data_18193 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for the N-terminal domain of Thermus thermophilus CdnL ; _BMRB_accession_number 18193 _BMRB_flat_file_name bmr18193.str _Entry_type original _Submission_date 2012-01-12 _Accession_date 2012-01-12 _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 Jimenez Angeles . . 2 Padmanabhan S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 508 "13C chemical shifts" 278 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-30 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18121 ; CdnL N-terminal domain from Myxococcus xanthus 1-68 residues ; 18151 'CdnL from Myxococcus xanthus' 18194 CarD1-72 stop_ _Original_release_date 2012-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure note: N-terminal domain of Thermus thermophilus CdnL' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22782235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallego-Garcia Aranzazu . . 2 Mirassou Yasmina . . 3 Elias-Arnanz Monserrat . . 4 Padmanabhan S. . . 5 Jimenez Angeles . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 53 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 355 _Page_last 363 _Year 2012 _Details . loop_ _Keyword CarD_TRCF CdnL PF02559 'RNA polymerase interacting domain' 'Thermus thermophilus' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TtCdnLNt _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TtCdnL $TtCdnLNt stop_ _System_molecular_weight 7437.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Interacts with the beta subunit of RNA polymerase.' stop_ _Database_query_date . _Details 'Thermus thermophilus homolog of Myxococcus xanthus CdnL' save_ ######################## # Monomeric polymers # ######################## save_TtCdnLNt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TtCdnLNt _Molecular_mass 7437.5 _Mol_thiol_state 'not present' loop_ _Biological_function 'Interaction with RNA polymerase beta subunit' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; AGHMKEFRPGDKVVLPPYGV GVVAGIAQRSVSGVSRAYYQ VDFPGSRSKAYVPVEAPHSV GLRKALAPEE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLY 3 HIS 4 MET 5 LYS 6 GLU 7 PHE 8 ARG 9 PRO 10 GLY 11 ASP 12 LYS 13 VAL 14 VAL 15 LEU 16 PRO 17 PRO 18 TYR 19 GLY 20 VAL 21 GLY 22 VAL 23 VAL 24 ALA 25 GLY 26 ILE 27 ALA 28 GLN 29 ARG 30 SER 31 VAL 32 SER 33 GLY 34 VAL 35 SER 36 ARG 37 ALA 38 TYR 39 TYR 40 GLN 41 VAL 42 ASP 43 PHE 44 PRO 45 GLY 46 SER 47 ARG 48 SER 49 LYS 50 ALA 51 TYR 52 VAL 53 PRO 54 VAL 55 GLU 56 ALA 57 PRO 58 HIS 59 SER 60 VAL 61 GLY 62 LEU 63 ARG 64 LYS 65 ALA 66 LEU 67 ALA 68 PRO 69 GLU 70 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LQK "Nmr Solution Structure Of The N-Terminal Domain Of The Cdnl Protein From Thermus Thermophilus" 100.00 70 100.00 100.00 3.36e-40 PDB 4L5G "Crystal Structure Of Thermus Thermophilus Card" 94.29 165 100.00 100.00 1.04e-36 PDB 4XAX "Crystal Structure Of Thermus Thermophilus Card In Complex With The Thermus Aquaticus Rna Polymerase Beta1 Domain" 92.86 158 100.00 100.00 5.96e-36 PDB 4XLR "Crystal Structure Of T.aquaticus Transcription Initiation Complex With Card Containing Bubble Promoter And Rna" 95.71 164 100.00 100.00 9.55e-38 PDB 4XLS "Crystal Structure Of T. Aquaticus Transcription Initiation Complex With Card Containing Upstream Fork Promoter." 95.71 164 100.00 100.00 9.55e-38 DBJ BAD69991 "conserved hypothetical protein [Thermus thermophilus HB8]" 95.71 164 100.00 100.00 9.55e-38 GB AAS82160 "transcriptional regulator [Thermus thermophilus HB27]" 95.71 164 100.00 100.00 9.24e-38 GB AEG32654 "transcriptional regulator, CarD family [Thermus thermophilus SG0.5JP17-16]" 95.71 164 100.00 100.00 9.24e-38 GB AFH38154 "CarD-like transcriptional regulator [Thermus thermophilus JL-18]" 95.71 164 100.00 100.00 9.55e-38 GB EIA39918 "hypothetical protein RLTM_01230 [Thermus sp. RL]" 95.71 164 100.00 100.00 7.69e-38 GB KHG65550 "transcriptional regulator [Thermus sp. 2.9]" 95.71 164 98.51 100.00 1.42e-37 REF WP_008630850 "transcriptional regulator [Thermus sp. RL]" 95.71 164 100.00 100.00 7.69e-38 REF WP_011174173 "transcriptional regulator [Thermus thermophilus]" 95.71 164 100.00 100.00 9.24e-38 REF WP_011227752 "transcriptional regulator [Thermus thermophilus]" 95.71 164 100.00 100.00 9.55e-38 REF WP_019551571 "transcriptional regulator [Thermus scotoductus]" 95.71 164 97.01 98.51 1.90e-36 REF WP_022798969 "transcriptional regulator [Thermus islandicus]" 95.71 164 97.01 98.51 1.58e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $TtCdnLNt 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus cdnL 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 $TtCdnLNt 'recombinant technology' . Escherichia coli . pTYB12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TtCdnLNt 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TtCdnLNt 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TtCdnLNt 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TtCdnLNt 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_HBHANH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 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' 0.15 . M pH 7.0 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.0 0.1 pH pressure 1 . atm temperature 288 0.1 K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.0 0.1 pH pressure 1 . atm temperature 308 0.1 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 '1H, 13C and 15N chemical shifts at 25 C' loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HBHANH' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D 1H-13C 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 TtCdnL _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 1 1 ALA HA H 4.118 0.01 1 2 1 1 ALA HB H 1.521 0.01 1 3 1 1 ALA CA C 51.730 0.1 1 4 1 1 ALA CB C 19.191 0.1 1 5 2 2 GLY HA2 H 4.060 0.01 2 6 2 2 GLY HA3 H 4.060 0.01 2 7 2 2 GLY CA C 44.189 0.1 1 8 3 3 HIS HA H 4.648 0.01 1 9 3 3 HIS HB2 H 3.080 0.01 2 10 3 3 HIS HB3 H 3.144 0.01 2 11 3 3 HIS HD2 H 7.027 0.01 1 12 3 3 HIS HE1 H 7.880 0.01 1 13 3 3 HIS CA C 56.017 0.1 1 14 3 3 HIS CB C 30.263 0.1 1 15 4 4 MET H H 8.367 0.01 1 16 4 4 MET HA H 4.435 0.01 1 17 4 4 MET HB2 H 2.020 0.01 2 18 4 4 MET HB3 H 2.054 0.01 2 19 4 4 MET HG2 H 2.491 0.01 2 20 4 4 MET HG3 H 2.546 0.01 2 21 4 4 MET HE H 2.083 0.01 1 22 4 4 MET C C 175.952 0.1 1 23 4 4 MET CA C 55.691 0.1 1 24 4 4 MET CB C 32.721 0.1 1 25 4 4 MET CG C 31.914 0.1 1 26 4 4 MET CE C 17.005 0.1 1 27 4 4 MET N N 121.926 0.1 1 28 5 5 LYS H H 8.388 0.01 1 29 5 5 LYS HA H 4.324 0.01 1 30 5 5 LYS HB2 H 1.744 0.01 2 31 5 5 LYS HB3 H 1.876 0.01 2 32 5 5 LYS HG2 H 1.419 0.01 2 33 5 5 LYS HG3 H 1.419 0.01 2 34 5 5 LYS HD2 H 1.686 0.01 2 35 5 5 LYS HD3 H 1.686 0.01 2 36 5 5 LYS HE2 H 2.979 0.01 2 37 5 5 LYS HE3 H 2.979 0.01 2 38 5 5 LYS C C 176.056 0.1 1 39 5 5 LYS CA C 55.960 0.1 1 40 5 5 LYS CB C 32.900 0.1 1 41 5 5 LYS CG C 24.732 0.1 1 42 5 5 LYS CD C 28.879 0.1 1 43 5 5 LYS CE C 41.963 0.1 1 44 5 5 LYS N N 122.697 0.1 1 45 6 6 GLU H H 8.156 0.01 1 46 6 6 GLU HA H 4.068 0.01 1 47 6 6 GLU HB2 H 1.875 0.01 2 48 6 6 GLU HB3 H 1.875 0.01 2 49 6 6 GLU HG2 H 1.960 0.01 2 50 6 6 GLU HG3 H 2.131 0.01 2 51 6 6 GLU C C 175.566 0.1 1 52 6 6 GLU CA C 57.132 0.1 1 53 6 6 GLU CB C 31.016 0.1 1 54 6 6 GLU CG C 36.217 0.1 1 55 6 6 GLU N N 121.308 0.1 1 56 7 7 PHE H H 7.565 0.01 1 57 7 7 PHE HA H 4.651 0.01 1 58 7 7 PHE HB2 H 1.987 0.01 2 59 7 7 PHE HB3 H 2.582 0.01 2 60 7 7 PHE HD1 H 6.826 0.01 3 61 7 7 PHE HD2 H 6.826 0.01 3 62 7 7 PHE HE1 H 6.934 0.01 3 63 7 7 PHE HE2 H 6.934 0.01 3 64 7 7 PHE HZ H 7.034 0.01 1 65 7 7 PHE C C 173.955 0.1 1 66 7 7 PHE CA C 56.727 0.1 1 67 7 7 PHE CB C 40.850 0.1 1 68 7 7 PHE CD1 C 131.614 0.1 3 69 7 7 PHE CD2 C 131.614 0.1 3 70 7 7 PHE CE1 C 130.627 0.1 3 71 7 7 PHE CE2 C 130.627 0.1 3 72 7 7 PHE CZ C 129.085 0.1 1 73 7 7 PHE N N 117.741 0.1 1 74 8 8 ARG H H 9.052 0.01 1 75 8 8 ARG HA H 4.836 0.01 1 76 8 8 ARG HB2 H 1.665 0.01 2 77 8 8 ARG HB3 H 1.786 0.01 2 78 8 8 ARG HG2 H 1.603 0.01 2 79 8 8 ARG HG3 H 1.662 0.01 2 80 8 8 ARG HD2 H 3.211 0.01 2 81 8 8 ARG HD3 H 3.211 0.01 2 82 8 8 ARG CA C 52.754 0.1 1 83 8 8 ARG CB C 31.086 0.1 1 84 8 8 ARG CG C 26.710 0.1 1 85 8 8 ARG CD C 43.199 0.1 1 86 8 8 ARG N N 121.290 0.1 1 87 9 9 PRO HA H 4.033 0.01 1 88 9 9 PRO HB2 H 1.907 0.01 2 89 9 9 PRO HB3 H 2.139 0.01 2 90 9 9 PRO HG2 H 1.700 0.01 2 91 9 9 PRO HG3 H 2.332 0.01 2 92 9 9 PRO HD2 H 3.616 0.01 2 93 9 9 PRO HD3 H 3.819 0.01 2 94 9 9 PRO C C 177.372 0.1 1 95 9 9 PRO CA C 63.702 0.1 1 96 9 9 PRO CB C 31.132 0.1 1 97 9 9 PRO CG C 28.689 0.1 1 98 9 9 PRO CD C 50.771 0.1 1 99 10 10 GLY H H 9.452 0.01 1 100 10 10 GLY HA2 H 3.435 0.01 2 101 10 10 GLY HA3 H 4.467 0.01 2 102 10 10 GLY C C 174.753 0.1 1 103 10 10 GLY CA C 44.652 0.1 1 104 10 10 GLY N N 114.516 0.1 1 105 11 11 ASP H H 8.270 0.01 1 106 11 11 ASP HA H 4.572 0.01 1 107 11 11 ASP HB2 H 2.457 0.01 2 108 11 11 ASP HB3 H 2.840 0.01 2 109 11 11 ASP C C 175.555 0.1 1 110 11 11 ASP CA C 55.590 0.1 1 111 11 11 ASP CB C 41.047 0.1 1 112 11 11 ASP N N 122.258 0.1 1 113 12 12 LYS H H 8.561 0.01 1 114 12 12 LYS HA H 4.993 0.01 1 115 12 12 LYS HB2 H 1.680 0.01 2 116 12 12 LYS HB3 H 1.892 0.01 2 117 12 12 LYS HG2 H 1.395 0.01 2 118 12 12 LYS HG3 H 1.662 0.01 2 119 12 12 LYS HD2 H 1.678 0.01 2 120 12 12 LYS HD3 H 1.678 0.01 2 121 12 12 LYS HE2 H 2.958 0.01 2 122 12 12 LYS HE3 H 2.958 0.01 2 123 12 12 LYS C C 177.209 0.1 1 124 12 12 LYS CA C 55.940 0.1 1 125 12 12 LYS CB C 32.507 0.1 1 126 12 12 LYS CG C 25.516 0.1 1 127 12 12 LYS CD C 28.913 0.1 1 128 12 12 LYS CE C 41.855 0.1 1 129 12 12 LYS N N 122.799 0.1 1 130 13 13 VAL H H 8.600 0.01 1 131 13 13 VAL HA H 5.104 0.01 1 132 13 13 VAL HB H 1.872 0.01 1 133 13 13 VAL HG1 H 0.304 0.01 2 134 13 13 VAL HG2 H 0.382 0.01 2 135 13 13 VAL C C 173.262 0.1 1 136 13 13 VAL CA C 58.736 0.1 1 137 13 13 VAL CB C 36.286 0.1 1 138 13 13 VAL CG1 C 18.440 0.1 2 139 13 13 VAL CG2 C 22.568 0.1 2 140 13 13 VAL N N 118.143 0.1 1 141 14 14 VAL H H 8.965 0.01 1 142 14 14 VAL HA H 4.587 0.01 1 143 14 14 VAL HB H 1.740 0.01 1 144 14 14 VAL HG1 H 0.820 0.01 2 145 14 14 VAL HG2 H 0.864 0.01 2 146 14 14 VAL C C 174.395 0.1 1 147 14 14 VAL CA C 60.948 0.1 1 148 14 14 VAL CB C 34.394 0.1 1 149 14 14 VAL CG1 C 21.092 0.1 2 150 14 14 VAL CG2 C 21.445 0.1 2 151 14 14 VAL N N 119.697 0.1 1 152 15 15 LEU H H 8.303 0.01 1 153 15 15 LEU HA H 5.048 0.01 1 154 15 15 LEU HB2 H 1.154 0.01 2 155 15 15 LEU HB3 H 2.267 0.01 2 156 15 15 LEU HG H 1.661 0.01 1 157 15 15 LEU HD1 H 0.852 0.01 2 158 15 15 LEU HD2 H 0.905 0.01 2 159 15 15 LEU CA C 50.803 0.1 1 160 15 15 LEU CB C 45.095 0.1 1 161 15 15 LEU CG C 26.887 0.1 1 162 15 15 LEU CD1 C 26.616 0.1 2 163 15 15 LEU CD2 C 23.914 0.1 2 164 15 15 LEU N N 125.183 0.1 1 165 16 16 PRO HA H 4.679 0.01 1 166 16 16 PRO HB2 H 1.813 0.01 2 167 16 16 PRO HB3 H 2.309 0.01 2 168 16 16 PRO HG2 H 1.943 0.01 2 169 16 16 PRO HG3 H 2.199 0.01 2 170 16 16 PRO HD2 H 3.715 0.01 2 171 16 16 PRO HD3 H 3.845 0.01 2 172 16 16 PRO CA C 61.822 0.1 1 173 16 16 PRO CB C 31.031 0.1 1 174 16 16 PRO CG C 27.772 0.1 1 175 16 16 PRO CD C 51.116 0.1 1 176 17 17 PRO HA H 4.604 0.01 1 177 17 17 PRO HB2 H 1.893 0.01 2 178 17 17 PRO HB3 H 2.141 0.01 2 179 17 17 PRO HG2 H 0.762 0.01 2 180 17 17 PRO HG3 H 1.639 0.01 2 181 17 17 PRO HD2 H 2.583 0.01 2 182 17 17 PRO HD3 H 3.185 0.01 2 183 17 17 PRO C C 175.635 0.1 1 184 17 17 PRO CA C 63.855 0.1 1 185 17 17 PRO CB C 32.899 0.1 1 186 17 17 PRO CG C 23.512 0.1 1 187 17 17 PRO CD C 49.097 0.1 1 188 18 18 TYR H H 8.162 0.01 1 189 18 18 TYR HA H 3.911 0.01 1 190 18 18 TYR HB2 H 1.710 0.01 2 191 18 18 TYR HB3 H 2.189 0.01 2 192 18 18 TYR HD1 H 6.682 0.01 3 193 18 18 TYR HD2 H 6.682 0.01 3 194 18 18 TYR HE1 H 6.716 0.01 3 195 18 18 TYR HE2 H 6.716 0.01 3 196 18 18 TYR C C 176.467 0.1 1 197 18 18 TYR CA C 58.975 0.1 1 198 18 18 TYR CB C 37.726 0.1 1 199 18 18 TYR CD1 C 132.500 0.1 3 200 18 18 TYR CD2 C 132.500 0.1 3 201 18 18 TYR CE1 C 117.960 0.1 3 202 18 18 TYR CE2 C 117.960 0.1 3 203 18 18 TYR N N 125.833 0.1 1 204 19 19 GLY H H 7.509 0.01 1 205 19 19 GLY HA2 H 3.568 0.01 2 206 19 19 GLY HA3 H 4.355 0.01 2 207 19 19 GLY C C 172.404 0.1 1 208 19 19 GLY CA C 44.656 0.1 1 209 19 19 GLY N N 106.143 0.1 1 210 20 20 VAL H H 8.315 0.01 1 211 20 20 VAL HA H 4.831 0.01 1 212 20 20 VAL HB H 2.024 0.01 1 213 20 20 VAL HG1 H 0.973 0.01 2 214 20 20 VAL HG2 H 1.018 0.01 2 215 20 20 VAL C C 176.809 0.1 1 216 20 20 VAL CA C 62.323 0.1 1 217 20 20 VAL CB C 32.142 0.1 1 218 20 20 VAL CG1 C 21.243 0.1 2 219 20 20 VAL CG2 C 21.777 0.1 2 220 20 20 VAL N N 123.116 0.1 1 221 21 21 GLY H H 9.215 0.01 1 222 21 21 GLY HA2 H 3.115 0.01 2 223 21 21 GLY HA3 H 4.528 0.01 2 224 21 21 GLY C C 171.977 0.1 1 225 21 21 GLY CA C 44.773 0.1 1 226 21 21 GLY N N 116.209 0.1 1 227 22 22 VAL H H 8.556 0.01 1 228 22 22 VAL HA H 5.042 0.01 1 229 22 22 VAL HB H 1.743 0.01 1 230 22 22 VAL HG1 H 0.752 0.01 2 231 22 22 VAL HG2 H 0.776 0.01 2 232 22 22 VAL C C 175.271 0.1 1 233 22 22 VAL CA C 59.315 0.1 1 234 22 22 VAL CB C 35.791 0.1 1 235 22 22 VAL CG1 C 20.307 0.1 2 236 22 22 VAL CG2 C 21.027 0.1 2 237 22 22 VAL N N 118.707 0.1 1 238 23 23 VAL H H 8.635 0.01 1 239 23 23 VAL HA H 3.939 0.01 1 240 23 23 VAL HB H 2.267 0.01 1 241 23 23 VAL HG1 H 0.643 0.01 2 242 23 23 VAL HG2 H 0.719 0.01 2 243 23 23 VAL C C 175.500 0.1 1 244 23 23 VAL CA C 63.792 0.1 1 245 23 23 VAL CB C 31.059 0.1 1 246 23 23 VAL CG1 C 22.766 0.1 2 247 23 23 VAL CG2 C 21.389 0.1 2 248 23 23 VAL N N 126.462 0.1 1 249 24 24 ALA H H 9.451 0.01 1 250 24 24 ALA HA H 4.476 0.01 1 251 24 24 ALA HB H 1.267 0.01 1 252 24 24 ALA C C 177.849 0.1 1 253 24 24 ALA CA C 52.654 0.1 1 254 24 24 ALA CB C 20.467 0.1 1 255 24 24 ALA N N 134.474 0.1 1 256 25 25 GLY H H 7.365 0.01 1 257 25 25 GLY HA2 H 3.869 0.01 2 258 25 25 GLY HA3 H 4.326 0.01 2 259 25 25 GLY C C 170.553 0.1 1 260 25 25 GLY CA C 44.721 0.1 1 261 25 25 GLY N N 102.534 0.1 1 262 26 26 ILE H H 8.516 0.01 1 263 26 26 ILE HA H 4.986 0.01 1 264 26 26 ILE HB H 1.682 0.01 1 265 26 26 ILE HG12 H 0.976 0.01 2 266 26 26 ILE HG13 H 1.522 0.01 2 267 26 26 ILE HG2 H 0.707 0.01 1 268 26 26 ILE HD1 H 0.881 0.01 1 269 26 26 ILE C C 175.354 0.1 1 270 26 26 ILE CA C 60.231 0.1 1 271 26 26 ILE CB C 39.715 0.1 1 272 26 26 ILE CG1 C 28.845 0.1 1 273 26 26 ILE CG2 C 18.097 0.1 1 274 26 26 ILE CD1 C 13.201 0.1 1 275 26 26 ILE N N 120.852 0.1 1 276 27 27 ALA H H 9.568 0.01 1 277 27 27 ALA HA H 4.805 0.01 1 278 27 27 ALA HB H 1.413 0.01 1 279 27 27 ALA C C 176.114 0.1 1 280 27 27 ALA CA C 50.462 0.1 1 281 27 27 ALA CB C 22.396 0.1 1 282 27 27 ALA N N 130.918 0.1 1 283 28 28 GLN H H 8.700 0.01 1 284 28 28 GLN HA H 4.977 0.01 1 285 28 28 GLN HB2 H 1.916 0.01 2 286 28 28 GLN HB3 H 1.916 0.01 2 287 28 28 GLN HG2 H 2.250 0.01 2 288 28 28 GLN HG3 H 2.250 0.01 2 289 28 28 GLN HE21 H 6.597 0.01 2 290 28 28 GLN HE22 H 7.331 0.01 2 291 28 28 GLN C C 176.322 0.1 1 292 28 28 GLN CA C 54.731 0.1 1 293 28 28 GLN CB C 28.889 0.1 1 294 28 28 GLN CG C 33.182 0.1 1 295 28 28 GLN N N 121.731 0.1 1 296 28 28 GLN NE2 N 110.103 0.1 1 297 29 29 ARG H H 9.022 0.01 1 298 29 29 ARG HA H 4.606 0.01 1 299 29 29 ARG HB2 H 1.400 0.01 2 300 29 29 ARG HB3 H 1.598 0.01 2 301 29 29 ARG HG2 H 1.046 0.01 2 302 29 29 ARG HG3 H 1.259 0.01 2 303 29 29 ARG HD2 H 1.965 0.01 2 304 29 29 ARG HD3 H 2.280 0.01 2 305 29 29 ARG CA C 54.683 0.1 1 306 29 29 ARG CB C 33.634 0.1 1 307 29 29 ARG CG C 26.748 0.1 1 308 29 29 ARG CD C 42.506 0.1 1 309 29 29 ARG N N 123.391 0.1 1 310 30 30 SER HA H 5.044 0.01 1 311 30 30 SER HB2 H 3.601 0.01 2 312 30 30 SER HB3 H 3.662 0.01 2 313 30 30 SER C C 174.637 0.1 1 314 30 30 SER CA C 57.083 0.1 1 315 30 30 SER CB C 63.386 0.1 1 316 31 31 VAL H H 8.440 0.01 1 317 31 31 VAL HA H 4.177 0.01 1 318 31 31 VAL HB H 2.017 0.01 1 319 31 31 VAL HG1 H 0.796 0.01 2 320 31 31 VAL HG2 H 0.942 0.01 2 321 31 31 VAL CA C 62.055 0.1 1 322 31 31 VAL CB C 33.955 0.1 1 323 31 31 VAL CG1 C 20.399 0.1 2 324 31 31 VAL CG2 C 20.673 0.1 2 325 31 31 VAL N N 126.833 0.1 1 326 32 32 SER HA H 4.071 0.01 1 327 32 32 SER HB2 H 3.894 0.01 2 328 32 32 SER HB3 H 4.143 0.01 2 329 32 32 SER CA C 58.625 0.1 1 330 32 32 SER CB C 62.256 0.1 1 331 33 33 GLY H H 8.436 0.01 1 332 33 33 GLY HA2 H 3.540 0.01 2 333 33 33 GLY HA3 H 4.182 0.01 2 334 33 33 GLY C C 173.803 0.1 1 335 33 33 GLY CA C 45.020 0.1 1 336 33 33 GLY N N 104.711 0.1 1 337 34 34 VAL H H 7.649 0.01 1 338 34 34 VAL HA H 4.269 0.01 1 339 34 34 VAL HB H 2.059 0.01 1 340 34 34 VAL HG1 H 0.902 0.01 2 341 34 34 VAL HG2 H 0.902 0.01 2 342 34 34 VAL C C 175.333 0.1 1 343 34 34 VAL CA C 61.276 0.1 1 344 34 34 VAL CB C 34.080 0.1 1 345 34 34 VAL CG1 C 20.541 0.1 2 346 34 34 VAL N N 120.778 0.1 1 347 35 35 SER H H 8.724 0.01 1 348 35 35 SER HA H 4.962 0.01 1 349 35 35 SER HB2 H 3.669 0.01 2 350 35 35 SER HB3 H 3.757 0.01 2 351 35 35 SER C C 174.268 0.1 1 352 35 35 SER CA C 58.038 0.1 1 353 35 35 SER CB C 63.420 0.1 1 354 35 35 SER N N 122.738 0.1 1 355 36 36 ARG H H 8.794 0.01 1 356 36 36 ARG HA H 4.639 0.01 1 357 36 36 ARG HB2 H 1.758 0.01 2 358 36 36 ARG HB3 H 1.790 0.01 2 359 36 36 ARG HG2 H 1.524 0.01 2 360 36 36 ARG HG3 H 1.575 0.01 2 361 36 36 ARG HD2 H 3.137 0.01 2 362 36 36 ARG HD3 H 3.137 0.01 2 363 36 36 ARG C C 173.459 0.1 1 364 36 36 ARG CA C 54.468 0.1 1 365 36 36 ARG CB C 34.179 0.1 1 366 36 36 ARG CG C 26.820 0.1 1 367 36 36 ARG CD C 43.421 0.1 1 368 36 36 ARG N N 126.108 0.1 1 369 37 37 ALA H H 8.244 0.01 1 370 37 37 ALA HA H 4.806 0.01 1 371 37 37 ALA HB H 1.178 0.01 1 372 37 37 ALA C C 177.674 0.1 1 373 37 37 ALA CA C 51.552 0.1 1 374 37 37 ALA CB C 19.762 0.1 1 375 37 37 ALA N N 122.392 0.1 1 376 38 38 TYR H H 9.195 0.01 1 377 38 38 TYR HA H 4.915 0.01 1 378 38 38 TYR HB2 H 2.688 0.01 2 379 38 38 TYR HB3 H 2.834 0.01 2 380 38 38 TYR HD1 H 6.878 0.01 3 381 38 38 TYR HD2 H 6.878 0.01 3 382 38 38 TYR HE1 H 6.773 0.01 3 383 38 38 TYR HE2 H 6.773 0.01 3 384 38 38 TYR C C 175.964 0.1 1 385 38 38 TYR CA C 56.971 0.1 1 386 38 38 TYR CB C 42.199 0.1 1 387 38 38 TYR CD1 C 133.174 0.1 3 388 38 38 TYR CE1 C 118.605 0.1 3 389 38 38 TYR N N 120.403 0.1 1 390 39 39 TYR H H 9.754 0.01 1 391 39 39 TYR HA H 4.923 0.01 1 392 39 39 TYR HB2 H 2.664 0.01 2 393 39 39 TYR HB3 H 2.714 0.01 2 394 39 39 TYR HD1 H 6.785 0.01 3 395 39 39 TYR HD2 H 6.785 0.01 3 396 39 39 TYR HE1 H 6.980 0.01 3 397 39 39 TYR HE2 H 6.980 0.01 3 398 39 39 TYR C C 175.856 0.1 1 399 39 39 TYR CA C 58.324 0.1 1 400 39 39 TYR CB C 39.159 0.1 1 401 39 39 TYR CD1 C 132.684 0.1 3 402 39 39 TYR CD2 C 132.684 0.1 3 403 39 39 TYR CE1 C 119.268 0.1 3 404 39 39 TYR CE2 C 119.268 0.1 3 405 39 39 TYR N N 120.338 0.1 1 406 40 40 GLN H H 8.875 0.01 1 407 40 40 GLN HA H 4.528 0.01 1 408 40 40 GLN HB2 H 1.769 0.01 2 409 40 40 GLN HB3 H 1.956 0.01 2 410 40 40 GLN HG2 H 1.694 0.01 2 411 40 40 GLN HG3 H 1.755 0.01 2 412 40 40 GLN HE21 H 6.774 0.01 2 413 40 40 GLN HE22 H 8.536 0.01 2 414 40 40 GLN C C 174.099 0.1 1 415 40 40 GLN CA C 54.715 0.1 1 416 40 40 GLN CB C 29.810 0.1 1 417 40 40 GLN CG C 33.364 0.1 1 418 40 40 GLN N N 125.003 0.1 1 419 40 40 GLN NE2 N 116.508 0.1 1 420 41 41 VAL H H 9.089 0.01 1 421 41 41 VAL HA H 4.227 0.01 1 422 41 41 VAL HB H 1.541 0.01 1 423 41 41 VAL HG1 H -0.052 0.01 2 424 41 41 VAL HG2 H 0.537 0.01 2 425 41 41 VAL C C 173.027 0.1 1 426 41 41 VAL CA C 61.015 0.1 1 427 41 41 VAL CB C 32.787 0.1 1 428 41 41 VAL CG1 C 22.890 0.1 2 429 41 41 VAL CG2 C 20.930 0.1 2 430 41 41 VAL N N 129.522 0.1 1 431 42 42 ASP H H 8.342 0.01 1 432 42 42 ASP HA H 4.806 0.01 1 433 42 42 ASP HB2 H 2.322 0.01 2 434 42 42 ASP HB3 H 2.409 0.01 2 435 42 42 ASP C C 175.292 0.1 1 436 42 42 ASP CA C 52.835 0.1 1 437 42 42 ASP CB C 42.890 0.1 1 438 42 42 ASP N N 125.607 0.1 1 439 43 43 PHE H H 8.332 0.01 1 440 43 43 PHE HA H 5.048 0.01 1 441 43 43 PHE HB2 H 2.697 0.01 2 442 43 43 PHE HB3 H 3.099 0.01 2 443 43 43 PHE HD1 H 6.887 0.01 3 444 43 43 PHE HD2 H 6.887 0.01 3 445 43 43 PHE HE1 H 6.769 0.01 3 446 43 43 PHE HE2 H 6.769 0.01 3 447 43 43 PHE HZ H 6.772 0.01 1 448 43 43 PHE CA C 55.333 0.1 1 449 43 43 PHE CB C 39.362 0.1 1 450 43 43 PHE CD1 C 132.400 0.1 3 451 43 43 PHE CD2 C 132.400 0.1 3 452 43 43 PHE CE1 C 130.453 0.1 3 453 43 43 PHE CE2 C 130.453 0.1 3 454 43 43 PHE CZ C 129.244 0.1 1 455 43 43 PHE N N 119.497 0.1 1 456 44 44 PRO HA H 4.408 0.01 1 457 44 44 PRO HB2 H 2.013 0.01 2 458 44 44 PRO HB3 H 2.360 0.01 2 459 44 44 PRO HG2 H 2.031 0.01 2 460 44 44 PRO HG3 H 2.142 0.01 2 461 44 44 PRO HD2 H 3.834 0.01 2 462 44 44 PRO HD3 H 4.064 0.01 2 463 44 44 PRO C C 175.858 0.1 1 464 44 44 PRO CA C 64.188 0.1 1 465 44 44 PRO CB C 32.052 0.1 1 466 44 44 PRO CG C 27.377 0.1 1 467 44 44 PRO CD C 50.997 0.1 1 468 45 45 GLY H H 7.921 0.01 1 469 45 45 GLY HA2 H 3.896 0.01 2 470 45 45 GLY HA3 H 4.084 0.01 2 471 45 45 GLY CA C 46.079 0.1 1 472 45 45 GLY N N 115.989 0.1 1 473 46 46 SER H H 7.881 0.01 1 474 46 46 SER HA H 4.681 0.01 1 475 46 46 SER HB2 H 3.849 0.01 2 476 46 46 SER HB3 H 4.003 0.01 2 477 46 46 SER CA C 57.213 0.1 1 478 46 46 SER CB C 64.673 0.1 1 479 46 46 SER N N 113.425 0.1 1 480 47 47 ARG HA H 4.232 0.01 1 481 47 47 ARG HB2 H 1.897 0.01 2 482 47 47 ARG HB3 H 1.988 0.01 2 483 47 47 ARG HG2 H 1.654 0.01 2 484 47 47 ARG HG3 H 1.654 0.01 2 485 47 47 ARG HD2 H 3.194 0.01 2 486 47 47 ARG HD3 H 3.194 0.01 2 487 47 47 ARG C C 176.101 0.1 1 488 47 47 ARG CA C 56.697 0.1 1 489 47 47 ARG CB C 28.820 0.1 1 490 47 47 ARG CG C 27.257 0.1 1 491 47 47 ARG CD C 43.184 0.1 1 492 48 48 SER H H 8.023 0.01 1 493 48 48 SER HA H 4.698 0.01 1 494 48 48 SER HB2 H 3.730 0.01 2 495 48 48 SER HB3 H 3.730 0.01 2 496 48 48 SER C C 173.228 0.1 1 497 48 48 SER CA C 58.280 0.1 1 498 48 48 SER CB C 64.879 0.1 1 499 48 48 SER N N 114.466 0.1 1 500 49 49 LYS H H 8.333 0.01 1 501 49 49 LYS HA H 5.154 0.01 1 502 49 49 LYS HB2 H 1.493 0.01 2 503 49 49 LYS HB3 H 1.493 0.01 2 504 49 49 LYS HG2 H 1.199 0.01 2 505 49 49 LYS HG3 H 1.337 0.01 2 506 49 49 LYS HD2 H 1.472 0.01 2 507 49 49 LYS HD3 H 1.472 0.01 2 508 49 49 LYS HE2 H 2.896 0.01 2 509 49 49 LYS HE3 H 2.896 0.01 2 510 49 49 LYS C C 174.853 0.1 1 511 49 49 LYS CA C 55.309 0.1 1 512 49 49 LYS CB C 36.071 0.1 1 513 49 49 LYS CG C 24.286 0.1 1 514 49 49 LYS CD C 29.362 0.1 1 515 49 49 LYS CE C 41.928 0.1 1 516 49 49 LYS N N 121.899 0.1 1 517 50 50 ALA H H 8.744 0.01 1 518 50 50 ALA HA H 4.619 0.01 1 519 50 50 ALA HB H 1.139 0.01 1 520 50 50 ALA C C 174.648 0.1 1 521 50 50 ALA CA C 50.388 0.1 1 522 50 50 ALA CB C 23.216 0.1 1 523 50 50 ALA N N 122.646 0.1 1 524 51 51 TYR H H 8.492 0.01 1 525 51 51 TYR HA H 5.651 0.01 1 526 51 51 TYR HB2 H 2.467 0.01 2 527 51 51 TYR HB3 H 2.467 0.01 2 528 51 51 TYR HD1 H 6.815 0.01 3 529 51 51 TYR HD2 H 6.815 0.01 3 530 51 51 TYR HE1 H 6.601 0.01 3 531 51 51 TYR HE2 H 6.601 0.01 3 532 51 51 TYR C C 176.265 0.1 1 533 51 51 TYR CA C 56.600 0.1 1 534 51 51 TYR CB C 40.068 0.1 1 535 51 51 TYR CD1 C 132.681 0.1 3 536 51 51 TYR CE1 C 117.335 0.1 3 537 51 51 TYR N N 117.781 0.1 1 538 52 52 VAL H H 9.209 0.01 1 539 52 52 VAL HA H 4.917 0.01 1 540 52 52 VAL HB H 2.114 0.01 1 541 52 52 VAL HG1 H 1.031 0.01 2 542 52 52 VAL HG2 H 1.175 0.01 2 543 52 52 VAL CA C 58.654 0.1 1 544 52 52 VAL CB C 36.466 0.1 1 545 52 52 VAL CG1 C 21.411 0.1 2 546 52 52 VAL CG2 C 20.991 0.1 2 547 52 52 VAL N N 124.801 0.1 1 548 53 53 PRO HA H 3.897 0.01 1 549 53 53 PRO HB2 H 1.824 0.01 2 550 53 53 PRO HB3 H 2.007 0.01 2 551 53 53 PRO HG2 H 2.079 0.01 2 552 53 53 PRO HG3 H 2.177 0.01 2 553 53 53 PRO HD2 H 3.817 0.01 2 554 53 53 PRO HD3 H 4.073 0.01 2 555 53 53 PRO C C 176.775 0.1 1 556 53 53 PRO CA C 63.694 0.1 1 557 53 53 PRO CB C 31.823 0.1 1 558 53 53 PRO CG C 27.760 0.1 1 559 53 53 PRO CD C 51.277 0.1 1 560 54 54 VAL H H 7.670 0.01 1 561 54 54 VAL HA H 3.650 0.01 1 562 54 54 VAL HB H 1.620 0.01 1 563 54 54 VAL HG1 H 0.168 0.01 2 564 54 54 VAL HG2 H 0.524 0.01 2 565 54 54 VAL C C 177.894 0.1 1 566 54 54 VAL CA C 64.354 0.1 1 567 54 54 VAL CB C 31.585 0.1 1 568 54 54 VAL CG1 C 21.385 0.1 2 569 54 54 VAL CG2 C 20.562 0.1 2 570 54 54 VAL N N 122.378 0.1 1 571 55 55 GLU H H 8.699 0.01 1 572 55 55 GLU HA H 4.260 0.01 1 573 55 55 GLU HB2 H 2.007 0.01 2 574 55 55 GLU HB3 H 2.007 0.01 2 575 55 55 GLU HG2 H 2.240 0.01 2 576 55 55 GLU HG3 H 2.240 0.01 2 577 55 55 GLU C C 176.207 0.1 1 578 55 55 GLU CA C 57.020 0.1 1 579 55 55 GLU CB C 29.512 0.1 1 580 55 55 GLU N N 116.732 0.1 1 581 56 56 ALA H H 7.494 0.01 1 582 56 56 ALA HA H 4.900 0.01 1 583 56 56 ALA HB H 1.300 0.01 1 584 56 56 ALA CA C 51.119 0.1 1 585 56 56 ALA CB C 18.793 0.1 1 586 56 56 ALA N N 120.374 0.1 1 587 57 57 PRO HA H 4.348 0.01 1 588 57 57 PRO HB2 H 2.009 0.01 2 589 57 57 PRO HB3 H 2.241 0.01 2 590 57 57 PRO HG2 H 2.193 0.01 2 591 57 57 PRO HG3 H 2.465 0.01 2 592 57 57 PRO HD2 H 3.845 0.01 2 593 57 57 PRO HD3 H 3.981 0.01 2 594 57 57 PRO CA C 65.447 0.1 1 595 57 57 PRO CB C 31.801 0.1 1 596 57 57 PRO CG C 27.811 0.1 1 597 57 57 PRO CD C 50.397 0.1 1 598 58 58 HIS H H 8.260 0.01 1 599 58 58 HIS HA H 4.650 0.01 1 600 58 58 HIS HB2 H 3.271 0.01 2 601 58 58 HIS HB3 H 3.271 0.01 2 602 58 58 HIS HD2 H 7.167 0.01 1 603 58 58 HIS HE1 H 7.968 0.01 1 604 58 58 HIS CA C 57.658 0.1 1 605 58 58 HIS CB C 29.388 0.1 1 606 58 58 HIS N N 115.708 0.1 1 607 59 59 SER HA H 4.258 0.01 1 608 59 59 SER HB2 H 3.977 0.01 2 609 59 59 SER HB3 H 3.977 0.01 2 610 59 59 SER CA C 60.947 0.1 1 611 59 59 SER CB C 63.161 0.1 1 612 60 60 VAL H H 7.033 0.01 1 613 60 60 VAL HA H 4.616 0.01 1 614 60 60 VAL HB H 2.582 0.01 1 615 60 60 VAL HG1 H 1.073 0.01 2 616 60 60 VAL HG2 H 1.088 0.01 2 617 60 60 VAL CA C 60.788 0.1 1 618 60 60 VAL CB C 31.899 0.1 1 619 60 60 VAL CG1 C 21.285 0.1 2 620 60 60 VAL CG2 C 20.994 0.1 2 621 60 60 VAL N N 112.607 0.1 1 622 61 61 GLY H H 7.584 0.01 1 623 61 61 GLY HA2 H 3.785 0.01 2 624 61 61 GLY HA3 H 4.142 0.01 2 625 61 61 GLY C C 173.974 0.1 1 626 61 61 GLY CA C 45.575 0.1 1 627 61 61 GLY N N 107.552 0.1 1 628 62 62 LEU H H 7.310 0.01 1 629 62 62 LEU HA H 4.633 0.01 1 630 62 62 LEU HB2 H 1.163 0.01 2 631 62 62 LEU HB3 H 1.604 0.01 2 632 62 62 LEU HG H 1.031 0.01 1 633 62 62 LEU HD1 H 0.047 0.01 2 634 62 62 LEU HD2 H 0.685 0.01 2 635 62 62 LEU C C 175.934 0.1 1 636 62 62 LEU CA C 55.786 0.1 1 637 62 62 LEU CB C 42.545 0.1 1 638 62 62 LEU CG C 26.966 0.1 1 639 62 62 LEU CD1 C 25.142 0.1 2 640 62 62 LEU CD2 C 24.902 0.1 2 641 62 62 LEU N N 120.317 0.1 1 642 63 63 ARG H H 8.405 0.01 1 643 63 63 ARG HA H 5.039 0.01 1 644 63 63 ARG HB2 H 1.810 0.01 2 645 63 63 ARG HB3 H 1.932 0.01 2 646 63 63 ARG HG2 H 1.523 0.01 2 647 63 63 ARG HG3 H 1.706 0.01 2 648 63 63 ARG HD2 H 3.176 0.01 2 649 63 63 ARG HD3 H 3.206 0.01 2 650 63 63 ARG C C 175.280 0.1 1 651 63 63 ARG CA C 54.116 0.1 1 652 63 63 ARG CB C 33.407 0.1 1 653 63 63 ARG CG C 26.595 0.1 1 654 63 63 ARG CD C 43.524 0.1 1 655 63 63 ARG N N 123.196 0.1 1 656 64 64 LYS H H 9.001 0.01 1 657 64 64 LYS HA H 4.388 0.01 1 658 64 64 LYS HB2 H 1.854 0.01 2 659 64 64 LYS HB3 H 1.957 0.01 2 660 64 64 LYS HG2 H 1.539 0.01 2 661 64 64 LYS HG3 H 1.651 0.01 2 662 64 64 LYS HD2 H 1.739 0.01 2 663 64 64 LYS HD3 H 1.739 0.01 2 664 64 64 LYS HE2 H 2.846 0.01 2 665 64 64 LYS HE3 H 2.975 0.01 2 666 64 64 LYS C C 176.455 0.1 1 667 64 64 LYS CA C 57.456 0.1 1 668 64 64 LYS CB C 32.869 0.1 1 669 64 64 LYS CG C 25.955 0.1 1 670 64 64 LYS CD C 28.877 0.1 1 671 64 64 LYS CE C 41.948 0.1 1 672 64 64 LYS N N 121.577 0.1 1 673 65 65 ALA H H 8.219 0.01 1 674 65 65 ALA HA H 4.270 0.01 1 675 65 65 ALA HB H 1.191 0.01 1 676 65 65 ALA C C 177.020 0.1 1 677 65 65 ALA CA C 52.085 0.1 1 678 65 65 ALA CB C 18.917 0.1 1 679 65 65 ALA N N 126.650 0.1 1 680 66 66 LEU H H 8.595 0.01 1 681 66 66 LEU HA H 4.406 0.01 1 682 66 66 LEU HB2 H 1.627 0.01 2 683 66 66 LEU HB3 H 1.627 0.01 2 684 66 66 LEU HD1 H 0.879 0.01 2 685 66 66 LEU HD2 H 0.930 0.01 2 686 66 66 LEU C C 176.838 0.1 1 687 66 66 LEU CA C 54.512 0.1 1 688 66 66 LEU CB C 42.713 0.1 1 689 66 66 LEU CD1 C 23.381 0.1 2 690 66 66 LEU CD2 C 24.866 0.1 2 691 66 66 LEU N N 122.767 0.1 1 692 67 67 ALA H H 8.348 0.01 1 693 67 67 ALA HA H 4.554 0.01 1 694 67 67 ALA HB H 1.404 0.01 1 695 67 67 ALA CA C 51.765 0.1 1 696 67 67 ALA CB C 17.927 0.1 1 697 67 67 ALA N N 125.641 0.1 1 698 68 68 PRO HA H 4.448 0.01 1 699 68 68 PRO HB2 H 1.927 0.01 2 700 68 68 PRO HB3 H 2.317 0.01 2 701 68 68 PRO HG2 H 2.019 0.01 2 702 68 68 PRO HG3 H 2.019 0.01 2 703 68 68 PRO HD2 H 3.640 0.01 2 704 68 68 PRO HD3 H 3.772 0.01 2 705 68 68 PRO C C 177.008 0.1 1 706 68 68 PRO CA C 63.483 0.1 1 707 68 68 PRO CB C 31.929 0.1 1 708 68 68 PRO CG C 27.455 0.1 1 709 68 68 PRO CD C 50.537 0.1 1 710 69 69 GLU H H 8.354 0.01 1 711 69 69 GLU HA H 4.261 0.01 1 712 69 69 GLU HB2 H 2.039 0.01 2 713 69 69 GLU HB3 H 2.039 0.01 2 714 69 69 GLU C C 175.561 0.1 1 715 69 69 GLU CA C 56.676 0.1 1 716 69 69 GLU CB C 30.245 0.1 1 717 69 69 GLU N N 119.998 0.1 1 718 70 70 GLU H H 7.804 0.01 1 719 70 70 GLU HA H 4.088 0.01 1 720 70 70 GLU HB2 H 1.906 0.01 2 721 70 70 GLU HB3 H 2.043 0.01 2 722 70 70 GLU HG2 H 2.161 0.01 2 723 70 70 GLU HG3 H 2.214 0.01 2 724 70 70 GLU CA C 58.054 0.1 1 725 70 70 GLU CB C 31.400 0.1 1 726 70 70 GLU CG C 36.665 0.1 1 727 70 70 GLU N N 126.380 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Amide 1H and 15N chemical shifts at 15 C' loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TtCdnL _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 4 4 MET H H 8.458 0.01 1 2 4 4 MET N N 122.199 0.1 1 3 5 5 LYS H H 8.477 0.01 1 4 5 5 LYS N N 123.024 0.1 1 5 6 6 GLU H H 8.229 0.01 1 6 6 6 GLU N N 121.541 0.1 1 7 7 7 PHE H H 7.608 0.01 1 8 7 7 PHE N N 117.672 0.1 1 9 8 8 ARG H H 9.064 0.01 1 10 8 8 ARG N N 121.237 0.1 1 11 10 10 GLY H H 9.491 0.01 1 12 10 10 GLY N N 114.654 0.1 1 13 11 11 ASP H H 8.294 0.01 1 14 11 11 ASP N N 122.330 0.1 1 15 12 12 LYS H H 8.643 0.01 1 16 12 12 LYS N N 122.894 0.1 1 17 13 13 VAL H H 8.605 0.01 1 18 13 13 VAL N N 118.235 0.1 1 19 14 14 VAL H H 8.995 0.01 1 20 14 14 VAL N N 119.706 0.1 1 21 15 15 LEU H H 8.301 0.01 1 22 15 15 LEU N N 125.113 0.1 1 23 18 18 TYR H H 8.219 0.01 1 24 18 18 TYR N N 125.988 0.1 1 25 19 19 GLY H H 7.526 0.01 1 26 19 19 GLY N N 106.640 0.1 1 27 20 20 VAL H H 8.373 0.01 1 28 20 20 VAL N N 123.064 0.1 1 29 21 21 GLY H H 9.245 0.01 1 30 21 21 GLY N N 116.229 0.1 1 31 22 22 VAL H H 8.569 0.01 1 32 22 22 VAL N N 118.893 0.1 1 33 23 23 VAL H H 8.653 0.01 1 34 23 23 VAL N N 126.553 0.1 1 35 24 24 ALA H H 9.491 0.01 1 36 24 24 ALA N N 134.513 0.1 1 37 25 25 GLY H H 7.377 0.01 1 38 25 25 GLY N N 102.708 0.1 1 39 26 26 ILE H H 8.568 0.01 1 40 26 26 ILE N N 120.836 0.1 1 41 27 27 ALA H H 9.572 0.01 1 42 27 27 ALA N N 130.921 0.1 1 43 28 28 GLN H H 8.778 0.01 1 44 28 28 GLN HE21 H 6.635 0.01 2 45 28 28 GLN HE22 H 7.392 0.01 2 46 28 28 GLN N N 121.829 0.1 1 47 28 28 GLN NE2 N 110.296 0.1 1 48 29 29 ARG H H 9.074 0.01 1 49 29 29 ARG N N 123.547 0.1 1 50 31 31 VAL H H 8.449 0.01 1 51 31 31 VAL N N 127.009 0.1 1 52 33 33 GLY H H 8.516 0.01 1 53 33 33 GLY N N 104.700 0.1 1 54 34 34 VAL H H 7.667 0.01 1 55 34 34 VAL N N 120.976 0.1 1 56 35 35 SER H H 8.826 0.01 1 57 35 35 SER N N 123.074 0.1 1 58 36 36 ARG H H 8.825 0.01 1 59 36 36 ARG N N 126.165 0.1 1 60 37 37 ALA H H 8.286 0.01 1 61 37 37 ALA N N 122.269 0.1 1 62 38 38 TYR H H 9.233 0.01 1 63 38 38 TYR N N 120.483 0.1 1 64 39 39 TYR H H 9.783 0.01 1 65 39 39 TYR N N 120.388 0.1 1 66 40 40 GLN H H 8.902 0.01 1 67 40 40 GLN HE21 H 6.820 0.01 2 68 40 40 GLN HE22 H 8.659 0.01 2 69 40 40 GLN N N 124.987 0.1 1 70 40 40 GLN NE2 N 116.977 0.1 1 71 41 41 VAL H H 9.126 0.01 1 72 41 41 VAL N N 129.584 0.1 1 73 42 42 ASP H H 8.339 0.01 1 74 42 42 ASP N N 125.431 0.1 1 75 43 43 PHE H H 8.399 0.01 1 76 43 43 PHE N N 119.584 0.1 1 77 45 45 GLY H H 7.999 0.01 1 78 45 45 GLY N N 116.097 0.1 1 79 46 46 SER H H 7.924 0.01 1 80 46 46 SER N N 113.499 0.1 1 81 48 48 SER H H 8.081 0.01 1 82 48 48 SER N N 114.739 0.1 1 83 49 49 LYS H H 8.401 0.01 1 84 49 49 LYS N N 122.092 0.1 1 85 50 50 ALA H H 8.759 0.01 1 86 50 50 ALA N N 122.685 0.1 1 87 51 51 TYR H H 8.553 0.01 1 88 51 51 TYR N N 117.751 0.1 1 89 52 52 VAL H H 9.253 0.01 1 90 52 52 VAL N N 124.976 0.1 1 91 54 54 VAL H H 7.716 0.01 1 92 54 54 VAL N N 122.755 0.1 1 93 55 55 GLU H H 8.708 0.01 1 94 55 55 GLU N N 116.716 0.1 1 95 56 56 ALA H H 7.534 0.01 1 96 56 56 ALA N N 120.561 0.1 1 97 58 58 HIS H H 8.328 0.01 1 98 58 58 HIS N N 115.865 0.1 1 99 60 60 VAL H H 7.037 0.01 1 100 60 60 VAL N N 112.509 0.1 1 101 61 61 GLY H H 7.602 0.01 1 102 61 61 GLY N N 107.645 0.1 1 103 62 62 LEU H H 7.350 0.01 1 104 62 62 LEU N N 120.313 0.1 1 105 63 63 ARG H H 8.447 0.01 1 106 63 63 ARG N N 123.181 0.1 1 107 64 64 LYS H H 9.068 0.01 1 108 64 64 LYS N N 121.527 0.1 1 109 65 65 ALA H H 8.242 0.01 1 110 65 65 ALA N N 126.769 0.1 1 111 66 66 LEU H H 8.722 0.01 1 112 66 66 LEU N N 123.015 0.1 1 113 67 67 ALA H H 8.447 0.01 1 114 67 67 ALA N N 125.838 0.1 1 115 69 69 GLU H H 8.400 0.01 1 116 69 69 GLU N N 120.038 0.1 1 117 70 70 GLU H H 7.861 0.01 1 118 70 70 GLU N N 126.431 0.1 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details 'Amide 1H and 15N chemical shifts at 35 C' loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TtCdnL _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 4 4 MET H H 8.270 0.01 1 2 4 4 MET N N 121.718 0.1 1 3 6 6 GLU H H 8.093 0.01 1 4 6 6 GLU N N 121.090 0.1 1 5 7 7 PHE H H 7.527 0.01 1 6 7 7 PHE N N 117.810 0.1 1 7 8 8 ARG H H 9.043 0.01 1 8 8 8 ARG N N 121.332 0.1 1 9 10 10 GLY H H 9.415 0.01 1 10 10 10 GLY N N 114.396 0.1 1 11 11 11 ASP H H 8.252 0.01 1 12 11 11 ASP N N 122.167 0.1 1 13 12 12 LYS H H 8.476 0.01 1 14 12 12 LYS N N 122.592 0.1 1 15 13 13 VAL H H 8.596 0.01 1 16 13 13 VAL N N 118.032 0.1 1 17 14 14 VAL H H 8.933 0.01 1 18 14 14 VAL N N 119.718 0.1 1 19 15 15 LEU H H 8.308 0.01 1 20 15 15 LEU N N 125.300 0.1 1 21 18 18 TYR H H 8.108 0.01 1 22 18 18 TYR N N 125.634 0.1 1 23 19 19 GLY H H 7.497 0.01 1 24 19 19 GLY N N 106.200 0.1 1 25 20 20 VAL H H 8.262 0.01 1 26 20 20 VAL N N 123.114 0.1 1 27 21 21 GLY H H 9.188 0.01 1 28 21 21 GLY N N 116.184 0.1 1 29 22 22 VAL H H 8.540 0.01 1 30 22 22 VAL N N 118.526 0.1 1 31 23 23 VAL H H 8.620 0.01 1 32 23 23 VAL N N 126.332 0.1 1 33 24 24 ALA H H 9.413 0.01 1 34 24 24 ALA N N 134.415 0.1 1 35 25 25 GLY H H 7.355 0.01 1 36 25 25 GLY N N 102.445 0.1 1 37 26 26 ILE H H 8.460 0.01 1 38 26 26 ILE N N 120.845 0.1 1 39 27 27 ALA H H 9.557 0.01 1 40 27 27 ALA N N 130.860 0.1 1 41 28 28 GLN H H 8.628 0.01 1 42 28 28 GLN HE21 H 6.566 0.01 2 43 28 28 GLN HE22 H 7.273 0.01 2 44 28 28 GLN N N 121.568 0.1 1 45 28 28 GLN NE2 N 109.927 0.1 1 46 29 29 ARG H H 8.974 0.01 1 47 29 29 ARG N N 123.191 0.1 1 48 31 31 VAL H H 8.430 0.01 1 49 31 31 VAL N N 126.615 0.1 1 50 33 33 GLY H H 8.375 0.01 1 51 33 33 GLY N N 104.774 0.1 1 52 34 34 VAL H H 7.635 0.01 1 53 34 34 VAL N N 120.569 0.1 1 54 35 35 SER H H 8.632 0.01 1 55 35 35 SER N N 122.410 0.1 1 56 36 36 ARG H H 8.762 0.01 1 57 36 36 ARG N N 125.993 0.1 1 58 37 37 ALA H H 8.204 0.01 1 59 37 37 ALA N N 122.526 0.1 1 60 38 38 TYR H H 9.156 0.01 1 61 38 38 TYR N N 120.294 0.1 1 62 39 39 TYR H H 9.729 0.01 1 63 39 39 TYR N N 120.269 0.1 1 64 40 40 GLN H H 8.850 0.01 1 65 40 40 GLN HE21 H 6.728 0.01 2 66 40 40 GLN HE22 H 8.429 0.01 2 67 40 40 GLN N N 124.962 0.1 1 68 40 40 GLN NE2 N 116.042 0.1 1 69 41 41 VAL H H 9.051 0.01 1 70 41 41 VAL N N 129.447 0.1 1 71 42 42 ASP H H 8.345 0.01 1 72 42 42 ASP N N 125.713 0.1 1 73 43 43 PHE H H 8.275 0.01 1 74 43 43 PHE N N 119.450 0.1 1 75 45 45 GLY H H 7.853 0.01 1 76 45 45 GLY N N 115.905 0.1 1 77 46 46 SER H H 7.844 0.01 1 78 46 46 SER N N 113.490 0.1 1 79 48 48 SER H H 7.971 0.01 1 80 48 48 SER N N 114.251 0.1 1 81 50 50 ALA H H 8.728 0.01 1 82 50 50 ALA N N 122.579 0.1 1 83 51 51 TYR H H 8.434 0.01 1 84 51 51 TYR N N 117.836 0.1 1 85 52 52 VAL H H 9.172 0.01 1 86 52 52 VAL N N 124.579 0.1 1 87 54 54 VAL H H 7.631 0.01 1 88 54 54 VAL N N 122.003 0.1 1 89 55 55 GLU H H 8.686 0.01 1 90 55 55 GLU N N 116.832 0.1 1 91 56 56 ALA H H 7.463 0.01 1 92 56 56 ALA N N 120.271 0.1 1 93 60 60 VAL H H 7.027 0.01 1 94 60 60 VAL N N 112.678 0.1 1 95 61 61 GLY H H 7.579 0.01 1 96 61 61 GLY N N 107.521 0.1 1 97 62 62 LEU H H 7.280 0.01 1 98 62 62 LEU N N 120.310 0.1 1 99 63 63 ARG H H 8.368 0.01 1 100 63 63 ARG N N 123.137 0.1 1 101 64 64 LYS H H 8.934 0.01 1 102 64 64 LYS N N 121.576 0.1 1 103 65 65 ALA H H 8.194 0.01 1 104 65 65 ALA N N 126.502 0.1 1 105 66 66 LEU H H 8.476 0.01 1 106 66 66 LEU N N 122.592 0.1 1 107 67 67 ALA H H 8.255 0.01 1 108 67 67 ALA N N 125.428 0.1 1 109 69 69 GLU H H 8.310 0.01 1 110 69 69 GLU N N 119.990 0.1 1 111 70 70 GLU H H 7.755 0.01 1 112 70 70 GLU N N 126.331 0.1 1 stop_ save_