26 SER N N 115.051 0.012 1 236 139 27 HIS H H 7.858 0.005 1 237 139 27 HIS HA H 4.558 0.006 1 238 139 27 HIS HB2 H 3.173 0.012 2 239 139 27 HIS HB3 H 3.123 0.026 2 240 139 27 HIS C C 176.291 0.000 1 241 139 27 HIS CA C 57.042 0.049 1 242 139 27 HIS CB C 30.596 0.028 1 243 139 27 HIS N N 120.563 0.041 1 244 140 28 ARG H H 7.935 0.002 1 245 140 28 ARG HA H 4.268 0.002 1 246 140 28 ARG HB2 H 1.850 0.000 1 247 140 28 ARG HB3 H 1.850 0.000 1 248 140 28 ARG C C 176.730 0.000 1 249 140 28 ARG CA C 56.878 0.046 1 250 140 28 ARG CB C 30.624 0.000 1 251 140 28 ARG N N 120.588 0.030 1 252 141 29 ARG H H 8.248 0.006 1 253 141 29 ARG HA H 4.301 0.003 1 254 141 29 ARG HB2 H 1.855 0.000 1 255 141 29 ARG HB3 H 1.855 0.000 1 256 141 29 ARG C C 176.506 0.000 1 257 141 29 ARG CA C 56.488 0.000 1 258 141 29 ARG CB C 30.694 0.000 1 259 141 29 ARG N N 121.202 0.063 1 260 142 30 GLN H H 8.310 0.006 1 261 142 30 GLN HA H 4.303 0.003 1 262 142 30 GLN HB2 H 2.009 0.007 1 263 142 30 GLN HB3 H 2.009 0.007 1 264 142 30 GLN HG2 H 2.385 0.000 1 265 142 30 GLN HG3 H 2.385 0.000 1 266 142 30 GLN HE21 H 7.513 0.005 1 267 142 30 GLN HE22 H 6.885 0.005 1 268 142 30 GLN C C 176.506 0.000 1 269 142 30 GLN CA C 56.191 0.048 1 270 142 30 GLN CB C 29.531 0.030 1 271 142 30 GLN CG C 33.837 0.007 1 272 142 30 GLN N N 120.695 0.025 1 273 142 30 GLN NE2 N 112.453 0.020 1 274 143 31 GLY H H 8.378 0.004 1 275 143 31 GLY HA2 H 3.957 0.001 1 276 143 31 GLY HA3 H 3.957 0.001 1 277 143 31 GLY C C 173.975 0.000 1 278 143 31 GLY CA C 45.281 0.020 1 279 143 31 GLY N N 109.994 0.053 1 280 144 32 LYS H H 8.206 0.003 1 281 144 32 LYS HA H 4.309 0.005 1 282 144 32 LYS HB2 H 1.807 0.002 2 283 144 32 LYS HB3 H 1.744 0.043 2 284 144 32 LYS HE2 H 2.966 0.000 1 285 144 32 LYS HE3 H 2.966 0.000 1 286 144 32 LYS CA C 56.412 0.071 1 287 144 32 LYS CB C 33.142 0.041 1 288 144 32 LYS N N 121.134 0.089 1 289 145 33 ARG H H 8.468 0.006 1 290 145 33 ARG HA H 4.355 0.006 1 291 145 33 ARG HB2 H 1.796 0.021 2 292 145 33 ARG HB3 H 1.841 0.024 2 293 145 33 ARG HG2 H 1.619 0.002 1 294 145 33 ARG HG3 H 1.619 0.002 1 295 145 33 ARG HD2 H 3.185 0.006 1 296 145 33 ARG HD3 H 3.185 0.006 1 297 145 33 ARG CA C 56.200 0.040 1 298 145 33 ARG CB C 30.852 0.045 1 299 145 33 ARG CG C 27.158 0.051 1 300 145 33 ARG CD C 43.271 0.148 1 301 145 33 ARG N N 122.724 0.056 1 302 146 34 SER H H 8.400 0.005 1 303 146 34 SER HA H 4.428 0.006 1 304 146 34 SER HB2 H 3.832 0.005 2 305 146 34 SER HB3 H 3.827 0.001 2 306 146 34 SER C C 173.998 0.000 1 307 146 34 SER CA C 58.331 0.083 1 308 146 34 SER CB C 63.818 0.040 1 309 146 34 SER N N 117.463 0.033 1 310 147 35 GLU H H 8.346 0.002 1 311 147 35 GLU HA H 4.599 0.006 1 312 147 35 GLU HB2 H 2.034 0.001 2 313 147 35 GLU HB3 H 1.861 0.007 2 314 147 35 GLU HG2 H 2.276 0.008 1 315 147 35 GLU C C 174.292 0.000 1 316 147 35 GLU CA C 54.405 0.045 1 317 147 35 GLU CB C 29.593 0.107 1 318 147 35 GLU CG C 36.004 0.005 1 319 147 35 GLU N N 123.883 0.036 1 320 148 36 PRO HA H 4.433 0.011 1 321 148 36 PRO HB2 H 2.245 0.006 2 322 148 36 PRO HB3 H 1.848 0.007 2 323 148 36 PRO HG2 H 1.980 0.009 2 324 148 36 PRO HG3 H 2.000 0.016 2 325 148 36 PRO HD2 H 3.686 0.005 2 326 148 36 PRO HD3 H 3.786 0.006 2 327 148 36 PRO C C 176.680 0.000 1 328 148 36 PRO CA C 63.119 0.027 1 329 148 36 PRO CB C 32.125 0.067 1 330 148 36 PRO CG C 27.469 0.061 1 331 148 36 PRO CD C 50.625 0.004 1 332 149 37 VAL H H 8.339 0.004 1 333 149 37 VAL HA H 4.104 0.007 1 334 149 37 VAL HB H 2.037 0.013 1 335 149 37 VAL HG1 H 0.922 0.001 1 336 149 37 VAL HG2 H 0.922 0.001 1 337 149 37 VAL C C 176.216 0.029 1 338 149 37 VAL CA C 62.384 0.029 1 339 149 37 VAL CB C 32.801 0.000 1 340 149 37 VAL CG1 C 21.255 0.000 1 341 149 37 VAL CG2 C 21.255 0.000 1 342 149 37 VAL N N 121.138 0.067 1 343 150 38 VAL H H 8.280 0.003 1 344 150 38 VAL HA H 4.117 0.013 1 345 150 38 VAL HB H 2.041 0.018 1 346 150 38 VAL HG1 H 0.922 0.001 1 347 150 38 VAL HG2 H 0.922 0.001 1 348 150 38 VAL C C 175.631 0.015 1 349 150 38 VAL CA C 62.245 0.068 1 350 150 38 VAL CB C 32.872 0.071 1 351 150 38 VAL CG1 C 21.255 0.000 1 352 150 38 VAL CG2 C 21.255 0.000 1 353 150 38 VAL N N 124.159 0.158 1 354 151 39 ASP H H 8.390 0.004 1 355 151 39 ASP HA H 4.685 0.012 1 356 151 39 ASP HB2 H 2.652 0.022 2 357 151 39 ASP HB3 H 2.699 0.015 2 358 151 39 ASP C C 176.438 0.008 1 359 151 39 ASP CA C 54.104 0.042 1 360 151 39 ASP CB C 41.229 0.114 1 361 151 39 ASP N N 124.902 0.019 1 362 152 40 THR H H 8.053 0.004 1 363 152 40 THR HA H 3.955 0.015 1 364 152 40 THR HB H 4.237 0.006 1 365 152 40 THR HG2 H 1.236 0.003 1 366 152 40 THR C C 175.828 0.000 1 367 152 40 THR CA C 64.356 0.019 1 368 152 40 THR CB C 69.298 0.060 1 369 152 40 THR CG2 C 22.148 0.000 1 370 152 40 THR N N 115.499 0.028 1 371 153 41 GLN H H 8.410 0.002 1 372 153 41 GLN HA H 3.907 0.006 1 373 153 41 GLN HE21 H 7.951 0.005 1 374 153 41 GLN HE22 H 6.923 0.005 1 375 153 41 GLN C C 176.784 0.000 1 376 153 41 GLN CA C 58.028 0.019 1 377 153 41 GLN N N 121.801 0.079 1 378 153 41 GLN NE2 N 116.435 0.020 1 379 154 42 ARG H H 7.930 0.004 1 380 154 42 ARG HA H 4.165 0.007 1 381 154 42 ARG CA C 58.616 0.085 1 382 154 42 ARG N N 119.107 0.041 1 383 155 43 VAL H H 7.533 0.004 1 384 155 43 VAL HA H 3.488 0.015 1 385 155 43 VAL HB H 2.113 0.010 1 386 155 43 VAL HG1 H 0.934 0.005 2 387 155 43 VAL HG2 H 0.845 0.006 2 388 155 43 VAL C C 176.304 0.000 1 389 155 43 VAL CA C 67.062 0.024 1 390 155 43 VAL CB C 31.844 0.065 1 391 155 43 VAL CG1 C 23.933 0.017 1 392 155 43 VAL N N 117.659 0.026 1 393 156 44 LEU H H 7.743 0.010 1 394 156 44 LEU HA H 4.068 0.007 1 395 156 44 LEU HB2 H 1.869 0.001 2 396 156 44 LEU HB3 H 1.537 0.011 2 397 156 44 LEU C C 180.289 0.000 1 398 156 44 LEU CA C 58.107 0.067 1 399 156 44 LEU CB C 41.258 0.007 1 400 156 44 LEU N N 119.830 0.077 1 401 157 45 ASP H H 8.668 0.011 1 402 157 45 ASP HA H 4.382 0.008 1 403 157 45 ASP HB2 H 2.886 0.005 2 404 157 45 ASP HB3 H 2.663 0.010 2 405 157 45 ASP C C 180.204 0.017 1 406 157 45 ASP CA C 57.335 0.041 1 407 157 45 ASP CB C 39.962 0.082 1 408 157 45 ASP N N 120.254 0.064 1 409 158 46 LEU H H 8.247 0.003 1 410 158 46 LEU HA H 4.195 0.012 1 411 158 46 LEU HB2 H 1.343 0.007 2 412 158 46 LEU HB3 H 2.142 0.015 2 413 158 46 LEU C C 178.816 0.000 1 414 158 46 LEU CA C 57.960 0.128 1 415 158 46 LEU CB C 44.005 0.107 1 416 158 46 LEU N N 123.343 0.020 1 417 159 47 GLU H H 8.912 0.004 1 418 159 47 GLU HA H 3.905 0.004 1 419 159 47 GLU C C 180.781 0.000 1 420 159 47 GLU CA C 60.273 0.019 1 421 159 47 GLU CB C 29.602 0.000 1 422 159 47 GLU N N 119.794 0.050 1 423 160 48 GLU H H 8.212 0.001 1 424 160 48 GLU HA H 4.170 0.005 1 425 160 48 GLU HB2 H 2.177 0.000 1 426 160 48 GLU HB3 H 2.177 0.000 1 427 160 48 GLU C C 178.502 0.000 1 428 160 48 GLU CA C 59.224 0.092 1 429 160 48 GLU CB C 29.116 0.000 1 430 160 48 GLU N N 120.825 0.059 1 431 161 49 GLU H H 8.008 0.003 1 432 161 49 GLU HA H 4.191 0.007 1 433 161 49 GLU C C 178.516 0.000 1 434 161 49 GLU CA C 59.683 0.028 1 435 161 49 GLU N N 123.319 0.012 1 436 162 50 VAL H H 8.726 0.002 1 437 162 50 VAL HA H 3.418 0.004 1 438 162 50 VAL HB H 2.125 0.011 1 439 162 50 VAL HG1 H 0.896 0.005 2 440 162 50 VAL HG2 H 1.037 0.006 2 441 162 50 VAL C C 177.545 0.000 1 442 162 50 VAL CA C 67.608 0.030 1 443 162 50 VAL CB C 31.881 0.071 1 444 162 50 VAL CG1 C 21.366 0.000 2 445 162 50 VAL CG2 C 24.808 0.091 2 446 162 50 VAL N N 119.538 0.045 1 447 163 51 ALA H H 7.723 0.002 1 448 163 51 ALA HA H 4.035 0.016 1 449 163 51 ALA HB H 1.500 0.011 1 450 163 51 ALA C C 180.866 0.000 1 451 163 51 ALA CA C 55.397 0.032 1 452 163 51 ALA CB C 17.995 0.089 1 453 163 51 ALA N N 120.072 0.078 1 454 164 52 ARG H H 8.303 0.003 1 455 164 52 ARG HA H 3.972 0.001 1 456 164 52 ARG CA C 59.743 0.045 1 457 164 52 ARG N N 120.181 0.060 1 458 165 53 LEU H H 8.759 0.002 1 459 165 53 LEU HA H 4.052 0.011 1 460 165 53 LEU HB2 H 2.096 0.005 2 461 165 53 LEU HB3 H 1.285 0.000 2 462 165 53 LEU HD1 H 1.018 0.000 2 463 165 53 LEU HD2 H 0.828 0.000 2 464 165 53 LEU C C 179.627 0.000 1 465 165 53 LEU CA C 58.151 0.008 1 466 165 53 LEU CB C 42.288 0.088 1 467 165 53 LEU CD1 C 28.660 0.000 2 468 165 53 LEU CD2 C 22.803 0.000 2 469 165 53 LEU N N 122.356 0.026 1 470 166 54 LYS H H 8.668 0.002 1 471 166 54 LYS HA H 3.921 0.007 1 472 166 54 LYS HB2 H 1.899 0.003 1 473 166 54 LYS C C 180.171 0.000 1 474 166 54 LYS CA C 60.707 0.024 1 475 166 54 LYS CB C 32.368 0.120 1 476 166 54 LYS N N 118.736 0.050 1 477 167 55 ARG H H 7.889 0.002 1 478 167 55 ARG HA H 4.124 0.000 1 479 167 55 ARG C C 179.025 0.000 1 480 167 55 ARG CA C 59.503 0.053 1 481 167 55 ARG N N 120.537 0.062 1 482 168 56 THR H H 8.080 0.005 1 483 168 56 THR HA H 4.012 0.000 1 484 168 56 THR HB H 4.455 0.001 1 485 168 56 THR HG2 H 1.261 0.007 1 486 168 56 THR C C 176.184 0.000 1 487 168 56 THR CA C 66.775 0.034 1 488 168 56 THR CB C 68.814 0.000 1 489 168 56 THR CG2 C 21.599 0.000 1 490 168 56 THR N N 118.210 0.045 1 491 169 57 ILE H H 8.179 0.001 1 492 169 57 ILE HA H 3.559 0.003 1 493 169 57 ILE HB H 1.812 0.005 1 494 169 57 ILE HG2 H 0.838 0.005 1 495 169 57 ILE HD1 H 0.939 0.000 1 496 169 57 ILE CA C 65.667 0.034 1 497 169 57 ILE CB C 38.454 0.025 1 498 169 57 ILE CG2 C 17.154 0.063 1 499 169 57 ILE CD1 C 14.942 0.000 1 500 169 57 ILE N N 121.862 0.023 1 501 170 58 GLY H H 7.959 0.004 1 502 170 58 GLY HA2 H 3.886 0.005 1 503 170 58 GLY HA3 H 3.886 0.005 1 504 170 58 GLY C C 175.936 0.000 1 505 170 58 GLY CA C 46.744 0.034 1 506 170 58 GLY N N 106.565 0.024 1 507 171 59 HIS H H 7.858 0.003 1 508 171 59 HIS HA H 4.596 0.006 1 509 171 59 HIS HB2 H 3.271 0.008 2 510 171 59 HIS HB3 H 3.224 0.007 2 511 171 59 HIS C C 177.014 0.000 1 512 171 59 HIS CA C 57.781 0.046 1 513 171 59 HIS CB C 30.431 0.014 1 514 171 59 HIS N N 119.781 0.050 1 515 172 60 LEU H H 8.021 0.003 1 516 172 60 LEU HA H 4.242 0.007 1 517 172 60 LEU HB2 H 1.840 0.009 2 518 172 60 LEU HB3 H 1.525 0.005 2 519 172 60 LEU HD1 H 0.872 0.005 2 520 172 60 LEU HD2 H 0.864 0.000 2 521 172 60 LEU C C 177.848 0.035 1 522 172 60 LEU CA C 56.032 0.105 1 523 172 60 LEU CB C 43.112 0.074 1 524 172 60 LEU CD1 C 26.517 0.000 2 525 172 60 LEU CD2 C 23.145 0.000 2 526 172 60 LEU N N 120.304 0.031 1 527 173 61 GLN H H 8.109 0.005 1 528 173 61 GLN HA H 4.312 0.006 1 529 173 61 GLN HB2 H 2.145 0.018 2 530 173 61 GLN HB3 H 2.129 0.007 2 531 173 61 GLN HG2 H 2.365 0.003 2 532 173 61 GLN HG3 H 2.458 0.000 2 533 173 61 GLN HE21 H 7.411 0.005 1 534 173 61 GLN HE22 H 6.787 0.005 1 535 173 61 GLN C C 175.597 0.039 1 536 173 61 GLN CA C 56.279 0.082 1 537 173 61 GLN CB C 29.559 0.032 1 538 173 61 GLN CG C 34.323 0.015 1 539 173 61 GLN N N 118.355 0.058 1 540 173 61 GLN NE2 N 111.805 0.020 1 541 174 62 GLY H H 7.782 0.003 1 542 174 62 GLY HA2 H 3.754 0.009 2 543 174 62 GLY HA3 H 3.772 0.009 2 544 174 62 GLY C C 179.019 0.000 1 545 174 62 GLY CA C 46.284 0.037 1 546 174 62 GLY N N 115.117 0.026 1 stop_ save_