data_26724 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift assignments for the C-terminal domain of Tetrahymena Tcb2 in the presence of calcium ; _BMRB_accession_number 26724 _BMRB_flat_file_name bmr26724.str _Entry_type original _Submission_date 2015-12-28 _Accession_date 2015-12-28 _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 Kilpatrick Adina M. . 2 Gurrola Theodore . . 3 Fowler 'C. Andrew' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 569 "13C chemical shifts" 457 "15N chemical shifts" 106 "T1 relaxation values" 90 "T2 relaxation values" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-08 update author 'update entry citation' 2016-07-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26723 'C-terminal domain of Tetrahymena Tcb2 in the absence of calcium' stop_ _Original_release_date 2016-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side-chain chemical shift assignments for the C-terminal domain of Tcb2, a cytoskeletal calcium-binding protein from Tetrahymena thermophila ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27155947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kilpatrick Adina M. . 2 Gurrola Theodore . . 3 Sterner Robert C. . 4 Sleister Heidi M. . 5 Honts Jerry E. . 6 Fowler 'C. Andrew' . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2016 _Details . loop_ _Keyword Tetrahymena 'calcium-binding protein' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title ; Solution NMR Structures of the C-domain of Tetrahymena Cytoskeletal Protein Tcb2 Reveal Distinct Calcium-Induced Structural Rearrangements ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27155947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kilpatrick Adina M. . 2 Honts Jerry E. . 3 Sleister Heidi M. . 4 Fowler 'C. Andrew' . . stop_ _Journal_abbreviation Proteins _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year 2016 _Details . loop_ _Keyword Tetrahymena 'calcium-binding protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Tcb2-C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tcb2-C $Tcb2-C 'CALCIUM ION_1' $entity_CA 'CALCIUM ION_2' $entity_CA stop_ _System_molecular_weight 11563 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Calcium-binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tcb2-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tcb2-C _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; SSKPKYNPEVEAKLDVARRL FKRYDKDGSGQLQDDEIAGL LKDTYAEMGMSNFTPTKEDV KIWLQMADTNSDGSVSLEEY EDLIIKSLQKAGIRVEKQSL VF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 117 SER 2 118 SER 3 119 LYS 4 120 PRO 5 121 LYS 6 122 TYR 7 123 ASN 8 124 PRO 9 125 GLU 10 126 VAL 11 127 GLU 12 128 ALA 13 129 LYS 14 130 LEU 15 131 ASP 16 132 VAL 17 133 ALA 18 134 ARG 19 135 ARG 20 136 LEU 21 137 PHE 22 138 LYS 23 139 ARG 24 140 TYR 25 141 ASP 26 142 LYS 27 143 ASP 28 144 GLY 29 145 SER 30 146 GLY 31 147 GLN 32 148 LEU 33 149 GLN 34 150 ASP 35 151 ASP 36 152 GLU 37 153 ILE 38 154 ALA 39 155 GLY 40 156 LEU 41 157 LEU 42 158 LYS 43 159 ASP 44 160 THR 45 161 TYR 46 162 ALA 47 163 GLU 48 164 MET 49 165 GLY 50 166 MET 51 167 SER 52 168 ASN 53 169 PHE 54 170 THR 55 171 PRO 56 172 THR 57 173 LYS 58 174 GLU 59 175 ASP 60 176 VAL 61 177 LYS 62 178 ILE 63 179 TRP 64 180 LEU 65 181 GLN 66 182 MET 67 183 ALA 68 184 ASP 69 185 THR 70 186 ASN 71 187 SER 72 188 ASP 73 189 GLY 74 190 SER 75 191 VAL 76 192 SER 77 193 LEU 78 194 GLU 79 195 GLU 80 196 TYR 81 197 GLU 82 198 ASP 83 199 LEU 84 200 ILE 85 201 ILE 86 202 LYS 87 203 SER 88 204 LEU 89 205 GLN 90 206 LYS 91 207 ALA 92 208 GLY 93 209 ILE 94 210 ARG 95 211 VAL 96 212 GLU 97 213 LYS 98 214 GLN 99 215 SER 100 216 LEU 101 217 VAL 102 218 PHE 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 NCBI P09226.2 '25 kDa calcium-binding protein, TCBP-25' . . . . . NCBI XP_001007754.3 '25 kDa calcium-binding protein [Tetrahymena thermophila SB210]' . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tcb2-C 'Tetrahymena thermophila' 5911 Eukaryota . Tetrahymena thermophila 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 $Tcb2-C 'recombinant technology' . Escherichia coli BL21(DE3) 'pJ411: T7 promoter, inducible' 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 $Tcb2-C 0.75 mM 0.7 0.8 '[U-98% 13C; U-98% 15N]' TRIS 25 mM . . 'natural abundance' 'potassium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 5 mM . . 'natural abundance' EGTA 1 mM . . 'natural abundance' 'calcium chloride' 5 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Tcb2-C 0.75 mM 0.7 0.8 '[U-98% 13C; U-98% 15N]' TRIS 25 mM . . 'natural abundance' 'potassium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 5 mM . . 'natural abundance' EGTA 1 mM . . 'natural abundance' 'calcium chloride' 5 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Tcb2-C 0.75 mM 0.7 0.8 '[U-98% 15N]' TRIS 25 mM . . 'natural abundance' 'potassium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 5 mM . . 'natural abundance' EGTA 1 mM . . 'natural abundance' 'calcium chloride' 5 mM . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Tcb2-C 1.1 mM 1 1.2 'natural abundance' TRIS 25 mM . . 'natural abundance' 'potassium chloride' 50 mM . . 'natural abundance' 'magnesium chloride' 5 mM . . 'natural abundance' EGTA 1 mM . . 'natural abundance' 'calcium chloride' 5 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CccpNmr_Analysis _Saveframe_category software _Name CccpNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HACACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACACO' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_Heteronuclear_NOE_ratio_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'Heteronuclear NOE ratio' _Sample_label $sample_1 save_ save_T1_experiments_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 experiments' _Sample_label $sample_1 save_ save_T2_experiments_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 experiments' _Sample_label $sample_1 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' 0.05 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 water C 13 protons ppm 4.773 na indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D H(CCO)NH' '2D 1H-13C HMQC' '3D HCCH-TOCSY' '3D HACACO' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Tcb2-C _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 1 118 2 SER HA H 4.525 0.003 1 2 118 2 SER HB2 H 3.845 0.002 1 3 118 2 SER C C 173.753 0.022 1 4 118 2 SER CA C 58.096 0.016 1 5 118 2 SER CB C 63.705 0.069 1 6 119 3 LYS H H 8.366 0.001 1 7 119 3 LYS HA H 4.593 0.002 1 8 119 3 LYS HB2 H 1.810 0.004 2 9 119 3 LYS HB3 H 1.690 0.005 2 10 119 3 LYS HG2 H 1.476 0.004 1 11 119 3 LYS HD2 H 1.700 0.001 1 12 119 3 LYS HE2 H 2.994 0.001 1 13 119 3 LYS C C 174.270 0.000 1 14 119 3 LYS CA C 54.199 0.032 1 15 119 3 LYS CB C 32.443 0.058 1 16 119 3 LYS CG C 24.559 0.041 1 17 119 3 LYS CD C 29.041 0.006 1 18 119 3 LYS CE C 41.912 0.012 1 19 119 3 LYS N N 124.478 0.004 1 20 120 4 PRO HA H 4.310 0.003 1 21 120 4 PRO HB2 H 2.083 0.010 2 22 120 4 PRO HB3 H 1.629 0.013 2 23 120 4 PRO HG2 H 1.941 0.002 1 24 120 4 PRO HD2 H 3.792 0.003 2 25 120 4 PRO HD3 H 3.616 0.004 2 26 120 4 PRO C C 175.600 0.014 1 27 120 4 PRO CA C 62.909 0.019 1 28 120 4 PRO CB C 32.263 0.047 1 29 120 4 PRO CG C 27.306 0.046 1 30 120 4 PRO CD C 50.635 0.025 1 31 121 5 LYS H H 8.217 0.001 1 32 121 5 LYS HA H 4.262 0.003 1 33 121 5 LYS HB2 H 1.614 0.009 2 34 121 5 LYS HB3 H 1.541 0.005 2 35 121 5 LYS HG2 H 1.363 0.004 2 36 121 5 LYS HG3 H 1.291 0.001 2 37 121 5 LYS HD2 H 1.618 0.003 1 38 121 5 LYS HE2 H 2.949 0.002 1 39 121 5 LYS C C 175.975 0.057 1 40 121 5 LYS CA C 55.614 0.072 1 41 121 5 LYS CB C 34.281 0.053 1 42 121 5 LYS CG C 25.057 0.099 1 43 121 5 LYS CD C 29.053 0.051 1 44 121 5 LYS CE C 41.888 0.048 1 45 121 5 LYS N N 121.214 0.002 1 46 122 6 TYR H H 8.959 0.001 1 47 122 6 TYR HA H 5.102 0.004 1 48 122 6 TYR HB2 H 3.233 0.003 2 49 122 6 TYR HB3 H 2.705 0.003 2 50 122 6 TYR HD1 H 7.020 0.003 1 51 122 6 TYR HD2 H 7.020 0.003 1 52 122 6 TYR HE1 H 6.611 0.002 1 53 122 6 TYR HE2 H 6.611 0.002 1 54 122 6 TYR C C 174.498 0.038 1 55 122 6 TYR CA C 57.051 0.054 1 56 122 6 TYR CB C 41.082 0.038 1 57 122 6 TYR CD1 C 133.239 0.024 1 58 122 6 TYR CD2 C 133.239 0.024 1 59 122 6 TYR CE1 C 117.527 0.042 1 60 122 6 TYR CE2 C 117.527 0.042 1 61 122 6 TYR N N 121.098 0.002 1 62 123 7 ASN H H 8.897 0.001 1 63 123 7 ASN HA H 4.738 0.007 1 64 123 7 ASN HB2 H 2.930 0.002 2 65 123 7 ASN HB3 H 3.109 0.011 2 66 123 7 ASN HD21 H 7.762 0.001 1 67 123 7 ASN HD22 H 7.077 0.002 1 68 123 7 ASN C C 174.114 0.000 1 69 123 7 ASN CA C 52.586 0.056 1 70 123 7 ASN CB C 35.751 0.036 1 71 123 7 ASN N N 116.410 0.021 1 72 123 7 ASN ND2 N 114.731 0.003 1 73 124 8 PRO HA H 4.270 0.003 1 74 124 8 PRO HB2 H 2.440 0.007 2 75 124 8 PRO HB3 H 2.010 0.008 2 76 124 8 PRO HG2 H 2.223 0.004 2 77 124 8 PRO HG3 H 2.141 0.005 2 78 124 8 PRO HD2 H 3.901 0.005 1 79 124 8 PRO C C 178.781 0.041 1 80 124 8 PRO CA C 66.416 0.010 1 81 124 8 PRO CB C 32.224 0.043 1 82 124 8 PRO CG C 27.820 0.023 1 83 124 8 PRO CD C 50.745 0.010 1 84 125 9 GLU H H 9.270 0.001 1 85 125 9 GLU HA H 4.107 0.004 1 86 125 9 GLU HB2 H 2.047 0.006 1 87 125 9 GLU HG2 H 2.381 0.004 1 88 125 9 GLU C C 178.924 0.022 1 89 125 9 GLU CA C 59.800 0.002 1 90 125 9 GLU CB C 28.900 0.000 1 91 125 9 GLU N N 118.362 0.011 1 92 126 10 VAL H H 7.587 0.002 1 93 126 10 VAL HA H 3.520 0.003 1 94 126 10 VAL HB H 2.170 0.005 1 95 126 10 VAL HG1 H 0.498 0.003 2 96 126 10 VAL HG2 H 1.084 0.003 2 97 126 10 VAL C C 177.947 0.027 1 98 126 10 VAL CA C 65.485 0.034 1 99 126 10 VAL CB C 32.122 0.024 1 100 126 10 VAL CG1 C 21.610 0.014 2 101 126 10 VAL CG2 C 24.246 0.034 2 102 126 10 VAL N N 120.407 0.012 1 103 127 11 GLU H H 8.427 0.001 1 104 127 11 GLU HA H 3.975 0.002 1 105 127 11 GLU HB2 H 2.002 0.006 1 106 127 11 GLU HG2 H 2.280 0.001 1 107 127 11 GLU C C 178.574 0.016 1 108 127 11 GLU CA C 59.545 0.033 1 109 127 11 GLU CB C 29.050 0.000 1 110 127 11 GLU CG C 36.265 0.000 1 111 127 11 GLU N N 120.068 0.009 1 112 128 12 ALA H H 8.040 0.002 1 113 128 12 ALA HA H 4.280 0.003 1 114 128 12 ALA HB H 1.525 0.003 1 115 128 12 ALA C C 180.930 0.047 1 116 128 12 ALA CA C 55.178 0.050 1 117 128 12 ALA CB C 17.926 0.074 1 118 128 12 ALA N N 119.156 0.009 1 119 129 13 LYS H H 7.186 0.001 1 120 129 13 LYS HA H 4.122 0.008 1 121 129 13 LYS HB2 H 2.015 0.001 2 122 129 13 LYS HB3 H 1.833 0.012 2 123 129 13 LYS HG2 H 1.527 0.005 2 124 129 13 LYS HG3 H 1.632 0.003 2 125 129 13 LYS HE2 H 2.960 0.006 1 126 129 13 LYS C C 180.047 0.033 1 127 129 13 LYS CA C 58.458 0.005 1 128 129 13 LYS CB C 32.194 0.055 1 129 129 13 LYS CG C 25.009 0.026 1 130 129 13 LYS CE C 41.988 0.027 1 131 129 13 LYS N N 117.823 0.020 1 132 130 14 LEU H H 8.576 0.001 1 133 130 14 LEU HA H 4.040 0.002 1 134 130 14 LEU HB2 H 1.179 0.007 2 135 130 14 LEU HB3 H 1.986 0.007 2 136 130 14 LEU HG H 1.543 0.003 1 137 130 14 LEU HD1 H 0.673 0.005 2 138 130 14 LEU HD2 H 0.721 0.004 2 139 130 14 LEU C C 178.755 0.043 1 140 130 14 LEU CA C 57.437 0.007 1 141 130 14 LEU CB C 40.919 0.049 1 142 130 14 LEU CG C 26.608 0.020 1 143 130 14 LEU CD1 C 22.372 0.058 2 144 130 14 LEU CD2 C 26.211 0.071 2 145 130 14 LEU N N 121.673 0.031 1 146 131 15 ASP H H 8.610 0.001 1 147 131 15 ASP HA H 4.558 0.004 1 148 131 15 ASP HB2 H 2.904 0.014 2 149 131 15 ASP HB3 H 2.731 0.007 2 150 131 15 ASP C C 179.202 0.032 1 151 131 15 ASP CA C 58.078 0.024 1 152 131 15 ASP CB C 40.641 0.037 1 153 131 15 ASP N N 120.383 0.010 1 154 132 16 VAL H H 7.298 0.001 1 155 132 16 VAL HA H 3.650 0.006 1 156 132 16 VAL HB H 2.290 0.002 1 157 132 16 VAL HG1 H 1.045 0.003 2 158 132 16 VAL HG2 H 1.181 0.002 2 159 132 16 VAL C C 178.103 0.032 1 160 132 16 VAL CA C 66.713 0.026 1 161 132 16 VAL CB C 31.888 0.019 1 162 132 16 VAL CG1 C 21.165 0.031 2 163 132 16 VAL CG2 C 22.560 0.039 2 164 132 16 VAL N N 119.613 0.021 1 165 133 17 ALA H H 7.778 0.003 1 166 133 17 ALA HA H 4.404 0.009 1 167 133 17 ALA HB H 1.516 0.009 1 168 133 17 ALA C C 179.707 0.002 1 169 133 17 ALA CA C 55.245 0.080 1 170 133 17 ALA CB C 18.189 0.036 1 171 133 17 ALA N N 122.809 0.016 1 172 134 18 ARG H H 9.097 0.001 1 173 134 18 ARG HA H 4.070 0.004 1 174 134 18 ARG HB2 H 1.974 0.003 2 175 134 18 ARG HB3 H 2.037 0.001 2 176 134 18 ARG HG2 H 1.887 0.009 1 177 134 18 ARG HD2 H 3.155 0.003 2 178 134 18 ARG HD3 H 3.192 0.005 2 179 134 18 ARG C C 179.224 0.026 1 180 134 18 ARG CA C 60.094 0.131 1 181 134 18 ARG CB C 30.222 0.047 1 182 134 18 ARG CG C 29.014 0.133 1 183 134 18 ARG CD C 43.588 0.023 1 184 134 18 ARG N N 118.442 0.023 1 185 135 19 ARG H H 7.750 0.001 1 186 135 19 ARG HA H 4.130 0.006 1 187 135 19 ARG HB2 H 2.049 0.009 2 188 135 19 ARG HB3 H 1.992 0.006 2 189 135 19 ARG HG2 H 1.923 0.005 2 190 135 19 ARG HG3 H 1.654 0.005 2 191 135 19 ARG HD2 H 3.315 0.003 2 192 135 19 ARG HD3 H 3.210 0.004 2 193 135 19 ARG C C 179.549 0.023 1 194 135 19 ARG CA C 59.695 0.046 1 195 135 19 ARG CB C 30.204 0.021 1 196 135 19 ARG CG C 28.283 0.042 1 197 135 19 ARG CD C 43.649 0.071 1 198 135 19 ARG N N 119.529 0.001 1 199 136 20 LEU H H 8.406 0.004 1 200 136 20 LEU HA H 4.107 0.003 1 201 136 20 LEU HB2 H 1.829 0.004 2 202 136 20 LEU HB3 H 2.179 0.003 2 203 136 20 LEU HG H 1.905 0.002 1 204 136 20 LEU HD1 H 1.013 0.003 2 205 136 20 LEU HD2 H 1.066 0.001 2 206 136 20 LEU C C 178.357 0.039 1 207 136 20 LEU CA C 58.210 0.062 1 208 136 20 LEU CB C 41.893 0.036 1 209 136 20 LEU CG C 27.247 0.025 1 210 136 20 LEU CD1 C 24.067 0.034 2 211 136 20 LEU CD2 C 25.514 0.024 2 212 136 20 LEU N N 122.936 0.020 1 213 137 21 PHE H H 8.940 0.000 1 214 137 21 PHE HA H 3.648 0.005 1 215 137 21 PHE HB2 H 3.152 0.004 2 216 137 21 PHE HB3 H 3.393 0.003 2 217 137 21 PHE HD1 H 6.920 0.003 1 218 137 21 PHE HD2 H 6.920 0.003 1 219 137 21 PHE HE1 H 7.070 0.003 1 220 137 21 PHE HE2 H 7.070 0.003 1 221 137 21 PHE HZ H 7.227 0.003 1 222 137 21 PHE C C 176.851 0.091 1 223 137 21 PHE CA C 62.576 0.064 1 224 137 21 PHE CB C 39.866 0.056 1 225 137 21 PHE CD1 C 131.870 0.048 1 226 137 21 PHE CD2 C 131.870 0.048 1 227 137 21 PHE CE1 C 131.184 0.116 1 228 137 21 PHE CE2 C 131.184 0.116 1 229 137 21 PHE CZ C 130.015 0.033 1 230 137 21 PHE N N 120.064 0.003 1 231 138 22 LYS H H 7.717 0.001 1 232 138 22 LYS HA H 4.090 0.004 1 233 138 22 LYS HB2 H 2.017 0.003 1 234 138 22 LYS HG2 H 1.663 0.005 2 235 138 22 LYS HG3 H 1.791 0.004 2 236 138 22 LYS HD2 H 1.799 0.003 1 237 138 22 LYS HE2 H 3.042 0.003 1 238 138 22 LYS C C 178.433 0.015 1 239 138 22 LYS CA C 59.127 0.037 1 240 138 22 LYS CB C 32.581 0.019 1 241 138 22 LYS CG C 25.699 0.057 1 242 138 22 LYS CD C 29.267 0.046 1 243 138 22 LYS CE C 42.069 0.033 1 244 138 22 LYS N N 114.835 0.013 1 245 139 23 ARG H H 7.620 0.001 1 246 139 23 ARG HA H 3.845 0.002 1 247 139 23 ARG HB2 H 1.773 0.003 1 248 139 23 ARG HG2 H 1.343 0.003 2 249 139 23 ARG HG3 H 0.821 0.004 2 250 139 23 ARG HD2 H 2.937 0.002 1 251 139 23 ARG C C 177.659 0.039 1 252 139 23 ARG CA C 58.535 0.052 1 253 139 23 ARG CB C 29.907 0.078 1 254 139 23 ARG CG C 26.616 0.060 1 255 139 23 ARG CD C 43.734 0.041 1 256 139 23 ARG N N 118.180 0.004 1 257 140 24 TYR H H 7.563 0.001 1 258 140 24 TYR HA H 4.315 0.003 1 259 140 24 TYR HB2 H 2.259 0.007 2 260 140 24 TYR HB3 H 3.236 0.002 2 261 140 24 TYR HD1 H 7.260 0.004 1 262 140 24 TYR HD2 H 7.260 0.004 1 263 140 24 TYR HE1 H 6.747 0.002 1 264 140 24 TYR HE2 H 6.747 0.002 1 265 140 24 TYR C C 176.117 0.029 1 266 140 24 TYR CA C 60.581 0.037 1 267 140 24 TYR CB C 38.075 0.024 1 268 140 24 TYR CD1 C 132.980 0.050 1 269 140 24 TYR CD2 C 132.980 0.050 1 270 140 24 TYR CE1 C 117.467 0.042 1 271 140 24 TYR CE2 C 117.467 0.042 1 272 140 24 TYR N N 114.554 0.028 1 273 141 25 ASP H H 7.851 0.000 1 274 141 25 ASP HA H 4.644 0.007 1 275 141 25 ASP HB2 H 1.832 0.004 2 276 141 25 ASP HB3 H 2.692 0.008 2 277 141 25 ASP C C 177.965 0.057 1 278 141 25 ASP CA C 52.412 0.014 1 279 141 25 ASP CB C 37.977 0.067 1 280 141 25 ASP N N 121.812 0.002 1 281 142 26 LYS H H 7.928 0.005 1 282 142 26 LYS HA H 3.958 0.003 1 283 142 26 LYS HB2 H 1.937 0.003 1 284 142 26 LYS HG2 H 1.580 0.015 2 285 142 26 LYS HG3 H 1.547 0.003 2 286 142 26 LYS HD2 H 1.776 0.007 1 287 142 26 LYS HE2 H 3.056 0.003 1 288 142 26 LYS C C 177.339 0.066 1 289 142 26 LYS CA C 59.152 0.059 1 290 142 26 LYS CB C 32.800 0.088 1 291 142 26 LYS CG C 24.990 0.042 1 292 142 26 LYS CD C 28.952 0.002 1 293 142 26 LYS CE C 41.904 0.000 1 294 142 26 LYS N N 125.324 0.019 1 295 143 27 ASP H H 7.993 0.002 1 296 143 27 ASP HA H 4.669 0.003 1 297 143 27 ASP HB2 H 2.722 0.002 2 298 143 27 ASP HB3 H 3.135 0.002 2 299 143 27 ASP C C 177.467 0.009 1 300 143 27 ASP CA C 52.428 0.063 1 301 143 27 ASP CB C 39.737 0.021 1 302 143 27 ASP N N 114.349 0.029 1 303 144 28 GLY H H 8.158 0.000 1 304 144 28 GLY HA2 H 3.882 0.013 2 305 144 28 GLY HA3 H 3.781 0.011 2 306 144 28 GLY C C 175.330 0.000 1 307 144 28 GLY CA C 46.726 0.050 1 308 144 28 GLY N N 109.359 0.001 1 309 145 29 SER H H 8.296 0.001 1 310 145 29 SER HA H 4.284 0.001 1 311 145 29 SER HB2 H 4.249 0.003 2 312 145 29 SER HB3 H 3.898 0.004 2 313 145 29 SER C C 175.670 0.097 1 314 145 29 SER CA C 59.580 0.040 1 315 145 29 SER CB C 64.722 0.016 1 316 145 29 SER N N 116.120 0.003 1 317 146 30 GLY H H 11.167 0.000 1 318 146 30 GLY HA2 H 3.704 0.012 2 319 146 30 GLY HA3 H 4.449 0.010 2 320 146 30 GLY C C 173.029 0.000 1 321 146 30 GLY CA C 45.074 0.059 1 322 146 30 GLY N N 116.509 0.002 1 323 147 31 GLN H H 7.728 0.001 1 324 147 31 GLN HA H 5.104 0.004 1 325 147 31 GLN HB2 H 1.847 0.001 1 326 147 31 GLN HG2 H 2.347 0.007 2 327 147 31 GLN HG3 H 2.158 0.009 2 328 147 31 GLN HE21 H 7.457 0.001 1 329 147 31 GLN HE22 H 6.647 0.001 1 330 147 31 GLN C C 175.198 0.000 1 331 147 31 GLN CA C 53.206 0.037 1 332 147 31 GLN CB C 31.741 0.002 1 333 147 31 GLN CG C 32.507 0.054 1 334 147 31 GLN N N 114.827 0.000 1 335 147 31 GLN NE2 N 109.828 0.001 1 336 148 32 LEU H H 10.054 0.006 1 337 148 32 LEU HA H 5.304 0.005 1 338 148 32 LEU HB2 H 1.187 0.006 2 339 148 32 LEU HB3 H 1.826 0.010 2 340 148 32 LEU HG H 1.319 0.007 1 341 148 32 LEU HD1 H 0.104 0.004 2 342 148 32 LEU HD2 H 0.413 0.002 2 343 148 32 LEU C C 176.781 0.034 1 344 148 32 LEU CA C 53.269 0.028 1 345 148 32 LEU CB C 42.834 0.029 1 346 148 32 LEU CG C 26.012 0.048 1 347 148 32 LEU CD1 C 22.194 0.038 2 348 148 32 LEU CD2 C 26.542 0.074 2 349 148 32 LEU N N 127.371 0.003 1 350 149 33 GLN H H 8.470 0.001 1 351 149 33 GLN HA H 4.898 0.004 1 352 149 33 GLN HB2 H 2.303 0.003 2 353 149 33 GLN HB3 H 2.068 0.002 2 354 149 33 GLN HG2 H 2.434 0.004 2 355 149 33 GLN HG3 H 2.292 0.003 2 356 149 33 GLN HE21 H 7.685 0.000 1 357 149 33 GLN HE22 H 6.969 0.000 1 358 149 33 GLN C C 176.355 0.055 1 359 149 33 GLN CA C 54.211 0.024 1 360 149 33 GLN CB C 31.748 0.062 1 361 149 33 GLN CG C 34.598 0.052 1 362 149 33 GLN N N 121.488 0.001 1 363 149 33 GLN NE2 N 113.184 0.003 1 364 150 34 ASP H H 8.991 0.000 1 365 150 34 ASP HA H 4.087 0.003 1 366 150 34 ASP HB2 H 2.767 0.002 1 367 150 34 ASP C C 176.911 0.072 1 368 150 34 ASP CA C 58.140 0.024 1 369 150 34 ASP CB C 40.398 0.041 1 370 150 34 ASP N N 120.185 0.001 1 371 151 35 ASP H H 8.828 0.001 1 372 151 35 ASP HA H 4.395 0.004 1 373 151 35 ASP HB2 H 2.747 0.002 1 374 151 35 ASP C C 178.248 0.032 1 375 151 35 ASP CA C 56.600 0.030 1 376 151 35 ASP CB C 39.857 0.043 1 377 151 35 ASP N N 119.094 0.012 1 378 152 36 GLU H H 7.976 0.000 1 379 152 36 GLU HA H 4.356 0.004 1 380 152 36 GLU HB2 H 2.335 0.008 1 381 152 36 GLU HG2 H 2.701 0.004 2 382 152 36 GLU HG3 H 2.437 0.002 2 383 152 36 GLU C C 178.523 0.051 1 384 152 36 GLU CA C 57.886 0.010 1 385 152 36 GLU CB C 30.747 0.060 1 386 152 36 GLU CG C 36.785 0.013 1 387 152 36 GLU N N 121.134 0.004 1 388 153 37 ILE H H 7.684 0.002 1 389 153 37 ILE HA H 3.161 0.003 1 390 153 37 ILE HB H 1.863 0.003 1 391 153 37 ILE HG12 H 1.591 0.005 2 392 153 37 ILE HG13 H 0.816 0.003 2 393 153 37 ILE HG2 H 0.642 0.004 1 394 153 37 ILE HD1 H 1.008 0.003 1 395 153 37 ILE C C 176.710 0.007 1 396 153 37 ILE CA C 64.495 0.044 1 397 153 37 ILE CB C 38.029 0.037 1 398 153 37 ILE CG1 C 30.484 0.032 1 399 153 37 ILE CG2 C 18.927 0.040 1 400 153 37 ILE CD1 C 14.555 0.050 1 401 153 37 ILE N N 118.236 0.020 1 402 154 38 ALA H H 7.809 0.001 1 403 154 38 ALA HA H 3.586 0.004 1 404 154 38 ALA HB H 1.378 0.003 1 405 154 38 ALA C C 179.539 0.084 1 406 154 38 ALA CA C 55.957 0.037 1 407 154 38 ALA CB C 17.545 0.053 1 408 154 38 ALA N N 120.643 0.014 1 409 155 39 GLY H H 7.560 0.003 1 410 155 39 GLY HA2 H 3.630 0.008 1 411 155 39 GLY C C 174.505 0.000 1 412 155 39 GLY CA C 47.021 0.035 1 413 155 39 GLY N N 103.968 0.001 1 414 156 40 LEU H H 6.753 0.002 1 415 156 40 LEU HA H 3.015 0.005 1 416 156 40 LEU HB2 H 0.782 0.009 2 417 156 40 LEU HB3 H 1.261 0.005 2 418 156 40 LEU HG H 1.060 0.006 1 419 156 40 LEU HD1 H 0.157 0.003 2 420 156 40 LEU HD2 H 0.465 0.006 2 421 156 40 LEU C C 180.158 0.047 1 422 156 40 LEU CA C 58.130 0.038 1 423 156 40 LEU CB C 41.554 0.038 1 424 156 40 LEU CG C 26.777 0.023 1 425 156 40 LEU CD1 C 25.199 0.042 2 426 156 40 LEU CD2 C 25.378 0.045 2 427 156 40 LEU N N 124.305 0.025 1 428 157 41 LEU H H 8.420 0.001 1 429 157 41 LEU HA H 3.588 0.004 1 430 157 41 LEU HB2 H 1.139 0.018 2 431 157 41 LEU HB3 H 1.376 0.005 2 432 157 41 LEU HG H 1.168 0.006 1 433 157 41 LEU HD1 H 0.173 0.010 2 434 157 41 LEU HD2 H 0.408 0.004 2 435 157 41 LEU C C 178.133 0.049 1 436 157 41 LEU CA C 57.372 0.031 1 437 157 41 LEU CB C 41.562 0.079 1 438 157 41 LEU CG C 26.218 0.034 1 439 157 41 LEU CD1 C 21.624 0.041 2 440 157 41 LEU CD2 C 25.014 0.070 2 441 157 41 LEU N N 120.810 0.003 1 442 158 42 LYS H H 7.892 0.001 1 443 158 42 LYS HA H 3.947 0.005 1 444 158 42 LYS HB2 H 2.063 0.003 2 445 158 42 LYS HB3 H 1.828 0.005 2 446 158 42 LYS HG2 H 1.679 0.003 2 447 158 42 LYS HG3 H 1.550 0.003 2 448 158 42 LYS HD2 H 1.777 0.003 1 449 158 42 LYS HE2 H 3.041 0.006 1 450 158 42 LYS C C 178.921 0.080 1 451 158 42 LYS CA C 60.505 0.042 1 452 158 42 LYS CB C 32.287 0.053 1 453 158 42 LYS CG C 24.953 0.044 1 454 158 42 LYS CD C 29.102 0.002 1 455 158 42 LYS CE C 41.987 0.013 1 456 158 42 LYS N N 119.405 0.003 1 457 159 43 ASP H H 7.628 0.001 1 458 159 43 ASP HA H 4.556 0.002 1 459 159 43 ASP HB2 H 2.825 0.003 2 460 159 43 ASP HB3 H 2.771 0.008 2 461 159 43 ASP C C 178.531 0.027 1 462 159 43 ASP CA C 56.928 0.033 1 463 159 43 ASP CB C 40.727 0.021 1 464 159 43 ASP N N 119.063 0.003 1 465 160 44 THR H H 8.232 0.001 1 466 160 44 THR HA H 3.980 0.006 1 467 160 44 THR HB H 4.237 0.006 1 468 160 44 THR HG2 H 1.156 0.003 1 469 160 44 THR C C 176.582 0.024 1 470 160 44 THR CA C 66.536 0.035 1 471 160 44 THR CB C 68.827 0.050 1 472 160 44 THR CG2 C 20.803 0.050 1 473 160 44 THR N N 116.197 0.011 1 474 161 45 TYR H H 8.420 0.001 1 475 161 45 TYR HA H 4.208 0.002 1 476 161 45 TYR HB2 H 3.052 0.003 1 477 161 45 TYR HD1 H 6.911 0.002 1 478 161 45 TYR HD2 H 6.911 0.002 1 479 161 45 TYR HE1 H 6.442 0.006 1 480 161 45 TYR HE2 H 6.442 0.006 1 481 161 45 TYR C C 178.505 0.004 1 482 161 45 TYR CA C 61.101 0.018 1 483 161 45 TYR CB C 36.687 0.021 1 484 161 45 TYR CD1 C 132.174 0.103 1 485 161 45 TYR CD2 C 132.174 0.103 1 486 161 45 TYR CE1 C 117.308 0.049 1 487 161 45 TYR CE2 C 117.308 0.049 1 488 161 45 TYR N N 121.480 0.009 1 489 162 46 ALA H H 8.033 0.001 1 490 162 46 ALA HA H 4.032 0.002 1 491 162 46 ALA HB H 1.625 0.002 1 492 162 46 ALA C C 181.407 0.035 1 493 162 46 ALA CA C 55.392 0.017 1 494 162 46 ALA CB C 17.836 0.048 1 495 162 46 ALA N N 123.254 0.001 1 496 163 47 GLU H H 8.044 0.001 1 497 163 47 GLU HA H 4.126 0.003 1 498 163 47 GLU HB2 H 2.187 0.002 1 499 163 47 GLU HG2 H 2.386 0.001 1 500 163 47 GLU C C 177.712 0.047 1 501 163 47 GLU CA C 58.342 0.058 1 502 163 47 GLU CB C 29.354 0.006 1 503 163 47 GLU CG C 36.258 0.040 1 504 163 47 GLU N N 119.624 0.001 1 505 164 48 MET H H 7.528 0.001 1 506 164 48 MET HA H 4.489 0.004 1 507 164 48 MET HB2 H 2.251 0.010 2 508 164 48 MET HB3 H 2.116 0.007 2 509 164 48 MET HG2 H 2.662 0.004 2 510 164 48 MET HG3 H 2.581 0.002 2 511 164 48 MET HE H 1.872 0.002 1 512 164 48 MET C C 176.078 0.008 1 513 164 48 MET CA C 55.476 0.027 1 514 164 48 MET CB C 33.179 0.022 1 515 164 48 MET CG C 31.943 0.036 1 516 164 48 MET CE C 16.786 0.031 1 517 164 48 MET N N 115.918 0.016 1 518 165 49 GLY H H 7.864 0.004 1 519 165 49 GLY HA2 H 4.266 0.011 2 520 165 49 GLY HA3 H 3.832 0.009 2 521 165 49 GLY C C 174.673 0.000 1 522 165 49 GLY CA C 45.506 0.028 1 523 165 49 GLY N N 106.976 0.000 1 524 166 50 MET H H 8.088 0.000 1 525 166 50 MET HA H 4.728 0.004 1 526 166 50 MET HB2 H 2.105 0.001 2 527 166 50 MET HB3 H 1.932 0.003 2 528 166 50 MET HG2 H 2.434 0.000 2 529 166 50 MET HG3 H 2.362 0.006 2 530 166 50 MET HE H 1.824 0.001 1 531 166 50 MET C C 175.817 0.060 1 532 166 50 MET CA C 54.525 0.059 1 533 166 50 MET CB C 32.664 0.019 1 534 166 50 MET CG C 31.996 0.021 1 535 166 50 MET CE C 17.176 0.043 1 536 166 50 MET N N 121.040 0.025 1 537 167 51 SER H H 8.238 0.001 1 538 167 51 SER HA H 4.293 0.002 1 539 167 51 SER HB2 H 3.899 0.001 1 540 167 51 SER C C 174.276 0.102 1 541 167 51 SER CA C 59.649 0.045 1 542 167 51 SER CB C 63.458 0.033 1 543 167 51 SER N N 116.850 0.015 1 544 168 52 ASN H H 8.690 0.000 1 545 168 52 ASN HA H 4.638 0.003 1 546 168 52 ASN HB2 H 2.713 0.004 2 547 168 52 ASN HB3 H 2.844 0.006 2 548 168 52 ASN HD21 H 7.569 0.001 1 549 168 52 ASN HD22 H 6.865 0.001 1 550 168 52 ASN C C 174.182 0.045 1 551 168 52 ASN CA C 53.229 0.016 1 552 168 52 ASN CB C 37.873 0.017 1 553 168 52 ASN N N 118.778 0.013 1 554 168 52 ASN ND2 N 113.025 0.001 1 555 169 53 PHE H H 7.902 0.001 1 556 169 53 PHE HA H 4.555 0.001 1 557 169 53 PHE HB2 H 2.950 0.005 2 558 169 53 PHE HB3 H 2.881 0.003 2 559 169 53 PHE HD1 H 6.874 0.003 1 560 169 53 PHE HD2 H 6.874 0.003 1 561 169 53 PHE HE1 H 6.951 0.004 1 562 169 53 PHE HE2 H 6.951 0.004 1 563 169 53 PHE HZ H 7.016 0.001 1 564 169 53 PHE C C 174.524 0.009 1 565 169 53 PHE CA C 57.583 0.030 1 566 169 53 PHE CB C 40.518 0.049 1 567 169 53 PHE CD1 C 131.511 0.083 1 568 169 53 PHE CD2 C 131.511 0.083 1 569 169 53 PHE CE1 C 130.796 0.106 1 570 169 53 PHE CE2 C 130.796 0.106 1 571 169 53 PHE CZ C 129.534 0.032 1 572 169 53 PHE N N 121.110 0.012 1 573 170 54 THR H H 7.942 0.003 1 574 170 54 THR HA H 4.392 0.003 1 575 170 54 THR HB H 3.832 0.003 1 576 170 54 THR HG2 H 1.066 0.003 1 577 170 54 THR C C 171.451 0.000 1 578 170 54 THR CA C 58.659 0.050 1 579 170 54 THR CB C 70.111 0.013 1 580 170 54 THR CG2 C 20.894 0.091 1 581 170 54 THR N N 122.640 0.000 1 582 171 55 PRO HA H 4.434 0.002 1 583 171 55 PRO HB2 H 1.839 0.007 2 584 171 55 PRO HB3 H 2.053 0.010 2 585 171 55 PRO HG2 H 1.782 0.012 2 586 171 55 PRO HG3 H 2.045 0.004 2 587 171 55 PRO HD2 H 3.321 0.001 2 588 171 55 PRO HD3 H 3.664 0.004 2 589 171 55 PRO C C 176.919 0.002 1 590 171 55 PRO CA C 62.089 0.012 1 591 171 55 PRO CB C 32.123 0.077 1 592 171 55 PRO CG C 26.963 0.053 1 593 171 55 PRO CD C 50.618 0.015 1 594 172 56 THR H H 9.481 0.002 1 595 172 56 THR HA H 4.537 0.001 1 596 172 56 THR HB H 4.744 0.001 1 597 172 56 THR HG2 H 1.347 0.003 1 598 172 56 THR C C 175.739 0.006 1 599 172 56 THR CA C 60.143 0.020 1 600 172 56 THR CB C 72.161 0.024 1 601 172 56 THR CG2 C 21.591 0.041 1 602 172 56 THR N N 115.441 0.002 1 603 173 57 LYS H H 8.818 0.001 1 604 173 57 LYS HA H 3.991 0.005 1 605 173 57 LYS HB2 H 1.921 0.008 2 606 173 57 LYS HB3 H 1.843 0.009 2 607 173 57 LYS HG2 H 1.567 0.008 2 608 173 57 LYS HG3 H 1.504 0.006 2 609 173 57 LYS HD2 H 1.725 0.006 1 610 173 57 LYS HE2 H 3.032 0.005 1 611 173 57 LYS C C 179.179 0.032 1 612 173 57 LYS CA C 59.576 0.041 1 613 173 57 LYS CB C 31.878 0.036 1 614 173 57 LYS CG C 24.987 0.022 1 615 173 57 LYS CD C 29.047 0.033 1 616 173 57 LYS CE C 41.862 0.022 1 617 173 57 LYS N N 119.755 0.007 1 618 174 58 GLU H H 8.233 0.001 1 619 174 58 GLU HA H 4.079 0.003 1 620 174 58 GLU HB2 H 1.966 0.008 2 621 174 58 GLU HB3 H 2.035 0.005 2 622 174 58 GLU HG2 H 2.393 0.005 2 623 174 58 GLU HG3 H 2.292 0.006 2 624 174 58 GLU C C 178.023 0.040 1 625 174 58 GLU CA C 59.803 0.008 1 626 174 58 GLU CB C 28.990 0.063 1 627 174 58 GLU CG C 36.689 0.028 1 628 174 58 GLU N N 119.612 0.003 1 629 175 59 ASP H H 7.716 0.001 1 630 175 59 ASP HA H 4.437 0.002 1 631 175 59 ASP HB2 H 2.990 0.002 2 632 175 59 ASP HB3 H 2.699 0.001 2 633 175 59 ASP C C 179.324 0.054 1 634 175 59 ASP CA C 57.856 0.027 1 635 175 59 ASP CB C 41.124 0.076 1 636 175 59 ASP N N 119.813 0.002 1 637 176 60 VAL H H 7.805 0.000 1 638 176 60 VAL HA H 3.496 0.004 1 639 176 60 VAL HB H 2.229 0.002 1 640 176 60 VAL HG1 H 1.020 0.003 2 641 176 60 VAL HG2 H 0.918 0.003 2 642 176 60 VAL C C 176.530 0.048 1 643 176 60 VAL CA C 66.859 0.039 1 644 176 60 VAL CB C 31.699 0.001 1 645 176 60 VAL CG1 C 20.902 0.032 2 646 176 60 VAL CG2 C 22.456 0.029 2 647 176 60 VAL N N 119.981 0.013 1 648 177 61 LYS H H 7.903 0.000 1 649 177 61 LYS HA H 4.060 0.006 1 650 177 61 LYS HB2 H 2.000 0.006 1 651 177 61 LYS HG2 H 1.613 0.002 2 652 177 61 LYS HG3 H 1.469 0.001 2 653 177 61 LYS HD2 H 1.724 0.005 1 654 177 61 LYS HE2 H 2.965 0.002 1 655 177 61 LYS C C 179.214 0.034 1 656 177 61 LYS CA C 59.676 0.026 1 657 177 61 LYS CB C 32.344 0.083 1 658 177 61 LYS CG C 24.848 0.035 1 659 177 61 LYS CD C 29.009 0.067 1 660 177 61 LYS CE C 41.814 0.009 1 661 177 61 LYS N N 119.336 0.003 1 662 178 62 ILE H H 8.268 0.001 1 663 178 62 ILE HA H 3.806 0.005 1 664 178 62 ILE HB H 2.032 0.007 1 665 178 62 ILE HG12 H 1.768 0.007 2 666 178 62 ILE HG13 H 1.290 0.006 2 667 178 62 ILE HG2 H 1.005 0.007 1 668 178 62 ILE HD1 H 0.908 0.004 1 669 178 62 ILE C C 178.150 0.042 1 670 178 62 ILE CA C 64.486 0.051 1 671 178 62 ILE CB C 38.092 0.033 1 672 178 62 ILE CG1 C 29.440 0.064 1 673 178 62 ILE CG2 C 17.236 0.026 1 674 178 62 ILE CD1 C 12.899 0.021 1 675 178 62 ILE N N 119.738 0.001 1 676 179 63 TRP H H 7.939 0.004 1 677 179 63 TRP HA H 4.163 0.005 1 678 179 63 TRP HB2 H 3.398 0.009 2 679 179 63 TRP HB3 H 3.320 0.006 2 680 179 63 TRP HD1 H 7.311 0.003 1 681 179 63 TRP HE1 H 10.160 0.001 1 682 179 63 TRP HE3 H 7.245 0.005 1 683 179 63 TRP HZ2 H 7.351 0.003 1 684 179 63 TRP HZ3 H 6.696 0.004 1 685 179 63 TRP HH2 H 6.707 0.004 1 686 179 63 TRP C C 178.647 0.060 1 687 179 63 TRP CA C 62.931 0.020 1 688 179 63 TRP CB C 29.695 0.040 1 689 179 63 TRP CD1 C 127.875 0.022 1 690 179 63 TRP CE3 C 120.066 0.092 1 691 179 63 TRP CZ2 C 114.164 0.028 1 692 179 63 TRP CZ3 C 120.742 0.090 1 693 179 63 TRP CH2 C 122.363 0.033 1 694 179 63 TRP N N 122.875 0.007 1 695 179 63 TRP NE1 N 128.968 0.004 1 696 180 64 LEU H H 9.029 0.001 1 697 180 64 LEU HA H 3.838 0.004 1 698 180 64 LEU HB2 H 2.037 0.001 2 699 180 64 LEU HB3 H 1.881 0.002 2 700 180 64 LEU HG H 1.735 0.003 1 701 180 64 LEU HD1 H 0.933 0.005 2 702 180 64 LEU HD2 H 0.903 0.003 2 703 180 64 LEU C C 178.184 0.070 1 704 180 64 LEU CA C 59.250 0.079 1 705 180 64 LEU CB C 42.386 0.038 1 706 180 64 LEU CG C 27.708 0.044 1 707 180 64 LEU CD1 C 25.262 0.014 2 708 180 64 LEU CD2 C 24.951 0.000 2 709 180 64 LEU N N 119.076 0.006 1 710 181 65 GLN H H 8.244 0.000 1 711 181 65 GLN HA H 3.986 0.005 1 712 181 65 GLN HB2 H 2.233 0.003 2 713 181 65 GLN HB3 H 2.119 0.003 2 714 181 65 GLN HG2 H 2.423 0.004 2 715 181 65 GLN HG3 H 2.615 0.002 2 716 181 65 GLN HE21 H 7.451 0.001 1 717 181 65 GLN HE22 H 6.803 0.000 1 718 181 65 GLN C C 178.243 0.035 1 719 181 65 GLN CA C 58.607 0.024 1 720 181 65 GLN CB C 28.159 0.061 1 721 181 65 GLN CG C 34.385 0.040 1 722 181 65 GLN N N 115.899 0.005 1 723 181 65 GLN NE2 N 110.942 0.002 1 724 182 66 MET H H 7.504 0.001 1 725 182 66 MET HA H 4.119 0.008 1 726 182 66 MET HB2 H 2.014 0.005 2 727 182 66 MET HB3 H 1.955 0.005 2 728 182 66 MET HG2 H 2.419 0.004 2 729 182 66 MET HG3 H 2.566 0.002 2 730 182 66 MET HE H 1.960 0.002 1 731 182 66 MET C C 176.960 0.004 1 732 182 66 MET CA C 57.370 0.069 1 733 182 66 MET CB C 32.652 0.095 1 734 182 66 MET CG C 31.398 0.067 1 735 182 66 MET CE C 16.594 0.026 1 736 182 66 MET N N 116.437 0.006 1 737 183 67 ALA H H 7.783 0.002 1 738 183 67 ALA HA H 4.059 0.006 1 739 183 67 ALA HB H 0.626 0.005 1 740 183 67 ALA C C 178.706 0.000 1 741 183 67 ALA CA C 52.846 0.037 1 742 183 67 ALA CB C 20.689 0.035 1 743 183 67 ALA N N 119.734 0.014 1 744 184 68 ASP H H 8.486 0.000 1 745 184 68 ASP HA H 4.708 0.004 1 746 184 68 ASP HB2 H 2.379 0.003 2 747 184 68 ASP HB3 H 2.982 0.004 2 748 184 68 ASP C C 177.478 0.020 1 749 184 68 ASP CA C 53.080 0.037 1 750 184 68 ASP CB C 39.563 0.073 1 751 184 68 ASP N N 116.274 0.005 1 752 185 69 THR H H 8.356 0.001 1 753 185 69 THR HA H 4.024 0.003 1 754 185 69 THR HB H 4.284 0.002 1 755 185 69 THR HG2 H 1.266 0.001 1 756 185 69 THR C C 176.152 0.011 1 757 185 69 THR CA C 64.585 0.046 1 758 185 69 THR CB C 68.761 0.019 1 759 185 69 THR CG2 C 22.469 0.026 1 760 185 69 THR N N 120.827 0.030 1 761 186 70 ASN H H 8.151 0.001 1 762 186 70 ASN HA H 4.914 0.001 1 763 186 70 ASN HB2 H 3.305 0.003 2 764 186 70 ASN HB3 H 2.897 0.005 2 765 186 70 ASN HD21 H 7.934 0.001 1 766 186 70 ASN HD22 H 6.559 0.001 1 767 186 70 ASN C C 174.685 0.016 1 768 186 70 ASN CA C 51.614 0.003 1 769 186 70 ASN CB C 36.913 0.025 1 770 186 70 ASN N N 116.782 0.005 1 771 186 70 ASN ND2 N 112.243 0.002 1 772 187 71 SER H H 7.757 0.001 1 773 187 71 SER HA H 4.072 0.001 1 774 187 71 SER HB2 H 4.118 0.001 2 775 187 71 SER HB3 H 3.857 0.001 2 776 187 71 SER C C 174.092 0.004 1 777 187 71 SER CA C 59.159 0.014 1 778 187 71 SER CB C 61.561 0.012 1 779 187 71 SER N N 112.577 0.006 1 780 188 72 ASP H H 8.505 0.001 1 781 188 72 ASP HA H 4.738 0.001 1 782 188 72 ASP HB2 H 2.412 0.002 2 783 188 72 ASP HB3 H 3.125 0.003 2 784 188 72 ASP C C 178.508 0.012 1 785 188 72 ASP CA C 52.600 0.001 1 786 188 72 ASP CB C 40.690 0.055 1 787 188 72 ASP N N 118.670 0.008 1 788 189 73 GLY H H 10.609 0.001 1 789 189 73 GLY HA2 H 4.301 0.003 2 790 189 73 GLY HA3 H 3.528 0.002 2 791 189 73 GLY C C 173.025 0.000 1 792 189 73 GLY CA C 45.596 0.026 1 793 189 73 GLY N N 114.058 0.005 1 794 190 74 SER H H 8.101 0.002 1 795 190 74 SER HA H 5.064 0.005 1 796 190 74 SER HB2 H 3.660 0.005 2 797 190 74 SER HB3 H 3.582 0.003 2 798 190 74 SER C C 173.301 0.028 1 799 190 74 SER CA C 56.926 0.058 1 800 190 74 SER CB C 66.513 0.021 1 801 190 74 SER N N 113.432 0.019 1 802 191 75 VAL H H 9.080 0.004 1 803 191 75 VAL HA H 5.302 0.005 1 804 191 75 VAL HB H 2.203 0.005 1 805 191 75 VAL HG1 H 1.284 0.006 2 806 191 75 VAL HG2 H 1.045 0.005 2 807 191 75 VAL C C 175.336 0.005 1 808 191 75 VAL CA C 61.367 0.064 1 809 191 75 VAL CB C 34.311 0.010 1 810 191 75 VAL CG1 C 21.169 0.024 2 811 191 75 VAL CG2 C 23.187 0.028 2 812 191 75 VAL N N 125.431 0.018 1 813 192 76 SER H H 9.617 0.005 1 814 192 76 SER HA H 5.012 0.008 1 815 192 76 SER HB2 H 4.478 0.003 2 816 192 76 SER HB3 H 4.136 0.004 2 817 192 76 SER C C 174.512 0.083 1 818 192 76 SER CA C 56.818 0.051 1 819 192 76 SER CB C 65.824 0.030 1 820 192 76 SER N N 126.668 0.003 1 821 193 77 LEU H H 8.361 0.004 1 822 193 77 LEU HA H 3.337 0.004 1 823 193 77 LEU HB2 H 1.466 0.002 2 824 193 77 LEU HB3 H 0.487 0.003 2 825 193 77 LEU HG H 1.392 0.007 1 826 193 77 LEU HD1 H 0.685 0.006 2 827 193 77 LEU HD2 H 0.800 0.003 2 828 193 77 LEU C C 178.115 0.037 1 829 193 77 LEU CA C 58.483 0.023 1 830 193 77 LEU CB C 40.100 0.021 1 831 193 77 LEU CG C 26.475 0.057 1 832 193 77 LEU CD1 C 22.632 0.074 2 833 193 77 LEU CD2 C 25.899 0.014 2 834 193 77 LEU N N 122.937 0.004 1 835 194 78 GLU H H 8.448 0.001 1 836 194 78 GLU HA H 4.019 0.004 1 837 194 78 GLU HB2 H 2.010 0.004 1 838 194 78 GLU HG2 H 2.318 0.008 1 839 194 78 GLU C C 179.330 0.049 1 840 194 78 GLU CA C 60.091 0.016 1 841 194 78 GLU CB C 28.994 0.006 1 842 194 78 GLU CG C 36.869 0.000 1 843 194 78 GLU N N 117.848 0.012 1 844 195 79 GLU H H 7.820 0.001 1 845 195 79 GLU HA H 4.182 0.002 1 846 195 79 GLU HB2 H 2.625 0.014 2 847 195 79 GLU HB3 H 2.392 0.006 2 848 195 79 GLU HG2 H 2.645 0.003 2 849 195 79 GLU HG3 H 2.538 0.006 2 850 195 79 GLU C C 180.238 0.013 1 851 195 79 GLU CA C 58.560 0.064 1 852 195 79 GLU CB C 29.309 0.027 1 853 195 79 GLU CG C 37.160 0.032 1 854 195 79 GLU N N 119.296 0.006 1 855 196 80 TYR H H 8.702 0.004 1 856 196 80 TYR HA H 4.481 0.010 1 857 196 80 TYR HB2 H 3.327 0.006 1 858 196 80 TYR HD1 H 7.217 0.010 1 859 196 80 TYR HD2 H 7.217 0.010 1 860 196 80 TYR HE1 H 7.222 0.005 1 861 196 80 TYR HE2 H 7.222 0.005 1 862 196 80 TYR C C 176.828 0.005 1 863 196 80 TYR CA C 60.277 0.053 1 864 196 80 TYR CB C 38.763 0.025 1 865 196 80 TYR CD1 C 131.997 0.037 1 866 196 80 TYR CD2 C 131.997 0.037 1 867 196 80 TYR CE1 C 118.688 0.041 1 868 196 80 TYR CE2 C 118.688 0.041 1 869 196 80 TYR N N 123.746 0.020 1 870 197 81 GLU H H 9.139 0.002 1 871 197 81 GLU HA H 3.384 0.006 1 872 197 81 GLU HB2 H 1.900 0.004 2 873 197 81 GLU HB3 H 2.186 0.009 2 874 197 81 GLU HG2 H 2.675 0.002 2 875 197 81 GLU HG3 H 1.813 0.006 2 876 197 81 GLU C C 178.376 0.037 1 877 197 81 GLU CA C 60.583 0.052 1 878 197 81 GLU CB C 29.735 0.045 1 879 197 81 GLU CG C 37.237 0.023 1 880 197 81 GLU N N 118.092 0.002 1 881 198 82 ASP H H 8.038 0.001 1 882 198 82 ASP HA H 4.336 0.003 1 883 198 82 ASP HB2 H 2.807 0.002 2 884 198 82 ASP HB3 H 2.591 0.004 2 885 198 82 ASP C C 178.279 0.011 1 886 198 82 ASP CA C 57.376 0.039 1 887 198 82 ASP CB C 41.062 0.024 1 888 198 82 ASP N N 116.914 0.004 1 889 199 83 LEU H H 7.694 0.001 1 890 199 83 LEU HA H 4.033 0.006 1 891 199 83 LEU HB2 H 2.127 0.003 2 892 199 83 LEU HB3 H 1.638 0.003 2 893 199 83 LEU HG H 1.604 0.006 1 894 199 83 LEU HD1 H 0.698 0.003 2 895 199 83 LEU HD2 H 0.770 0.004 2 896 199 83 LEU C C 179.873 0.003 1 897 199 83 LEU CA C 58.221 0.108 1 898 199 83 LEU CB C 41.735 0.053 1 899 199 83 LEU CG C 26.572 0.032 1 900 199 83 LEU CD1 C 24.564 0.071 2 901 199 83 LEU CD2 C 25.985 0.039 2 902 199 83 LEU N N 120.922 0.004 1 903 200 84 ILE H H 8.058 0.000 1 904 200 84 ILE HA H 3.611 0.004 1 905 200 84 ILE HB H 2.061 0.003 1 906 200 84 ILE HG12 H 1.250 0.006 2 907 200 84 ILE HG13 H 0.850 0.005 2 908 200 84 ILE HG2 H 0.629 0.004 1 909 200 84 ILE HD1 H 0.473 0.003 1 910 200 84 ILE C C 179.043 0.040 1 911 200 84 ILE CA C 62.667 0.041 1 912 200 84 ILE CB C 35.277 0.026 1 913 200 84 ILE CG1 C 26.992 0.048 1 914 200 84 ILE CG2 C 16.974 0.044 1 915 200 84 ILE CD1 C 9.415 0.034 1 916 200 84 ILE N N 122.040 0.016 1 917 201 85 ILE H H 8.461 0.001 1 918 201 85 ILE HA H 3.413 0.002 1 919 201 85 ILE HB H 2.033 0.004 1 920 201 85 ILE HG12 H 1.468 0.003 2 921 201 85 ILE HG13 H 0.968 0.003 2 922 201 85 ILE HG2 H 0.749 0.005 1 923 201 85 ILE HD1 H 0.349 0.003 1 924 201 85 ILE C C 178.261 0.021 1 925 201 85 ILE CA C 64.748 0.022 1 926 201 85 ILE CB C 36.657 0.024 1 927 201 85 ILE CG1 C 28.445 0.040 1 928 201 85 ILE CG2 C 17.240 0.061 1 929 201 85 ILE CD1 C 11.607 0.032 1 930 201 85 ILE N N 121.494 0.011 1 931 202 86 LYS H H 8.350 0.001 1 932 202 86 LYS HA H 4.163 0.007 1 933 202 86 LYS HB2 H 1.944 0.003 2 934 202 86 LYS HB3 H 1.807 0.004 2 935 202 86 LYS HG2 H 1.638 0.008 2 936 202 86 LYS HG3 H 1.479 0.004 2 937 202 86 LYS HD2 H 1.662 0.009 1 938 202 86 LYS HE2 H 2.946 0.005 1 939 202 86 LYS C C 179.920 0.010 1 940 202 86 LYS CA C 59.542 0.066 1 941 202 86 LYS CB C 32.315 0.058 1 942 202 86 LYS CG C 26.096 0.052 1 943 202 86 LYS CD C 29.002 0.020 1 944 202 86 LYS CE C 41.970 0.013 1 945 202 86 LYS N N 119.357 0.005 1 946 203 87 SER H H 8.123 0.001 1 947 203 87 SER HA H 4.211 0.005 1 948 203 87 SER HB2 H 4.065 0.005 2 949 203 87 SER HB3 H 3.962 0.007 2 950 203 87 SER C C 176.727 0.000 1 951 203 87 SER CA C 61.849 0.056 1 952 203 87 SER CB C 62.625 0.052 1 953 203 87 SER N N 116.288 0.003 1 954 204 88 LEU H H 8.139 0.001 1 955 204 88 LEU HA H 4.075 0.007 1 956 204 88 LEU HB2 H 1.969 0.002 2 957 204 88 LEU HB3 H 1.184 0.004 2 958 204 88 LEU HG H 1.958 0.003 1 959 204 88 LEU HD1 H 0.772 0.005 2 960 204 88 LEU HD2 H 0.741 0.007 2 961 204 88 LEU C C 178.801 0.051 1 962 204 88 LEU CA C 57.645 0.004 1 963 204 88 LEU CB C 40.849 0.015 1 964 204 88 LEU CG C 26.239 0.041 1 965 204 88 LEU CD1 C 22.644 0.011 2 966 204 88 LEU CD2 C 26.958 0.051 2 967 204 88 LEU N N 124.446 0.020 1 968 205 89 GLN H H 8.293 0.001 1 969 205 89 GLN HA H 4.244 0.001 1 970 205 89 GLN HB2 H 2.058 0.002 2 971 205 89 GLN HB3 H 2.283 0.001 2 972 205 89 GLN HG2 H 2.605 0.001 2 973 205 89 GLN HG3 H 2.378 0.002 2 974 205 89 GLN HE21 H 7.414 0.000 1 975 205 89 GLN HE22 H 6.811 0.000 1 976 205 89 GLN C C 180.584 0.021 1 977 205 89 GLN CA C 58.824 0.015 1 978 205 89 GLN CB C 28.702 0.049 1 979 205 89 GLN CG C 34.786 0.053 1 980 205 89 GLN N N 118.754 0.016 1 981 205 89 GLN NE2 N 111.363 0.004 1 982 206 90 LYS H H 8.159 0.001 1 983 206 90 LYS HA H 4.114 0.001 1 984 206 90 LYS HB2 H 1.942 0.003 1 985 206 90 LYS HG2 H 1.522 0.004 1 986 206 90 LYS HD2 H 1.700 0.006 1 987 206 90 LYS HE2 H 2.946 0.000 1 988 206 90 LYS C C 177.085 0.000 1 989 206 90 LYS CA C 58.197 0.015 1 990 206 90 LYS CB C 32.199 0.084 1 991 206 90 LYS CE C 41.695 0.000 1 992 206 90 LYS N N 120.960 0.008 1 993 207 91 ALA H H 7.515 0.007 1 994 207 91 ALA HA H 4.376 0.006 1 995 207 91 ALA HB H 1.524 0.004 1 996 207 91 ALA C C 177.304 0.049 1 997 207 91 ALA CA C 52.071 0.035 1 998 207 91 ALA CB C 18.618 0.047 1 999 207 91 ALA N N 120.415 0.030 1 1000 208 92 GLY H H 7.872 0.002 1 1001 208 92 GLY HA2 H 3.724 0.003 2 1002 208 92 GLY HA3 H 4.168 0.009 2 1003 208 92 GLY C C 174.098 0.000 1 1004 208 92 GLY CA C 45.289 0.008 1 1005 208 92 GLY N N 106.362 0.000 1 1006 209 93 ILE H H 7.736 0.004 1 1007 209 93 ILE HA H 3.964 0.006 1 1008 209 93 ILE HB H 1.657 0.006 1 1009 209 93 ILE HG12 H 1.206 0.002 2 1010 209 93 ILE HG13 H 1.275 0.001 2 1011 209 93 ILE HG2 H 0.731 0.007 1 1012 209 93 ILE HD1 H 0.708 0.006 1 1013 209 93 ILE C C 175.406 0.033 1 1014 209 93 ILE CA C 59.739 0.052 1 1015 209 93 ILE CB C 37.391 0.019 1 1016 209 93 ILE CG1 C 27.948 0.005 1 1017 209 93 ILE CG2 C 17.119 0.057 1 1018 209 93 ILE CD1 C 11.932 0.032 1 1019 209 93 ILE N N 122.351 0.020 1 1020 210 94 ARG H H 8.396 0.001 1 1021 210 94 ARG HA H 4.250 0.002 1 1022 210 94 ARG HB2 H 1.798 0.009 2 1023 210 94 ARG HB3 H 1.845 0.003 2 1024 210 94 ARG HG2 H 1.669 0.004 2 1025 210 94 ARG HG3 H 1.477 0.005 2 1026 210 94 ARG HD2 H 3.257 0.002 2 1027 210 94 ARG HD3 H 3.197 0.006 2 1028 210 94 ARG C C 175.473 0.078 1 1029 210 94 ARG CA C 56.364 0.057 1 1030 210 94 ARG CB C 30.103 0.007 1 1031 210 94 ARG CG C 27.316 0.025 1 1032 210 94 ARG CD C 43.160 0.000 1 1033 210 94 ARG N N 127.385 0.004 1 1034 211 95 VAL H H 8.303 0.005 1 1035 211 95 VAL HA H 4.355 0.003 1 1036 211 95 VAL HB H 2.076 0.005 1 1037 211 95 VAL HG1 H 0.876 0.004 2 1038 211 95 VAL HG2 H 0.842 0.004 2 1039 211 95 VAL C C 175.362 0.015 1 1040 211 95 VAL CA C 61.924 0.014 1 1041 211 95 VAL CB C 32.781 0.073 1 1042 211 95 VAL CG1 C 20.053 0.077 2 1043 211 95 VAL CG2 C 22.121 0.061 2 1044 211 95 VAL N N 124.567 0.011 1 1045 212 96 GLU H H 8.647 0.003 1 1046 212 96 GLU HA H 4.605 0.006 1 1047 212 96 GLU HB2 H 2.013 0.002 2 1048 212 96 GLU HB3 H 1.871 0.001 2 1049 212 96 GLU HG2 H 2.227 0.002 1 1050 212 96 GLU C C 175.667 0.050 1 1051 212 96 GLU CA C 55.439 0.019 1 1052 212 96 GLU CB C 31.844 0.077 1 1053 212 96 GLU CG C 36.230 0.039 1 1054 212 96 GLU N N 125.537 0.003 1 1055 213 97 LYS H H 8.637 0.003 1 1056 213 97 LYS HA H 4.198 0.003 1 1057 213 97 LYS HB2 H 1.690 0.003 2 1058 213 97 LYS HB3 H 1.621 0.004 2 1059 213 97 LYS HG2 H 1.291 0.003 2 1060 213 97 LYS HG3 H 1.184 0.005 2 1061 213 97 LYS HD2 H 1.590 0.003 1 1062 213 97 LYS HE2 H 2.911 0.009 1 1063 213 97 LYS C C 176.652 0.022 1 1064 213 97 LYS CA C 56.607 0.026 1 1065 213 97 LYS CB C 33.044 0.087 1 1066 213 97 LYS CG C 25.248 0.076 1 1067 213 97 LYS CD C 28.996 0.028 1 1068 213 97 LYS CE C 41.814 0.026 1 1069 213 97 LYS N N 124.451 0.003 1 1070 214 98 GLN H H 8.691 0.004 1 1071 214 98 GLN HA H 4.300 0.003 1 1072 214 98 GLN HB2 H 2.051 0.004 2 1073 214 98 GLN HB3 H 1.861 0.001 2 1074 214 98 GLN HG2 H 2.250 0.002 1 1075 214 98 GLN HE21 H 7.415 0.000 1 1076 214 98 GLN HE22 H 7.017 0.001 1 1077 214 98 GLN C C 175.826 0.031 1 1078 214 98 GLN CA C 55.458 0.128 1 1079 214 98 GLN CB C 29.510 0.034 1 1080 214 98 GLN CG C 33.921 0.089 1 1081 214 98 GLN N N 123.050 0.008 1 1082 214 98 GLN NE2 N 112.767 0.003 1 1083 215 99 SER H H 8.418 0.001 1 1084 215 99 SER HA H 4.421 0.002 1 1085 215 99 SER HB2 H 3.808 0.002 1 1086 215 99 SER C C 173.992 0.018 1 1087 215 99 SER CA C 58.024 0.027 1 1088 215 99 SER CB C 63.614 0.101 1 1089 215 99 SER N N 117.597 0.002 1 1090 216 100 LEU H H 8.296 0.001 1 1091 216 100 LEU HA H 4.369 0.003 1 1092 216 100 LEU HB2 H 1.619 0.002 2 1093 216 100 LEU HB3 H 1.511 0.002 2 1094 216 100 LEU HG H 1.574 0.003 1 1095 216 100 LEU HD1 H 0.845 0.003 2 1096 216 100 LEU HD2 H 0.909 0.004 2 1097 216 100 LEU C C 176.525 0.022 1 1098 216 100 LEU CA C 55.078 0.047 1 1099 216 100 LEU CB C 42.499 0.030 1 1100 216 100 LEU CG C 27.019 0.038 1 1101 216 100 LEU CD1 C 23.487 0.022 2 1102 216 100 LEU CD2 C 25.000 0.042 2 1103 216 100 LEU N N 124.226 0.003 1 1104 217 101 VAL H H 7.957 0.001 1 1105 217 101 VAL HA H 4.059 0.003 1 1106 217 101 VAL HB H 1.963 0.004 1 1107 217 101 VAL HG1 H 0.844 0.004 2 1108 217 101 VAL HG2 H 0.849 0.003 2 1109 217 101 VAL C C 174.633 0.028 1 1110 217 101 VAL CA C 62.076 0.040 1 1111 217 101 VAL CB C 33.072 0.025 1 1112 217 101 VAL CG1 C 20.355 0.041 2 1113 217 101 VAL CG2 C 21.148 0.036 2 1114 217 101 VAL N N 120.897 0.009 1 1115 218 102 PHE H H 7.779 0.002 1 1116 218 102 PHE HA H 4.443 0.003 1 1117 218 102 PHE HB2 H 3.139 0.003 2 1118 218 102 PHE HB3 H 2.934 0.001 2 1119 218 102 PHE HD1 H 7.214 0.003 1 1120 218 102 PHE HD2 H 7.214 0.003 1 1121 218 102 PHE HE1 H 7.319 0.000 1 1122 218 102 PHE HE2 H 7.319 0.000 1 1123 218 102 PHE HZ H 7.267 0.001 1 1124 218 102 PHE C C 180.207 0.000 1 1125 218 102 PHE CA C 58.955 0.068 1 1126 218 102 PHE CB C 40.497 0.017 1 1127 218 102 PHE CD1 C 131.961 0.012 1 1128 218 102 PHE CD2 C 131.961 0.012 1 1129 218 102 PHE CE1 C 131.099 0.015 1 1130 218 102 PHE CE2 C 131.099 0.015 1 1131 218 102 PHE CZ C 129.424 0.000 1 1132 218 102 PHE N N 129.028 0.009 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name Tcb2-C _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LYS N 0.6011 0.0737 2 5 LYS N 0.6788 0.0298 3 6 TYR N 0.6875 0.0259 4 7 ASN N 0.6331 0.0365 5 9 GLU N 0.6697 0.0230 6 10 VAL N 0.7661 0.0421 7 11 GLU N 0.7063 0.0499 8 12 ALA N 0.7040 0.0323 9 13 LYS N 0.7168 0.0734 10 14 LEU N 0.7034 0.0376 11 15 ASP N 0.6897 0.0310 12 16 VAL N 0.6877 0.0433 13 17 ALA N 0.6588 0.0192 14 18 ARG N 0.7502 0.0356 15 19 ARG N 0.6774 0.0375 16 20 LEU N 0.6471 0.0253 17 21 PHE N 0.6933 0.0414 18 23 ARG N 0.6952 0.0291 19 24 TYR N 0.7351 0.0443 20 25 ASP N 0.7193 0.0362 21 26 LYS N 0.7192 0.0369 22 27 ASP N 0.6112 0.0497 23 28 GLY N 0.6684 0.0416 24 29 SER N 0.6603 0.0419 25 30 GLY N 0.6486 0.0335 26 34 ASP N 0.5971 0.0098 27 35 ASP N 0.5773 0.0107 28 36 GLU N 0.7678 0.0301 29 37 ILE N 0.6619 0.0326 30 38 ALA N 0.6629 0.0151 31 39 GLY N 0.6337 0.0215 32 41 LEU N 0.6441 0.0236 33 42 LYS N 0.6857 0.0288 34 43 ASP N 0.6030 0.0152 35 44 THR N 0.7011 0.0226 36 46 ALA N 0.6379 0.0628 37 47 GLU N 0.6609 0.0271 38 48 MET N 0.7351 0.0403 39 49 GLY N 0.6761 0.0309 40 50 MET N 0.6713 0.0236 41 51 SER N 0.4953 0.0517 42 52 ASN N 0.5418 0.0489 43 53 PHE N 0.7004 0.0249 44 54 THR N 0.6794 0.0141 45 56 THR N 0.6904 0.0393 46 57 LYS N 0.5998 0.0383 47 58 GLU N 0.6407 0.0220 48 59 ASP N 0.6900 0.0359 49 60 VAL N 0.7614 0.0364 50 61 LYS N 0.6828 0.0412 51 62 ILE N 0.7065 0.0259 52 63 TRP N 0.7047 0.0233 53 64 LEU N 0.7211 0.0184 54 65 GLN N 0.7040 0.0145 55 66 MET N 0.7193 0.0237 56 67 ALA N 0.6798 0.0561 57 68 ASP N 0.7227 0.0459 58 69 THR N 0.6353 0.0153 59 70 ASN N 0.6224 0.0176 60 71 SER N 0.6416 0.0505 61 72 ASP N 0.6629 0.0152 62 73 GLY N 0.8091 0.0545 63 74 SER N 0.6743 0.0498 64 75 VAL N 0.7376 0.0569 65 76 SER N 0.5944 0.0214 66 77 LEU N 0.6207 0.0378 67 78 GLU N 0.6324 0.0268 68 79 GLU N 0.6417 0.0194 69 80 TYR N 0.5796 0.0274 70 81 GLU N 0.6615 0.0852 71 82 ASP N 0.6535 0.0302 72 83 LEU N 0.6521 0.0429 73 84 ILE N 0.6316 0.0580 74 86 LYS N 0.6797 0.0280 75 87 SER N 0.6393 0.0585 76 88 LEU N 0.6421 0.0784 77 89 GLN N 0.6321 0.0216 78 90 LYS N 0.6601 0.0449 79 91 ALA N 0.6287 0.0266 80 92 GLY N 0.6446 0.0686 81 93 ILE N 0.7656 0.0477 82 94 ARG N 0.6680 0.0270 83 95 VAL N 0.7155 0.0173 84 96 GLU N 0.6418 0.0295 85 97 LYS N 0.5993 0.0100 86 98 GLN N 0.5742 0.0218 87 99 SER N 0.5403 0.0371 88 100 LEU N 0.5836 0.0178 89 101 VAL N 0.7492 0.0230 90 102 PHE N 0.9664 0.0222 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name Tcb2-C _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 LYS N 0.2257 0.0545 . . 2 5 LYS N 0.1555 0.0068 . . 3 6 TYR N 0.1152 0.0110 . . 4 7 ASN N 0.0877 0.0074 . . 5 9 GLU N 0.0775 0.0066 . . 6 10 VAL N 0.0885 0.0066 . . 7 11 GLU N 0.0800 0.0045 . . 8 12 ALA N 0.0901 0.0016 . . 9 13 LYS N 0.0714 0.0033 . . 10 14 LEU N 0.0877 0.0092 . . 11 15 ASP N 0.0855 0.0030 . . 12 16 VAL N 0.0862 0.0021 . . 13 17 ALA N 0.0833 0.0040 . . 14 18 ARG N 0.0862 0.0039 . . 15 19 ARG N 0.0862 0.0028 . . 16 20 LEU N 0.0840 0.0039 . . 17 21 PHE N 0.0820 0.0042 . . 18 23 ARG N 0.0926 0.0032 . . 19 24 TYR N 0.0877 0.0071 . . 20 25 ASP N 0.0926 0.0038 . . 21 26 LYS N 0.1147 0.0047 . . 22 27 ASP N 0.0990 0.0041 . . 23 28 GLY N 0.0917 0.0070 . . 24 29 SER N 0.0935 0.0109 . . 25 30 GLY N 0.0926 0.0080 . . 26 32 LEU N 0.0893 0.0088 . . 27 34 ASP N 0.1258 0.0061 . . 28 35 ASP N 0.1115 0.0020 . . 29 36 GLU N 0.1001 0.0051 . . 30 37 ILE N 0.0685 0.0068 . . 31 38 ALA N 0.1003 0.0126 . . 32 39 GLY N 0.0840 0.0078 . . 33 40 LEU N 0.0833 0.0078 . . 34 41 LEU N 0.0714 0.0061 . . 35 42 LYS N 0.0885 0.0132 . . 36 43 ASP N 0.0926 0.0044 . . 37 45 TYR N 0.0820 0.0051 . . 38 46 ALA N 0.0775 0.0038 . . 39 47 GLU N 0.0926 0.0053 . . 40 48 MET N 0.1117 0.0102 . . 41 49 GLY N 0.1139 0.0028 . . 42 50 MET N 0.0877 0.0039 . . 43 52 ASN N 0.1000 0.0044 . . 44 53 PHE N 0.1131 0.0055 . . 45 54 THR N 0.0917 0.0078 . . 46 56 THR N 0.0952 0.0066 . . 47 57 LYS N 0.0901 0.0014 . . 48 58 GLU N 0.0893 0.0100 . . 49 59 ASP N 0.0909 0.0052 . . 50 60 VAL N 0.0885 0.0055 . . 51 61 LYS N 0.0980 0.0129 . . 52 62 ILE N 0.0952 0.0072 . . 53 63 TRP N 0.0847 0.0075 . . 54 64 LEU N 0.0847 0.0036 . . 55 65 GLN N 0.0893 0.0064 . . 56 66 MET N 0.1031 0.0098 . . 57 67 ALA N 0.0758 0.0051 . . 58 68 ASP N 0.0855 0.0084 . . 59 69 THR N 0.1021 0.0056 . . 60 70 ASN N 0.1048 0.0069 . . 61 71 SER N 0.0901 0.0042 . . 62 72 ASP N 0.0935 0.0068 . . 63 73 GLY N 0.0901 0.0091 . . 64 74 SER N 0.0901 0.0084 . . 65 75 VAL N 0.0990 0.0068 . . 66 76 SER N 0.0893 0.0092 . . 67 77 LEU N 0.0952 0.0081 . . 68 78 GLU N 0.0990 0.0051 . . 69 79 GLU N 0.0862 0.0024 . . 70 80 TYR N 0.0877 0.0049 . . 71 81 GLU N 0.0943 0.0044 . . 72 82 ASP N 0.1006 0.0072 . . 73 83 LEU N 0.0847 0.0036 . . 74 84 ILE N 0.0730 0.0055 . . 75 86 LYS N 0.0893 0.0055 . . 76 87 SER N 0.0943 0.0054 . . 77 88 LEU N 0.0847 0.0023 . . 78 89 GLN N 0.0917 0.0071 . . 79 90 LYS N 0.0758 0.0067 . . 80 91 ALA N 0.0595 0.0023 . . 81 92 GLY N 0.0599 0.0046 . . 82 93 ILE N 0.0621 0.0025 . . 83 94 ARG N 0.1013 0.0110 . . 84 95 VAL N 0.0990 0.0031 . . 85 96 GLU N 0.1081 0.0060 . . 86 97 LYS N 0.1266 0.0091 . . 87 98 GLN N 0.1147 0.0046 . . 88 99 SER N 0.1560 0.0268 . . 89 100 LEU N 0.3876 0.0496 . . 90 102 PHE N 0.3175 0.0335 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label 'Heteronuclear NOE ratio' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name Tcb2-C _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 0 _NOE_reference_description 'Normalized to reference integral by nlinLS, the peak fitting routine in NMRPipe' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 LYS -0.3470 -0.0100 5 LYS 0.3753 0.0113 6 TYR 0.5912 0.0177 7 ASN 0.7125 0.0214 9 GLU 0.6822 0.0205 10 VAL 0.6685 0.0201 11 GLU 0.7119 0.0214 12 ALA 0.6926 0.0208 13 LYS 0.7339 0.0220 14 LEU 0.7588 0.0228 15 ASP 0.7117 0.0214 16 VAL 0.7399 0.0222 17 ALA 0.7787 0.0234 18 ARG 0.7650 0.0229 19 ARG 0.7872 0.0236 20 LEU 0.7224 0.0217 21 PHE 0.7853 0.0236 23 ARG 0.7355 0.0221 24 TYR 0.7604 0.0228 25 ASP 0.7951 0.0239 26 LYS 0.7361 0.0221 27 ASP 0.7522 0.0226 28 GLY 0.7261 0.0218 29 SER 0.7936 0.0238 30 GLY 0.7659 0.0230 32 LEU 0.8537 0.0256 34 ASP 0.5739 0.0172 35 ASP 0.6918 0.0208 36 GLU 0.5305 0.0159 37 ILE 0.6873 0.0206 38 ALA 0.7590 0.0228 39 GLY 0.7522 0.0226 40 LEU 0.8158 0.0245 41 LEU 0.7553 0.0227 42 LYS 0.7138 0.0214 43 ASP 0.7612 0.0228 44 THR 0.7561 0.0227 45 TYR 0.7357 0.0221 46 ALA 0.6628 0.0199 47 GLU 0.6712 0.0201 48 MET 0.6423 0.0193 49 GLY 0.6585 0.0198 50 MET 0.6283 0.0188 51 SER 0.3275 0.0098 52 ASN 0.4881 0.0146 53 PHE 0.5220 0.0157 54 THR 0.4854 0.0146 56 THR 0.7146 0.0214 57 LYS 0.7141 0.0214 58 GLU 0.7417 0.0223 59 ASP 0.7386 0.0222 60 VAL 0.7507 0.0225 61 LYS 0.7908 0.0237 62 ILE 0.7149 0.0214 63 TRP 0.7740 0.0232 64 LEU 0.7538 0.0226 65 GLN 0.7397 0.0222 66 MET 0.7495 0.0225 67 ALA 0.7319 0.0220 68 ASP 0.7686 0.0231 69 THR 0.7160 0.0215 70 ASN 0.8031 0.0241 71 SER 0.7590 0.0228 72 ASP 0.7841 0.0235 73 GLY 0.7822 0.0235 74 SER 0.7900 0.0237 75 VAL 0.7703 0.0231 76 SER 0.7829 0.0235 77 LEU 0.7558 0.0227 78 GLU 0.7436 0.0223 79 GLU 0.8234 0.0247 80 TYR 0.7870 0.0236 81 GLU 0.7916 0.0237 82 ASP 0.7600 0.0228 83 LEU 0.7459 0.0224 84 ILE 0.7743 0.0232 86 LYS 0.6980 0.0209 87 SER 0.7649 0.0229 88 LEU 0.7766 0.0233 89 GLN 0.7417 0.0223 90 LYS 0.6628 0.0199 91 ALA 0.6656 0.0200 92 GLY 0.6201 0.0186 93 ILE 0.6564 0.0197 94 ARG 0.5425 0.0163 95 VAL 0.5401 0.0162 96 GLU 0.5604 0.0168 97 LYS 0.4640 0.0139 98 GLN 0.4281 0.0128 99 SER 0.1997 0.0060 100 LEU -0.1220 -0.0030 101 VAL -0.4820 -0.0140 102 PHE -0.7110 -0.0210 stop_ save_