data_19653 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RRM domain from C. elegans SUP-12 ; _BMRB_accession_number 19653 _BMRB_flat_file_name bmr19653.str _Entry_type original _Submission_date 2013-12-03 _Accession_date 2013-12-03 _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 Amrane S. . . 2 Mackereth Cameron D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 633 "13C chemical shifts" 420 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-28 update author 'update reference citation' 2014-03-28 update BMRB 'update entry citation' 2014-02-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18845 SUP-12 18846 'SUP-12 + GGUGUGC' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protein chemical shift assignments of the unbound and RNA-bound forms of the alternative splicing factor SUP-12 from C. elegans.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23334698 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amrane Samir . . 2 Mackereth Cameron D. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 109 _Page_last 112 _Year 2013 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'BACKBONE-INDEPENDENT NUCLEIC ACID BINDING BY SPLICING FACTOR SUP-12 REVEALS KEY ASPECTS OF MOLECULAR RECOGNITION' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amrane Samir . . 2 Rebora Karine . . 3 Zniber Ilyass . . 4 Dupuy Denis . . 5 Mackereth Cameron D. . stop_ _Journal_abbreviation 'Nat. Commun.' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM domain from C. elegans SUP-12 + GGTGTGC DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PROTEIN SUP-12, ISOFORM B' $PROTEIN_SUP-12_ISOFORM_B GGTGTGC $GGTGTGC stop_ _System_molecular_weight 12925.6697 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PROTEIN_SUP-12_ISOFORM_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PROTEIN_SUP-12_ISOFORM_B _Molecular_mass 10819.1904 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GAMGSRDTMFTKIFVGGLPY HTSDKTLHEYFEQFGDIEEA VVITDRNTQKSRGYGFVTMK DRASAERACKDPNPIIDGRK ANVNLAYLGAKPRTNVQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 SER 6 6 ARG 7 7 ASP 8 8 THR 9 9 MET 10 10 PHE 11 11 THR 12 12 LYS 13 13 ILE 14 14 PHE 15 15 VAL 16 16 GLY 17 17 GLY 18 18 LEU 19 19 PRO 20 20 TYR 21 21 HIS 22 22 THR 23 23 SER 24 24 ASP 25 25 LYS 26 26 THR 27 27 LEU 28 28 HIS 29 29 GLU 30 30 TYR 31 31 PHE 32 32 GLU 33 33 GLN 34 34 PHE 35 35 GLY 36 36 ASP 37 37 ILE 38 38 GLU 39 39 GLU 40 40 ALA 41 41 VAL 42 42 VAL 43 43 ILE 44 44 THR 45 45 ASP 46 46 ARG 47 47 ASN 48 48 THR 49 49 GLN 50 50 LYS 51 51 SER 52 52 ARG 53 53 GLY 54 54 TYR 55 55 GLY 56 56 PHE 57 57 VAL 58 58 THR 59 59 MET 60 60 LYS 61 61 ASP 62 62 ARG 63 63 ALA 64 64 SER 65 65 ALA 66 66 GLU 67 67 ARG 68 68 ALA 69 69 CYS 70 70 LYS 71 71 ASP 72 72 PRO 73 73 ASN 74 74 PRO 75 75 ILE 76 76 ILE 77 77 ASP 78 78 GLY 79 79 ARG 80 80 LYS 81 81 ALA 82 82 ASN 83 83 VAL 84 84 ASN 85 85 LEU 86 86 ALA 87 87 TYR 88 88 LEU 89 89 GLY 90 90 ALA 91 91 LYS 92 92 PRO 93 93 ARG 94 94 THR 95 95 ASN 96 96 VAL 97 97 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 11541 entity_1 97.94 103 98.95 100.00 3.19e-63 BMRB 18845 SUP-12 100.00 97 100.00 100.00 2.31e-65 BMRB 18846 SUP-12 100.00 97 100.00 100.00 2.31e-65 PDB 2MGZ "Solution Structure Of Rbfox Family Asd-1 Rrm And Sup-12 Rrm In Ternary Complex With Rna" 97.94 105 98.95 100.00 2.91e-63 PDB 2RU3 "Solution Structure Of C.elegans Sup-12 Rrm In Complex With Rna" 97.94 103 98.95 100.00 3.19e-63 PDB 4CH0 "Rrm Domain From C. Elegans Sup-12" 100.00 97 100.00 100.00 2.31e-65 PDB 4CH1 "Rrm Domain From C. Elegans Sup-12 Bound To Ggtgtgc Dna" 100.00 97 100.00 100.00 2.31e-65 PDB 4CIO "Rrm Domain From C. Elegans Sup-12 Bound To Ggugugc Rna" 100.00 97 100.00 100.00 2.31e-65 EMBL CCD71425 "SUPpressor [Caenorhabditis elegans]" 97.94 248 98.95 100.00 2.33e-63 EMBL CCD71429 "SUPpressor [Caenorhabditis elegans]" 97.94 151 98.95 100.00 1.14e-63 GB KIH66793 "hypothetical protein ANCDUO_02881 [Ancylostoma duodenale]" 91.75 170 97.75 98.88 3.04e-57 REF NP_001129938 "SUPpressor [Caenorhabditis elegans]" 97.94 151 98.95 100.00 1.14e-63 REF NP_508674 "SUPpressor [Caenorhabditis elegans]" 97.94 248 98.95 100.00 2.33e-63 stop_ save_ save_GGTGTGC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common GGTGTGC _Molecular_mass 2106.4793 _Mol_thiol_state 'not present' _Details 'THE HEPTAMER DNA SEQUENCE IS DERIVED FROM THE INTRON BETWEEN EXONS 4 AND 5B FROM THE C. ELEGANS EGL-15 GENE.' _Residue_count 7 _Mol_residue_sequence GGTGTGC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DG 2 2 DG 3 3 DT 4 4 DG 5 5 DT 6 6 DG 7 7 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4CH1 4CH1 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PROTEIN_SUP-12_ISOFORM_B nematodes 6239 Eukaryota Metazoa Caenorhabditis elegans $GGTGTGC nemadodes 6239 Eukaryota Metazoa Caenorhabditis elegans stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name _Details $PROTEIN_SUP-12_ISOFORM_B 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pLysY na pET-His1a 'Construct contains an N-termianl His6-tag followed by a TEV protease cleavage site and then residues 28 to 121 of C. elegans SUP-12' $GGTGTGC 'chemical synthesis' unknown unknown unknown . . na . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 0.8mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN_SUP-12_ISOFORM_B 0.8 mM '[U-13C; U-15N]' $GGTGTGC 0.8 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 10 % 'natural abundance' D2O 90 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 0.4mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN_SUP-12_ISOFORM_B 0.4 mM '[U-13C; U-15N]' $GGTGTGC 0.4 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 0.6mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN_SUP-12_ISOFORM_B 0.6 mM '[U-100% 2H]' $GGTGTGC 0.6 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CNS1.1 _Saveframe_category software _Name CNS1.1 _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version any loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _Sample_label $sample_1 save_ save_13C-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _Sample_label $sample_2 save_ save_double-filtered_1H_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'double-filtered 1H' _Sample_label $sample_2 save_ save_1H-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label $sample_2 save_ save_1H-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label $sample_2 save_ save_1H_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H _Sample_label $sample_3 save_ save_1H-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label $sample_3 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [298], pressure [1], ionStrength [300.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300.000 . mM pH 6.500 . pH pressure 1.000 . atm temperature 298.000 . 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 0.000 external indirect . . . 0.251449530 HDO H 1 'water proton' ppm 4.802 internal indirect . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.000 external 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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4ch1/ebi/SUP12_ggtgtgc_for_deposition.str.csh' loop_ _Experiment_label 15N-NOESY 13C-NOESY 'double-filtered 1H' 1H-NOESY 1H-TOCSY 1H stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTEIN SUP-12, ISOFORM B' _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 GLY HA2 H 3.850 0.02 1 2 1 1 GLY HA3 H 3.850 0.02 1 3 1 1 GLY CA C 43.030 0.02 1 4 2 2 ALA HA H 4.326 0.02 1 5 2 2 ALA HB H 1.375 0.02 1 6 2 2 ALA C C 177.760 0.20 1 7 2 2 ALA CA C 52.503 0.20 1 8 2 2 ALA CB C 19.235 0.20 1 9 3 3 MET H H 8.558 0.02 1 10 3 3 MET HA H 4.445 0.02 1 11 3 3 MET HB2 H 2.066 0.02 2 12 3 3 MET HB3 H 2.006 0.02 2 13 3 3 MET HG2 H 2.537 0.02 2 14 3 3 MET HG3 H 2.595 0.02 2 15 3 3 MET HE H 2.054 0.02 1 16 3 3 MET C C 176.667 0.20 1 17 3 3 MET CA C 55.728 0.20 1 18 3 3 MET CB C 32.569 0.20 1 19 3 3 MET CG C 32.138 0.20 1 20 3 3 MET CE C 16.769 0.20 1 21 3 3 MET N N 119.908 0.20 1 22 4 4 GLY H H 8.438 0.02 1 23 4 4 GLY HA2 H 3.980 0.02 1 24 4 4 GLY HA3 H 3.980 0.02 1 25 4 4 GLY C C 174.058 0.20 1 26 4 4 GLY CA C 45.021 0.20 1 27 4 4 GLY N N 110.486 0.20 1 28 5 5 SER H H 8.243 0.02 1 29 5 5 SER HA H 4.427 0.02 1 30 5 5 SER HB2 H 3.850 0.02 2 31 5 5 SER HB3 H 3.895 0.02 2 32 5 5 SER C C 174.708 0.20 1 33 5 5 SER CA C 58.333 0.20 1 34 5 5 SER CB C 63.750 0.20 1 35 5 5 SER N N 115.804 0.20 1 36 6 6 ARG H H 8.431 0.02 1 37 6 6 ARG HA H 4.306 0.02 1 38 6 6 ARG HB2 H 1.775 0.02 2 39 6 6 ARG HB3 H 1.870 0.02 2 40 6 6 ARG HG2 H 1.654 0.02 2 41 6 6 ARG HG3 H 1.594 0.02 2 42 6 6 ARG HD2 H 3.193 0.02 1 43 6 6 ARG HD3 H 3.193 0.02 1 44 6 6 ARG C C 176.052 0.20 1 45 6 6 ARG CA C 56.401 0.20 1 46 6 6 ARG CB C 30.618 0.20 1 47 6 6 ARG CG C 27.119 0.20 1 48 6 6 ARG CD C 43.133 0.20 1 49 6 6 ARG N N 122.821 0.20 1 50 7 7 ASP H H 8.416 0.02 1 51 7 7 ASP HA H 4.657 0.02 1 52 7 7 ASP HB2 H 2.822 0.02 2 53 7 7 ASP HB3 H 2.656 0.02 2 54 7 7 ASP C C 177.420 0.20 1 55 7 7 ASP CA C 54.834 0.20 1 56 7 7 ASP CB C 41.053 0.20 1 57 7 7 ASP N N 121.339 0.20 1 58 8 8 THR H H 8.085 0.02 1 59 8 8 THR HA H 4.649 0.02 1 60 8 8 THR HB H 4.634 0.02 1 61 8 8 THR HG2 H 1.079 0.02 1 62 8 8 THR C C 175.552 0.20 1 63 8 8 THR CA C 60.867 0.20 1 64 8 8 THR CB C 68.802 0.20 1 65 8 8 THR CG2 C 21.146 0.20 1 66 8 8 THR N N 112.944 0.20 1 67 9 9 MET H H 8.057 0.02 1 68 9 9 MET HA H 3.759 0.02 1 69 9 9 MET HB2 H 1.794 0.02 2 70 9 9 MET HB3 H 1.291 0.02 2 71 9 9 MET HG2 H 1.280 0.02 2 72 9 9 MET HG3 H 0.927 0.02 2 73 9 9 MET HE H 1.494 0.02 1 74 9 9 MET C C 177.088 0.20 1 75 9 9 MET CA C 60.102 0.20 1 76 9 9 MET CB C 32.747 0.20 1 77 9 9 MET CG C 30.906 0.20 1 78 9 9 MET CE C 16.492 0.20 1 79 9 9 MET N N 123.702 0.20 1 80 10 10 PHE H H 8.447 0.02 1 81 10 10 PHE HA H 4.962 0.02 1 82 10 10 PHE HB2 H 3.526 0.02 2 83 10 10 PHE HB3 H 2.747 0.02 2 84 10 10 PHE HD1 H 7.222 0.02 3 85 10 10 PHE HD2 H 7.222 0.02 3 86 10 10 PHE HE1 H 7.313 0.02 3 87 10 10 PHE HE2 H 7.313 0.02 3 88 10 10 PHE HZ H 7.248 0.02 1 89 10 10 PHE C C 174.548 0.20 1 90 10 10 PHE CA C 57.824 0.20 1 91 10 10 PHE CB C 39.100 0.20 1 92 10 10 PHE CD1 C 130.064 0.20 3 93 10 10 PHE CD2 C 130.064 0.20 3 94 10 10 PHE N N 111.454 0.20 1 95 11 11 THR H H 7.453 0.02 1 96 11 11 THR HA H 4.415 0.02 1 97 11 11 THR HB H 4.586 0.02 1 98 11 11 THR HG2 H 0.801 0.02 1 99 11 11 THR C C 173.920 0.20 1 100 11 11 THR CA C 61.204 0.20 1 101 11 11 THR CB C 69.741 0.20 1 102 11 11 THR CG2 C 22.236 0.20 1 103 11 11 THR N N 105.057 0.20 1 104 12 12 LYS H H 7.899 0.02 1 105 12 12 LYS HA H 4.967 0.02 1 106 12 12 LYS HB2 H 2.051 0.02 2 107 12 12 LYS HB3 H 1.787 0.02 2 108 12 12 LYS HG2 H 1.385 0.02 2 109 12 12 LYS HG3 H 0.970 0.02 2 110 12 12 LYS HD2 H 1.616 0.02 2 111 12 12 LYS HD3 H 1.522 0.02 2 112 12 12 LYS HE2 H 2.261 0.02 2 113 12 12 LYS HE3 H 2.778 0.02 2 114 12 12 LYS C C 175.093 0.20 1 115 12 12 LYS CA C 56.781 0.20 1 116 12 12 LYS CB C 34.156 0.20 1 117 12 12 LYS CG C 25.381 0.20 1 118 12 12 LYS CD C 30.136 0.20 1 119 12 12 LYS CE C 41.533 0.20 1 120 12 12 LYS N N 122.667 0.20 1 121 13 13 ILE H H 10.071 0.02 1 122 13 13 ILE HA H 4.211 0.02 1 123 13 13 ILE HB H 1.893 0.02 1 124 13 13 ILE HG12 H 0.534 0.02 2 125 13 13 ILE HG13 H 1.727 0.02 2 126 13 13 ILE HG2 H 0.686 0.02 1 127 13 13 ILE HD1 H 0.707 0.02 1 128 13 13 ILE C C 175.338 0.20 1 129 13 13 ILE CA C 61.995 0.20 1 130 13 13 ILE CB C 40.975 0.20 1 131 13 13 ILE CG1 C 28.300 0.20 1 132 13 13 ILE CG2 C 18.580 0.20 1 133 13 13 ILE CD1 C 15.776 0.20 1 134 13 13 ILE N N 133.408 0.20 1 135 14 14 PHE H H 9.268 0.02 1 136 14 14 PHE HA H 4.614 0.02 1 137 14 14 PHE HB2 H 2.808 0.02 2 138 14 14 PHE HB3 H 2.641 0.02 2 139 14 14 PHE HD1 H 6.677 0.02 3 140 14 14 PHE HD2 H 6.677 0.02 3 141 14 14 PHE HE1 H 6.393 0.02 3 142 14 14 PHE HE2 H 6.393 0.02 3 143 14 14 PHE HZ H 5.401 0.02 1 144 14 14 PHE C C 171.522 0.20 1 145 14 14 PHE CA C 57.724 0.20 1 146 14 14 PHE CB C 41.182 0.20 1 147 14 14 PHE CD1 C 131.110 0.20 3 148 14 14 PHE CD2 C 131.110 0.20 3 149 14 14 PHE CE1 C 130.760 0.20 3 150 14 14 PHE CE2 C 130.760 0.20 3 151 14 14 PHE CZ C 127.006 0.20 1 152 14 14 PHE N N 127.594 0.20 1 153 15 15 VAL H H 7.539 0.02 1 154 15 15 VAL HA H 4.380 0.02 1 155 15 15 VAL HB H 1.454 0.02 1 156 15 15 VAL HG1 H 0.684 0.02 1 157 15 15 VAL HG2 H 0.601 0.02 1 158 15 15 VAL C C 173.131 0.20 1 159 15 15 VAL CA C 59.779 0.20 1 160 15 15 VAL CB C 32.112 0.20 1 161 15 15 VAL CG1 C 21.916 0.20 1 162 15 15 VAL CG2 C 21.461 0.20 1 163 15 15 VAL N N 127.148 0.20 1 164 16 16 GLY H H 9.012 0.02 1 165 16 16 GLY HA2 H 4.210 0.02 2 166 16 16 GLY HA3 H 3.737 0.02 2 167 16 16 GLY N N 112.807 0.20 1 168 17 17 GLY HA2 H 3.973 0.02 2 169 17 17 GLY HA3 H 4.044 0.02 2 170 17 17 GLY C C 173.304 0.20 1 171 17 17 GLY CA C 46.490 0.20 1 172 18 18 LEU H H 7.696 0.02 1 173 18 18 LEU HA H 4.321 0.02 1 174 18 18 LEU HB2 H 0.944 0.02 2 175 18 18 LEU HB3 H 1.193 0.02 2 176 18 18 LEU HG H 1.273 0.02 1 177 18 18 LEU HD1 H 0.451 0.02 1 178 18 18 LEU HD2 H 0.665 0.02 1 179 18 18 LEU CA C 52.339 0.20 1 180 18 18 LEU CB C 41.849 0.20 1 181 18 18 LEU CG C 26.430 0.20 1 182 18 18 LEU CD1 C 25.861 0.20 1 183 18 18 LEU CD2 C 23.027 0.20 1 184 18 18 LEU N N 117.687 0.20 1 185 19 19 PRO HA H 4.611 0.02 1 186 19 19 PRO HB2 H 1.622 0.02 2 187 19 19 PRO HB3 H 2.058 0.02 2 188 19 19 PRO HG2 H 1.809 0.02 2 189 19 19 PRO HG3 H 2.229 0.02 2 190 19 19 PRO HD2 H 3.886 0.02 2 191 19 19 PRO HD3 H 3.803 0.02 2 192 19 19 PRO C C 178.816 0.20 1 193 19 19 PRO CA C 62.356 0.20 1 194 19 19 PRO CB C 31.219 0.20 1 195 19 19 PRO CG C 28.211 0.20 1 196 19 19 PRO CD C 50.162 0.20 1 197 20 20 TYR H H 8.303 0.02 1 198 20 20 TYR HA H 4.241 0.02 1 199 20 20 TYR HB2 H 2.832 0.02 2 200 20 20 TYR HB3 H 3.263 0.02 2 201 20 20 TYR HD1 H 6.825 0.02 3 202 20 20 TYR HD2 H 6.825 0.02 3 203 20 20 TYR HE1 H 6.024 0.02 3 204 20 20 TYR HE2 H 6.024 0.02 3 205 20 20 TYR C C 174.097 0.20 1 206 20 20 TYR CA C 60.444 0.20 1 207 20 20 TYR CB C 36.924 0.20 1 208 20 20 TYR CD1 C 131.510 0.20 3 209 20 20 TYR CD2 C 131.510 0.20 3 210 20 20 TYR CE1 C 116.939 0.20 3 211 20 20 TYR CE2 C 116.939 0.20 3 212 20 20 TYR N N 122.611 0.20 1 213 21 21 HIS H H 7.428 0.02 1 214 21 21 HIS HA H 4.794 0.02 1 215 21 21 HIS HB2 H 3.442 0.02 2 216 21 21 HIS HB3 H 3.064 0.02 2 217 21 21 HIS HD2 H 7.108 0.02 1 218 21 21 HIS HE1 H 8.079 0.02 1 219 21 21 HIS C C 176.164 0.20 1 220 21 21 HIS CA C 55.615 0.20 1 221 21 21 HIS CB C 29.963 0.20 1 222 21 21 HIS CD2 C 118.838 0.20 1 223 21 21 HIS CE1 C 138.787 0.20 1 224 21 21 HIS N N 110.850 0.20 1 225 22 22 THR H H 7.285 0.02 1 226 22 22 THR HA H 4.031 0.02 1 227 22 22 THR HB H 3.740 0.02 1 228 22 22 THR HG2 H 1.142 0.02 1 229 22 22 THR C C 173.927 0.20 1 230 22 22 THR CA C 66.058 0.20 1 231 22 22 THR CB C 67.590 0.20 1 232 22 22 THR CG2 C 22.928 0.20 1 233 22 22 THR N N 123.372 0.20 1 234 23 23 SER H H 8.416 0.02 1 235 23 23 SER HA H 4.832 0.02 1 236 23 23 SER HB2 H 4.437 0.02 2 237 23 23 SER HB3 H 3.995 0.02 2 238 23 23 SER C C 174.301 0.20 1 239 23 23 SER CA C 55.626 0.20 1 240 23 23 SER CB C 67.563 0.20 1 241 23 23 SER N N 123.813 0.20 1 242 24 24 ASP H H 8.711 0.02 1 243 24 24 ASP HA H 4.062 0.02 1 244 24 24 ASP HB2 H 2.749 0.02 2 245 24 24 ASP HB3 H 2.995 0.02 2 246 24 24 ASP C C 177.917 0.20 1 247 24 24 ASP CA C 58.017 0.20 1 248 24 24 ASP CB C 39.983 0.20 1 249 24 24 ASP N N 119.721 0.20 1 250 25 25 LYS H H 7.953 0.02 1 251 25 25 LYS HA H 4.158 0.02 1 252 25 25 LYS HB2 H 1.912 0.02 2 253 25 25 LYS HB3 H 1.815 0.02 2 254 25 25 LYS HG2 H 1.442 0.02 2 255 25 25 LYS HG3 H 1.379 0.02 2 256 25 25 LYS HD2 H 1.727 0.02 2 257 25 25 LYS HD3 H 1.645 0.02 2 258 25 25 LYS HE2 H 2.990 0.02 1 259 25 25 LYS HE3 H 2.990 0.02 1 260 25 25 LYS C C 178.365 0.20 1 261 25 25 LYS CA C 59.469 0.20 1 262 25 25 LYS CB C 32.692 0.20 1 263 25 25 LYS CG C 24.548 0.20 1 264 25 25 LYS CD C 29.271 0.20 1 265 25 25 LYS CE C 41.856 0.20 1 266 25 25 LYS N N 118.583 0.20 1 267 26 26 THR H H 7.877 0.02 1 268 26 26 THR HA H 4.179 0.02 1 269 26 26 THR HB H 4.489 0.02 1 270 26 26 THR HG2 H 1.276 0.02 1 271 26 26 THR C C 177.657 0.20 1 272 26 26 THR CA C 65.898 0.20 1 273 26 26 THR CB C 67.292 0.20 1 274 26 26 THR CG2 C 22.796 0.20 1 275 26 26 THR N N 115.926 0.20 1 276 27 27 LEU H H 8.266 0.02 1 277 27 27 LEU HA H 4.145 0.02 1 278 27 27 LEU HB2 H 1.322 0.02 2 279 27 27 LEU HB3 H 1.926 0.02 2 280 27 27 LEU HG H 1.480 0.02 1 281 27 27 LEU HD1 H 0.551 0.02 1 282 27 27 LEU HD2 H 0.934 0.02 1 283 27 27 LEU C C 178.003 0.20 1 284 27 27 LEU CA C 58.391 0.20 1 285 27 27 LEU CB C 42.459 0.20 1 286 27 27 LEU CG C 26.885 0.20 1 287 27 27 LEU CD1 C 26.196 0.20 1 288 27 27 LEU CD2 C 24.870 0.20 1 289 27 27 LEU N N 124.077 0.20 1 290 28 28 HIS H H 8.551 0.02 1 291 28 28 HIS HA H 3.755 0.02 1 292 28 28 HIS HB2 H 3.582 0.02 1 293 28 28 HIS HB3 H 3.582 0.02 1 294 28 28 HIS HD2 H 7.287 0.02 1 295 28 28 HIS HE1 H 8.495 0.02 1 296 28 28 HIS C C 176.806 0.20 1 297 28 28 HIS CA C 60.424 0.20 1 298 28 28 HIS CB C 29.175 0.20 1 299 28 28 HIS CD2 C 120.663 0.20 1 300 28 28 HIS CE1 C 137.651 0.20 1 301 28 28 HIS N N 118.483 0.20 1 302 29 29 GLU H H 8.535 0.02 1 303 29 29 GLU HA H 4.075 0.02 1 304 29 29 GLU HB2 H 2.269 0.02 2 305 29 29 GLU HB3 H 2.077 0.02 2 306 29 29 GLU HG2 H 2.653 0.02 2 307 29 29 GLU HG3 H 2.332 0.02 2 308 29 29 GLU C C 178.607 0.20 1 309 29 29 GLU CA C 59.103 0.20 1 310 29 29 GLU CB C 29.683 0.20 1 311 29 29 GLU CG C 37.071 0.20 1 312 29 29 GLU N N 115.986 0.20 1 313 30 30 TYR H H 7.817 0.02 1 314 30 30 TYR HA H 4.104 0.02 1 315 30 30 TYR HB2 H 3.230 0.02 2 316 30 30 TYR HB3 H 2.898 0.02 2 317 30 30 TYR HD1 H 6.342 0.02 3 318 30 30 TYR HD2 H 6.342 0.02 3 319 30 30 TYR HE1 H 6.455 0.02 3 320 30 30 TYR HE2 H 6.455 0.02 3 321 30 30 TYR C C 177.148 0.20 1 322 30 30 TYR CA C 62.606 0.20 1 323 30 30 TYR CB C 37.896 0.20 1 324 30 30 TYR CD1 C 132.538 0.20 3 325 30 30 TYR CD2 C 132.538 0.20 3 326 30 30 TYR CE1 C 117.337 0.20 3 327 30 30 TYR CE2 C 117.337 0.20 3 328 30 30 TYR N N 117.658 0.20 1 329 31 31 PHE H H 7.810 0.02 1 330 31 31 PHE HA H 4.318 0.02 1 331 31 31 PHE HB2 H 3.254 0.02 2 332 31 31 PHE HB3 H 2.874 0.02 2 333 31 31 PHE HD1 H 7.774 0.02 3 334 31 31 PHE HD2 H 7.774 0.02 3 335 31 31 PHE HE1 H 7.300 0.02 3 336 31 31 PHE HE2 H 7.300 0.02 3 337 31 31 PHE HZ H 7.167 0.02 1 338 31 31 PHE C C 177.139 0.20 1 339 31 31 PHE CA C 61.954 0.20 1 340 31 31 PHE CB C 40.226 0.20 1 341 31 31 PHE CD1 C 132.243 0.20 3 342 31 31 PHE CD2 C 132.243 0.20 3 343 31 31 PHE CE1 C 131.279 0.20 3 344 31 31 PHE CE2 C 131.279 0.20 3 345 31 31 PHE CZ C 129.573 0.20 1 346 31 31 PHE N N 113.449 0.20 1 347 32 32 GLU H H 8.427 0.02 1 348 32 32 GLU HA H 4.416 0.02 1 349 32 32 GLU HB2 H 2.146 0.02 2 350 32 32 GLU HB3 H 2.081 0.02 2 351 32 32 GLU HG2 H 2.626 0.02 2 352 32 32 GLU HG3 H 2.424 0.02 2 353 32 32 GLU C C 177.123 0.20 1 354 32 32 GLU CA C 57.957 0.20 1 355 32 32 GLU CB C 28.718 0.20 1 356 32 32 GLU CG C 36.095 0.20 1 357 32 32 GLU N N 121.162 0.20 1 358 33 33 GLN H H 6.706 0.02 1 359 33 33 GLN HA H 4.081 0.02 1 360 33 33 GLN HB2 H 1.577 0.02 1 361 33 33 GLN HB3 H 1.577 0.02 1 362 33 33 GLN HG2 H 0.086 0.02 1 363 33 33 GLN HG3 H 1.488 0.02 1 364 33 33 GLN HE21 H 6.758 0.02 1 365 33 33 GLN HE22 H 6.060 0.02 1 366 33 33 GLN C C 175.914 0.20 1 367 33 33 GLN CA C 56.801 0.20 1 368 33 33 GLN CB C 28.377 0.20 1 369 33 33 GLN CG C 31.013 0.20 1 370 33 33 GLN N N 114.346 0.20 1 371 33 33 GLN NE2 N 112.413 0.20 1 372 34 34 PHE H H 7.639 0.02 1 373 34 34 PHE HA H 4.724 0.02 1 374 34 34 PHE HB2 H 3.668 0.02 2 375 34 34 PHE HB3 H 2.889 0.02 2 376 34 34 PHE HD1 H 7.354 0.02 3 377 34 34 PHE HD2 H 7.354 0.02 3 378 34 34 PHE HE1 H 6.964 0.02 3 379 34 34 PHE HE2 H 6.964 0.02 3 380 34 34 PHE HZ H 7.263 0.02 1 381 34 34 PHE C C 174.378 0.20 1 382 34 34 PHE CA C 58.498 0.20 1 383 34 34 PHE CB C 40.103 0.20 1 384 34 34 PHE CD1 C 131.505 0.20 3 385 34 34 PHE CD2 C 131.505 0.20 3 386 34 34 PHE CE1 C 131.925 0.20 3 387 34 34 PHE CE2 C 131.925 0.20 3 388 34 34 PHE CZ C 130.345 0.20 1 389 34 34 PHE N N 117.707 0.20 1 390 35 35 GLY H H 7.322 0.02 1 391 35 35 GLY HA2 H 3.839 0.02 2 392 35 35 GLY HA3 H 4.589 0.02 2 393 35 35 GLY C C 170.549 0.20 1 394 35 35 GLY CA C 44.094 0.20 1 395 35 35 GLY N N 105.763 0.20 1 396 36 36 ASP H H 8.215 0.02 1 397 36 36 ASP HA H 4.724 0.02 1 398 36 36 ASP HB2 H 2.607 0.02 2 399 36 36 ASP HB3 H 2.545 0.02 2 400 36 36 ASP C C 176.066 0.20 1 401 36 36 ASP CA C 54.615 0.20 1 402 36 36 ASP CB C 41.651 0.20 1 403 36 36 ASP N N 117.156 0.20 1 404 37 37 ILE H H 8.804 0.02 1 405 37 37 ILE HA H 4.116 0.02 1 406 37 37 ILE HB H 1.489 0.02 1 407 37 37 ILE HG12 H 0.935 0.02 2 408 37 37 ILE HG13 H 1.535 0.02 2 409 37 37 ILE HG2 H 0.611 0.02 1 410 37 37 ILE HD1 H 0.323 0.02 1 411 37 37 ILE C C 176.354 0.20 1 412 37 37 ILE CA C 61.270 0.20 1 413 37 37 ILE CB C 41.477 0.20 1 414 37 37 ILE CG1 C 27.303 0.20 1 415 37 37 ILE CG2 C 18.488 0.20 1 416 37 37 ILE CD1 C 14.533 0.20 1 417 37 37 ILE N N 124.017 0.20 1 418 38 38 GLU H H 9.153 0.02 1 419 38 38 GLU HA H 4.408 0.02 1 420 38 38 GLU HB2 H 1.814 0.02 2 421 38 38 GLU HB3 H 1.706 0.02 2 422 38 38 GLU HG2 H 2.107 0.02 1 423 38 38 GLU HG3 H 2.107 0.02 1 424 38 38 GLU C C 175.671 0.20 1 425 38 38 GLU CA C 57.590 0.20 1 426 38 38 GLU CB C 30.645 0.20 1 427 38 38 GLU CG C 35.451 0.20 1 428 38 38 GLU N N 128.336 0.20 1 429 39 39 GLU H H 7.598 0.02 1 430 39 39 GLU HA H 4.537 0.02 1 431 39 39 GLU HB2 H 2.117 0.02 2 432 39 39 GLU HB3 H 1.988 0.02 2 433 39 39 GLU HG2 H 2.359 0.02 2 434 39 39 GLU HG3 H 2.014 0.02 2 435 39 39 GLU C C 173.095 0.20 1 436 39 39 GLU CA C 55.638 0.20 1 437 39 39 GLU CB C 33.778 0.20 1 438 39 39 GLU CG C 37.106 0.20 1 439 39 39 GLU N N 118.506 0.20 1 440 40 40 ALA H H 8.911 0.02 1 441 40 40 ALA HA H 5.259 0.02 1 442 40 40 ALA HB H 1.331 0.02 1 443 40 40 ALA C C 174.119 0.20 1 444 40 40 ALA CA C 51.693 0.20 1 445 40 40 ALA CB C 20.715 0.20 1 446 40 40 ALA N N 130.405 0.20 1 447 41 41 VAL H H 8.920 0.02 1 448 41 41 VAL HA H 4.750 0.02 1 449 41 41 VAL HB H 1.938 0.02 1 450 41 41 VAL HG1 H 0.932 0.02 1 451 41 41 VAL HG2 H 0.932 0.02 1 452 41 41 VAL C C 172.141 0.20 1 453 41 41 VAL CA C 58.865 0.20 1 454 41 41 VAL CB C 36.433 0.20 1 455 41 41 VAL CG1 C 20.111 0.20 1 456 41 41 VAL CG2 C 20.111 0.20 1 457 41 41 VAL N N 120.090 0.20 1 458 42 42 VAL H H 8.450 0.02 1 459 42 42 VAL HA H 3.758 0.02 1 460 42 42 VAL HB H 1.865 0.02 1 461 42 42 VAL HG1 H 0.724 0.02 1 462 42 42 VAL HG2 H 0.596 0.02 1 463 42 42 VAL C C 176.327 0.20 1 464 42 42 VAL CA C 62.346 0.20 1 465 42 42 VAL CB C 33.133 0.20 1 466 42 42 VAL CG1 C 21.002 0.20 1 467 42 42 VAL CG2 C 22.248 0.20 1 468 42 42 VAL N N 125.315 0.20 1 469 43 43 ILE H H 8.342 0.02 1 470 43 43 ILE HA H 4.108 0.02 1 471 43 43 ILE HB H 0.986 0.02 1 472 43 43 ILE HG12 H 1.154 0.02 2 473 43 43 ILE HG13 H 1.437 0.02 2 474 43 43 ILE HG2 H 0.879 0.02 1 475 43 43 ILE HD1 H 0.770 0.02 1 476 43 43 ILE C C 174.747 0.20 1 477 43 43 ILE CA C 59.162 0.20 1 478 43 43 ILE CB C 33.915 0.20 1 479 43 43 ILE CG1 C 27.358 0.20 1 480 43 43 ILE CG2 C 17.222 0.20 1 481 43 43 ILE CD1 C 8.945 0.20 1 482 43 43 ILE N N 129.412 0.20 1 483 44 44 THR H H 7.926 0.02 1 484 44 44 THR HA H 4.810 0.02 1 485 44 44 THR HB H 3.680 0.02 1 486 44 44 THR HG2 H 0.972 0.02 1 487 44 44 THR C C 174.577 0.20 1 488 44 44 THR CA C 58.947 0.20 1 489 44 44 THR CB C 71.871 0.20 1 490 44 44 THR CG2 C 21.296 0.20 1 491 44 44 THR N N 116.655 0.20 1 492 45 45 ASP H H 8.603 0.02 1 493 45 45 ASP HA H 4.618 0.02 1 494 45 45 ASP HB2 H 3.085 0.02 2 495 45 45 ASP HB3 H 2.501 0.02 2 496 45 45 ASP C C 177.370 0.20 1 497 45 45 ASP CA C 54.053 0.20 1 498 45 45 ASP CB C 42.748 0.20 1 499 45 45 ASP N N 122.544 0.20 1 500 46 46 ARG H H 9.018 0.02 1 501 46 46 ARG HA H 4.069 0.02 1 502 46 46 ARG HB2 H 1.865 0.02 1 503 46 46 ARG HB3 H 1.865 0.02 1 504 46 46 ARG HG2 H 1.703 0.02 1 505 46 46 ARG HG3 H 1.703 0.02 1 506 46 46 ARG HD2 H 3.211 0.02 1 507 46 46 ARG HD3 H 3.211 0.02 1 508 46 46 ARG C C 176.957 0.20 1 509 46 46 ARG CA C 58.395 0.20 1 510 46 46 ARG CB C 30.123 0.20 1 511 46 46 ARG CG C 27.212 0.20 1 512 46 46 ARG CD C 43.293 0.20 1 513 46 46 ARG N N 126.544 0.20 1 514 47 47 ASN H H 8.828 0.02 1 515 47 47 ASN HA H 4.732 0.02 1 516 47 47 ASN HB2 H 2.856 0.02 2 517 47 47 ASN HB3 H 3.012 0.02 2 518 47 47 ASN HD21 H 7.915 0.02 1 519 47 47 ASN HD22 H 7.031 0.02 1 520 47 47 ASN C C 176.613 0.20 1 521 47 47 ASN CA C 55.314 0.20 1 522 47 47 ASN CB C 39.094 0.20 1 523 47 47 ASN N N 115.835 0.20 1 524 47 47 ASN ND2 N 114.627 0.20 1 525 48 48 THR H H 8.121 0.02 1 526 48 48 THR HA H 4.362 0.02 1 527 48 48 THR HB H 4.328 0.02 1 528 48 48 THR HG2 H 1.182 0.02 1 529 48 48 THR C C 175.345 0.20 1 530 48 48 THR CA C 61.562 0.20 1 531 48 48 THR CB C 70.694 0.20 1 532 48 48 THR CG2 C 21.183 0.20 1 533 48 48 THR N N 108.529 0.20 1 534 49 49 GLN H H 8.292 0.02 1 535 49 49 GLN HA H 3.982 0.02 1 536 49 49 GLN HB2 H 2.386 0.02 1 537 49 49 GLN HB3 H 2.386 0.02 1 538 49 49 GLN HG2 H 2.295 0.02 1 539 49 49 GLN HG3 H 2.295 0.02 1 540 49 49 GLN HE21 H 7.433 0.02 1 541 49 49 GLN HE22 H 6.756 0.02 1 542 49 49 GLN C C 174.409 0.20 1 543 49 49 GLN CA C 57.445 0.20 1 544 49 49 GLN CB C 26.163 0.20 1 545 49 49 GLN CG C 34.344 0.20 1 546 49 49 GLN N N 114.947 0.20 1 547 49 49 GLN NE2 N 112.862 0.20 1 548 50 50 LYS H H 7.661 0.02 1 549 50 50 LYS HA H 4.376 0.02 1 550 50 50 LYS HB2 H 1.787 0.02 2 551 50 50 LYS HB3 H 1.593 0.02 2 552 50 50 LYS HG2 H 1.392 0.02 1 553 50 50 LYS HG3 H 1.392 0.02 1 554 50 50 LYS HD2 H 1.555 0.02 1 555 50 50 LYS HD3 H 1.555 0.02 1 556 50 50 LYS HE2 H 2.848 0.02 2 557 50 50 LYS HE3 H 2.756 0.02 2 558 50 50 LYS C C 176.435 0.20 1 559 50 50 LYS CA C 55.528 0.20 1 560 50 50 LYS CB C 33.773 0.20 1 561 50 50 LYS CG C 25.043 0.20 1 562 50 50 LYS CD C 28.839 0.20 1 563 50 50 LYS CE C 41.935 0.20 1 564 50 50 LYS N N 118.345 0.20 1 565 51 51 SER H H 8.716 0.02 1 566 51 51 SER HA H 4.193 0.02 1 567 51 51 SER HB2 H 4.216 0.02 2 568 51 51 SER HB3 H 4.021 0.02 2 569 51 51 SER C C 175.743 0.20 1 570 51 51 SER CA C 58.184 0.20 1 571 51 51 SER CB C 64.393 0.20 1 572 51 51 SER N N 116.940 0.20 1 573 52 52 ARG H H 9.131 0.02 1 574 52 52 ARG HA H 4.583 0.02 1 575 52 52 ARG HB2 H 2.297 0.02 2 576 52 52 ARG HB3 H 1.334 0.02 2 577 52 52 ARG HG2 H 1.511 0.02 2 578 52 52 ARG HG3 H 1.731 0.02 2 579 52 52 ARG HD2 H 3.075 0.02 2 580 52 52 ARG HD3 H 3.384 0.02 2 581 52 52 ARG C C 177.649 0.20 1 582 52 52 ARG CA C 56.260 0.20 1 583 52 52 ARG CB C 31.061 0.20 1 584 52 52 ARG CG C 28.023 0.20 1 585 52 52 ARG CD C 43.540 0.20 1 586 52 52 ARG N N 123.196 0.20 1 587 53 53 GLY H H 9.751 0.02 1 588 53 53 GLY HA2 H 4.248 0.02 2 589 53 53 GLY HA3 H 3.237 0.02 2 590 53 53 GLY C C 170.976 0.20 1 591 53 53 GLY CA C 45.477 0.20 1 592 53 53 GLY N N 108.457 0.20 1 593 54 54 TYR H H 7.086 0.02 1 594 54 54 TYR HA H 4.992 0.02 1 595 54 54 TYR HB2 H 2.484 0.02 2 596 54 54 TYR HB3 H 2.399 0.02 2 597 54 54 TYR HD1 H 6.375 0.02 3 598 54 54 TYR HD2 H 6.375 0.02 3 599 54 54 TYR HE1 H 6.634 0.02 3 600 54 54 TYR HE2 H 6.634 0.02 3 601 54 54 TYR C C 171.317 0.20 1 602 54 54 TYR CA C 54.941 0.20 1 603 54 54 TYR CB C 40.928 0.20 1 604 54 54 TYR CD1 C 132.944 0.20 3 605 54 54 TYR CD2 C 132.944 0.20 3 606 54 54 TYR CE1 C 117.769 0.20 3 607 54 54 TYR CE2 C 117.769 0.20 3 608 54 54 TYR N N 110.879 0.20 1 609 55 55 GLY H H 8.769 0.02 1 610 55 55 GLY HA2 H 3.940 0.02 2 611 55 55 GLY HA3 H 3.790 0.02 2 612 55 55 GLY C C 169.437 0.20 1 613 55 55 GLY CA C 44.913 0.20 1 614 55 55 GLY N N 106.681 0.20 1 615 56 56 PHE H H 8.424 0.02 1 616 56 56 PHE HA H 5.590 0.02 1 617 56 56 PHE HB2 H 2.780 0.02 2 618 56 56 PHE HB3 H 2.181 0.02 2 619 56 56 PHE HD1 H 6.602 0.02 3 620 56 56 PHE HD2 H 6.602 0.02 3 621 56 56 PHE HE1 H 7.168 0.02 3 622 56 56 PHE HE2 H 7.168 0.02 3 623 56 56 PHE HZ H 7.286 0.02 1 624 56 56 PHE C C 174.943 0.20 1 625 56 56 PHE CA C 55.922 0.20 1 626 56 56 PHE CB C 44.474 0.20 1 627 56 56 PHE CD1 C 130.912 0.20 3 628 56 56 PHE CD2 C 130.912 0.20 3 629 56 56 PHE CE1 C 130.130 0.20 3 630 56 56 PHE CE2 C 130.130 0.20 3 631 56 56 PHE CZ C 128.561 0.20 1 632 56 56 PHE N N 112.444 0.20 1 633 57 57 VAL H H 8.807 0.02 1 634 57 57 VAL HA H 4.803 0.02 1 635 57 57 VAL HB H 1.099 0.02 1 636 57 57 VAL HG1 H 0.535 0.02 1 637 57 57 VAL HG2 H 0.277 0.02 1 638 57 57 VAL C C 174.766 0.20 1 639 57 57 VAL CA C 60.400 0.20 1 640 57 57 VAL CB C 35.417 0.20 1 641 57 57 VAL CG1 C 21.671 0.20 1 642 57 57 VAL CG2 C 21.171 0.20 1 643 57 57 VAL N N 121.050 0.20 1 644 58 58 THR H H 9.562 0.02 1 645 58 58 THR HA H 5.245 0.02 1 646 58 58 THR HB H 3.919 0.02 1 647 58 58 THR HG2 H 1.163 0.02 1 648 58 58 THR C C 175.177 0.20 1 649 58 58 THR CA C 61.589 0.20 1 650 58 58 THR CB C 69.443 0.20 1 651 58 58 THR CG2 C 21.087 0.20 1 652 58 58 THR N N 124.951 0.20 1 653 59 59 MET H H 8.444 0.02 1 654 59 59 MET HA H 5.091 0.02 1 655 59 59 MET HB2 H 2.022 0.02 2 656 59 59 MET HB3 H 2.547 0.02 2 657 59 59 MET HG2 H 2.537 0.02 2 658 59 59 MET HG3 H 2.240 0.02 2 659 59 59 MET HE H 1.929 0.02 1 660 59 59 MET C C 175.846 0.20 1 661 59 59 MET CA C 52.672 0.20 1 662 59 59 MET CB C 32.106 0.20 1 663 59 59 MET CG C 32.411 0.20 1 664 59 59 MET CE C 16.757 0.20 1 665 59 59 MET N N 125.260 0.20 1 666 60 60 LYS H H 8.343 0.02 1 667 60 60 LYS HA H 4.106 0.02 1 668 60 60 LYS HB2 H 1.906 0.02 2 669 60 60 LYS HB3 H 1.730 0.02 2 670 60 60 LYS HG2 H 1.378 0.02 1 671 60 60 LYS HG3 H 1.378 0.02 1 672 60 60 LYS HD2 H 1.715 0.02 1 673 60 60 LYS HD3 H 1.715 0.02 1 674 60 60 LYS HE2 H 2.976 0.02 2 675 60 60 LYS HE3 H 2.934 0.02 2 676 60 60 LYS C C 175.536 0.20 1 677 60 60 LYS CA C 58.961 0.20 1 678 60 60 LYS CB C 33.143 0.20 1 679 60 60 LYS CG C 26.104 0.20 1 680 60 60 LYS CD C 29.171 0.20 1 681 60 60 LYS CE C 41.859 0.20 1 682 60 60 LYS N N 117.458 0.20 1 683 61 61 ASP H H 7.729 0.02 1 684 61 61 ASP HA H 4.892 0.02 1 685 61 61 ASP HB2 H 2.748 0.02 2 686 61 61 ASP HB3 H 2.998 0.02 2 687 61 61 ASP C C 175.143 0.20 1 688 61 61 ASP CA C 52.210 0.20 1 689 61 61 ASP CB C 44.024 0.20 1 690 61 61 ASP N N 112.205 0.20 1 691 62 62 ARG H H 8.756 0.02 1 692 62 62 ARG HA H 4.084 0.02 1 693 62 62 ARG HB2 H 1.886 0.02 1 694 62 62 ARG HB3 H 1.886 0.02 1 695 62 62 ARG HG2 H 1.827 0.02 2 696 62 62 ARG HG3 H 1.649 0.02 2 697 62 62 ARG HD2 H 3.039 0.02 2 698 62 62 ARG HD3 H 2.962 0.02 2 699 62 62 ARG C C 177.955 0.20 1 700 62 62 ARG CA C 59.222 0.20 1 701 62 62 ARG CB C 30.278 0.20 1 702 62 62 ARG CG C 26.627 0.20 1 703 62 62 ARG CD C 43.846 0.20 1 704 62 62 ARG N N 121.762 0.20 1 705 63 63 ALA H H 8.678 0.02 1 706 63 63 ALA HA H 4.245 0.02 1 707 63 63 ALA HB H 1.524 0.02 1 708 63 63 ALA C C 181.024 0.20 1 709 63 63 ALA CA C 55.338 0.20 1 710 63 63 ALA CB C 17.970 0.20 1 711 63 63 ALA N N 123.484 0.20 1 712 64 64 SER H H 8.351 0.02 1 713 64 64 SER HA H 4.341 0.02 1 714 64 64 SER HB2 H 4.060 0.02 2 715 64 64 SER HB3 H 3.867 0.02 2 716 64 64 SER C C 176.134 0.20 1 717 64 64 SER CA C 61.931 0.20 1 718 64 64 SER CB C 62.741 0.20 1 719 64 64 SER N N 115.145 0.20 1 720 65 65 ALA H H 7.569 0.02 1 721 65 65 ALA HA H 4.107 0.02 1 722 65 65 ALA HB H 1.592 0.02 1 723 65 65 ALA C C 178.431 0.20 1 724 65 65 ALA CA C 55.546 0.20 1 725 65 65 ALA CB C 18.556 0.20 1 726 65 65 ALA N N 124.114 0.20 1 727 66 66 GLU H H 8.552 0.02 1 728 66 66 GLU HA H 4.049 0.02 1 729 66 66 GLU HB2 H 2.208 0.02 2 730 66 66 GLU HB3 H 2.105 0.02 2 731 66 66 GLU HG2 H 2.562 0.02 2 732 66 66 GLU HG3 H 2.251 0.02 2 733 66 66 GLU C C 180.600 0.20 1 734 66 66 GLU CA C 59.727 0.20 1 735 66 66 GLU CB C 29.206 0.20 1 736 66 66 GLU CG C 36.865 0.20 1 737 66 66 GLU N N 119.113 0.20 1 738 67 67 ARG H H 7.891 0.02 1 739 67 67 ARG HA H 3.983 0.02 1 740 67 67 ARG HB2 H 2.058 0.02 2 741 67 67 ARG HB3 H 2.358 0.02 2 742 67 67 ARG HG2 H 2.100 0.02 2 743 67 67 ARG HG3 H 1.719 0.02 2 744 67 67 ARG HD2 H 3.601 0.02 2 745 67 67 ARG HD3 H 3.422 0.02 2 746 67 67 ARG C C 178.478 0.20 1 747 67 67 ARG CA C 60.276 0.20 1 748 67 67 ARG CB C 31.206 0.20 1 749 67 67 ARG CG C 29.335 0.20 1 750 67 67 ARG CD C 44.059 0.20 1 751 67 67 ARG N N 118.864 0.20 1 752 68 68 ALA H H 7.914 0.02 1 753 68 68 ALA HA H 1.940 0.02 1 754 68 68 ALA HB H 1.424 0.02 1 755 68 68 ALA C C 176.592 0.20 1 756 68 68 ALA CA C 53.201 0.20 1 757 68 68 ALA CB C 20.075 0.20 1 758 68 68 ALA N N 121.171 0.20 1 759 69 69 CYS H H 7.175 0.02 1 760 69 69 CYS HA H 4.260 0.02 1 761 69 69 CYS HB2 H 2.807 0.02 2 762 69 69 CYS HB3 H 3.047 0.02 2 763 69 69 CYS C C 174.407 0.20 1 764 69 69 CYS CA C 59.692 0.20 1 765 69 69 CYS CB C 28.579 0.20 1 766 69 69 CYS N N 110.915 0.20 1 767 70 70 LYS H H 7.037 0.02 1 768 70 70 LYS HA H 3.890 0.02 1 769 70 70 LYS HB2 H 1.910 0.02 2 770 70 70 LYS HB3 H 1.820 0.02 2 771 70 70 LYS HG2 H 1.578 0.02 2 772 70 70 LYS HG3 H 1.555 0.02 2 773 70 70 LYS HD2 H 1.777 0.02 2 774 70 70 LYS HD3 H 1.739 0.02 2 775 70 70 LYS HE2 H 3.013 0.02 1 776 70 70 LYS HE3 H 3.013 0.02 1 777 70 70 LYS C C 176.497 0.20 1 778 70 70 LYS CA C 59.436 0.20 1 779 70 70 LYS CB C 32.420 0.20 1 780 70 70 LYS CG C 24.654 0.20 1 781 70 70 LYS CD C 28.778 0.20 1 782 70 70 LYS CE C 41.936 0.20 1 783 70 70 LYS N N 121.855 0.20 1 784 71 71 ASP H H 7.792 0.02 1 785 71 71 ASP HA H 5.144 0.02 1 786 71 71 ASP HB2 H 2.823 0.02 2 787 71 71 ASP HB3 H 2.496 0.02 2 788 71 71 ASP CA C 49.450 0.20 1 789 71 71 ASP CB C 40.782 0.20 1 790 71 71 ASP N N 116.739 0.20 1 791 72 72 PRO HA H 4.702 0.02 1 792 72 72 PRO HB2 H 2.158 0.02 2 793 72 72 PRO HB3 H 2.509 0.02 2 794 72 72 PRO HG2 H 2.091 0.02 1 795 72 72 PRO HG3 H 2.091 0.02 1 796 72 72 PRO HD2 H 4.103 0.02 2 797 72 72 PRO HD3 H 4.014 0.02 2 798 72 72 PRO C C 176.700 0.20 1 799 72 72 PRO CA C 63.335 0.20 1 800 72 72 PRO CB C 33.177 0.20 1 801 72 72 PRO CG C 26.365 0.20 1 802 72 72 PRO CD C 50.872 0.20 1 803 73 73 ASN H H 8.171 0.02 1 804 73 73 ASN HA H 6.045 0.02 1 805 73 73 ASN HB2 H 2.806 0.02 2 806 73 73 ASN HB3 H 2.434 0.02 2 807 73 73 ASN HD21 H 8.136 0.02 1 808 73 73 ASN HD22 H 6.897 0.02 1 809 73 73 ASN CA C 51.067 0.20 1 810 73 73 ASN CB C 41.900 0.20 1 811 73 73 ASN N N 116.682 0.20 1 812 73 73 ASN ND2 N 113.829 0.20 1 813 74 74 PRO HA H 4.478 0.02 1 814 74 74 PRO HB2 H 1.578 0.02 2 815 74 74 PRO HB3 H 2.123 0.02 2 816 74 74 PRO HG2 H 2.005 0.02 1 817 74 74 PRO HG3 H 2.005 0.02 1 818 74 74 PRO HD2 H 3.171 0.02 2 819 74 74 PRO HD3 H 3.592 0.02 2 820 74 74 PRO C C 174.432 0.20 1 821 74 74 PRO CA C 62.886 0.20 1 822 74 74 PRO CB C 32.543 0.20 1 823 74 74 PRO CG C 26.692 0.20 1 824 74 74 PRO CD C 49.151 0.20 1 825 75 75 ILE H H 8.084 0.02 1 826 75 75 ILE HA H 4.163 0.02 1 827 75 75 ILE HB H 1.807 0.02 1 828 75 75 ILE HG12 H 1.151 0.02 2 829 75 75 ILE HG13 H 1.468 0.02 2 830 75 75 ILE HG2 H 0.559 0.02 1 831 75 75 ILE HD1 H 0.715 0.02 1 832 75 75 ILE C C 175.482 0.20 1 833 75 75 ILE CA C 59.749 0.20 1 834 75 75 ILE CB C 35.897 0.20 1 835 75 75 ILE CG1 C 27.401 0.20 1 836 75 75 ILE CG2 C 17.333 0.20 1 837 75 75 ILE CD1 C 11.050 0.20 1 838 75 75 ILE N N 118.820 0.20 1 839 76 76 ILE H H 8.354 0.02 1 840 76 76 ILE HA H 3.778 0.02 1 841 76 76 ILE HB H 1.316 0.02 1 842 76 76 ILE HG12 H -0.484 0.02 2 843 76 76 ILE HG13 H 0.787 0.02 2 844 76 76 ILE HG2 H 0.456 0.02 1 845 76 76 ILE HD1 H 0.243 0.02 1 846 76 76 ILE C C 174.338 0.20 1 847 76 76 ILE CA C 60.787 0.20 1 848 76 76 ILE CB C 39.723 0.20 1 849 76 76 ILE CG1 C 25.685 0.20 1 850 76 76 ILE CG2 C 15.701 0.20 1 851 76 76 ILE CD1 C 13.974 0.20 1 852 76 76 ILE N N 128.491 0.20 1 853 77 77 ASP H H 8.953 0.02 1 854 77 77 ASP HA H 4.227 0.02 1 855 77 77 ASP HB2 H 3.016 0.02 2 856 77 77 ASP HB3 H 2.245 0.02 2 857 77 77 ASP C C 175.929 0.20 1 858 77 77 ASP CA C 54.756 0.20 1 859 77 77 ASP CB C 40.138 0.20 1 860 77 77 ASP N N 125.923 0.20 1 861 78 78 GLY H H 7.980 0.02 1 862 78 78 GLY HA2 H 4.148 0.02 2 863 78 78 GLY HA3 H 3.450 0.02 2 864 78 78 GLY C C 173.322 0.20 1 865 78 78 GLY CA C 45.397 0.20 1 866 78 78 GLY N N 99.917 0.20 1 867 79 79 ARG H H 7.794 0.02 1 868 79 79 ARG HA H 4.609 0.02 1 869 79 79 ARG HB2 H 1.504 0.02 2 870 79 79 ARG HB3 H 1.676 0.02 2 871 79 79 ARG HG2 H 1.793 0.02 2 872 79 79 ARG HG3 H 1.438 0.02 2 873 79 79 ARG HD2 H 2.897 0.02 2 874 79 79 ARG HD3 H 2.738 0.02 2 875 79 79 ARG HE H 6.736 0.02 1 876 79 79 ARG C C 173.401 0.20 1 877 79 79 ARG CA C 54.583 0.20 1 878 79 79 ARG CB C 35.134 0.20 1 879 79 79 ARG CG C 28.668 0.20 1 880 79 79 ARG CD C 42.737 0.20 1 881 79 79 ARG N N 123.790 0.20 1 882 79 79 ARG NE N 85.471 0.20 1 883 80 80 LYS H H 8.711 0.02 1 884 80 80 LYS HA H 4.146 0.02 1 885 80 80 LYS HB2 H 1.608 0.02 2 886 80 80 LYS HB3 H 1.675 0.02 2 887 80 80 LYS HG2 H 1.323 0.02 2 888 80 80 LYS HG3 H 1.341 0.02 2 889 80 80 LYS HD2 H 1.633 0.02 1 890 80 80 LYS HD3 H 1.633 0.02 1 891 80 80 LYS HE2 H 2.885 0.02 1 892 80 80 LYS HE3 H 2.885 0.02 1 893 80 80 LYS C C 174.190 0.20 1 894 80 80 LYS CA C 57.706 0.20 1 895 80 80 LYS CB C 32.097 0.20 1 896 80 80 LYS CG C 24.604 0.20 1 897 80 80 LYS CD C 29.360 0.20 1 898 80 80 LYS CE C 41.462 0.20 1 899 80 80 LYS N N 126.963 0.20 1 900 81 81 ALA H H 8.986 0.02 1 901 81 81 ALA HA H 4.755 0.02 1 902 81 81 ALA HB H 1.314 0.02 1 903 81 81 ALA C C 175.104 0.20 1 904 81 81 ALA CA C 51.059 0.20 1 905 81 81 ALA CB C 21.303 0.20 1 906 81 81 ALA N N 134.549 0.20 1 907 82 82 ASN H H 8.213 0.02 1 908 82 82 ASN HA H 5.434 0.02 1 909 82 82 ASN HB2 H 2.799 0.02 2 910 82 82 ASN HB3 H 2.804 0.02 2 911 82 82 ASN HD21 H 8.188 0.02 1 912 82 82 ASN HD22 H 7.141 0.02 1 913 82 82 ASN C C 173.453 0.20 1 914 82 82 ASN CA C 52.715 0.20 1 915 82 82 ASN CB C 40.884 0.20 1 916 82 82 ASN N N 116.251 0.20 1 917 82 82 ASN ND2 N 114.222 0.20 1 918 83 83 VAL H H 8.990 0.02 1 919 83 83 VAL HA H 5.200 0.02 1 920 83 83 VAL HB H 2.016 0.02 1 921 83 83 VAL HG1 H 1.057 0.02 1 922 83 83 VAL HG2 H 1.021 0.02 1 923 83 83 VAL C C 175.842 0.20 1 924 83 83 VAL CA C 60.800 0.20 1 925 83 83 VAL CB C 35.345 0.20 1 926 83 83 VAL CG1 C 22.738 0.20 1 927 83 83 VAL CG2 C 23.011 0.20 1 928 83 83 VAL N N 122.269 0.20 1 929 84 84 ASN H H 8.692 0.02 1 930 84 84 ASN HA H 4.941 0.02 1 931 84 84 ASN HB2 H 2.788 0.02 2 932 84 84 ASN HB3 H 3.006 0.02 2 933 84 84 ASN HD21 H 7.079 0.02 1 934 84 84 ASN HD22 H 6.597 0.02 1 935 84 84 ASN C C 173.846 0.20 1 936 84 84 ASN CA C 53.023 0.20 1 937 84 84 ASN CB C 42.256 0.20 1 938 84 84 ASN N N 119.022 0.20 1 939 84 84 ASN ND2 N 112.226 0.20 1 940 85 85 LEU H H 9.353 0.02 1 941 85 85 LEU HA H 4.479 0.02 1 942 85 85 LEU HB2 H 1.886 0.02 2 943 85 85 LEU HB3 H 1.815 0.02 2 944 85 85 LEU HG H 2.089 0.02 1 945 85 85 LEU HD1 H 1.346 0.02 1 946 85 85 LEU HD2 H 0.892 0.02 1 947 85 85 LEU C C 179.558 0.20 1 948 85 85 LEU CA C 56.926 0.20 1 949 85 85 LEU CB C 41.727 0.20 1 950 85 85 LEU CG C 27.199 0.20 1 951 85 85 LEU CD1 C 26.450 0.20 1 952 85 85 LEU CD2 C 23.116 0.20 1 953 85 85 LEU N N 123.865 0.20 1 954 86 86 ALA H H 9.636 0.02 1 955 86 86 ALA HA H 4.131 0.02 1 956 86 86 ALA HB H 1.650 0.02 1 957 86 86 ALA C C 180.316 0.20 1 958 86 86 ALA CA C 55.486 0.20 1 959 86 86 ALA CB C 17.749 0.20 1 960 86 86 ALA N N 127.979 0.20 1 961 87 87 TYR H H 9.059 0.02 1 962 87 87 TYR HA H 4.439 0.02 1 963 87 87 TYR HB2 H 3.227 0.02 2 964 87 87 TYR HB3 H 2.939 0.02 2 965 87 87 TYR HD1 H 7.095 0.02 3 966 87 87 TYR HD2 H 7.095 0.02 3 967 87 87 TYR HE1 H 6.727 0.02 3 968 87 87 TYR HE2 H 6.727 0.02 3 969 87 87 TYR C C 175.712 0.20 1 970 87 87 TYR CA C 59.590 0.20 1 971 87 87 TYR CB C 36.961 0.20 1 972 87 87 TYR CD1 C 133.272 0.20 3 973 87 87 TYR CD2 C 133.272 0.20 3 974 87 87 TYR CE1 C 118.133 0.20 3 975 87 87 TYR CE2 C 118.133 0.20 3 976 87 87 TYR N N 115.674 0.20 1 977 88 88 LEU H H 6.806 0.02 1 978 88 88 LEU HA H 3.680 0.02 1 979 88 88 LEU HB2 H 1.380 0.02 2 980 88 88 LEU HB3 H 1.502 0.02 2 981 88 88 LEU HG H 0.782 0.02 1 982 88 88 LEU HD1 H 0.959 0.02 1 983 88 88 LEU HD2 H 0.643 0.02 1 984 88 88 LEU C C 177.716 0.20 1 985 88 88 LEU CA C 56.182 0.20 1 986 88 88 LEU CB C 42.138 0.20 1 987 88 88 LEU CG C 26.797 0.20 1 988 88 88 LEU CD1 C 26.014 0.20 1 989 88 88 LEU CD2 C 22.810 0.20 1 990 88 88 LEU N N 120.573 0.20 1 991 89 89 GLY H H 7.024 0.02 1 992 89 89 GLY HA2 H 3.332 0.02 2 993 89 89 GLY HA3 H 4.160 0.02 2 994 89 89 GLY C C 172.826 0.20 1 995 89 89 GLY CA C 44.388 0.20 1 996 89 89 GLY N N 103.971 0.20 1 997 90 90 ALA H H 7.060 0.02 1 998 90 90 ALA HA H 4.018 0.02 1 999 90 90 ALA HB H 1.288 0.02 1 1000 90 90 ALA C C 176.731 0.20 1 1001 90 90 ALA CA C 51.935 0.20 1 1002 90 90 ALA CB C 19.357 0.20 1 1003 90 90 ALA N N 122.347 0.20 1 1004 91 91 LYS H H 8.335 0.02 1 1005 91 91 LYS HA H 4.551 0.02 1 1006 91 91 LYS HB2 H 1.696 0.02 2 1007 91 91 LYS HB3 H 1.814 0.02 2 1008 91 91 LYS HG2 H 1.490 0.02 2 1009 91 91 LYS HG3 H 1.425 0.02 2 1010 91 91 LYS HD2 H 1.699 0.02 1 1011 91 91 LYS HD3 H 1.699 0.02 1 1012 91 91 LYS HE2 H 3.001 0.02 1 1013 91 91 LYS HE3 H 3.001 0.02 1 1014 91 91 LYS CA C 54.088 0.20 1 1015 91 91 LYS CB C 32.409 0.20 1 1016 91 91 LYS CG C 24.729 0.20 1 1017 91 91 LYS CD C 29.055 0.20 1 1018 91 91 LYS CE C 41.998 0.20 1 1019 91 91 LYS N N 122.411 0.20 1 1020 92 92 PRO HA H 4.414 0.02 1 1021 92 92 PRO HB2 H 1.878 0.02 2 1022 92 92 PRO HB3 H 2.302 0.02 2 1023 92 92 PRO HG2 H 2.030 0.02 2 1024 92 92 PRO HG3 H 2.010 0.02 2 1025 92 92 PRO HD2 H 3.629 0.02 2 1026 92 92 PRO HD3 H 3.807 0.02 2 1027 92 92 PRO C C 176.703 0.20 1 1028 92 92 PRO CA C 63.122 0.20 1 1029 92 92 PRO CB C 32.179 0.20 1 1030 92 92 PRO CG C 27.566 0.20 1 1031 92 92 PRO CD C 50.698 0.20 1 1032 93 93 ARG H H 8.542 0.02 1 1033 93 93 ARG HA H 4.409 0.02 1 1034 93 93 ARG HB2 H 1.882 0.02 2 1035 93 93 ARG HB3 H 1.785 0.02 2 1036 93 93 ARG HG2 H 1.660 0.02 1 1037 93 93 ARG HG3 H 1.660 0.02 1 1038 93 93 ARG HD2 H 3.206 0.02 1 1039 93 93 ARG HD3 H 3.206 0.02 1 1040 93 93 ARG C C 176.430 0.20 1 1041 93 93 ARG CA C 55.972 0.20 1 1042 93 93 ARG CB C 30.798 0.20 1 1043 93 93 ARG CG C 27.119 0.20 1 1044 93 93 ARG CD C 43.258 0.20 1 1045 93 93 ARG N N 122.000 0.20 1 1046 94 94 THR H H 8.241 0.02 1 1047 94 94 THR HA H 4.354 0.02 1 1048 94 94 THR HB H 4.209 0.02 1 1049 94 94 THR HG2 H 1.193 0.02 1 1050 94 94 THR C C 173.901 0.20 1 1051 94 94 THR CA C 61.584 0.20 1 1052 94 94 THR CB C 69.830 0.20 1 1053 94 94 THR CG2 C 21.556 0.20 1 1054 94 94 THR N N 115.121 0.20 1 1055 95 95 ASN H H 8.533 0.02 1 1056 95 95 ASN HA H 4.761 0.02 1 1057 95 95 ASN HB2 H 2.842 0.02 2 1058 95 95 ASN HB3 H 2.768 0.02 2 1059 95 95 ASN HD21 H 7.605 0.02 1 1060 95 95 ASN HD22 H 6.911 0.02 1 1061 95 95 ASN C C 174.635 0.20 1 1062 95 95 ASN CA C 53.246 0.20 1 1063 95 95 ASN CB C 38.790 0.20 1 1064 95 95 ASN N N 121.232 0.20 1 1065 95 95 ASN ND2 N 112.954 0.20 1 1066 96 96 VAL H H 8.086 0.02 1 1067 96 96 VAL HA H 4.131 0.02 1 1068 96 96 VAL HB H 2.100 0.02 1 1069 96 96 VAL HG1 H 0.935 0.02 1 1070 96 96 VAL HG2 H 0.922 0.02 1 1071 96 96 VAL C C 175.082 0.20 1 1072 96 96 VAL CA C 62.395 0.20 1 1073 96 96 VAL CB C 32.803 0.20 1 1074 96 96 VAL CG1 C 21.274 0.20 1 1075 96 96 VAL CG2 C 20.465 0.20 1 1076 96 96 VAL N N 120.394 0.20 1 1077 97 97 GLN H H 8.011 0.02 1 1078 97 97 GLN HA H 4.168 0.02 1 1079 97 97 GLN HB2 H 1.939 0.02 2 1080 97 97 GLN HB3 H 2.107 0.02 2 1081 97 97 GLN HG2 H 2.301 0.02 1 1082 97 97 GLN HG3 H 2.301 0.02 1 1083 97 97 GLN HE21 H 7.523 0.02 1 1084 97 97 GLN HE22 H 6.818 0.02 1 1085 97 97 GLN CA C 57.447 0.20 1 1086 97 97 GLN CB C 30.600 0.20 1 1087 97 97 GLN CG C 34.315 0.20 1 1088 97 97 GLN N N 128.909 0.20 1 1089 97 97 GLN NE2 N 112.391 0.20 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4ch1/ebi/SUP12_ggtgtgc_for_deposition.str.csh' loop_ _Experiment_label 15N-NOESY 13C-NOESY 'double-filtered 1H' 1H-NOESY 1H-TOCSY 1H stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GGTGTGC _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 DG H1' H 6.165 0.02 1 2 1 1 DG H2' H 2.516 0.02 1 3 1 1 DG H2'' H 2.391 0.02 1 4 1 1 DG H3' H 4.858 0.02 1 5 1 1 DG H4' H 4.288 0.02 1 6 1 1 DG H5' H 3.833 0.02 2 7 1 1 DG H5'' H 3.801 0.02 2 8 1 1 DG H8 H 8.009 0.02 1 9 2 2 DG H1' H 6.190 0.02 1 10 2 2 DG H2' H 2.778 0.02 1 11 2 2 DG H2'' H 2.505 0.02 1 12 2 2 DG H3' H 4.971 0.02 1 13 2 2 DG H4' H 4.120 0.02 1 14 2 2 DG H5' H 3.754 0.02 2 15 2 2 DG H5'' H 4.032 0.02 2 16 2 2 DG H8 H 8.076 0.02 1 17 3 3 DT H1' H 6.075 0.02 1 18 3 3 DT H2' H 2.017 0.02 1 19 3 3 DT H2'' H 2.713 0.02 1 20 3 3 DT H3' H 4.787 0.02 1 21 3 3 DT H4' H 4.215 0.02 1 22 3 3 DT H5' H 3.919 0.02 1 23 3 3 DT H5'' H 3.919 0.02 1 24 3 3 DT H6 H 7.329 0.02 1 25 3 3 DT H71 H 1.900 0.02 1 26 3 3 DT H72 H 1.900 0.02 1 27 3 3 DT H73 H 1.900 0.02 1 28 4 4 DG H1' H 6.272 0.02 1 29 4 4 DG H2' H 2.031 0.02 1 30 4 4 DG H2'' H 2.268 0.02 1 31 4 4 DG H3' H 5.364 0.02 1 32 4 4 DG H4' H 4.161 0.02 1 33 4 4 DG H8 H 7.840 0.02 1 34 5 5 DT H1' H 6.571 0.02 1 35 5 5 DT H2' H 2.120 0.02 1 36 5 5 DT H2'' H 2.442 0.02 1 37 5 5 DT H3 H 11.179 0.02 1 38 5 5 DT H3' H 5.123 0.02 1 39 5 5 DT H4' H 4.581 0.02 1 40 5 5 DT H5' H 4.100 0.02 2 41 5 5 DT H5'' H 3.015 0.02 2 42 5 5 DT H6 H 7.127 0.02 1 43 5 5 DT H71 H 1.150 0.02 1 44 5 5 DT H72 H 1.150 0.02 1 45 5 5 DT H73 H 1.150 0.02 1 46 6 6 DG H1 H 11.178 0.02 1 47 6 6 DG H1' H 6.369 0.02 1 48 6 6 DG H2' H 2.579 0.02 1 49 6 6 DG H2'' H 2.657 0.02 1 50 6 6 DG H3' H 5.028 0.02 1 51 6 6 DG H4' H 4.557 0.02 1 52 6 6 DG H5' H 4.423 0.02 2 53 6 6 DG H5'' H 4.235 0.02 2 54 6 6 DG H8 H 7.799 0.02 1 55 7 7 DC H1' H 6.360 0.02 1 56 7 7 DC H2' H 2.320 0.02 1 57 7 7 DC H2'' H 2.432 0.02 1 58 7 7 DC H3' H 4.608 0.02 1 59 7 7 DC H4' H 4.230 0.02 1 60 7 7 DC H5 H 6.048 0.02 1 61 7 7 DC H5' H 4.150 0.02 1 62 7 7 DC H5'' H 4.150 0.02 1 63 7 7 DC H6 H 7.906 0.02 1 stop_ save_