data_26723 ####################### # 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 absence of calcium ; _BMRB_accession_number 26723 _BMRB_flat_file_name bmr26723.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" 567 "13C chemical shifts" 450 "15N chemical shifts" 101 "T1 relaxation values" 87 "T2 relaxation values" 84 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 26724 'C-terminal domain of Tetrahymena Tcb2 in the presence 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 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' loop_ _Biological_function 'Calcium-binding protein' stop_ _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_ #################### # 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' 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' 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' 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' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 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 C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HMQC' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' 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 4.507 0.001 1 2 118 2 SER HB2 H 3.832 0.001 1 3 118 2 SER CA C 58.060 0.111 1 4 118 2 SER CB C 63.894 0.096 1 5 119 3 LYS H H 8.340 0.010 1 6 119 3 LYS HA H 4.588 0.001 1 7 119 3 LYS HB2 H 1.803 0.001 2 8 119 3 LYS HB3 H 1.688 0.002 2 9 119 3 LYS HG2 H 1.469 0.004 2 10 119 3 LYS HG3 H 1.441 0.002 2 11 119 3 LYS HD2 H 1.687 0.001 1 12 119 3 LYS HE2 H 2.981 0.004 1 13 119 3 LYS CA C 54.137 0.028 1 14 119 3 LYS CB C 32.445 0.047 1 15 119 3 LYS CG C 24.500 0.007 1 16 119 3 LYS CD C 29.100 0.055 1 17 119 3 LYS CE C 41.844 0.044 1 18 119 3 LYS N N 124.504 0.048 1 19 120 4 PRO HA H 4.285 0.001 1 20 120 4 PRO HB2 H 2.073 0.003 2 21 120 4 PRO HB3 H 1.641 0.001 2 22 120 4 PRO HG2 H 1.948 0.001 1 23 120 4 PRO HD2 H 3.788 0.004 2 24 120 4 PRO HD3 H 3.618 0.002 2 25 120 4 PRO C C 175.629 0.000 1 26 120 4 PRO CA C 63.021 0.052 1 27 120 4 PRO CB C 32.292 0.041 1 28 120 4 PRO CG C 27.298 0.052 1 29 120 4 PRO CD C 50.652 0.043 1 30 121 5 LYS H H 8.171 0.012 1 31 121 5 LYS HA H 4.233 0.002 1 32 121 5 LYS HB2 H 1.572 0.001 2 33 121 5 LYS HB3 H 1.501 0.001 2 34 121 5 LYS HG2 H 1.380 0.003 2 35 121 5 LYS HG3 H 1.270 0.002 2 36 121 5 LYS HD2 H 1.601 0.005 1 37 121 5 LYS HE2 H 2.933 0.004 1 38 121 5 LYS C C 175.994 0.000 1 39 121 5 LYS CA C 55.584 0.081 1 40 121 5 LYS CB C 34.496 0.018 1 41 121 5 LYS CG C 24.885 0.067 1 42 121 5 LYS CD C 29.001 0.078 1 43 121 5 LYS CE C 41.863 0.091 1 44 121 5 LYS N N 121.193 0.033 1 45 122 6 TYR H H 9.116 0.011 1 46 122 6 TYR HA H 5.124 0.004 1 47 122 6 TYR HB2 H 2.667 0.006 2 48 122 6 TYR HB3 H 3.205 0.001 2 49 122 6 TYR HD1 H 6.977 0.002 1 50 122 6 TYR HD2 H 6.977 0.002 1 51 122 6 TYR HE1 H 6.565 0.002 1 52 122 6 TYR HE2 H 6.565 0.002 1 53 122 6 TYR C C 174.248 0.000 1 54 122 6 TYR CA C 57.103 0.016 1 55 122 6 TYR CB C 41.142 0.022 1 56 122 6 TYR CD1 C 133.395 0.020 1 57 122 6 TYR CD2 C 133.395 0.020 1 58 122 6 TYR CE1 C 117.510 0.014 1 59 122 6 TYR CE2 C 117.510 0.014 1 60 122 6 TYR N N 120.726 0.071 1 61 123 7 ASN H H 9.002 0.009 1 62 123 7 ASN HA H 4.711 0.003 1 63 123 7 ASN HB2 H 3.125 0.005 2 64 123 7 ASN HB3 H 2.921 0.008 2 65 123 7 ASN HD21 H 7.777 0.006 1 66 123 7 ASN HD22 H 7.076 0.003 1 67 123 7 ASN CA C 52.617 0.017 1 68 123 7 ASN CB C 35.418 0.011 1 69 123 7 ASN N N 115.574 0.014 1 70 123 7 ASN ND2 N 114.944 0.062 1 71 124 8 PRO HA H 4.247 0.004 1 72 124 8 PRO HB2 H 1.994 0.002 2 73 124 8 PRO HB3 H 2.433 0.004 2 74 124 8 PRO HG2 H 2.137 0.002 2 75 124 8 PRO HG3 H 2.202 0.002 2 76 124 8 PRO HD2 H 3.891 0.003 1 77 124 8 PRO C C 178.816 0.000 1 78 124 8 PRO CA C 66.493 0.030 1 79 124 8 PRO CB C 32.195 0.023 1 80 124 8 PRO CG C 27.815 0.036 1 81 124 8 PRO CD C 50.781 0.040 1 82 125 9 GLU H H 9.369 0.011 1 83 125 9 GLU HA H 4.112 0.002 1 84 125 9 GLU HB2 H 2.035 0.001 1 85 125 9 GLU HG2 H 2.392 0.002 2 86 125 9 GLU HG3 H 2.343 0.004 2 87 125 9 GLU C C 179.078 0.000 1 88 125 9 GLU CA C 59.950 0.066 1 89 125 9 GLU CB C 28.542 0.031 1 90 125 9 GLU CG C 36.786 0.028 1 91 125 9 GLU N N 117.963 0.023 1 92 126 10 VAL H H 7.552 0.005 1 93 126 10 VAL HA H 3.493 0.001 1 94 126 10 VAL HB H 2.132 0.003 1 95 126 10 VAL HG1 H 1.037 0.003 2 96 126 10 VAL HG2 H 0.448 0.002 2 97 126 10 VAL C C 178.011 0.000 1 98 126 10 VAL CA C 65.621 0.066 1 99 126 10 VAL CB C 32.017 0.107 1 100 126 10 VAL CG1 C 25.121 0.040 2 101 126 10 VAL CG2 C 21.805 0.027 2 102 126 10 VAL N N 120.067 0.037 1 103 127 11 GLU H H 8.387 0.007 1 104 127 11 GLU HA H 3.957 0.004 1 105 127 11 GLU HB2 H 1.906 0.001 1 106 127 11 GLU HG2 H 2.204 0.001 2 107 127 11 GLU HG3 H 2.315 0.002 2 108 127 11 GLU C C 178.171 0.000 1 109 127 11 GLU CA C 59.652 0.036 1 110 127 11 GLU CB C 29.056 0.006 1 111 127 11 GLU CG C 36.418 0.048 1 112 127 11 GLU N N 120.849 0.041 1 113 128 12 ALA H H 7.932 0.004 1 114 128 12 ALA HA H 4.224 0.001 1 115 128 12 ALA HB H 1.481 0.001 1 116 128 12 ALA C C 181.113 0.000 1 117 128 12 ALA CA C 54.912 0.012 1 118 128 12 ALA CB C 17.975 0.048 1 119 128 12 ALA N N 118.259 0.039 1 120 129 13 LYS H H 7.064 0.008 1 121 129 13 LYS HA H 4.031 0.001 1 122 129 13 LYS HB2 H 1.943 0.002 1 123 129 13 LYS HG2 H 1.533 0.005 2 124 129 13 LYS HG3 H 1.655 0.005 2 125 129 13 LYS HD2 H 1.513 0.004 1 126 129 13 LYS HE2 H 3.044 0.002 2 127 129 13 LYS HE3 H 2.928 0.001 2 128 129 13 LYS C C 178.512 0.000 1 129 129 13 LYS CA C 58.946 0.064 1 130 129 13 LYS CB C 32.139 0.033 1 131 129 13 LYS CG C 25.942 0.078 1 132 129 13 LYS CD C 28.873 0.055 1 133 129 13 LYS CE C 42.596 0.066 1 134 129 13 LYS N N 118.057 0.016 1 135 130 14 LEU H H 8.506 0.007 1 136 130 14 LEU HA H 3.855 0.004 1 137 130 14 LEU HB2 H 1.110 0.003 2 138 130 14 LEU HB3 H 1.961 0.004 2 139 130 14 LEU HG H 1.436 0.002 1 140 130 14 LEU HD1 H 0.708 0.002 2 141 130 14 LEU HD2 H 0.588 0.003 2 142 130 14 LEU C C 179.202 0.000 1 143 130 14 LEU CA C 57.430 0.053 1 144 130 14 LEU CB C 41.008 0.030 1 145 130 14 LEU CG C 26.601 0.033 1 146 130 14 LEU CD1 C 26.307 0.030 2 147 130 14 LEU CD2 C 22.360 0.031 2 148 130 14 LEU N N 119.215 0.046 1 149 131 15 ASP H H 8.535 0.008 1 150 131 15 ASP HA H 4.545 0.002 1 151 131 15 ASP HB2 H 2.867 0.001 2 152 131 15 ASP HB3 H 2.644 0.002 2 153 131 15 ASP C C 179.310 0.000 1 154 131 15 ASP CA C 58.023 0.018 1 155 131 15 ASP CB C 40.397 0.046 1 156 131 15 ASP N N 118.951 0.033 1 157 132 16 VAL H H 7.215 0.006 1 158 132 16 VAL HA H 3.647 0.002 1 159 132 16 VAL HB H 2.436 0.002 1 160 132 16 VAL HG1 H 1.122 0.001 2 161 132 16 VAL HG2 H 0.985 0.002 2 162 132 16 VAL C C 177.319 0.000 1 163 132 16 VAL CA C 66.407 0.056 1 164 132 16 VAL CB C 31.463 0.083 1 165 132 16 VAL CG1 C 22.042 0.021 2 166 132 16 VAL CG2 C 22.667 0.025 2 167 132 16 VAL N N 120.856 0.061 1 168 133 17 ALA H H 7.529 0.010 1 169 133 17 ALA HA H 4.198 0.002 1 170 133 17 ALA HB H 1.509 0.001 1 171 133 17 ALA C C 179.467 0.000 1 172 133 17 ALA CA C 55.412 0.000 1 173 133 17 ALA CB C 18.447 0.055 1 174 133 17 ALA N N 120.900 0.059 1 175 134 18 ARG H H 9.180 0.007 1 176 134 18 ARG HA H 4.038 0.002 1 177 134 18 ARG HB2 H 2.031 0.012 2 178 134 18 ARG HB3 H 1.871 0.002 2 179 134 18 ARG HG2 H 1.821 0.003 1 180 134 18 ARG HD2 H 3.155 0.008 2 181 134 18 ARG HD3 H 3.109 0.002 2 182 134 18 ARG C C 178.435 0.000 1 183 134 18 ARG CA C 59.754 0.055 1 184 134 18 ARG CB C 30.780 0.060 1 185 134 18 ARG CG C 28.346 0.047 1 186 134 18 ARG CD C 43.534 0.028 1 187 134 18 ARG N N 117.219 0.024 1 188 135 19 ARG H H 7.810 0.010 1 189 135 19 ARG HA H 4.116 0.004 1 190 135 19 ARG HB2 H 2.040 0.003 1 191 135 19 ARG HG2 H 1.802 0.005 2 192 135 19 ARG HG3 H 1.651 0.004 2 193 135 19 ARG HD2 H 3.293 0.002 1 194 135 19 ARG C C 179.715 0.000 1 195 135 19 ARG CA C 59.494 0.074 1 196 135 19 ARG CB C 29.998 0.091 1 197 135 19 ARG CG C 27.591 0.063 1 198 135 19 ARG CD C 43.522 0.040 1 199 135 19 ARG N N 119.427 0.046 1 200 136 20 LEU H H 8.263 0.004 1 201 136 20 LEU HA H 4.159 0.001 1 202 136 20 LEU HB2 H 1.483 0.002 2 203 136 20 LEU HB3 H 2.000 0.003 2 204 136 20 LEU HG H 1.850 0.002 1 205 136 20 LEU HD1 H 0.954 0.001 2 206 136 20 LEU HD2 H 0.956 0.001 2 207 136 20 LEU C C 178.678 0.000 1 208 136 20 LEU CA C 57.473 0.064 1 209 136 20 LEU CB C 41.018 0.018 1 210 136 20 LEU CG C 28.672 0.043 1 211 136 20 LEU CD1 C 23.241 0.018 2 212 136 20 LEU CD2 C 26.038 0.029 2 213 136 20 LEU N N 121.750 0.033 1 214 137 21 PHE H H 8.692 0.006 1 215 137 21 PHE HA H 3.688 0.002 1 216 137 21 PHE HB2 H 3.340 0.004 2 217 137 21 PHE HB3 H 2.992 0.004 2 218 137 21 PHE HD1 H 6.724 0.002 1 219 137 21 PHE HD2 H 6.724 0.002 1 220 137 21 PHE HE1 H 6.903 0.006 1 221 137 21 PHE HE2 H 6.903 0.006 1 222 137 21 PHE HZ H 7.184 0.002 1 223 137 21 PHE C C 177.371 0.000 1 224 137 21 PHE CA C 62.250 0.030 1 225 137 21 PHE CB C 39.584 0.033 1 226 137 21 PHE CD1 C 132.402 0.016 1 227 137 21 PHE CD2 C 132.402 0.016 1 228 137 21 PHE CE1 C 130.675 0.053 1 229 137 21 PHE CE2 C 130.675 0.053 1 230 137 21 PHE CZ C 130.324 0.009 1 231 137 21 PHE N N 121.854 0.024 1 232 138 22 LYS H H 7.900 0.008 1 233 138 22 LYS HA H 4.219 0.002 1 234 138 22 LYS HB2 H 2.037 0.004 1 235 138 22 LYS HG2 H 1.852 0.003 2 236 138 22 LYS HG3 H 1.710 0.007 2 237 138 22 LYS HD2 H 1.792 0.001 1 238 138 22 LYS HE2 H 3.002 0.001 1 239 138 22 LYS C C 178.614 0.000 1 240 138 22 LYS CA C 59.392 0.026 1 241 138 22 LYS CB C 32.369 0.060 1 242 138 22 LYS CG C 25.843 0.038 1 243 138 22 LYS CD C 29.372 0.062 1 244 138 22 LYS CE C 42.230 0.110 1 245 138 22 LYS N N 115.644 0.017 1 246 139 23 ARG H H 7.684 0.009 1 247 139 23 ARG HA H 4.033 0.002 1 248 139 23 ARG HB2 H 2.090 0.003 1 249 139 23 ARG HG2 H 1.784 0.002 2 250 139 23 ARG HG3 H 1.579 0.002 2 251 139 23 ARG HD2 H 3.154 0.001 1 252 139 23 ARG C C 178.030 0.000 1 253 139 23 ARG CA C 58.646 0.076 1 254 139 23 ARG CB C 30.489 0.041 1 255 139 23 ARG CG C 26.794 0.078 1 256 139 23 ARG CD C 43.970 0.045 1 257 139 23 ARG N N 118.660 0.012 1 258 140 24 TYR H H 7.963 0.010 1 259 140 24 TYR HA H 4.045 0.001 1 260 140 24 TYR HB2 H 2.729 0.003 2 261 140 24 TYR HB3 H 2.869 0.002 2 262 140 24 TYR HD1 H 7.225 0.002 1 263 140 24 TYR HD2 H 7.225 0.002 1 264 140 24 TYR HE1 H 6.857 0.001 1 265 140 24 TYR HE2 H 6.857 0.001 1 266 140 24 TYR C C 176.528 0.000 1 267 140 24 TYR CA C 60.478 0.027 1 268 140 24 TYR CB C 39.303 0.005 1 269 140 24 TYR CD1 C 133.080 0.030 1 270 140 24 TYR CD2 C 133.080 0.030 1 271 140 24 TYR CE1 C 117.607 0.029 1 272 140 24 TYR CE2 C 117.607 0.029 1 273 140 24 TYR N N 118.640 0.011 1 274 141 25 ASP H H 7.871 0.007 1 275 141 25 ASP HA H 4.669 0.002 1 276 141 25 ASP HB2 H 2.902 0.003 2 277 141 25 ASP HB3 H 2.135 0.003 2 278 141 25 ASP C C 177.051 0.000 1 279 141 25 ASP CA C 52.626 0.035 1 280 141 25 ASP CB C 39.114 0.026 1 281 141 25 ASP N N 120.978 0.013 1 282 142 26 LYS H H 7.953 0.007 1 283 142 26 LYS HA H 4.038 0.002 1 284 142 26 LYS HB2 H 1.856 0.004 1 285 142 26 LYS HG2 H 1.485 0.004 1 286 142 26 LYS HD2 H 1.695 0.002 1 287 142 26 LYS HE2 H 3.016 0.003 1 288 142 26 LYS C C 177.885 0.000 1 289 142 26 LYS CA C 58.838 0.063 1 290 142 26 LYS CB C 32.363 0.063 1 291 142 26 LYS CG C 24.490 0.035 1 292 142 26 LYS CD C 28.919 0.061 1 293 142 26 LYS CE C 41.889 0.098 1 294 142 26 LYS N N 123.894 0.068 1 295 143 27 ASP H H 8.441 0.010 1 296 143 27 ASP HA H 4.754 0.001 1 297 143 27 ASP HB2 H 2.858 0.003 2 298 143 27 ASP HB3 H 2.730 0.003 2 299 143 27 ASP C C 177.324 0.000 1 300 143 27 ASP CA C 53.727 0.042 1 301 143 27 ASP CB C 40.853 0.021 1 302 143 27 ASP N N 116.309 0.082 1 303 144 28 GLY H H 7.971 0.008 1 304 144 28 GLY HA2 H 3.956 0.003 2 305 144 28 GLY HA3 H 3.881 0.001 2 306 144 28 GLY C C 175.477 0.000 1 307 144 28 GLY CA C 46.943 0.044 1 308 144 28 GLY N N 110.403 0.021 1 309 145 29 SER H H 8.957 0.015 1 310 145 29 SER HA H 4.324 0.001 1 311 145 29 SER HB2 H 4.011 0.002 2 312 145 29 SER HB3 H 3.916 0.003 2 313 145 29 SER C C 176.547 0.000 1 314 145 29 SER CA C 59.711 0.040 1 315 145 29 SER CB C 64.447 0.078 1 316 145 29 SER N N 117.910 0.014 1 317 146 30 GLY H H 10.759 0.019 1 318 146 30 GLY HA2 H 4.305 0.009 2 319 146 30 GLY HA3 H 3.750 0.016 2 320 146 30 GLY C C 173.602 0.000 1 321 146 30 GLY CA C 45.768 0.055 1 322 146 30 GLY N N 115.488 0.015 1 323 147 31 GLN H H 7.848 0.004 1 324 147 31 GLN HA H 5.104 0.003 1 325 147 31 GLN HB2 H 1.934 0.005 2 326 147 31 GLN HB3 H 1.791 0.004 2 327 147 31 GLN HG2 H 2.125 0.007 2 328 147 31 GLN HG3 H 2.265 0.002 2 329 147 31 GLN HE21 H 7.456 0.006 1 330 147 31 GLN HE22 H 6.818 0.004 1 331 147 31 GLN C C 173.845 0.000 1 332 147 31 GLN CA C 54.001 0.047 1 333 147 31 GLN CB C 31.514 0.054 1 334 147 31 GLN CG C 33.062 0.050 1 335 147 31 GLN N N 117.718 0.122 1 336 147 31 GLN NE2 N 110.804 0.052 1 337 148 32 LEU H H 8.804 0.004 1 338 148 32 LEU HA H 4.623 0.002 1 339 148 32 LEU HB2 H 1.186 0.003 2 340 148 32 LEU HB3 H 1.354 0.002 2 341 148 32 LEU HG H 1.084 0.003 1 342 148 32 LEU HD1 H 0.493 0.002 2 343 148 32 LEU HD2 H 0.172 0.002 2 344 148 32 LEU C C 176.363 0.000 1 345 148 32 LEU CA C 52.906 0.051 1 346 148 32 LEU CB C 45.139 0.029 1 347 148 32 LEU CG C 26.823 0.034 1 348 148 32 LEU CD1 C 23.948 0.026 2 349 148 32 LEU CD2 C 26.463 0.063 2 350 148 32 LEU N N 123.029 0.112 1 351 149 33 GLN H H 8.897 0.005 1 352 149 33 GLN HA H 4.542 0.003 1 353 149 33 GLN HB2 H 2.362 0.005 2 354 149 33 GLN HB3 H 2.077 0.004 2 355 149 33 GLN HG2 H 2.540 0.022 2 356 149 33 GLN HG3 H 2.508 0.000 2 357 149 33 GLN HE21 H 6.917 0.005 1 358 149 33 GLN HE22 H 7.800 0.009 1 359 149 33 GLN C C 177.488 0.000 1 360 149 33 GLN CA C 55.408 0.066 1 361 149 33 GLN CB C 29.994 0.034 1 362 149 33 GLN CG C 34.504 0.012 1 363 149 33 GLN N N 121.068 0.059 1 364 149 33 GLN NE2 N 113.432 0.005 1 365 150 34 ASP H H 8.640 0.006 1 366 150 34 ASP HA H 4.091 0.002 1 367 150 34 ASP HB2 H 2.717 0.001 2 368 150 34 ASP HB3 H 2.634 0.003 2 369 150 34 ASP C C 178.405 0.000 1 370 150 34 ASP CA C 57.494 0.056 1 371 150 34 ASP CB C 40.170 0.006 1 372 150 34 ASP N N 121.762 0.013 1 373 151 35 ASP H H 8.644 0.007 1 374 151 35 ASP HA H 4.445 0.001 1 375 151 35 ASP HB2 H 2.725 0.000 1 376 151 35 ASP C C 177.870 0.000 1 377 151 35 ASP CA C 56.177 0.039 1 378 151 35 ASP CB C 40.301 0.011 1 379 151 35 ASP N N 117.760 0.032 1 380 152 36 GLU H H 8.000 0.011 1 381 152 36 GLU HA H 4.460 0.002 1 382 152 36 GLU HB2 H 2.218 0.002 1 383 152 36 GLU HG2 H 2.320 0.003 2 384 152 36 GLU HG3 H 2.427 0.004 2 385 152 36 GLU C C 177.433 0.000 1 386 152 36 GLU CA C 57.210 0.078 1 387 152 36 GLU CB C 30.850 0.007 1 388 152 36 GLU CG C 36.971 0.028 1 389 152 36 GLU N N 118.522 0.007 1 390 153 37 ILE H H 7.560 0.004 1 391 153 37 ILE HA H 3.573 0.002 1 392 153 37 ILE HB H 2.159 0.005 1 393 153 37 ILE HG12 H 1.520 0.004 1 394 153 37 ILE HG2 H 0.981 0.003 1 395 153 37 ILE HD1 H 0.726 0.002 1 396 153 37 ILE C C 176.881 0.000 1 397 153 37 ILE CA C 62.859 0.065 1 398 153 37 ILE CB C 36.190 0.055 1 399 153 37 ILE CG1 C 28.282 0.044 1 400 153 37 ILE CG2 C 17.756 0.018 1 401 153 37 ILE CD1 C 11.220 0.061 1 402 153 37 ILE N N 117.800 0.041 1 403 154 38 ALA H H 8.609 0.005 1 404 154 38 ALA HA H 3.996 0.001 1 405 154 38 ALA HB H 1.468 0.001 1 406 154 38 ALA C C 180.678 0.000 1 407 154 38 ALA CA C 56.202 0.062 1 408 154 38 ALA CB C 17.505 0.072 1 409 154 38 ALA N N 122.201 0.016 1 410 155 39 GLY H H 8.383 0.005 1 411 155 39 GLY HA2 H 3.826 0.001 2 412 155 39 GLY HA3 H 3.915 0.001 2 413 155 39 GLY C C 175.145 0.000 1 414 155 39 GLY CA C 46.946 0.060 1 415 155 39 GLY N N 107.412 0.082 1 416 156 40 LEU H H 7.495 0.005 1 417 156 40 LEU HA H 3.673 0.003 1 418 156 40 LEU HB2 H 0.452 0.003 2 419 156 40 LEU HB3 H 1.591 0.004 2 420 156 40 LEU HG H 1.386 0.002 1 421 156 40 LEU HD1 H 0.383 0.003 2 422 156 40 LEU HD2 H -0.017 0.003 2 423 156 40 LEU C C 180.757 0.000 1 424 156 40 LEU CA C 57.980 0.047 1 425 156 40 LEU CB C 40.902 0.019 1 426 156 40 LEU CG C 26.111 0.035 1 427 156 40 LEU CD1 C 23.122 0.022 2 428 156 40 LEU CD2 C 27.045 0.033 2 429 156 40 LEU N N 124.235 0.053 1 430 157 41 LEU H H 9.132 0.007 1 431 157 41 LEU HA H 4.308 0.003 1 432 157 41 LEU HB2 H 1.491 0.003 2 433 157 41 LEU HB3 H 2.028 0.002 2 434 157 41 LEU HG H 1.899 0.004 1 435 157 41 LEU HD1 H 0.939 0.002 2 436 157 41 LEU HD2 H 1.022 0.002 2 437 157 41 LEU C C 178.774 0.000 1 438 157 41 LEU CA C 58.185 0.067 1 439 157 41 LEU CB C 42.763 0.030 1 440 157 41 LEU CG C 27.046 0.020 1 441 157 41 LEU CD1 C 26.980 0.040 2 442 157 41 LEU CD2 C 25.181 0.037 2 443 157 41 LEU N N 123.506 0.009 1 444 158 42 LYS H H 7.917 0.009 1 445 158 42 LYS HA H 4.024 0.003 1 446 158 42 LYS HB2 H 2.140 0.005 2 447 158 42 LYS HB3 H 2.032 0.006 2 448 158 42 LYS HG2 H 1.632 0.004 2 449 158 42 LYS HG3 H 1.497 0.002 2 450 158 42 LYS HD2 H 1.774 0.002 1 451 158 42 LYS HE2 H 3.034 0.009 1 452 158 42 LYS C C 179.875 0.000 1 453 158 42 LYS CA C 60.308 0.074 1 454 158 42 LYS CB C 31.994 0.056 1 455 158 42 LYS CG C 24.748 0.042 1 456 158 42 LYS CD C 29.389 0.074 1 457 158 42 LYS CE C 42.016 0.029 1 458 158 42 LYS N N 120.582 0.043 1 459 159 43 ASP H H 8.374 0.007 1 460 159 43 ASP HA H 4.546 0.001 1 461 159 43 ASP HB2 H 2.863 0.002 1 462 159 43 ASP C C 178.675 0.000 1 463 159 43 ASP CA C 57.370 0.076 1 464 159 43 ASP CB C 40.816 0.057 1 465 159 43 ASP N N 120.187 0.034 1 466 160 44 THR H H 8.759 0.007 1 467 160 44 THR HA H 3.818 0.001 1 468 160 44 THR HB H 4.501 0.003 1 469 160 44 THR HG2 H 1.114 0.001 1 470 160 44 THR C C 175.486 0.000 1 471 160 44 THR CA C 67.072 0.087 1 472 160 44 THR CB C 68.606 0.078 1 473 160 44 THR CG2 C 20.791 0.047 1 474 160 44 THR N N 117.591 0.019 1 475 161 45 TYR H H 8.933 0.009 1 476 161 45 TYR HA H 3.777 0.003 1 477 161 45 TYR HB2 H 2.720 0.005 2 478 161 45 TYR HB3 H 3.173 0.003 2 479 161 45 TYR HD1 H 7.458 0.002 1 480 161 45 TYR HD2 H 7.458 0.002 1 481 161 45 TYR HE1 H 6.505 0.003 1 482 161 45 TYR HE2 H 6.505 0.003 1 483 161 45 TYR C C 178.226 0.000 1 484 161 45 TYR CA C 63.349 0.008 1 485 161 45 TYR CB C 37.753 0.043 1 486 161 45 TYR CD1 C 132.237 0.010 1 487 161 45 TYR CD2 C 132.237 0.010 1 488 161 45 TYR CE1 C 117.574 0.015 1 489 161 45 TYR CE2 C 117.574 0.015 1 490 161 45 TYR N N 121.054 0.053 1 491 162 46 ALA H H 7.868 0.005 1 492 162 46 ALA HA H 4.306 0.001 1 493 162 46 ALA HB H 1.631 0.001 1 494 162 46 ALA C C 181.816 0.000 1 495 162 46 ALA CA C 55.306 0.006 1 496 162 46 ALA CB C 17.875 0.045 1 497 162 46 ALA N N 121.109 0.017 1 498 163 47 GLU H H 8.160 0.007 1 499 163 47 GLU HA H 4.163 0.001 1 500 163 47 GLU HB2 H 2.115 0.001 1 501 163 47 GLU HG2 H 2.502 0.002 2 502 163 47 GLU HG3 H 2.305 0.001 2 503 163 47 GLU C C 178.524 0.000 1 504 163 47 GLU CA C 59.586 0.053 1 505 163 47 GLU CB C 29.049 0.012 1 506 163 47 GLU CG C 36.842 0.058 1 507 163 47 GLU N N 120.845 0.005 1 508 164 48 MET H H 7.996 0.008 1 509 164 48 MET HA H 4.358 0.002 1 510 164 48 MET HB2 H 2.007 0.002 2 511 164 48 MET HB3 H 1.929 0.004 2 512 164 48 MET HG2 H 2.839 0.004 2 513 164 48 MET HG3 H 2.234 0.002 2 514 164 48 MET HE H 1.202 0.002 1 515 164 48 MET C C 175.696 0.000 1 516 164 48 MET CA C 56.803 0.057 1 517 164 48 MET CB C 34.258 0.043 1 518 164 48 MET CG C 30.425 0.063 1 519 164 48 MET CE C 15.172 0.018 1 520 164 48 MET N N 115.287 0.011 1 521 165 49 GLY H H 7.905 0.008 1 522 165 49 GLY HA2 H 4.075 0.003 2 523 165 49 GLY HA3 H 4.030 0.004 2 524 165 49 GLY C C 175.574 0.000 1 525 165 49 GLY CA C 46.509 0.071 1 526 165 49 GLY N N 108.404 0.027 1 527 166 50 MET H H 8.367 0.006 1 528 166 50 MET HA H 5.049 0.003 1 529 166 50 MET HB2 H 2.822 0.005 2 530 166 50 MET HB3 H 1.635 0.005 2 531 166 50 MET HG2 H 2.438 0.003 2 532 166 50 MET HG3 H 2.360 0.002 2 533 166 50 MET HE H 1.786 0.001 1 534 166 50 MET C C 177.114 0.000 1 535 166 50 MET CA C 54.282 0.085 1 536 166 50 MET CB C 35.500 0.061 1 537 166 50 MET CG C 31.623 0.034 1 538 166 50 MET CE C 16.604 0.013 1 539 166 50 MET N N 117.739 0.036 1 540 167 51 SER H H 8.724 0.004 1 541 167 51 SER HB2 H 3.936 0.004 2 542 167 51 SER HB3 H 4.080 0.003 2 543 167 51 SER CB C 62.691 0.022 1 544 167 51 SER N N 117.619 0.049 1 545 168 52 ASN HA H 4.507 0.002 1 546 168 52 ASN HB2 H 2.482 0.004 2 547 168 52 ASN HB3 H 2.515 0.006 2 548 168 52 ASN HD21 H 7.248 0.009 1 549 168 52 ASN HD22 H 6.605 0.005 1 550 168 52 ASN C C 174.856 0.000 1 551 168 52 ASN CA C 54.802 0.057 1 552 168 52 ASN CB C 36.631 0.065 1 553 168 52 ASN ND2 N 112.994 0.033 1 554 169 53 PHE H H 8.207 0.007 1 555 169 53 PHE HA H 4.758 0.002 1 556 169 53 PHE HB2 H 2.931 0.005 2 557 169 53 PHE HB3 H 3.606 0.004 2 558 169 53 PHE HD1 H 7.204 0.003 1 559 169 53 PHE HD2 H 7.204 0.003 1 560 169 53 PHE HE1 H 7.425 0.002 1 561 169 53 PHE HE2 H 7.425 0.002 1 562 169 53 PHE HZ H 7.360 0.001 1 563 169 53 PHE C C 173.857 0.000 1 564 169 53 PHE CA C 56.958 0.030 1 565 169 53 PHE CB C 39.674 0.050 1 566 169 53 PHE CD1 C 131.631 0.012 1 567 169 53 PHE CD2 C 131.631 0.012 1 568 169 53 PHE CE1 C 131.943 0.020 1 569 169 53 PHE CE2 C 131.943 0.020 1 570 169 53 PHE CZ C 129.859 0.004 1 571 169 53 PHE N N 118.132 0.004 1 572 170 54 THR H H 7.246 0.008 1 573 170 54 THR HA H 3.212 0.002 1 574 170 54 THR HB H 3.899 0.002 1 575 170 54 THR HG2 H 1.119 0.002 1 576 170 54 THR CA C 61.901 0.086 1 577 170 54 THR CB C 69.629 0.044 1 578 170 54 THR CG2 C 21.062 0.042 1 579 170 54 THR N N 117.443 0.021 1 580 171 55 PRO HA H 4.518 0.004 1 581 171 55 PRO HB2 H 2.437 0.003 2 582 171 55 PRO HB3 H 1.796 0.005 2 583 171 55 PRO HG2 H 1.961 0.002 2 584 171 55 PRO HG3 H 1.800 0.007 2 585 171 55 PRO HD2 H 2.978 0.005 2 586 171 55 PRO HD3 H 2.855 0.002 2 587 171 55 PRO C C 176.002 0.000 1 588 171 55 PRO CA C 62.507 0.081 1 589 171 55 PRO CB C 32.647 0.065 1 590 171 55 PRO CG C 27.645 0.016 1 591 171 55 PRO CD C 50.808 0.034 1 592 172 56 THR H H 8.843 0.005 1 593 172 56 THR HA H 4.332 0.003 1 594 172 56 THR HB H 4.684 0.001 1 595 172 56 THR HG2 H 1.324 0.002 1 596 172 56 THR C C 175.486 0.000 1 597 172 56 THR CA C 60.358 0.057 1 598 172 56 THR CB C 71.543 0.074 1 599 172 56 THR CG2 C 21.753 0.028 1 600 172 56 THR N N 112.292 0.005 1 601 173 57 LYS H H 8.762 0.005 1 602 173 57 LYS HA H 3.889 0.002 1 603 173 57 LYS HB2 H 1.872 0.001 2 604 173 57 LYS HB3 H 1.777 0.002 2 605 173 57 LYS HG2 H 1.451 0.003 1 606 173 57 LYS HD2 H 1.697 0.002 1 607 173 57 LYS HE2 H 2.996 0.001 1 608 173 57 LYS C C 178.902 0.000 1 609 173 57 LYS CA C 59.603 0.069 1 610 173 57 LYS CB C 31.931 0.032 1 611 173 57 LYS CG C 24.966 0.077 1 612 173 57 LYS CD C 29.339 0.035 1 613 173 57 LYS CE C 41.836 0.083 1 614 173 57 LYS N N 119.936 0.021 1 615 174 58 GLU H H 8.298 0.008 1 616 174 58 GLU HA H 3.914 0.001 1 617 174 58 GLU HB2 H 1.853 0.004 2 618 174 58 GLU HB3 H 1.974 0.001 2 619 174 58 GLU HG2 H 2.376 0.001 2 620 174 58 GLU HG3 H 2.205 0.004 2 621 174 58 GLU C C 178.281 0.000 1 622 174 58 GLU CA C 60.051 0.046 1 623 174 58 GLU CB C 28.681 0.002 1 624 174 58 GLU CG C 36.941 0.075 1 625 174 58 GLU N N 119.160 0.024 1 626 175 59 ASP H H 7.507 0.008 1 627 175 59 ASP HA H 3.949 0.002 1 628 175 59 ASP HB2 H 2.583 0.005 2 629 175 59 ASP HB3 H 1.505 0.006 2 630 175 59 ASP C C 177.912 0.000 1 631 175 59 ASP CA C 57.034 0.039 1 632 175 59 ASP CB C 40.068 0.012 1 633 175 59 ASP N N 120.308 0.024 1 634 176 60 VAL H H 7.734 0.008 1 635 176 60 VAL HA H 3.518 0.003 1 636 176 60 VAL HB H 2.134 0.003 1 637 176 60 VAL HG1 H 1.034 0.001 2 638 176 60 VAL HG2 H 0.993 0.002 2 639 176 60 VAL C C 176.803 0.000 1 640 176 60 VAL CA C 67.101 0.048 1 641 176 60 VAL CB C 31.622 0.002 1 642 176 60 VAL CG1 C 21.660 0.032 2 643 176 60 VAL CG2 C 24.165 0.039 2 644 176 60 VAL N N 118.451 0.040 1 645 177 61 LYS H H 7.701 0.006 1 646 177 61 LYS HA H 3.958 0.001 1 647 177 61 LYS HB2 H 1.905 0.002 1 648 177 61 LYS HG2 H 1.558 0.003 2 649 177 61 LYS HG3 H 1.385 0.002 2 650 177 61 LYS HD2 H 1.681 0.001 1 651 177 61 LYS HE2 H 2.933 0.001 1 652 177 61 LYS C C 179.223 0.000 1 653 177 61 LYS CA C 59.836 0.023 1 654 177 61 LYS CB C 32.170 0.080 1 655 177 61 LYS CG C 24.877 0.057 1 656 177 61 LYS CD C 29.216 0.045 1 657 177 61 LYS CE C 41.808 0.085 1 658 177 61 LYS N N 118.334 0.029 1 659 178 62 ILE H H 7.574 0.006 1 660 178 62 ILE HA H 3.790 0.002 1 661 178 62 ILE HB H 1.829 0.004 1 662 178 62 ILE HG12 H 1.179 0.004 2 663 178 62 ILE HG13 H 1.628 0.003 2 664 178 62 ILE HG2 H 0.918 0.001 1 665 178 62 ILE HD1 H 0.808 0.002 1 666 178 62 ILE C C 178.937 0.000 1 667 178 62 ILE CA C 64.291 0.064 1 668 178 62 ILE CB C 37.797 0.075 1 669 178 62 ILE CG1 C 29.005 0.051 1 670 178 62 ILE CG2 C 17.294 0.020 1 671 178 62 ILE CD1 C 12.667 0.025 1 672 178 62 ILE N N 119.043 0.031 1 673 179 63 TRP H H 8.292 0.013 1 674 179 63 TRP HA H 4.600 0.002 1 675 179 63 TRP HB2 H 3.351 0.002 2 676 179 63 TRP HB3 H 3.306 0.002 2 677 179 63 TRP HD1 H 7.225 0.003 1 678 179 63 TRP HE1 H 10.254 0.008 1 679 179 63 TRP HE3 H 7.439 0.003 1 680 179 63 TRP HZ2 H 7.313 0.002 1 681 179 63 TRP HZ3 H 6.839 0.002 1 682 179 63 TRP HH2 H 7.031 0.001 1 683 179 63 TRP C C 179.429 0.000 1 684 179 63 TRP CA C 59.501 0.078 1 685 179 63 TRP CB C 28.586 0.053 1 686 179 63 TRP CD1 C 125.062 0.008 1 687 179 63 TRP CE3 C 120.442 0.015 1 688 179 63 TRP CZ2 C 114.136 0.022 1 689 179 63 TRP CZ3 C 120.603 0.008 1 690 179 63 TRP CH2 C 123.194 0.010 1 691 179 63 TRP N N 121.607 0.056 1 692 179 63 TRP NE1 N 128.741 0.019 1 693 180 64 LEU H H 8.813 0.028 1 694 180 64 LEU HA H 4.028 0.006 1 695 180 64 LEU HB2 H 1.632 0.003 2 696 180 64 LEU HB3 H 1.942 0.002 2 697 180 64 LEU HG H 1.941 0.002 1 698 180 64 LEU HD1 H 0.907 0.002 2 699 180 64 LEU HD2 H 0.864 0.001 2 700 180 64 LEU C C 178.910 0.000 1 701 180 64 LEU CA C 57.316 0.035 1 702 180 64 LEU CB C 41.793 0.033 1 703 180 64 LEU CG C 27.001 0.048 1 704 180 64 LEU CD1 C 26.098 0.035 2 705 180 64 LEU CD2 C 23.408 0.010 2 706 180 64 LEU N N 119.562 0.016 1 707 181 65 GLN H H 7.864 0.009 1 708 181 65 GLN HA H 4.181 0.001 1 709 181 65 GLN HB2 H 2.277 0.003 2 710 181 65 GLN HB3 H 2.214 0.002 2 711 181 65 GLN HG2 H 2.443 0.002 2 712 181 65 GLN HG3 H 2.594 0.003 2 713 181 65 GLN HE21 H 7.515 0.002 1 714 181 65 GLN HE22 H 6.823 0.003 1 715 181 65 GLN C C 177.656 0.000 1 716 181 65 GLN CA C 58.093 0.059 1 717 181 65 GLN CB C 28.300 0.000 1 718 181 65 GLN CG C 34.264 0.054 1 719 181 65 GLN N N 118.016 0.039 1 720 181 65 GLN NE2 N 111.374 0.004 1 721 182 66 MET H H 7.853 0.006 1 722 182 66 MET HA H 4.341 0.002 1 723 182 66 MET HB2 H 2.216 0.003 2 724 182 66 MET HB3 H 2.163 0.004 2 725 182 66 MET HG2 H 2.841 0.002 2 726 182 66 MET HG3 H 2.654 0.002 2 727 182 66 MET HE H 2.145 0.001 1 728 182 66 MET C C 176.490 0.000 1 729 182 66 MET CA C 56.739 0.059 1 730 182 66 MET CB C 33.229 0.030 1 731 182 66 MET CG C 32.288 0.034 1 732 182 66 MET CE C 17.000 0.009 1 733 182 66 MET N N 116.941 0.075 1 734 183 67 ALA H H 7.786 0.035 1 735 183 67 ALA HA H 4.298 0.001 1 736 183 67 ALA HB H 1.318 0.004 1 737 183 67 ALA C C 177.307 0.000 1 738 183 67 ALA CA C 52.885 0.099 1 739 183 67 ALA CB C 19.380 0.025 1 740 183 67 ALA N N 122.321 0.152 1 741 184 68 ASP H H 8.120 0.050 1 742 184 68 ASP HA H 4.789 0.008 1 743 184 68 ASP HB2 H 2.875 0.008 2 744 184 68 ASP HB3 H 2.608 0.001 2 745 184 68 ASP C C 176.572 0.000 1 746 184 68 ASP CA C 53.872 0.028 1 747 184 68 ASP CB C 40.299 0.007 1 748 184 68 ASP N N 118.520 0.117 1 749 185 69 THR H H 8.103 0.014 1 750 185 69 THR HA H 4.275 0.001 1 751 185 69 THR HB H 4.369 0.001 1 752 185 69 THR HG2 H 1.260 0.006 1 753 185 69 THR CA C 62.914 0.015 1 754 185 69 THR CB C 69.367 0.011 1 755 185 69 THR CG2 C 21.881 0.021 1 756 185 69 THR N N 114.150 0.102 1 757 186 70 ASN HA H 4.785 0.002 1 758 186 70 ASN HB2 H 2.896 0.001 1 759 186 70 ASN HD21 H 7.019 0.012 1 760 186 70 ASN HD22 H 7.793 0.011 1 761 186 70 ASN CA C 53.114 0.019 1 762 186 70 ASN CB C 38.614 0.014 1 763 186 70 ASN ND2 N 114.187 0.014 1 764 187 71 SER HA H 4.371 0.000 1 765 187 71 SER HB2 H 3.937 0.000 1 766 187 71 SER CA C 58.485 0.000 1 767 187 71 SER CB C 63.079 0.024 1 768 188 72 ASP HA H 4.684 0.002 1 769 188 72 ASP HB2 H 2.944 0.001 2 770 188 72 ASP HB3 H 2.630 0.003 2 771 188 72 ASP CA C 53.678 0.023 1 772 188 72 ASP CB C 40.916 0.014 1 773 189 73 GLY HA2 H 4.194 0.002 2 774 189 73 GLY HA3 H 3.789 0.001 2 775 189 73 GLY C C 173.474 0.000 1 776 189 73 GLY CA C 45.685 0.041 1 777 190 74 SER H H 7.941 0.005 1 778 190 74 SER HA H 5.101 0.005 1 779 190 74 SER HB2 H 3.694 0.006 2 780 190 74 SER HB3 H 3.622 0.004 2 781 190 74 SER C C 173.575 0.000 1 782 190 74 SER CA C 57.375 0.003 1 783 190 74 SER CB C 65.726 0.066 1 784 190 74 SER N N 114.783 0.118 1 785 191 75 VAL H H 9.197 0.002 1 786 191 75 VAL HA H 4.808 0.008 1 787 191 75 VAL HB H 2.168 0.001 1 788 191 75 VAL HG1 H 1.093 0.002 2 789 191 75 VAL HG2 H 0.998 0.002 2 790 191 75 VAL C C 174.911 0.000 1 791 191 75 VAL CA C 60.774 0.041 1 792 191 75 VAL CB C 35.560 0.093 1 793 191 75 VAL CG1 C 21.737 0.038 2 794 191 75 VAL CG2 C 20.866 0.031 2 795 191 75 VAL N N 121.265 0.009 1 796 192 76 SER H H 8.904 0.011 1 797 192 76 SER HA H 5.271 0.002 1 798 192 76 SER HB2 H 4.089 0.002 2 799 192 76 SER HB3 H 4.401 0.002 2 800 192 76 SER C C 175.022 0.000 1 801 192 76 SER CA C 56.430 0.056 1 802 192 76 SER CB C 66.431 0.069 1 803 192 76 SER N N 121.390 0.016 1 804 193 77 LEU H H 8.354 0.009 1 805 193 77 LEU HA H 3.019 0.004 1 806 193 77 LEU HB2 H 1.471 0.005 2 807 193 77 LEU HB3 H 0.731 0.003 2 808 193 77 LEU HG H 1.404 0.003 1 809 193 77 LEU HD1 H 0.683 0.001 2 810 193 77 LEU HD2 H 0.837 0.003 2 811 193 77 LEU C C 178.042 0.000 1 812 193 77 LEU CA C 58.252 0.043 1 813 193 77 LEU CB C 40.363 0.055 1 814 193 77 LEU CG C 26.556 0.034 1 815 193 77 LEU CD1 C 22.794 0.025 2 816 193 77 LEU CD2 C 25.981 0.063 2 817 193 77 LEU N N 122.459 0.038 1 818 194 78 GLU H H 8.502 0.008 1 819 194 78 GLU HA H 3.913 0.001 1 820 194 78 GLU HB2 H 1.976 0.001 1 821 194 78 GLU HG2 H 2.255 0.007 2 822 194 78 GLU HG3 H 2.368 0.001 2 823 194 78 GLU C C 179.649 0.000 1 824 194 78 GLU CA C 60.276 0.054 1 825 194 78 GLU CB C 28.949 0.001 1 826 194 78 GLU CG C 37.269 0.028 1 827 194 78 GLU N N 117.235 0.009 1 828 195 79 GLU H H 7.583 0.004 1 829 195 79 GLU HA H 4.194 0.003 1 830 195 79 GLU HB2 H 2.519 0.007 2 831 195 79 GLU HB3 H 2.087 0.001 2 832 195 79 GLU HG2 H 2.516 0.001 2 833 195 79 GLU HG3 H 2.381 0.002 2 834 195 79 GLU C C 179.228 0.000 1 835 195 79 GLU CA C 58.780 0.017 1 836 195 79 GLU CB C 29.788 0.065 1 837 195 79 GLU CG C 37.290 0.024 1 838 195 79 GLU N N 119.422 0.017 1 839 196 80 TYR H H 8.727 0.004 1 840 196 80 TYR HA H 4.344 0.002 1 841 196 80 TYR HB2 H 3.128 0.003 1 842 196 80 TYR HD1 H 6.916 0.002 1 843 196 80 TYR HD2 H 6.916 0.002 1 844 196 80 TYR HE1 H 6.689 0.001 1 845 196 80 TYR HE2 H 6.689 0.001 1 846 196 80 TYR C C 176.975 0.000 1 847 196 80 TYR CA C 61.126 0.014 1 848 196 80 TYR CB C 38.477 0.006 1 849 196 80 TYR CD1 C 132.375 0.014 1 850 196 80 TYR CD2 C 132.375 0.014 1 851 196 80 TYR CE1 C 117.850 0.010 1 852 196 80 TYR CE2 C 117.850 0.010 1 853 196 80 TYR N N 122.734 0.023 1 854 197 81 GLU H H 8.829 0.008 1 855 197 81 GLU HA H 3.294 0.002 1 856 197 81 GLU HB2 H 2.192 0.003 2 857 197 81 GLU HB3 H 1.920 0.003 2 858 197 81 GLU HG2 H 2.666 0.002 2 859 197 81 GLU HG3 H 1.747 0.003 2 860 197 81 GLU C C 177.929 0.000 1 861 197 81 GLU CA C 60.580 0.035 1 862 197 81 GLU CB C 29.324 0.059 1 863 197 81 GLU CG C 37.306 0.031 1 864 197 81 GLU N N 118.190 0.030 1 865 198 82 ASP H H 7.407 0.003 1 866 198 82 ASP HA H 4.269 0.001 1 867 198 82 ASP HB2 H 2.808 0.000 2 868 198 82 ASP HB3 H 2.749 0.004 2 869 198 82 ASP C C 178.153 0.000 1 870 198 82 ASP CA C 57.536 0.037 1 871 198 82 ASP CB C 41.199 0.002 1 872 198 82 ASP N N 117.112 0.092 1 873 199 83 LEU H H 7.643 0.009 1 874 199 83 LEU HA H 3.647 0.002 1 875 199 83 LEU HB2 H 1.763 0.003 2 876 199 83 LEU HB3 H 1.297 0.004 2 877 199 83 LEU HG H 1.615 0.006 1 878 199 83 LEU HD1 H 0.760 0.005 2 879 199 83 LEU HD2 H 0.839 0.003 2 880 199 83 LEU C C 178.913 0.000 1 881 199 83 LEU CA C 58.493 0.102 1 882 199 83 LEU CB C 41.093 0.033 1 883 199 83 LEU CG C 27.025 0.043 1 884 199 83 LEU CD1 C 25.727 0.019 2 885 199 83 LEU CD2 C 25.522 0.015 2 886 199 83 LEU N N 121.533 0.009 1 887 200 84 ILE H H 8.099 0.008 1 888 200 84 ILE HA H 3.525 0.003 1 889 200 84 ILE HB H 1.977 0.003 1 890 200 84 ILE HG12 H 0.577 0.002 2 891 200 84 ILE HG13 H 1.021 0.003 2 892 200 84 ILE HG2 H 0.419 0.004 1 893 200 84 ILE HD1 H 0.429 0.003 1 894 200 84 ILE C C 179.336 0.000 1 895 200 84 ILE CA C 61.609 0.065 1 896 200 84 ILE CB C 34.305 0.029 1 897 200 84 ILE CG1 C 26.684 0.034 1 898 200 84 ILE CG2 C 16.972 0.021 1 899 200 84 ILE CD1 C 9.068 0.036 1 900 200 84 ILE N N 120.310 0.028 1 901 201 85 ILE H H 8.345 0.006 1 902 201 85 ILE HA H 3.310 0.001 1 903 201 85 ILE HB H 2.041 0.003 1 904 201 85 ILE HG12 H 1.338 0.001 2 905 201 85 ILE HG13 H 1.111 0.003 2 906 201 85 ILE HG2 H 0.663 0.003 1 907 201 85 ILE HD1 H 0.135 0.003 1 908 201 85 ILE C C 177.921 0.000 1 909 201 85 ILE CA C 64.207 0.060 1 910 201 85 ILE CB C 35.842 0.015 1 911 201 85 ILE CG1 C 27.588 0.038 1 912 201 85 ILE CG2 C 17.141 0.055 1 913 201 85 ILE CD1 C 10.752 0.056 1 914 201 85 ILE N N 121.976 0.021 1 915 202 86 LYS H H 7.853 0.007 1 916 202 86 LYS HA H 3.943 0.003 1 917 202 86 LYS HB2 H 1.354 0.002 2 918 202 86 LYS HB3 H 1.128 0.006 2 919 202 86 LYS HG2 H 1.378 0.004 2 920 202 86 LYS HG3 H 1.189 0.001 2 921 202 86 LYS HD2 H 1.378 0.005 2 922 202 86 LYS HD3 H 1.439 0.004 2 923 202 86 LYS HE2 H 2.903 0.006 2 924 202 86 LYS HE3 H 2.873 0.001 2 925 202 86 LYS C C 180.082 0.000 1 926 202 86 LYS CA C 59.533 0.032 1 927 202 86 LYS CB C 31.448 0.040 1 928 202 86 LYS CG C 25.799 0.065 1 929 202 86 LYS CD C 28.803 0.050 1 930 202 86 LYS CE C 42.127 0.113 1 931 202 86 LYS N N 119.349 0.043 1 932 203 87 SER H H 8.020 0.006 1 933 203 87 SER HA H 4.111 0.003 1 934 203 87 SER HB2 H 3.824 0.003 2 935 203 87 SER HB3 H 4.074 0.006 2 936 203 87 SER C C 176.138 0.000 1 937 203 87 SER CA C 61.335 0.051 1 938 203 87 SER CB C 62.703 0.051 1 939 203 87 SER N N 116.670 0.027 1 940 204 88 LEU H H 8.428 0.008 1 941 204 88 LEU HA H 3.917 0.003 1 942 204 88 LEU HB2 H 1.009 0.003 2 943 204 88 LEU HB3 H 1.869 0.002 2 944 204 88 LEU HG H 1.886 0.005 1 945 204 88 LEU HD1 H 0.569 0.002 2 946 204 88 LEU HD2 H 0.607 0.003 2 947 204 88 LEU C C 178.902 0.000 1 948 204 88 LEU CA C 57.650 0.052 1 949 204 88 LEU CB C 40.375 0.023 1 950 204 88 LEU CG C 26.219 0.040 1 951 204 88 LEU CD1 C 26.595 0.021 2 952 204 88 LEU CD2 C 22.211 0.016 2 953 204 88 LEU N N 125.180 0.021 1 954 205 89 GLN H H 8.114 0.006 1 955 205 89 GLN HA H 4.226 0.003 1 956 205 89 GLN HB2 H 2.235 0.003 2 957 205 89 GLN HB3 H 2.051 0.002 2 958 205 89 GLN HG2 H 2.320 0.002 2 959 205 89 GLN HG3 H 2.548 0.003 2 960 205 89 GLN HE21 H 7.327 0.009 1 961 205 89 GLN HE22 H 6.808 0.007 1 962 205 89 GLN C C 180.891 0.000 1 963 205 89 GLN CA C 58.881 0.074 1 964 205 89 GLN CB C 28.593 0.017 1 965 205 89 GLN CG C 34.909 0.029 1 966 205 89 GLN N N 118.149 0.015 1 967 205 89 GLN NE2 N 111.426 0.036 1 968 206 90 LYS H H 7.898 0.005 1 969 206 90 LYS HA H 4.104 0.002 1 970 206 90 LYS HB2 H 2.159 0.009 2 971 206 90 LYS HB3 H 2.053 0.001 2 972 206 90 LYS HG2 H 1.638 0.005 1 973 206 90 LYS HD2 H 1.844 0.003 1 974 206 90 LYS HE2 H 3.046 0.003 1 975 206 90 LYS C C 177.489 0.000 1 976 206 90 LYS CA C 58.988 0.047 1 977 206 90 LYS CB C 32.100 0.039 1 978 206 90 LYS CG C 25.462 0.065 1 979 206 90 LYS CD C 29.295 0.084 1 980 206 90 LYS CE C 41.982 0.098 1 981 206 90 LYS N N 121.874 0.041 1 982 207 91 ALA H H 7.526 0.004 1 983 207 91 ALA HA H 4.124 0.002 1 984 207 91 ALA HB H 1.163 0.002 1 985 207 91 ALA C C 176.887 0.000 1 986 207 91 ALA CA C 52.363 0.025 1 987 207 91 ALA CB C 18.221 0.025 1 988 207 91 ALA N N 119.766 0.017 1 989 208 92 GLY H H 7.636 0.000 1 990 208 92 GLY HA2 H 4.155 0.003 2 991 208 92 GLY HA3 H 3.653 0.002 2 992 208 92 GLY C C 174.386 0.000 1 993 208 92 GLY CA C 45.109 0.076 1 994 208 92 GLY N N 105.375 0.000 1 995 209 93 ILE H H 7.709 0.009 1 996 209 93 ILE HA H 3.918 0.002 1 997 209 93 ILE HB H 1.574 0.002 1 998 209 93 ILE HG12 H 1.186 0.003 1 999 209 93 ILE HG2 H 0.673 0.006 1 1000 209 93 ILE HD1 H 0.684 0.002 1 1001 209 93 ILE C C 175.209 0.000 1 1002 209 93 ILE CA C 59.701 0.082 1 1003 209 93 ILE CB C 37.086 0.037 1 1004 209 93 ILE CG1 C 28.223 0.041 1 1005 209 93 ILE CG2 C 17.046 0.023 1 1006 209 93 ILE CD1 C 11.882 0.010 1 1007 209 93 ILE N N 122.742 0.029 1 1008 210 94 ARG H H 8.381 0.007 1 1009 210 94 ARG HA H 4.183 0.002 1 1010 210 94 ARG HB2 H 1.764 0.003 1 1011 210 94 ARG HG2 H 1.645 0.003 2 1012 210 94 ARG HG3 H 1.421 0.002 2 1013 210 94 ARG HD2 H 3.230 0.001 2 1014 210 94 ARG HD3 H 3.176 0.003 2 1015 210 94 ARG C C 175.371 0.000 1 1016 210 94 ARG CA C 56.325 0.045 1 1017 210 94 ARG CB C 29.969 0.041 1 1018 210 94 ARG CG C 27.331 0.067 1 1019 210 94 ARG CD C 43.191 0.058 1 1020 210 94 ARG N N 127.803 0.032 1 1021 211 95 VAL H H 8.327 0.005 1 1022 211 95 VAL HA H 4.322 0.003 1 1023 211 95 VAL HB H 1.991 0.002 1 1024 211 95 VAL HG1 H 0.764 0.003 2 1025 211 95 VAL HG2 H 0.782 0.004 2 1026 211 95 VAL C C 175.188 0.000 1 1027 211 95 VAL CA C 61.785 0.076 1 1028 211 95 VAL CB C 32.999 0.049 1 1029 211 95 VAL CG1 C 22.197 0.031 2 1030 211 95 VAL CG2 C 20.013 0.034 2 1031 211 95 VAL N N 125.726 0.074 1 1032 212 96 GLU H H 8.556 0.005 1 1033 212 96 GLU HA H 4.622 0.001 1 1034 212 96 GLU HB2 H 1.831 0.002 2 1035 212 96 GLU HB3 H 1.992 0.000 2 1036 212 96 GLU HG2 H 2.188 0.001 1 1037 212 96 GLU C C 175.545 0.000 1 1038 212 96 GLU CA C 55.141 0.064 1 1039 212 96 GLU CB C 32.066 0.026 1 1040 212 96 GLU CG C 36.156 0.038 1 1041 212 96 GLU N N 126.158 0.063 1 1042 213 97 LYS H H 8.717 0.005 1 1043 213 97 LYS HA H 4.231 0.002 1 1044 213 97 LYS HB2 H 1.699 0.003 2 1045 213 97 LYS HB3 H 1.628 0.004 2 1046 213 97 LYS HG2 H 1.278 0.006 2 1047 213 97 LYS HG3 H 1.197 0.002 2 1048 213 97 LYS HD2 H 1.574 0.001 1 1049 213 97 LYS HE2 H 2.881 0.001 1 1050 213 97 LYS C C 176.731 0.000 1 1051 213 97 LYS CA C 56.634 0.055 1 1052 213 97 LYS CB C 33.086 0.044 1 1053 213 97 LYS CG C 25.326 0.047 1 1054 213 97 LYS CD C 29.244 0.069 1 1055 213 97 LYS CE C 41.813 0.035 1 1056 213 97 LYS N N 124.940 0.058 1 1057 214 98 GLN H H 8.680 0.006 1 1058 214 98 GLN HA H 4.273 0.001 1 1059 214 98 GLN HB2 H 1.807 0.001 2 1060 214 98 GLN HB3 H 2.012 0.002 2 1061 214 98 GLN HG2 H 2.197 0.001 1 1062 214 98 GLN HE21 H 7.347 0.010 1 1063 214 98 GLN HE22 H 7.051 0.002 1 1064 214 98 GLN C C 175.571 0.000 1 1065 214 98 GLN CA C 55.499 0.047 1 1066 214 98 GLN CB C 29.432 0.034 1 1067 214 98 GLN CG C 33.926 0.036 1 1068 214 98 GLN N N 123.325 0.035 1 1069 214 98 GLN NE2 N 112.820 0.020 1 1070 215 99 SER H H 8.419 0.009 1 1071 215 99 SER HA H 4.404 0.001 1 1072 215 99 SER HB2 H 3.794 0.003 1 1073 215 99 SER C C 174.011 0.000 1 1074 215 99 SER CA C 58.067 0.069 1 1075 215 99 SER CB C 63.687 0.065 1 1076 215 99 SER N N 117.696 0.037 1 1077 216 100 LEU H H 8.295 0.006 1 1078 216 100 LEU HA H 4.351 0.001 1 1079 216 100 LEU HB2 H 1.500 0.004 2 1080 216 100 LEU HB3 H 1.597 0.001 2 1081 216 100 LEU HG H 1.568 0.008 1 1082 216 100 LEU HD1 H 0.837 0.001 2 1083 216 100 LEU HD2 H 0.900 0.001 2 1084 216 100 LEU C C 176.560 0.000 1 1085 216 100 LEU CA C 55.017 0.033 1 1086 216 100 LEU CB C 42.449 0.024 1 1087 216 100 LEU CG C 27.051 0.046 1 1088 216 100 LEU CD1 C 23.417 0.020 2 1089 216 100 LEU CD2 C 24.950 0.029 2 1090 216 100 LEU N N 124.279 0.026 1 1091 217 101 VAL H H 7.952 0.007 1 1092 217 101 VAL HA H 4.049 0.001 1 1093 217 101 VAL HB H 1.954 0.001 1 1094 217 101 VAL HG1 H 0.843 0.002 2 1095 217 101 VAL HG2 H 0.835 0.003 2 1096 217 101 VAL C C 174.662 0.000 1 1097 217 101 VAL CA C 62.060 0.072 1 1098 217 101 VAL CB C 32.985 0.041 1 1099 217 101 VAL CG1 C 21.132 0.039 2 1100 217 101 VAL CG2 C 20.332 0.014 2 1101 217 101 VAL N N 120.943 0.027 1 1102 218 102 PHE H H 7.778 0.006 1 1103 218 102 PHE HA H 4.431 0.002 1 1104 218 102 PHE HB2 H 2.924 0.004 2 1105 218 102 PHE HB3 H 3.131 0.009 2 1106 218 102 PHE HD1 H 7.218 0.007 1 1107 218 102 PHE HD2 H 7.218 0.007 1 1108 218 102 PHE HE1 H 7.313 0.001 1 1109 218 102 PHE HE2 H 7.313 0.001 1 1110 218 102 PHE HZ H 7.288 0.023 1 1111 218 102 PHE CA C 58.968 0.019 1 1112 218 102 PHE CB C 40.466 0.055 1 1113 218 102 PHE CD1 C 132.045 0.000 1 1114 218 102 PHE CD2 C 132.045 0.000 1 1115 218 102 PHE CE1 C 131.071 0.009 1 1116 218 102 PHE CE2 C 131.071 0.009 1 1117 218 102 PHE CZ C 129.444 0.002 1 1118 218 102 PHE N N 129.080 0.024 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 0.5931 0.0945 2 5 LYS N 0.6243 0.0089 3 6 TYR N 0.6184 0.0062 4 7 ASN N 0.5844 0.0123 5 9 GLU N 0.5141 0.0506 6 10 VAL N 0.6494 0.0208 7 11 GLU N 0.6503 0.0260 8 12 ALA N 0.6143 0.0046 9 13 LYS N 0.6445 0.0202 10 14 LEU N 0.6286 0.0173 11 15 ASP N 0.6239 0.0395 12 16 VAL N 0.6445 0.0094 13 17 ALA N 0.6073 0.0286 14 18 ARG N 0.6510 0.0195 15 19 ARG N 0.6143 0.0063 16 20 LEU N 0.6045 0.0301 17 21 PHE N 0.6449 0.0188 18 22 LYS N 0.6530 0.0229 19 23 ARG N 0.6348 0.0322 20 24 TYR N 0.6661 0.0174 21 25 ASP N 0.8364 0.1359 22 26 LYS N 0.6672 0.0156 23 27 ASP N 0.5605 0.0178 24 28 GLY N 0.6096 0.0335 25 29 SER N 0.6473 0.0156 26 30 GLY N 0.5982 0.0185 27 31 GLN N 0.6187 0.0202 28 32 LEU N 0.5982 0.0192 29 34 ASP N 0.5391 0.0294 30 35 ASP N 0.5599 0.0149 31 36 GLU N 0.5870 0.0307 32 37 ILE N 0.5995 0.0273 33 38 ALA N 0.5610 0.0220 34 39 GLY N 0.5586 0.0108 35 40 LEU N 0.5967 0.0289 36 41 LEU N 0.6006 0.0180 37 42 LYS N 0.6093 0.0061 38 43 ASP N 0.6080 0.0123 39 44 THR N 0.6092 0.0235 40 45 TYR N 0.6094 0.0134 41 46 ALA N 0.6141 0.0149 42 47 GLU N 0.6179 0.0205 43 48 MET N 0.6491 0.0260 44 49 GLY N 0.5859 0.0165 45 50 MET N 0.6330 0.0154 46 51 SER N 0.4986 0.0521 47 53 PHE N 0.5709 0.0142 48 54 THR N 0.5971 0.0127 49 56 THR N 0.6576 0.0160 50 57 LYS N 0.4905 0.0534 51 58 GLU N 0.5508 0.0103 52 59 ASP N 0.5982 0.0240 53 60 VAL N 0.6117 0.0242 54 61 LYS N 0.5874 0.0086 55 62 ILE N 0.5579 0.0290 56 63 TRP N 0.5958 0.0301 57 65 GLN N 0.5917 0.0252 58 66 MET N 0.6211 0.1231 59 67 ALA N 0.5962 0.0300 60 74 SER N 0.5715 0.0240 61 75 VAL N 0.5000 0.0452 62 77 LEU N 0.5820 0.0432 63 78 GLU N 0.6088 0.0113 64 79 GLU N 0.6376 0.0275 65 80 TYR N 0.5743 0.0140 66 81 GLU N 0.5878 0.0180 67 82 ASP N 0.5902 0.0170 68 83 LEU N 0.6064 0.0118 69 84 ILE N 0.5801 0.0464 70 85 ILE N 0.5964 0.0099 71 86 LYS N 0.5887 0.0074 72 87 SER N 0.5818 0.0193 73 88 LEU N 0.5588 0.0160 74 89 GLN N 0.6051 0.0177 75 90 LYS N 0.6057 0.0121 76 91 ALA N 0.6028 0.0080 77 92 GLY N 0.6406 0.0291 78 93 ILE N 0.6494 0.0182 79 94 ARG N 0.5818 0.0101 80 95 VAL N 0.6110 0.0125 81 96 GLU N 0.5614 0.0279 82 97 LYS N 0.5071 0.0489 83 98 GLN N 0.5283 0.0512 84 99 SER N 0.5722 0.1279 85 100 LEU N 0.5915 0.1038 86 101 VAL N 0.6487 0.0310 87 102 PHE N 0.9562 0.0104 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 0.1536 0.0309 . . 2 5 LYS N 0.1826 0.0141 . . 3 6 TYR N 0.1192 0.0023 . . 4 7 ASN N 0.1193 0.0146 . . 5 9 GLU N 0.0988 0.0094 . . 6 10 VAL N 0.1101 0.0033 . . 7 11 GLU N 0.1001 0.0042 . . 8 12 ALA N 0.1026 0.0025 . . 9 13 LYS N 0.1083 0.0045 . . 10 14 LEU N 0.1057 0.0024 . . 11 15 ASP N 0.1045 0.0069 . . 12 16 VAL N 0.1182 0.0057 . . 13 17 ALA N 0.1092 0.0118 . . 14 18 ARG N 0.1020 0.0102 . . 15 19 ARG N 0.1051 0.0060 . . 16 20 LEU N 0.1021 0.0088 . . 17 21 PHE N 0.1055 0.0052 . . 18 22 LYS N 0.1141 0.0083 . . 19 23 ARG N 0.1151 0.0050 . . 20 24 TYR N 0.1134 0.0100 . . 21 26 LYS N 0.1633 0.0208 . . 22 27 ASP N 0.1290 0.0125 . . 23 28 GLY N 0.1127 0.0067 . . 24 29 SER N 0.1266 0.0102 . . 25 30 GLY N 0.1342 0.0209 . . 26 31 GLN N 0.1048 0.0055 . . 27 32 LEU N 0.0723 0.0035 . . 28 34 ASP N 0.1153 0.0156 . . 29 35 ASP N 0.0608 0.0032 . . 30 36 GLU N 0.1105 0.0062 . . 31 37 ILE N 0.1039 0.0027 . . 32 38 ALA N 0.1035 0.0077 . . 33 39 GLY N 0.1012 0.0172 . . 34 40 LEU N 0.1173 0.0028 . . 35 41 LEU N 0.0989 0.0038 . . 36 42 LYS N 0.1215 0.0097 . . 37 43 ASP N 0.1070 0.0018 . . 38 44 THR N 0.1067 0.0090 . . 39 45 TYR N 0.0936 0.0014 . . 40 46 ALA N 0.1016 0.0161 . . 41 47 GLU N 0.1308 0.0086 . . 42 48 MET N 0.0945 0.0030 . . 43 49 GLY N 0.1000 0.0081 . . 44 50 MET N 0.1210 0.0133 . . 45 51 SER N 0.0945 0.0056 . . 46 53 PHE N 0.1006 0.0064 . . 47 54 THR N 0.1217 0.0121 . . 48 56 THR N 0.1144 0.0089 . . 49 57 LYS N 0.0931 0.0073 . . 50 58 GLU N 0.1099 0.0059 . . 51 59 ASP N 0.1244 0.0043 . . 52 60 VAL N 0.0904 0.0061 . . 53 61 LYS N 0.1050 0.0042 . . 54 62 ILE N 0.1154 0.0168 . . 55 63 TRP N 0.1193 0.0082 . . 56 65 GLN N 0.1033 0.0048 . . 57 66 MET N 0.0444 0.0068 . . 58 67 ALA N 0.0625 0.0023 . . 59 74 SER N 0.1127 0.0072 . . 60 77 LEU N 0.0951 0.0076 . . 61 78 GLU N 0.1145 0.0068 . . 62 79 GLU N 0.0971 0.0048 . . 63 80 TYR N 0.0969 0.0043 . . 64 81 GLU N 0.0892 0.0028 . . 65 82 ASP N 0.1140 0.0067 . . 66 83 LEU N 0.1108 0.0121 . . 67 84 ILE N 0.1103 0.0079 . . 68 85 ILE N 0.0811 0.0031 . . 69 86 LYS N 0.1221 0.0109 . . 70 87 SER N 0.1087 0.0063 . . 71 88 LEU N 0.0972 0.0090 . . 72 89 GLN N 0.1141 0.0047 . . 73 90 LYS N 0.1140 0.0065 . . 74 91 ALA N 0.1271 0.0074 . . 75 92 GLY N 0.1154 0.0049 . . 76 93 ILE N 0.1182 0.0050 . . 77 94 ARG N 0.1217 0.0024 . . 78 95 VAL N 0.1252 0.0128 . . 79 96 GLU N 0.1203 0.0097 . . 80 97 LYS N 0.1296 0.0169 . . 81 98 GLN N 0.1154 0.0063 . . 82 100 LEU N 0.1851 0.0292 . . 83 101 VAL N 0.3416 0.0651 . . 84 102 PHE N 0.2519 0.0751 . . 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 -0.2850 -0.0080 5 LYS 0.5156 0.0155 6 TYR 0.6864 0.0206 7 ASN 0.7431 0.0223 9 GLU 0.7686 0.0231 10 VAL 0.7574 0.0227 11 GLU 0.7778 0.0233 12 ALA 0.7535 0.0226 13 LYS 0.7488 0.0225 14 LEU 0.7691 0.0231 15 ASP 0.7856 0.0236 16 VAL 0.7955 0.0239 17 ALA 0.8065 0.0242 18 ARG 0.7761 0.0233 19 ARG 0.7791 0.0234 20 LEU 0.7798 0.0234 21 PHE 0.7084 0.0213 22 LYS 0.7631 0.0229 23 ARG 0.7336 0.0220 24 TYR 0.7376 0.0221 25 ASP 0.7256 0.0218 26 LYS 0.5933 0.0178 27 ASP 0.5993 0.0180 28 GLY 0.6796 0.0204 29 SER 0.6480 0.0194 30 GLY 0.7488 0.0225 31 GLN 0.7464 0.0224 32 LEU 0.6784 0.0204 34 ASP 0.7751 0.0233 35 ASP 0.7237 0.0217 36 GLU 0.6649 0.0199 37 ILE 0.7672 0.0230 38 ALA 0.7587 0.0228 39 GLY 0.7488 0.0225 40 LEU 0.7598 0.0228 41 LEU 0.8096 0.0243 42 LYS 0.7703 0.0231 43 ASP 0.7387 0.0222 44 THR 0.7332 0.0220 45 TYR 0.7270 0.0218 46 ALA 0.7669 0.0230 47 GLU 0.7718 0.0232 48 MET 0.7473 0.0224 49 GLY 0.8007 0.0240 50 MET 0.7157 0.0215 51 SER 0.7803 0.0234 53 PHE 0.7376 0.0221 54 THR 0.7360 0.0221 56 THR 0.7298 0.0219 57 LYS 0.7252 0.0218 58 GLU 0.7186 0.0216 59 ASP 0.7356 0.0221 60 VAL 0.7275 0.0218 61 LYS 0.7076 0.0212 62 ILE 0.7558 0.0227 63 TRP 0.7528 0.0226 65 GLN 0.7158 0.0215 66 MET 0.6516 0.0195 67 ALA 0.6848 0.0205 74 SER 0.6919 0.0208 75 VAL 0.7210 0.0216 77 LEU 0.7574 0.0227 78 GLU 0.7725 0.0232 79 GLU 0.7947 0.0238 80 TYR 0.7591 0.0228 81 GLU 0.7852 0.0236 82 ASP 0.7677 0.0230 83 LEU 0.7911 0.0237 84 ILE 0.7655 0.0230 85 ILE 0.7354 0.0221 86 LYS 0.8366 0.0251 87 SER 0.7407 0.0222 88 LEU 0.7706 0.0231 89 GLN 0.7151 0.0215 90 LYS 0.7491 0.0225 91 ALA 0.7472 0.0224 92 GLY 0.6844 0.0205 93 ILE 0.7215 0.0216 94 ARG 0.6292 0.0189 95 VAL 0.6017 0.0181 96 GLU 0.6800 0.0204 97 LYS 0.5727 0.0172 98 GLN 0.5331 0.0160 99 SER 0.1852 0.0056 100 LEU -0.0840 -0.0020 101 VAL -0.3990 -0.0120 102 PHE -0.7180 -0.0210 stop_ save_