data_4401 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Interaction Site of the Regulatory Domain of Troponin-C when Complexed with the 96-148 Region of Troponin-I ; _BMRB_accession_number 4401 _BMRB_flat_file_name bmr4401.str _Entry_type original _Submission_date 1999-09-12 _Accession_date 1999-09-13 _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 McKay R. T. . 2 Pearlstone J. R. . 3 Corson D. C. . 4 Gagne S. M. . 5 Smillie L. B. . 6 Sykes B. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 444 "13C chemical shifts" 324 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-26 original author . stop_ _Original_release_date 2005-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; McKay, R. T., Pearlstone, J. R., Corson, D. C., Gagne, S. M., Smillie, L. B., and Sykes, B. D., "Structure and Interaction Site of the Regulatory Domain of Troponin-C when Complexed with the 96-148 Region of Troponin-I," Biochemistry 37, 12419-12430 (1998). ; _Citation_title ; Structure and Interaction Site of the Regulatory Domain of Troponin-C when Complexed with the 96-148 Region of Troponin-I ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98400947 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McKay R. T. . 2 Pearlstone J. R. . 3 Corson D. C. . 4 Gagne S. M. . 5 Smillie L. B. . 6 Sykes B. D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 37 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12419 _Page_last 12430 _Year 1998 _Details . loop_ _Keyword 'calcium-binding regulation' contraction 'skeletal muscle' 'troponin C' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-48 _Saveframe_category citation _Citation_full ; Delaglio, F, Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., and Bax, A. (1995) J. Biomol. NMR 6, 277-293 ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister 'G. W.' W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _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 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ save_ref-49 _Saveframe_category citation _Citation_full ; Garrett, D.S., Powers, R., Gronenborn, A.M., and Clore, G.M. (1991) J. Magn. Reson. 95, 214-220 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _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 . _Details . save_ ################################## # Molecular system description # ################################## save_system_sNTnC _Saveframe_category molecular_system _Mol_system_name 'skeletal N-troponin C' _Abbreviation_common sNTnC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'skeletal N-Troponin C' $sNTnC 'TnI peptide' $TnI_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'regulates skeletal muscle contraction in a calcium dependent fashion' stop_ _Database_query_date . _Details ; First structure of regulatory domain of skeletal TnC bound with a TnI peptide. Interactions between sNTnC and the TnI peptide appear to be mostly hydrophobic in nature ; save_ ######################## # Monomeric polymers # ######################## save_sNTnC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'skeletal N-troponin C' _Abbreviation_common sNTnC _Molecular_mass 18000 _Mol_thiol_state . _Details ; Incorporatin of different NMR sensitive isotopes changes the molecular weight. (e.g. 2H, 13C, or 15N) The molecular mass is around 18000 Da. ; ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; ASMTDQQAEARAFLSEEMIA EFKAAFDMFDADGGGDISTK ELGTVMRMLGQNPTKEELDA IIEEVDEDGSGTIDFEEFLV MMVRQMKEDA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 MET 4 THR 5 ASP 6 GLN 7 GLN 8 ALA 9 GLU 10 ALA 11 ARG 12 ALA 13 PHE 14 LEU 15 SER 16 GLU 17 GLU 18 MET 19 ILE 20 ALA 21 GLU 22 PHE 23 LYS 24 ALA 25 ALA 26 PHE 27 ASP 28 MET 29 PHE 30 ASP 31 ALA 32 ASP 33 GLY 34 GLY 35 GLY 36 ASP 37 ILE 38 SER 39 THR 40 LYS 41 GLU 42 LEU 43 GLY 44 THR 45 VAL 46 MET 47 ARG 48 MET 49 LEU 50 GLY 51 GLN 52 ASN 53 PRO 54 THR 55 LYS 56 GLU 57 GLU 58 LEU 59 ASP 60 ALA 61 ILE 62 ILE 63 GLU 64 GLU 65 VAL 66 ASP 67 GLU 68 ASP 69 GLY 70 SER 71 GLY 72 THR 73 ILE 74 ASP 75 PHE 76 GLU 77 GLU 78 PHE 79 LEU 80 VAL 81 MET 82 MET 83 VAL 84 ARG 85 GLN 86 MET 87 LYS 88 GLU 89 ASP 90 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-15 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 BMRB 16414 TnC 100.00 90 97.78 97.78 1.36e-52 BMRB 4232 apoTroponin-C 100.00 90 100.00 100.00 1.50e-54 PDB 1AVS "X-Ray Crystallographic Study Of Calcium-Saturated N- Terminal Domain Of Troponin C" 100.00 90 100.00 100.00 1.50e-54 PDB 1BLQ "Structure And Interaction Site Of The Regulatory Domain Of Troponin-C When Complexed With The 96-148 Region Of Troponin-I, Nmr," 100.00 90 100.00 100.00 1.50e-54 PDB 1NPQ "Structure Of A Rhodamine-Labeled N-Domain Troponin C Mutant (Ca2+ Saturated) In Complex With Skeletal Troponin I 115- 131" 100.00 90 97.78 97.78 1.36e-52 PDB 1SKT "Solution Structure Of Apo N-Domain Of Troponin C, Nmr, 40 Structures" 100.00 90 100.00 100.00 1.50e-54 PDB 1SMG "Calcium-Bound E41a Mutant Of The N-Domain Of Chicken Troponin C, Nmr, 40 Structures" 100.00 90 98.89 98.89 1.10e-53 PDB 1TNP "Structures Of The Apo And Calcium Troponin-C Regulatory Domains: The Muscle Contraction Switch" 100.00 90 100.00 100.00 1.50e-54 PDB 1TNQ "Structures Of The Apo And Calcium Troponin-C Regulatory Domains: The Muscle Contraction Switch" 100.00 90 100.00 100.00 1.50e-54 PDB 1TRF "Solution Structure Of The Tr1c Fragment Of Skeletal Muscle Troponin-C" 84.44 76 100.00 100.00 2.15e-44 PDB 1ZAC "N-Domain Of Troponin C From Chicken Skeletal Muscle, Nmr, Minimized Average Structure" 100.00 90 100.00 100.00 1.50e-54 GB EMP28292 "Acyl-coenzyme A thioesterase 8 [Chelonia mydas]" 96.67 392 97.70 98.85 4.22e-49 GB KFU86923 "Troponin C, skeletal muscle, partial [Chaetura pelagica]" 100.00 108 97.78 97.78 1.76e-52 REF XP_007067817 "PREDICTED: troponin C, skeletal muscle [Chelonia mydas]" 96.67 160 97.70 98.85 4.23e-50 REF XP_009321443 "PREDICTED: troponin C, skeletal muscle [Pygoscelis adeliae]" 76.67 120 100.00 100.00 1.89e-39 REF XP_009582608 "PREDICTED: troponin C, skeletal muscle, partial [Fulmarus glacialis]" 73.33 120 100.00 100.00 3.44e-36 REF XP_009693659 "PREDICTED: troponin C, skeletal muscle, partial [Cariama cristata]" 96.67 145 97.70 97.70 1.79e-49 REF XP_009992324 "PREDICTED: troponin C, skeletal muscle [Chaetura pelagica]" 96.67 112 100.00 100.00 2.85e-52 stop_ save_ save_TnI_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sTnI115-131 _Molecular_mass . _Mol_thiol_state . _Details 'rabbit skeletal troponin I peptide residues 96-148' _Residue_count 53 _Mol_residue_sequence . loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 96 ASN 2 97 GLN 3 98 LYS 4 99 LEU 5 100 PHE 6 101 ASP 7 102 LEU 8 103 ARG 9 104 GLY 10 105 LYS 11 106 PHE 12 107 LYS 13 108 ARG 14 109 PRO 15 110 PRO 16 111 LEU 17 112 ARG 18 113 ARG 19 114 VAL 20 115 ARG 21 116 MET 22 117 SER 23 118 ALA 24 119 ASP 25 120 ALA 26 121 MET 27 122 LEU 28 123 LYS 29 124 ALA 30 125 LEU 31 126 LEU 32 127 GLY 33 128 SER 34 129 LYS 35 130 HIS 36 131 LYS 37 132 VAL 38 133 ALA 39 134 MET 40 135 ASP 41 136 LEU 42 137 ARG 43 138 ALA 44 139 ASN 45 140 LEU 46 141 LYS 47 142 GLN 48 143 VAL 49 144 LYS 50 145 LYS 51 146 GLU 52 147 ASP 53 148 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Organ _Tissue $sNTnC Chicken 9031 Eukaryota Metazoa Gallus gallus domesticus skeletal muscle $TnI_peptide rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus . skeletal . 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 $sNTnC 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)/pLsS pET3A 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 $sNTnC 0.7 mM '[U-98% 13C; U-98% 15N]' KCl 100 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sNTnC 0.7 mM '[U-98% 15N; U-88% 2H]' KCl 100 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sNTnC 0.9 mM unlabeled KCl 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'processing of data' stop_ _Details . _Citation_label $ref-48 save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Task 'primitive interactive peak picker' stop_ _Details . _Citation_label $ref-49 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Inova _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HMQC _Sample_label . save_ save_15N-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_TOCSY-hmqc_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-hmqc _Sample_label . save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_CBCA(CO)NNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _Sample_label . save_ save_15N-noesyhsqc_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-noesyhsqc _Sample_label . save_ save_15N-noesyhmqc_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-noesyhmqc _Sample_label . save_ save_13C15N-noesy_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C15N-noesy _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HMQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-hmqc _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-noesyhsqc _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-noesyhmqc _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C15N-noesy _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 10 mM pH 6.85 0.1 n/a pressure 1 0.1 atm temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Limited digital resolution and broad peaks result in the conservative estimate on chemical shift errors shown above. ; loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'skeletal N-Troponin 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 . 1 ALA HA H 4.14 0.03 1 2 . 1 ALA HB H 1.55 0.03 1 3 . 1 ALA C C 174.00 0.50 1 4 . 1 ALA CA C 51.83 0.50 1 5 . 1 ALA CB C 19.65 0.50 1 6 . 2 SER HA H 4.53 0.03 1 7 . 2 SER HB2 H 3.90 0.03 1 8 . 2 SER HB3 H 3.90 0.03 1 9 . 2 SER C C 174.03 0.50 1 10 . 2 SER CA C 58.44 0.50 1 11 . 3 MET HA H 4.69 0.03 1 12 . 3 MET HE H 2.08 0.03 1 13 . 3 MET C C 176.75 0.50 1 14 . 3 MET CA C 56.13 0.50 1 15 . 3 MET CB C 34.06 0.50 1 16 . 3 MET CE C 16.88 0.50 1 17 . 4 THR H H 8.05 0.03 1 18 . 4 THR HA H 4.45 0.03 1 19 . 4 THR HB H 4.65 0.03 1 20 . 4 THR HG2 H 1.19 0.03 1 21 . 4 THR C C 175.10 0.50 1 22 . 4 THR CA C 61.38 0.50 1 23 . 4 THR CB C 70.48 0.50 1 24 . 4 THR CG2 C 21.61 0.50 1 25 . 4 THR N N 114.51 0.25 1 26 . 5 ASP H H 8.69 0.03 1 27 . 5 ASP HA H 4.46 0.03 1 28 . 5 ASP HB2 H 2.74 0.03 1 29 . 5 ASP HB3 H 2.64 0.03 1 30 . 5 ASP C C 178.62 0.50 1 31 . 5 ASP CA C 57.41 0.50 1 32 . 5 ASP CB C 40.38 0.50 1 33 . 5 ASP N N 121.64 0.25 1 34 . 6 GLN H H 8.89 0.03 1 35 . 6 GLN HA H 4.10 0.03 1 36 . 6 GLN HB2 H 2.19 0.03 1 37 . 6 GLN HB3 H 2.11 0.03 1 38 . 6 GLN HG2 H 2.50 0.03 1 39 . 6 GLN HG3 H 2.35 0.03 1 40 . 6 GLN HE21 H 7.33 0.03 1 41 . 6 GLN HE22 H 7.12 0.03 1 42 . 6 GLN C C 179.09 0.50 1 43 . 6 GLN CA C 59.13 0.50 1 44 . 6 GLN CB C 29.36 0.50 1 45 . 6 GLN CG C 35.46 0.50 1 46 . 6 GLN N N 119.52 0.25 1 47 . 6 GLN NE2 N 111.74 0.25 1 48 . 7 GLN H H 7.82 0.03 1 49 . 7 GLN HA H 3.94 0.03 1 50 . 7 GLN HB2 H 2.17 0.03 1 51 . 7 GLN HB3 H 2.08 0.03 1 52 . 7 GLN HG2 H 2.42 0.03 1 53 . 7 GLN HG3 H 2.42 0.03 1 54 . 7 GLN HE21 H 7.56 0.03 1 55 . 7 GLN HE22 H 7.23 0.03 1 56 . 7 GLN C C 177.82 0.50 1 57 . 7 GLN CA C 58.32 0.50 1 58 . 7 GLN CB C 27.53 0.50 1 59 . 7 GLN CG C 33.49 0.50 1 60 . 7 GLN N N 121.60 0.25 1 61 . 7 GLN NE2 N 111.09 0.25 1 62 . 8 ALA H H 8.50 0.03 1 63 . 8 ALA HA H 4.15 0.03 1 64 . 8 ALA HB H 1.48 0.03 1 65 . 8 ALA C C 181.00 0.50 1 66 . 8 ALA CA C 55.08 0.50 1 67 . 8 ALA CB C 18.30 0.50 1 68 . 8 ALA N N 123.01 0.25 1 69 . 9 GLU H H 8.13 0.03 1 70 . 9 GLU HA H 4.05 0.03 1 71 . 9 GLU HB2 H 2.09 0.03 1 72 . 9 GLU HB3 H 2.09 0.03 1 73 . 9 GLU HG2 H 2.38 0.03 1 74 . 9 GLU HG3 H 2.20 0.03 1 75 . 9 GLU C C 178.75 0.50 1 76 . 9 GLU CA C 59.12 0.50 1 77 . 9 GLU CB C 29.93 0.50 1 78 . 9 GLU CG C 36.62 0.50 1 79 . 9 GLU N N 119.25 0.25 1 80 . 10 ALA H H 7.92 0.03 1 81 . 10 ALA HA H 4.12 0.03 1 82 . 10 ALA HB H 1.41 0.03 1 83 . 10 ALA C C 179.13 0.50 1 84 . 10 ALA CA C 55.53 0.50 1 85 . 10 ALA CB C 18.38 0.50 1 86 . 10 ALA N N 122.56 0.25 1 87 . 11 ARG H H 7.96 0.03 1 88 . 11 ARG HA H 3.86 0.03 1 89 . 11 ARG HB2 H 1.83 0.03 1 90 . 11 ARG HB3 H 1.83 0.03 1 91 . 11 ARG HD2 H 3.15 0.03 1 92 . 11 ARG HD3 H 3.15 0.03 1 93 . 11 ARG C C 178.03 0.50 1 94 . 11 ARG CA C 59.69 0.50 1 95 . 11 ARG CB C 30.48 0.50 1 96 . 11 ARG CD C 43.28 0.50 1 97 . 11 ARG N N 114.85 0.25 1 98 . 12 ALA H H 7.68 0.03 1 99 . 12 ALA HA H 4.23 0.03 1 100 . 12 ALA HB H 1.44 0.03 1 101 . 12 ALA C C 178.58 0.50 1 102 . 12 ALA CA C 53.78 0.50 1 103 . 12 ALA CB C 18.48 0.50 1 104 . 12 ALA N N 119.16 0.25 1 105 . 13 PHE H H 7.66 0.03 1 106 . 13 PHE HA H 4.44 0.03 1 107 . 13 PHE HB2 H 3.26 0.03 1 108 . 13 PHE HB3 H 1.94 0.03 1 109 . 13 PHE HD1 H 7.29 0.03 3 110 . 13 PHE HD2 H 7.31 0.03 3 111 . 13 PHE HE2 H 7.39 0.03 3 112 . 13 PHE C C 175.62 0.50 1 113 . 13 PHE CA C 59.30 0.50 1 114 . 13 PHE CB C 41.06 0.50 1 115 . 13 PHE N N 117.22 0.25 1 116 . 14 LEU H H 7.40 0.03 1 117 . 14 LEU HA H 4.56 0.03 1 118 . 14 LEU HB2 H 1.95 0.03 1 119 . 14 LEU HB3 H 1.53 0.03 1 120 . 14 LEU HG H 2.09 0.03 1 121 . 14 LEU HD1 H 0.90 0.03 1 122 . 14 LEU HD2 H 1.10 0.03 1 123 . 14 LEU C C 175.98 0.50 1 124 . 14 LEU CA C 53.73 0.50 1 125 . 14 LEU CB C 45.27 0.50 1 126 . 14 LEU CG C 26.59 0.50 1 127 . 14 LEU CD1 C 28.25 0.50 1 128 . 14 LEU CD2 C 24.66 0.50 1 129 . 14 LEU N N 117.52 0.25 1 130 . 15 SER H H 7.75 0.03 1 131 . 15 SER HA H 4.62 0.03 1 132 . 15 SER HB2 H 4.45 0.03 1 133 . 15 SER HB3 H 4.05 0.03 1 134 . 15 SER C C 175.32 0.50 1 135 . 15 SER CA C 56.42 0.50 1 136 . 15 SER CB C 65.69 0.50 1 137 . 15 SER N N 115.90 0.25 1 138 . 16 GLU H H 9.12 0.03 1 139 . 16 GLU HA H 4.02 0.03 1 140 . 16 GLU HB2 H 2.09 0.03 1 141 . 16 GLU HB3 H 2.02 0.03 1 142 . 16 GLU HG2 H 2.44 0.03 1 143 . 16 GLU HG3 H 2.38 0.03 1 144 . 16 GLU C C 179.64 0.50 1 145 . 16 GLU CA C 60.19 0.50 1 146 . 16 GLU CB C 29.50 0.50 1 147 . 16 GLU CG C 36.76 0.50 1 148 . 16 GLU N N 121.62 0.25 1 149 . 17 GLU H H 8.94 0.03 1 150 . 17 GLU HA H 4.12 0.03 1 151 . 17 GLU HB2 H 2.08 0.03 1 152 . 17 GLU HB3 H 1.97 0.03 1 153 . 17 GLU HG2 H 2.38 0.03 1 154 . 17 GLU HG3 H 2.31 0.03 1 155 . 17 GLU C C 179.15 0.50 1 156 . 17 GLU CA C 60.13 0.50 1 157 . 17 GLU CB C 29.23 0.50 1 158 . 17 GLU CG C 36.77 0.50 1 159 . 17 GLU N N 119.31 0.25 1 160 . 18 MET H H 7.77 0.03 1 161 . 18 MET HA H 3.89 0.03 1 162 . 18 MET HB2 H 2.06 0.03 1 163 . 18 MET HE H 1.98 0.03 1 164 . 18 MET C C 178.32 0.50 1 165 . 18 MET CA C 58.41 0.50 1 166 . 18 MET CE C 17.37 0.50 1 167 . 18 MET N N 119.91 0.25 1 168 . 19 ILE H H 8.33 0.03 1 169 . 19 ILE HA H 3.75 0.03 1 170 . 19 ILE HB H 2.05 0.03 1 171 . 19 ILE HG12 H 1.70 0.03 1 172 . 19 ILE HG13 H 1.05 0.03 1 173 . 19 ILE HD1 H 0.95 0.03 1 174 . 19 ILE HG2 H 1.22 0.03 1 175 . 19 ILE C C 177.63 0.50 1 176 . 19 ILE CA C 67.06 0.50 1 177 . 19 ILE CB C 37.89 0.50 1 178 . 19 ILE CG1 C 28.87 0.50 1 179 . 19 ILE CD1 C 13.70 0.50 1 180 . 19 ILE CG2 C 17.64 0.50 1 181 . 19 ILE N N 119.74 0.25 1 182 . 20 ALA H H 7.98 0.03 1 183 . 20 ALA HA H 4.25 0.03 1 184 . 20 ALA HB H 1.55 0.03 1 185 . 20 ALA C C 180.26 0.50 1 186 . 20 ALA CA C 55.34 0.50 1 187 . 20 ALA CB C 17.92 0.50 1 188 . 20 ALA N N 120.49 0.25 1 189 . 21 GLU H H 7.68 0.03 1 190 . 21 GLU HA H 4.16 0.03 1 191 . 21 GLU HB2 H 2.08 0.03 1 192 . 21 GLU HB3 H 1.96 0.03 1 193 . 21 GLU C C 178.82 0.50 1 194 . 21 GLU CA C 58.28 0.50 1 195 . 21 GLU CB C 29.09 0.50 1 196 . 21 GLU N N 120.23 0.25 1 197 . 22 PHE H H 8.83 0.03 1 198 . 22 PHE HA H 5.01 0.03 1 199 . 22 PHE HB2 H 3.52 0.03 1 200 . 22 PHE HB3 H 3.52 0.03 1 201 . 22 PHE C C 178.65 0.50 1 202 . 22 PHE CA C 60.56 0.50 1 203 . 22 PHE CB C 37.79 0.50 1 204 . 22 PHE N N 118.57 0.25 1 205 . 23 LYS H H 9.27 0.03 1 206 . 23 LYS HA H 3.99 0.03 1 207 . 23 LYS HB2 H 1.96 0.03 1 208 . 23 LYS HB3 H 1.96 0.03 1 209 . 23 LYS HG2 H 1.11 0.03 1 210 . 23 LYS HG3 H 1.11 0.03 1 211 . 23 LYS HD2 H 1.40 0.03 1 212 . 23 LYS HE2 H 2.60 0.03 1 213 . 23 LYS HE3 H 2.60 0.03 1 214 . 23 LYS C C 177.22 0.50 1 215 . 23 LYS CA C 58.56 0.50 1 216 . 23 LYS CB C 31.25 0.50 1 217 . 23 LYS CG C 24.31 0.50 1 218 . 23 LYS CD C 26.94 0.50 1 219 . 23 LYS CE C 41.88 0.50 1 220 . 23 LYS N N 123.85 0.25 1 221 . 24 ALA H H 7.66 0.03 1 222 . 24 ALA HA H 4.25 0.03 1 223 . 24 ALA HB H 1.57 0.03 1 224 . 24 ALA CA C 55.07 0.50 1 225 . 24 ALA CB C 17.75 0.50 1 226 . 24 ALA N N 121.70 0.25 1 227 . 25 ALA H H 7.69 0.03 1 228 . 25 ALA HA H 4.09 0.03 1 229 . 25 ALA HB H 1.76 0.03 1 230 . 25 ALA CA C 53.87 0.50 1 231 . 25 ALA CB C 18.46 0.50 1 232 . 25 ALA N N 121.63 0.25 1 233 . 26 PHE HA H 3.22 0.03 1 234 . 26 PHE HB2 H 2.72 0.03 1 235 . 26 PHE HB3 H 2.72 0.03 1 236 . 26 PHE HE1 H 7.10 0.03 3 237 . 26 PHE C C 176.71 0.50 1 238 . 26 PHE CA C 62.49 0.50 1 239 . 26 PHE CB C 39.83 0.50 1 240 . 27 ASP H H 8.49 0.03 1 241 . 27 ASP HA H 4.22 0.03 1 242 . 27 ASP HB2 H 2.67 0.03 1 243 . 27 ASP HB3 H 2.63 0.03 1 244 . 27 ASP C C 177.92 0.50 1 245 . 27 ASP CA C 57.20 0.50 1 246 . 27 ASP CB C 40.03 0.50 1 247 . 27 ASP N N 118.17 0.25 1 248 . 28 MET H H 7.46 0.03 1 249 . 28 MET HA H 4.11 0.03 1 250 . 28 MET C C 177.86 0.50 1 251 . 28 MET CA C 58.21 0.50 1 252 . 28 MET N N 117.21 0.25 1 253 . 29 PHE H H 7.72 0.03 1 254 . 29 PHE HA H 4.20 0.03 1 255 . 29 PHE HB2 H 2.97 0.03 1 256 . 29 PHE HB3 H 2.75 0.03 1 257 . 29 PHE C C 177.78 0.50 1 258 . 29 PHE CA C 58.25 0.50 1 259 . 29 PHE N N 117.00 0.25 1 260 . 30 ASP H H 8.00 0.03 1 261 . 30 ASP HA H 4.51 0.03 1 262 . 30 ASP HB2 H 2.45 0.03 1 263 . 30 ASP HB3 H 1.44 0.03 1 264 . 30 ASP C C 176.64 0.50 1 265 . 30 ASP CA C 52.37 0.50 1 266 . 30 ASP CB C 38.86 0.50 1 267 . 30 ASP N N 118.01 0.25 1 268 . 31 ALA H H 7.74 0.03 1 269 . 31 ALA HA H 4.09 0.03 1 270 . 31 ALA HB H 1.44 0.03 1 271 . 31 ALA C C 179.10 0.50 1 272 . 31 ALA CA C 55.06 0.50 1 273 . 31 ALA CB C 19.44 0.50 1 274 . 31 ALA N N 128.95 0.25 1 275 . 32 ASP H H 8.13 0.03 1 276 . 32 ASP HA H 4.63 0.03 1 277 . 32 ASP HB2 H 3.13 0.03 1 278 . 32 ASP HB3 H 2.75 0.03 1 279 . 32 ASP C C 177.79 0.50 1 280 . 32 ASP CA C 52.90 0.50 1 281 . 32 ASP CB C 39.95 0.50 1 282 . 32 ASP N N 112.80 0.25 1 283 . 33 GLY H H 8.03 0.03 1 284 . 33 GLY HA2 H 3.85 0.03 1 285 . 33 GLY HA3 H 3.85 0.03 1 286 . 33 GLY C C 175.80 0.50 1 287 . 33 GLY CA C 46.96 0.50 1 288 . 33 GLY N N 110.25 0.25 1 289 . 34 GLY H H 8.14 0.03 1 290 . 34 GLY HA2 H 4.11 0.03 1 291 . 34 GLY HA3 H 4.00 0.03 1 292 . 34 GLY C C 175.99 0.50 1 293 . 34 GLY CA C 46.44 0.50 1 294 . 34 GLY N N 108.02 0.25 1 295 . 35 GLY H H 10.72 0.03 1 296 . 35 GLY HA2 H 4.49 0.03 1 297 . 35 GLY HA3 H 3.68 0.03 1 298 . 35 GLY C C 173.24 0.50 1 299 . 35 GLY CA C 45.15 0.50 1 300 . 35 GLY N N 112.36 0.25 1 301 . 36 ASP H H 7.75 0.03 1 302 . 36 ASP HA H 5.14 0.03 1 303 . 36 ASP HB2 H 2.26 0.03 1 304 . 36 ASP HB3 H 3.06 0.03 1 305 . 36 ASP C C 173.17 0.50 1 306 . 36 ASP CA C 52.72 0.50 1 307 . 36 ASP CB C 41.36 0.50 1 308 . 36 ASP N N 114.68 0.25 1 309 . 37 ILE H H 9.57 0.03 1 310 . 37 ILE HA H 4.95 0.03 1 311 . 37 ILE HB H 1.82 0.03 1 312 . 37 ILE HG12 H 1.22 0.03 1 313 . 37 ILE HG13 H 1.22 0.03 1 314 . 37 ILE HD1 H 0.44 0.03 1 315 . 37 ILE HG2 H 0.98 0.03 1 316 . 37 ILE C C 175.81 0.50 1 317 . 37 ILE CA C 60.18 0.50 1 318 . 37 ILE CB C 39.99 0.50 1 319 . 37 ILE CG1 C 27.13 0.50 1 320 . 37 ILE CD1 C 14.82 0.50 1 321 . 37 ILE CG2 C 17.88 0.50 1 322 . 37 ILE N N 124.30 0.25 1 323 . 38 SER H H 8.70 0.03 1 324 . 38 SER HA H 4.84 0.03 1 325 . 38 SER HB2 H 4.51 0.03 1 326 . 38 SER HB3 H 4.03 0.03 1 327 . 38 SER C C 175.76 0.50 1 328 . 38 SER CA C 56.04 0.50 1 329 . 38 SER CB C 66.62 0.50 1 330 . 38 SER N N 122.48 0.25 1 331 . 39 THR H H 9.17 0.03 1 332 . 39 THR HA H 3.83 0.03 1 333 . 39 THR HB H 4.20 0.03 1 334 . 39 THR HG2 H 1.38 0.03 1 335 . 39 THR C C 177.06 0.50 1 336 . 39 THR CA C 67.26 0.50 1 337 . 39 THR CB C 68.43 0.50 1 338 . 39 THR CG2 C 23.35 0.50 1 339 . 39 THR N N 114.28 0.25 1 340 . 40 LYS H H 7.89 0.03 1 341 . 40 LYS HA H 4.14 0.03 1 342 . 40 LYS HB2 H 1.92 0.03 1 343 . 40 LYS HB3 H 1.79 0.03 1 344 . 40 LYS HG2 H 1.52 0.03 1 345 . 40 LYS HG3 H 1.42 0.03 1 346 . 40 LYS HD2 H 1.71 0.03 1 347 . 40 LYS HD3 H 1.71 0.03 1 348 . 40 LYS HE2 H 3.02 0.03 1 349 . 40 LYS HE3 H 3.02 0.03 1 350 . 40 LYS C C 180.03 0.50 1 351 . 40 LYS CA C 59.55 0.50 1 352 . 40 LYS CB C 35.14 0.50 1 353 . 40 LYS CG C 24.64 0.50 1 354 . 40 LYS CD C 29.27 0.50 1 355 . 40 LYS CE C 42.05 0.50 1 356 . 40 LYS N N 120.86 0.25 1 357 . 41 GLU H H 7.74 0.03 1 358 . 41 GLU HA H 4.13 0.03 1 359 . 41 GLU HB3 H 2.36 0.03 1 360 . 41 GLU HG2 H 2.48 0.03 1 361 . 41 GLU HG3 H 2.48 0.03 1 362 . 41 GLU C C 179.74 0.50 1 363 . 41 GLU CA C 59.03 0.50 1 364 . 41 GLU CB C 29.84 0.50 1 365 . 41 GLU N N 121.31 0.25 1 366 . 42 LEU H H 8.76 0.03 1 367 . 42 LEU HA H 4.01 0.03 1 368 . 42 LEU HB2 H 1.76 0.03 1 369 . 42 LEU HB3 H 1.60 0.03 1 370 . 42 LEU HG H 1.60 0.03 1 371 . 42 LEU HD1 H 0.89 0.03 1 372 . 42 LEU HD2 H 0.83 0.03 1 373 . 42 LEU C C 178.77 0.50 1 374 . 42 LEU CA C 58.03 0.50 1 375 . 42 LEU CB C 42.64 0.50 1 376 . 42 LEU CG C 26.67 0.50 1 377 . 42 LEU CD2 C 23.44 0.50 1 378 . 42 LEU N N 121.05 0.25 1 379 . 43 GLY H H 8.64 0.03 1 380 . 43 GLY HA2 H 3.60 0.03 1 381 . 43 GLY HA3 H 4.01 0.03 1 382 . 43 GLY C C 175.40 0.50 1 383 . 43 GLY CA C 48.34 0.50 1 384 . 43 GLY N N 105.49 0.25 1 385 . 44 THR H H 7.93 0.03 1 386 . 44 THR HA H 3.92 0.03 1 387 . 44 THR HB H 4.35 0.03 1 388 . 44 THR HG2 H 1.29 0.03 1 389 . 44 THR C C 176.54 0.50 1 390 . 44 THR CA C 67.22 0.50 1 391 . 44 THR CB C 69.11 0.50 1 392 . 44 THR CG2 C 21.86 0.50 1 393 . 44 THR N N 118.28 0.25 1 394 . 45 VAL H H 7.39 0.03 1 395 . 45 VAL HA H 3.58 0.03 1 396 . 45 VAL HB H 1.94 0.03 1 397 . 45 VAL HG1 H 0.64 0.03 1 398 . 45 VAL HG2 H 0.34 0.03 1 399 . 45 VAL C C 177.58 0.50 1 400 . 45 VAL CA C 66.62 0.50 1 401 . 45 VAL CB C 31.55 0.50 1 402 . 45 VAL CG1 C 22.87 0.50 1 403 . 45 VAL CG2 C 21.27 0.50 1 404 . 45 VAL N N 121.28 0.25 1 405 . 46 MET H H 8.35 0.03 1 406 . 46 MET HA H 4.00 0.03 1 407 . 46 MET HG2 H 2.63 0.03 1 408 . 46 MET HG3 H 2.51 0.03 1 409 . 46 MET HE H 1.92 0.03 1 410 . 46 MET C C 178.89 0.50 1 411 . 46 MET CA C 59.52 0.50 1 412 . 46 MET CG C 33.46 0.50 1 413 . 46 MET CE C 17.51 0.50 1 414 . 46 MET N N 117.01 0.25 1 415 . 47 ARG H H 8.18 0.03 1 416 . 47 ARG HA H 4.72 0.03 1 417 . 47 ARG HB2 H 2.00 0.03 1 418 . 47 ARG HB3 H 1.95 0.03 1 419 . 47 ARG HG2 H 1.93 0.03 1 420 . 47 ARG HG3 H 1.81 0.03 1 421 . 47 ARG HD2 H 3.23 0.03 1 422 . 47 ARG HD3 H 3.23 0.03 1 423 . 47 ARG C C 181.20 0.50 1 424 . 47 ARG CA C 59.18 0.50 1 425 . 47 ARG CB C 30.00 0.50 1 426 . 47 ARG CG C 28.86 0.50 1 427 . 47 ARG CD C 43.56 0.50 1 428 . 47 ARG N N 118.43 0.25 1 429 . 48 MET H H 7.87 0.03 1 430 . 48 MET HA H 4.25 0.03 1 431 . 48 MET HB2 H 2.37 0.03 1 432 . 48 MET HB3 H 2.30 0.03 1 433 . 48 MET HG2 H 2.76 0.03 1 434 . 48 MET HG3 H 2.62 0.03 1 435 . 48 MET HE H 2.25 0.03 1 436 . 48 MET C C 178.64 0.50 1 437 . 48 MET CA C 58.98 0.50 1 438 . 48 MET CB C 32.51 0.50 1 439 . 48 MET CE C 17.37 0.50 1 440 . 48 MET N N 122.97 0.25 1 441 . 49 LEU H H 7.66 0.03 1 442 . 49 LEU HA H 4.39 0.03 1 443 . 49 LEU HB2 H 1.89 0.03 1 444 . 49 LEU HB3 H 1.89 0.03 1 445 . 49 LEU HG H 1.68 0.03 1 446 . 49 LEU HD1 H 0.81 0.03 1 447 . 49 LEU HD2 H 0.82 0.03 1 448 . 49 LEU C C 177.30 0.50 1 449 . 49 LEU CA C 54.78 0.50 1 450 . 49 LEU CB C 41.76 0.50 1 451 . 49 LEU CG C 20.74 0.50 1 452 . 49 LEU CD1 C 22.87 0.50 1 453 . 49 LEU CD2 C 26.17 0.50 1 454 . 49 LEU N N 117.86 0.25 1 455 . 50 GLY H H 7.84 0.03 1 456 . 50 GLY HA2 H 4.25 0.03 1 457 . 50 GLY HA3 H 3.81 0.03 1 458 . 50 GLY C C 174.52 0.50 1 459 . 50 GLY CA C 45.79 0.50 1 460 . 50 GLY N N 106.79 0.25 1 461 . 51 GLN H H 8.10 0.03 1 462 . 51 GLN HA H 4.51 0.03 1 463 . 51 GLN HB2 H 2.16 0.03 1 464 . 51 GLN HB3 H 1.66 0.03 1 465 . 51 GLN HG2 H 2.20 0.03 1 466 . 51 GLN C C 174.22 0.50 1 467 . 51 GLN CA C 54.16 0.50 1 468 . 51 GLN CB C 30.96 0.50 1 469 . 51 GLN CG C 33.95 0.50 1 470 . 51 GLN N N 118.43 0.25 1 471 . 52 ASN H H 8.68 0.03 1 472 . 52 ASN HA H 5.16 0.03 1 473 . 52 ASN HB2 H 2.81 0.03 1 474 . 52 ASN HB3 H 2.56 0.03 1 475 . 52 ASN HD21 H 7.54 0.03 1 476 . 52 ASN HD22 H 6.76 0.03 1 477 . 52 ASN C C 172.16 0.50 1 478 . 52 ASN CA C 51.29 0.50 1 479 . 52 ASN CB C 39.19 0.50 1 480 . 52 ASN N N 116.58 0.25 1 481 . 52 ASN ND2 N 111.92 0.25 1 482 . 53 PRO HA H 4.79 0.03 1 483 . 53 PRO HB2 H 2.19 0.03 1 484 . 53 PRO HB3 H 1.96 0.03 1 485 . 53 PRO HG2 H 1.97 0.03 1 486 . 53 PRO HG3 H 1.97 0.03 1 487 . 53 PRO HD2 H 3.65 0.03 1 488 . 53 PRO HD3 H 3.28 0.03 1 489 . 53 PRO C C 177.81 0.50 1 490 . 53 PRO CA C 62.56 0.50 1 491 . 53 PRO CB C 32.35 0.50 1 492 . 53 PRO CD C 50.11 0.50 1 493 . 54 THR H H 8.67 0.03 1 494 . 54 THR HA H 4.46 0.03 1 495 . 54 THR HB H 4.75 0.03 1 496 . 54 THR HG2 H 1.38 0.03 1 497 . 54 THR C C 175.28 0.50 1 498 . 54 THR CA C 60.58 0.50 1 499 . 54 THR CB C 71.68 0.50 1 500 . 54 THR CG2 C 22.22 0.50 1 501 . 54 THR N N 112.84 0.25 1 502 . 55 LYS H H 8.82 0.03 1 503 . 55 LYS HA H 3.90 0.03 1 504 . 55 LYS HB2 H 2.00 0.03 1 505 . 55 LYS HB3 H 1.79 0.03 1 506 . 55 LYS HG2 H 1.50 0.03 1 507 . 55 LYS HG3 H 1.50 0.03 1 508 . 55 LYS HD2 H 1.73 0.03 1 509 . 55 LYS HD3 H 1.66 0.03 1 510 . 55 LYS HE2 H 3.06 0.03 1 511 . 55 LYS HE3 H 3.06 0.03 1 512 . 55 LYS C C 178.34 0.50 1 513 . 55 LYS CA C 60.36 0.50 1 514 . 55 LYS CB C 32.50 0.50 1 515 . 55 LYS CG C 25.02 0.50 1 516 . 55 LYS CD C 29.20 0.50 1 517 . 55 LYS CE C 42.53 0.50 1 518 . 55 LYS N N 121.88 0.25 1 519 . 56 GLU H H 8.77 0.03 1 520 . 56 GLU HA H 4.11 0.03 1 521 . 56 GLU HB2 H 2.09 0.03 1 522 . 56 GLU HB3 H 1.96 0.03 1 523 . 56 GLU HG2 H 2.51 0.03 1 524 . 56 GLU HG3 H 2.33 0.03 1 525 . 56 GLU C C 180.09 0.50 1 526 . 56 GLU CA C 60.60 0.50 1 527 . 56 GLU CB C 28.95 0.50 1 528 . 56 GLU CG C 37.46 0.50 1 529 . 56 GLU N N 116.97 0.25 1 530 . 57 GLU H H 7.75 0.03 1 531 . 57 GLU HA H 3.99 0.03 1 532 . 57 GLU HG2 H 2.36 0.03 1 533 . 57 GLU HG3 H 2.36 0.03 1 534 . 57 GLU C C 179.39 0.50 1 535 . 57 GLU CA C 59.36 0.50 1 536 . 57 GLU N N 121.09 0.25 1 537 . 58 LEU H H 8.06 0.03 1 538 . 58 LEU HA H 4.00 0.03 1 539 . 58 LEU HB2 H 2.13 0.03 1 540 . 58 LEU HB3 H 2.13 0.03 1 541 . 58 LEU HG H 1.80 0.03 1 542 . 58 LEU HD1 H 0.79 0.03 1 543 . 58 LEU HD2 H 0.88 0.03 1 544 . 58 LEU C C 178.56 0.50 1 545 . 58 LEU CA C 58.28 0.50 1 546 . 58 LEU CB C 42.35 0.50 1 547 . 58 LEU CG C 26.94 0.50 1 548 . 58 LEU CD1 C 23.79 0.50 1 549 . 58 LEU CD2 C 25.85 0.50 1 550 . 58 LEU N N 119.69 0.25 1 551 . 59 ASP H H 8.36 0.03 1 552 . 59 ASP HA H 4.32 0.03 1 553 . 59 ASP HB2 H 2.72 0.03 1 554 . 59 ASP HB3 H 2.65 0.03 1 555 . 59 ASP C C 179.00 0.50 1 556 . 59 ASP CA C 57.47 0.50 1 557 . 59 ASP CB C 40.00 0.50 1 558 . 59 ASP N N 118.18 0.25 1 559 . 60 ALA H H 7.68 0.03 1 560 . 60 ALA HA H 4.17 0.03 1 561 . 60 ALA HB H 1.51 0.03 1 562 . 60 ALA C C 180.27 0.50 1 563 . 60 ALA CA C 55.07 0.50 1 564 . 60 ALA CB C 18.42 0.50 1 565 . 60 ALA N N 121.97 0.25 1 566 . 61 ILE H H 7.88 0.03 1 567 . 61 ILE HA H 3.67 0.03 1 568 . 61 ILE HB H 1.95 0.03 1 569 . 61 ILE HG12 H 1.74 0.03 1 570 . 61 ILE HD1 H 0.81 0.03 1 571 . 61 ILE HG2 H 0.82 0.03 1 572 . 61 ILE C C 178.29 0.50 1 573 . 61 ILE CA C 65.41 0.50 1 574 . 61 ILE CB C 38.17 0.50 1 575 . 61 ILE CD1 C 14.03 0.50 1 576 . 61 ILE CG2 C 17.56 0.50 1 577 . 61 ILE N N 120.15 0.25 1 578 . 62 ILE H H 7.53 0.03 1 579 . 62 ILE HA H 3.42 0.03 1 580 . 62 ILE HB H 1.98 0.03 1 581 . 62 ILE HG12 H 1.74 0.03 1 582 . 62 ILE HG13 H 0.98 0.03 1 583 . 62 ILE HD1 H 0.77 0.03 1 584 . 62 ILE HG2 H 0.69 0.03 1 585 . 62 ILE C C 177.76 0.50 1 586 . 62 ILE CA C 65.39 0.50 1 587 . 62 ILE CB C 37.54 0.50 1 588 . 62 ILE CG1 C 29.29 0.50 1 589 . 62 ILE CD1 C 12.88 0.50 1 590 . 62 ILE CG2 C 16.44 0.50 1 591 . 62 ILE N N 117.54 0.25 1 592 . 63 GLU H H 8.32 0.03 1 593 . 63 GLU HA H 4.00 0.03 1 594 . 63 GLU HB2 H 2.17 0.03 1 595 . 63 GLU HB3 H 2.08 0.03 1 596 . 63 GLU HG2 H 2.41 0.03 1 597 . 63 GLU HG3 H 2.31 0.03 1 598 . 63 GLU C C 178.29 0.50 1 599 . 63 GLU CA C 59.39 0.50 1 600 . 63 GLU CB C 29.93 0.50 1 601 . 63 GLU N N 117.85 0.25 1 602 . 64 GLU H H 7.41 0.03 1 603 . 64 GLU HA H 4.02 0.03 1 604 . 64 GLU HB2 H 2.18 0.03 1 605 . 64 GLU HB3 H 2.02 0.03 1 606 . 64 GLU HG2 H 2.53 0.03 1 607 . 64 GLU HG3 H 2.30 0.03 1 608 . 64 GLU C C 178.11 0.50 1 609 . 64 GLU CA C 58.99 0.50 1 610 . 64 GLU N N 115.00 0.25 1 611 . 65 VAL H H 7.26 0.03 1 612 . 65 VAL HA H 4.60 0.03 1 613 . 65 VAL HB H 2.48 0.03 1 614 . 65 VAL HG1 H 0.89 0.03 1 615 . 65 VAL HG2 H 0.85 0.03 1 616 . 65 VAL C C 175.85 0.50 1 617 . 65 VAL CA C 61.06 0.50 1 618 . 65 VAL CB C 33.17 0.50 1 619 . 65 VAL CG1 C 19.17 0.50 1 620 . 65 VAL CG2 C 21.96 0.50 1 621 . 65 VAL N N 106.89 0.25 1 622 . 66 ASP H H 7.72 0.03 1 623 . 66 ASP HA H 4.71 0.03 1 624 . 66 ASP HB2 H 2.77 0.03 1 625 . 66 ASP HB3 H 2.64 0.03 1 626 . 66 ASP C C 177.31 0.50 1 627 . 66 ASP CA C 53.76 0.50 1 628 . 66 ASP CB C 40.94 0.50 1 629 . 66 ASP N N 121.69 0.25 1 630 . 67 GLU H H 8.53 0.03 1 631 . 67 GLU HA H 4.23 0.03 1 632 . 67 GLU HB2 H 2.24 0.03 1 633 . 67 GLU HB3 H 2.04 0.03 1 634 . 67 GLU HG2 H 2.37 0.03 1 635 . 67 GLU HG3 H 2.27 0.03 1 636 . 67 GLU C C 176.96 0.50 1 637 . 67 GLU CA C 59.36 0.50 1 638 . 67 GLU CB C 31.77 0.50 1 639 . 67 GLU N N 127.34 0.25 1 640 . 68 ASP H H 8.00 0.03 1 641 . 68 ASP HA H 4.76 0.03 1 642 . 68 ASP HB2 H 3.13 0.03 1 643 . 68 ASP HB3 H 2.77 0.03 1 644 . 68 ASP C C 177.69 0.50 1 645 . 68 ASP CA C 52.55 0.50 1 646 . 68 ASP CB C 40.37 0.50 1 647 . 68 ASP N N 114.64 0.25 1 648 . 69 GLY H H 7.74 0.03 1 649 . 69 GLY HA2 H 3.82 0.03 1 650 . 69 GLY HA3 H 3.89 0.03 1 651 . 69 GLY C C 175.34 0.50 1 652 . 69 GLY CA C 47.27 0.50 1 653 . 69 GLY N N 108.84 0.25 1 654 . 70 SER H H 8.55 0.03 1 655 . 70 SER HA H 4.23 0.03 1 656 . 70 SER HB2 H 4.23 0.03 1 657 . 70 SER HB3 H 3.98 0.03 1 658 . 70 SER C C 176.25 0.50 1 659 . 70 SER CA C 60.25 0.50 1 660 . 70 SER CB C 65.02 0.50 1 661 . 70 SER N N 116.83 0.25 1 662 . 71 GLY H H 10.99 0.03 1 663 . 71 GLY HA2 H 3.45 0.03 1 664 . 71 GLY HA3 H 4.14 0.03 1 665 . 71 GLY C C 172.80 0.50 1 666 . 71 GLY CA C 45.81 0.50 1 667 . 71 GLY N N 116.67 0.25 1 668 . 72 THR H H 7.68 0.03 1 669 . 72 THR HA H 4.91 0.03 1 670 . 72 THR HB H 3.68 0.03 1 671 . 72 THR HG2 H 1.04 0.03 1 672 . 72 THR C C 173.62 0.50 1 673 . 72 THR CA C 58.29 0.50 1 674 . 72 THR CB C 73.82 0.50 1 675 . 72 THR CG2 C 22.31 0.50 1 676 . 72 THR N N 107.55 0.25 1 677 . 73 ILE H H 9.13 0.03 1 678 . 73 ILE HA H 5.09 0.03 1 679 . 73 ILE HB H 1.99 0.03 1 680 . 73 ILE HG12 H 1.62 0.03 1 681 . 73 ILE HG13 H 0.85 0.03 1 682 . 73 ILE HD1 H 0.85 0.03 1 683 . 73 ILE HG2 H 1.28 0.03 1 684 . 73 ILE C C 176.31 0.50 1 685 . 73 ILE CA C 60.56 0.50 1 686 . 73 ILE CB C 40.72 0.50 1 687 . 73 ILE CG1 C 27.56 0.50 1 688 . 73 ILE CD1 C 13.32 0.50 1 689 . 73 ILE CG2 C 18.17 0.50 1 690 . 73 ILE N N 124.81 0.25 1 691 . 74 ASP H H 9.52 0.03 1 692 . 74 ASP HA H 5.28 0.03 1 693 . 74 ASP HB2 H 3.41 0.03 1 694 . 74 ASP HB3 H 2.76 0.03 1 695 . 74 ASP C C 175.84 0.50 1 696 . 74 ASP CA C 53.30 0.50 1 697 . 74 ASP CB C 41.34 0.50 1 698 . 74 ASP N N 130.64 0.25 1 699 . 75 PHE H H 8.79 0.03 1 700 . 75 PHE HA H 3.47 0.03 1 701 . 75 PHE HB2 H 2.48 0.03 1 702 . 75 PHE HB3 H 1.99 0.03 1 703 . 75 PHE HD1 H 6.69 0.03 1 704 . 75 PHE HD2 H 6.68 0.03 3 705 . 75 PHE HE1 H 7.11 0.03 3 706 . 75 PHE HE2 H 7.08 0.03 3 707 . 75 PHE C C 176.47 0.50 1 708 . 75 PHE CA C 61.70 0.50 1 709 . 75 PHE CB C 38.61 0.50 1 710 . 75 PHE N N 118.14 0.25 1 711 . 76 GLU H H 7.75 0.03 1 712 . 76 GLU HA H 3.79 0.03 1 713 . 76 GLU HB2 H 1.99 0.03 1 714 . 76 GLU HB3 H 1.91 0.03 1 715 . 76 GLU HG2 H 2.35 0.03 1 716 . 76 GLU HG3 H 2.35 0.03 1 717 . 76 GLU C C 180.30 0.50 1 718 . 76 GLU CA C 59.12 0.50 1 719 . 76 GLU CB C 28.30 0.50 1 720 . 76 GLU CG C 36.08 0.50 1 721 . 76 GLU N N 116.05 0.25 1 722 . 77 GLU H H 8.21 0.03 1 723 . 77 GLU HA H 4.15 0.03 1 724 . 77 GLU HB2 H 1.97 0.03 1 725 . 77 GLU HB3 H 1.97 0.03 1 726 . 77 GLU HG2 H 2.45 0.03 1 727 . 77 GLU HG3 H 2.34 0.03 1 728 . 77 GLU C C 178.80 0.50 1 729 . 77 GLU CA C 58.08 0.50 1 730 . 77 GLU CB C 29.89 0.50 1 731 . 77 GLU N N 119.17 0.25 1 732 . 78 PHE H H 8.82 0.03 1 733 . 78 PHE HA H 4.00 0.03 1 734 . 78 PHE HB2 H 3.49 0.03 1 735 . 78 PHE HB3 H 3.19 0.03 1 736 . 78 PHE C C 177.31 0.50 1 737 . 78 PHE CA C 61.34 0.50 1 738 . 78 PHE CB C 40.09 0.50 1 739 . 78 PHE N N 121.86 0.25 1 740 . 79 LEU H H 8.00 0.03 1 741 . 79 LEU HA H 3.44 0.03 1 742 . 79 LEU HB2 H 2.00 0.03 1 743 . 79 LEU HB3 H 0.88 0.03 1 744 . 79 LEU HG H 1.11 0.03 1 745 . 79 LEU HD1 H 0.56 0.03 1 746 . 79 LEU HD2 H 0.60 0.03 1 747 . 79 LEU C C 179.15 0.50 1 748 . 79 LEU CA C 58.16 0.50 1 749 . 79 LEU CB C 41.09 0.50 1 750 . 79 LEU CD1 C 26.03 0.50 1 751 . 79 LEU CD2 C 23.51 0.50 1 752 . 79 LEU N N 118.49 0.25 1 753 . 80 VAL H H 7.28 0.03 1 754 . 80 VAL HA H 3.27 0.03 1 755 . 80 VAL HB H 2.43 0.03 1 756 . 80 VAL HG1 H 0.83 0.03 1 757 . 80 VAL HG2 H 1.07 0.03 1 758 . 80 VAL C C 178.18 0.50 1 759 . 80 VAL CA C 67.28 0.50 1 760 . 80 VAL CB C 31.20 0.50 1 761 . 80 VAL CG1 C 21.47 0.50 1 762 . 80 VAL CG2 C 24.06 0.50 1 763 . 80 VAL N N 118.60 0.25 1 764 . 81 MET H H 7.90 0.03 1 765 . 81 MET HA H 3.69 0.03 1 766 . 81 MET HB3 H 1.98 0.03 1 767 . 81 MET HG2 H 2.45 0.03 1 768 . 81 MET HE H 1.80 0.03 1 769 . 81 MET C C 178.31 0.50 1 770 . 81 MET CA C 59.43 0.50 1 771 . 81 MET CB C 33.47 0.50 1 772 . 81 MET CG C 31.59 0.50 1 773 . 81 MET CE C 17.44 0.50 1 774 . 81 MET N N 119.59 0.25 1 775 . 82 MET H H 8.04 0.03 1 776 . 82 MET HA H 4.08 0.03 1 777 . 82 MET HB2 H 1.39 0.03 1 778 . 82 MET HB3 H 0.85 0.03 1 779 . 82 MET HG3 H 1.08 0.03 1 780 . 82 MET C C 179.16 0.50 1 781 . 82 MET CA C 56.23 0.50 1 782 . 82 MET CB C 32.50 0.50 1 783 . 82 MET N N 116.82 0.25 1 784 . 83 VAL H H 8.43 0.03 1 785 . 83 VAL HA H 3.65 0.03 1 786 . 83 VAL HB H 2.04 0.03 1 787 . 83 VAL HG1 H 0.67 0.03 1 788 . 83 VAL HG2 H 1.17 0.03 1 789 . 83 VAL C C 178.17 0.50 1 790 . 83 VAL CA C 67.25 0.50 1 791 . 83 VAL CB C 31.53 0.50 1 792 . 83 VAL CG1 C 21.65 0.50 1 793 . 83 VAL CG2 C 24.44 0.50 1 794 . 83 VAL N N 120.87 0.25 1 795 . 84 ARG H H 8.10 0.03 1 796 . 84 ARG HA H 4.03 0.03 1 797 . 84 ARG HB2 H 1.82 0.03 1 798 . 84 ARG HB3 H 1.82 0.03 1 799 . 84 ARG HG3 H 1.57 0.03 1 800 . 84 ARG HD2 H 3.01 0.03 1 801 . 84 ARG HD3 H 3.01 0.03 1 802 . 84 ARG C C 178.71 0.50 1 803 . 84 ARG CA C 58.06 0.50 1 804 . 84 ARG CB C 30.12 0.50 1 805 . 84 ARG N N 119.16 0.25 1 806 . 85 GLN H H 7.49 0.03 1 807 . 85 GLN HA H 4.20 0.03 1 808 . 85 GLN C C 177.91 0.50 1 809 . 85 GLN CA C 57.51 0.50 1 810 . 85 GLN N N 116.08 0.25 1 811 . 86 MET H H 7.97 0.03 1 812 . 86 MET HA H 4.01 0.03 1 813 . 86 MET HB3 H 2.14 0.03 1 814 . 86 MET HE H 2.25 0.03 1 815 . 86 MET C C 179.37 0.50 1 816 . 86 MET CA C 59.40 0.50 1 817 . 86 MET CB C 30.11 0.50 1 818 . 86 MET CE C 17.39 0.50 1 819 . 86 MET N N 118.69 0.25 1 820 . 87 LYS H H 8.06 0.03 1 821 . 87 LYS HA H 4.16 0.03 1 822 . 87 LYS HB2 H 1.80 0.03 1 823 . 87 LYS HB3 H 1.69 0.03 1 824 . 87 LYS HG2 H 1.36 0.03 1 825 . 87 LYS HG3 H 1.22 0.03 1 826 . 87 LYS C C 177.32 0.50 1 827 . 87 LYS CA C 58.04 0.50 1 828 . 87 LYS CB C 33.19 0.50 1 829 . 87 LYS CG C 25.54 0.50 1 830 . 87 LYS N N 119.66 0.25 1 831 . 88 GLU H H 7.86 0.03 1 832 . 88 GLU HA H 4.23 0.03 1 833 . 88 GLU HB2 H 2.10 0.03 1 834 . 88 GLU HB3 H 2.03 0.03 1 835 . 88 GLU HG2 H 2.36 0.03 1 836 . 88 GLU HG3 H 2.29 0.03 1 837 . 88 GLU C C 176.59 0.50 1 838 . 88 GLU CA C 57.42 0.50 1 839 . 88 GLU CB C 30.30 0.50 1 840 . 88 GLU CG C 36.42 0.50 1 841 . 88 GLU N N 119.98 0.25 1 842 . 89 ASP H H 8.08 0.03 1 843 . 89 ASP HA H 4.65 0.03 1 844 . 89 ASP HB2 H 2.80 0.03 1 845 . 89 ASP HB3 H 2.65 0.03 1 846 . 89 ASP C C 175.02 0.50 1 847 . 89 ASP CA C 54.64 0.50 1 848 . 89 ASP CB C 41.51 0.50 1 849 . 89 ASP N N 120.74 0.25 1 850 . 90 ALA H H 7.60 0.03 1 851 . 90 ALA HA H 4.13 0.03 1 852 . 90 ALA HB H 1.39 0.03 1 853 . 90 ALA C C 170.54 0.50 1 854 . 90 ALA CA C 54.16 0.50 1 855 . 90 ALA CB C 20.17 0.50 1 856 . 90 ALA N N 128.96 0.25 1 stop_ save_