data_6906 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the Bicoid Homedomain ; _BMRB_accession_number 6906 _BMRB_flat_file_name bmr6906.str _Entry_type new _Submission_date 2005-11-21 _Accession_date 2005-11-21 _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 Baird-Titus Jamie M. . 2 Clark-Baldwin Kimber . . 3 Dave Vrushank . . 4 Caperelli Carol A. . 5 Ma Jun . . 6 Rance Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 402 "13C chemical shifts" 310 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2006-04-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the native K50 Bicoid homeodomain bound to the consensus TAATCC DNA-binding site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16406070 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baird-Titus Jamie M. . 2 Clark-Baldwin Kimber . . 3 Dave Vrushank . . 4 Caperelli Carol A. . 5 Ma Jun . . 6 Rance Mark . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 356 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1137 _Page_last 1151 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bicoid Homeodomain Bound to DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bicoid Homeodomain' $Bicoid_Homeodomain 'DNA Sense Strand' $DNA_Sense_Strand 'DNA Anti-sense strand' $DNA_Anti-sense_strand stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'The Bicoid Homeodomain (68 amino acids) Bound to a Consensus DNA Binding Site (Duplex 13-mer)' save_ ######################## # Monomeric polymers # ######################## save_Bicoid_Homeodomain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GPRRTRTTFTSSQIAELEQH FLQGRYLTAPRLADLSAKLA LGTAQVKIWFKNRRRRHKIQ SDQHKDQS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 PRO 3 2 ARG 4 3 ARG 5 4 THR 6 5 ARG 7 6 THR 8 7 THR 9 8 PHE 10 9 THR 11 10 SER 12 11 SER 13 12 GLN 14 13 ILE 15 14 ALA 16 15 GLU 17 16 LEU 18 17 GLU 19 18 GLN 20 19 HIS 21 20 PHE 22 21 LEU 23 22 GLN 24 23 GLY 25 24 ARG 26 25 TYR 27 26 LEU 28 27 THR 29 28 ALA 30 29 PRO 31 30 ARG 32 31 LEU 33 32 ALA 34 33 ASP 35 34 LEU 36 35 SER 37 36 ALA 38 37 LYS 39 38 LEU 40 39 ALA 41 40 LEU 42 41 GLY 43 42 THR 44 43 ALA 45 44 GLN 46 45 VAL 47 46 LYS 48 47 ILE 49 48 TRP 50 49 PHE 51 50 LYS 52 51 ASN 53 52 ARG 54 53 ARG 55 54 ARG 56 55 ARG 57 56 HIS 58 57 LYS 59 58 ILE 60 59 GLN 61 60 SER 62 61 ASP 63 62 GLN 64 63 HIS 65 64 LYS 66 65 ASP 67 66 GLN 68 67 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1ZQ3 "Nmr Solution Structure Of The Bicoid Homeodomain Bound To The Consensus Dna Binding Site Taatcc" 100.00 68 100.00 100.00 8.88e-41 EMBL CAA30720 "bcd [Drosophila melanogaster]" 98.53 494 100.00 100.00 2.03e-37 EMBL CAA32627 "unnamed protein product [Drosophila melanogaster]" 98.53 489 100.00 100.00 1.78e-37 EMBL CAA39267 "unnamed protein product [Drosophila pseudoobscura]" 98.53 538 100.00 100.00 2.57e-37 EMBL CAB37631 "unnamed protein product [Drosophila melanogaster]" 98.53 494 100.00 100.00 1.89e-37 GB AAA28391 "segmentation protein, partial [Drosophila melanogaster]" 88.24 71 100.00 100.00 3.41e-34 GB AAD19798 "DNA-binding-protein,transcription-factor [Drosophila melanogaster]" 98.53 494 100.00 100.00 1.95e-37 GB AAF54085 "bicoid, isoform G [Drosophila melanogaster]" 98.53 494 100.00 100.00 1.95e-37 GB AAL13887 "LD36304p [Drosophila melanogaster]" 98.53 489 100.00 100.00 1.86e-37 GB AAL73985 "bicoid protein [Drosophila simulans]" 98.53 489 100.00 100.00 1.84e-37 REF NP_731111 "bicoid, isoform D [Drosophila melanogaster]" 98.53 489 100.00 100.00 1.86e-37 REF NP_731113 "bicoid, isoform E [Drosophila melanogaster]" 98.53 418 100.00 100.00 6.65e-38 REF NP_788587 "bicoid, isoform G [Drosophila melanogaster]" 98.53 494 100.00 100.00 1.95e-37 REF NP_788588 "bicoid, isoform F [Drosophila melanogaster]" 98.53 413 100.00 100.00 6.19e-38 REF XP_001359217 "bicoid, isoform A [Drosophila pseudoobscura pseudoobscura]" 98.53 536 100.00 100.00 2.52e-37 SP P09081 "RecName: Full=Homeotic protein bicoid; AltName: Full=PRD-4 [Drosophila melanogaster]" 98.53 494 100.00 100.00 1.95e-37 stop_ save_ save_DNA_Sense_Strand _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'DNA Sense Strand' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence GCTCTAATCCCCG loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DT 4 DC 5 DT 6 DA 7 DA 8 DT 9 DC 10 DC 11 DC 12 DC 13 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_Anti-sense_strand _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'DNA Anti-Sense Strand' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence CGAGATTAGGGGC loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DA 4 DG 5 DA 6 DT 7 DT 8 DA 9 DG 10 DG 11 DG 12 DG 13 DC 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 _Details $Bicoid_Homeodomain 'Fruit Fly' 7227 Eukaryota Metazoa . . . $DNA_Sense_Strand . . . . . . 'no natural source' $DNA_Anti-sense_strand . . . . . . 'no natural source' 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 _Details $Bicoid_Homeodomain 'recombinant technology' 'E. Coli' . . . . . $DNA_Sense_Strand 'obtained from a vendor' . . . . . www.idtdna.com $DNA_Anti-sense_strand 'obtained from a vendor' . . . . . www.idtdna.com stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Bicoid_Homeodomain 0.8 mM 0.6 1 '[U-95% 13C; U-90% 15N]' $DNA_Sense_Strand 0.8 mM 0.6 1 unlabeled $DNA_Anti-sense_strand 0.8 mM 0.6 1 unlabeled 'Phosphate buffer' 10 mM . . . DTT 1 mM . . . PMSF 1 mM . . . 'Roche Complete Protease Inhibitor Cocktail' . mM . . . Leupeptin 0.3 mM . . . 'Roche PefaBloc' 0.2 mM . . . EDTA 1 mM . . . 'sodium azide' 0.1 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D-HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCA _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HBHA(CBCACO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample_1 save_ save_H(CCO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_15N-separated_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-separated NOESY' _Sample_label $sample_1 save_ save_13C-separated_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-separated NOESY' _Sample_label $sample_1 save_ save_2D-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-15N HSQC' _Sample_label $sample_1 save_ save_15N_HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HMQC' _Sample_label $sample_1 save_ save_HMQC-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-TOCSY _Sample_label $sample_1 save_ save_3D-HNCA _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACO _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBHA(CBCACO)NH _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_H(CCO)NH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details '(50, 80, 125 millisecond mixing times).' save_ save_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details '(150 millisecond mixing time).' save_ save_2D-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_HMQC _Saveframe_category NMR_applied_experiment _Experiment_name '15N HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HMQC-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 10% D2O 90% H2O ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 295 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Bicoid Homeodomain' _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 0 1 GLY HA2 H 4.042 0.02 9 2 0 1 GLY CA C 43.45 0.2 9 3 1 2 PRO HA H 4.5 0.02 9 4 1 2 PRO HB2 H 2.355 0.02 9 5 1 2 PRO HB3 H 1.985 0.02 9 6 1 2 PRO HG3 H 2.064 0.02 9 7 1 2 PRO HD2 H 3.671 0.02 9 8 1 2 PRO HD3 H 3.59 0.02 9 9 1 2 PRO C C 176.7 0.2 9 10 1 2 PRO CA C 63.09 0.2 9 11 1 2 PRO CB C 32.4 0.2 9 12 1 2 PRO CG C 27.12 0.2 9 13 1 2 PRO CD C 49.72 0.2 9 14 2 3 ARG H H 8.663 0.02 9 15 2 3 ARG HA H 4.452 0.02 9 16 2 3 ARG HB2 H 2.34 0.02 9 17 2 3 ARG HB3 H 1.88 0.02 9 18 2 3 ARG HG2 H 1.776 0.02 9 19 2 3 ARG HD2 H 3.298 0.02 9 20 2 3 ARG C C 176.5 0.2 9 21 2 3 ARG CA C 56.2 0.2 9 22 2 3 ARG CB C 31.4 0.2 9 23 2 3 ARG CG C 27.2 0.2 9 24 2 3 ARG CD C 43.7 0.2 9 25 2 3 ARG N N 122.1 0.2 9 26 3 4 ARG H H 8.895 0.02 9 27 3 4 ARG HA H 4.492 0.02 9 28 3 4 ARG HB2 H 1.96 0.02 9 29 3 4 ARG HB3 H 1.73 0.02 9 30 3 4 ARG HG2 H 1.755 0.02 9 31 3 4 ARG HD2 H 3.305 0.02 9 32 3 4 ARG HD3 H 3.172 0.02 9 33 3 4 ARG C C 175.839 0.2 9 34 3 4 ARG CA C 56 0.2 9 35 3 4 ARG CB C 32.2 0.2 9 36 3 4 ARG CG C 26.85 0.2 9 37 3 4 ARG CD C 44.8 0.2 9 38 3 4 ARG N N 124.278 0.2 9 39 4 5 THR H H 8.387 0.02 9 40 4 5 THR HA H 4.475 0.02 9 41 4 5 THR HB H 4.12 0.02 9 42 4 5 THR HG2 H 1.19 0.02 9 43 4 5 THR C C 173.3 0.2 9 44 4 5 THR CA C 61.3 0.2 9 45 4 5 THR CB C 70.5 0.2 9 46 4 5 THR CG2 C 21.3 0.2 9 47 4 5 THR N N 116.4 0.2 9 48 5 6 ARG H H 8.725 0.02 9 49 5 6 ARG HA H 4.585 0.02 9 50 5 6 ARG HB2 H 1.57 0.02 9 51 5 6 ARG HG2 H 1.365 0.02 9 52 5 6 ARG HD2 H 2.995 0.02 9 53 5 6 ARG HD3 H 2.91 0.02 9 54 5 6 ARG C C 174.5 0.2 9 55 5 6 ARG CA C 55.75 0.2 9 56 5 6 ARG CB C 33.8 0.2 9 57 5 6 ARG CG C 28 0.2 9 58 5 6 ARG CD C 43.86 0.2 9 59 5 6 ARG N N 122.5 0.2 9 60 6 7 THR H H 7.82 0.02 9 61 6 7 THR HA H 3.99 0.02 9 62 6 7 THR HB H 3.543 0.02 9 63 6 7 THR HG2 H 0.57 0.02 9 64 6 7 THR C C 172.73 0.2 9 65 6 7 THR CA C 64.1 0.2 9 66 6 7 THR CB C 69.15 0.2 9 67 6 7 THR CG2 C 20.6 0.2 9 68 6 7 THR N N 125.603 0.2 9 69 7 8 THR H H 8.424 0.02 9 70 7 8 THR HA H 4.355 0.02 9 71 7 8 THR HB H 4.005 0.02 9 72 7 8 THR HG2 H 1.189 0.02 9 73 7 8 THR C C 174.6 0.2 9 74 7 8 THR CA C 61.07 0.2 9 75 7 8 THR CB C 69.2 0.2 9 76 7 8 THR CG2 C 21.76 0.2 9 77 7 8 THR N N 121.5 0.2 9 78 8 9 PHE H H 8.745 0.02 9 79 8 9 PHE HA H 4.798 0.02 9 80 8 9 PHE HB2 H 3.185 0.02 9 81 8 9 PHE HB3 H 2.84 0.02 9 82 8 9 PHE HD1 H 7.394 0.02 9 83 8 9 PHE HD2 H 7.394 0.02 9 84 8 9 PHE HE1 H 7.51 0.02 9 85 8 9 PHE HE2 H 7.51 0.02 9 86 8 9 PHE HZ H 7.63 0.02 9 87 8 9 PHE C C 176.621 0.2 9 88 8 9 PHE CA C 58.23 0.2 9 89 8 9 PHE CB C 40.43 0.2 9 90 8 9 PHE CD1 C 131.3 0.2 9 91 8 9 PHE CD2 C 131.3 0.2 9 92 8 9 PHE CE1 C 131.3 0.2 9 93 8 9 PHE CE2 C 131.3 0.2 9 94 8 9 PHE CZ C 129.2 0.2 9 95 8 9 PHE N N 108.529 0.2 9 96 9 10 THR H H 8.993 0.02 9 97 9 10 THR HA H 4.575 0.02 9 98 9 10 THR HB H 4.81 0.02 9 99 9 10 THR HG2 H 1.355 0.02 9 100 9 10 THR C C 175.776 0.2 9 101 9 10 THR CA C 60.48 0.2 9 102 9 10 THR CB C 70.85 0.2 9 103 9 10 THR CG2 C 21.78 0.2 9 104 9 10 THR N N 113.49 0.2 9 105 10 11 SER H H 9.217 0.02 9 106 10 11 SER HA H 4.192 0.02 9 107 10 11 SER HB2 H 4 0.02 9 108 10 11 SER C C 177.9 0.2 9 109 10 11 SER CA C 62 0.2 9 110 10 11 SER CB C 62 0.2 9 111 10 11 SER N N 116.5 0.2 9 112 11 12 SER H H 8.32 0.02 9 113 11 12 SER HA H 4.316 0.02 9 114 11 12 SER HB2 H 3.899 0.02 9 115 11 12 SER C C 177.083 0.2 9 116 11 12 SER CA C 61.4 0.2 9 117 11 12 SER CB C 62.4 0.2 9 118 11 12 SER N N 117.28 0.2 9 119 12 13 GLN H H 7.774 0.02 9 120 12 13 GLN HA H 3.95 0.02 9 121 12 13 GLN HB2 H 1.628 0.02 9 122 12 13 GLN HB3 H 2.735 0.02 9 123 12 13 GLN HG2 H 2.716 0.02 9 124 12 13 GLN HG3 H 2.39 0.02 9 125 12 13 GLN HE21 H 6.745 0.02 9 126 12 13 GLN HE22 H 7.63 0.02 9 127 12 13 GLN C C 177.631 0.2 9 128 12 13 GLN CA C 59.26 0.2 9 129 12 13 GLN CB C 27.7 0.2 9 130 12 13 GLN CG C 35.09 0.2 9 131 12 13 GLN N N 122.72 0.2 9 132 12 13 GLN NE2 N 110.95 0.2 9 133 13 14 ILE H H 8.316 0.02 9 134 13 14 ILE HA H 3.244 0.02 9 135 13 14 ILE HB H 1.845 0.02 9 136 13 14 ILE HG12 H 1.21 0.02 9 137 13 14 ILE HG13 H 1.675 0.02 9 138 13 14 ILE HG2 H 1.026 0.02 9 139 13 14 ILE HD1 H 0.86 0.02 9 140 13 14 ILE C C 176.96 0.2 9 141 13 14 ILE CA C 64.5 0.2 9 142 13 14 ILE CB C 37.5 0.2 9 143 13 14 ILE CG1 C 28.8 0.2 9 144 13 14 ILE CG2 C 17.7 0.2 9 145 13 14 ILE CD1 C 12.7 0.2 9 146 13 14 ILE N N 117.93 0.2 9 147 14 15 ALA H H 7.864 0.02 9 148 14 15 ALA HA H 4.1 0.02 9 149 14 15 ALA HB H 1.496 0.02 9 150 14 15 ALA C C 181 0.2 9 151 14 15 ALA CA C 55.2 0.2 9 152 14 15 ALA CB C 17.9 0.2 9 153 14 15 ALA N N 119.7 0.2 9 154 15 16 GLU H H 7.588 0.02 9 155 15 16 GLU HA H 4.165 0.02 9 156 15 16 GLU HB2 H 2.112 0.02 9 157 15 16 GLU HB3 H 2.03 0.02 9 158 15 16 GLU HG2 H 2.29 0.02 9 159 15 16 GLU C C 179.3 0.2 9 160 15 16 GLU CA C 59.21 0.2 9 161 15 16 GLU CB C 30.1 0.2 9 162 15 16 GLU CG C 35.9 0.2 9 163 15 16 GLU N N 118.3 0.2 9 164 16 17 LEU H H 8.49 0.02 9 165 16 17 LEU HA H 3.515 0.02 9 166 16 17 LEU HB2 H 0.67 0.02 9 167 16 17 LEU HB3 H -1.02 0.02 9 168 16 17 LEU HG H 1.077 0.02 9 169 16 17 LEU HD1 H -0.83 0.02 9 170 16 17 LEU HD2 H 0.435 0.02 9 171 16 17 LEU C C 178.2 0.2 9 172 16 17 LEU CA C 59.4 0.2 9 173 16 17 LEU CB C 37.6 0.2 9 174 16 17 LEU CG C 26.2 0.2 9 175 16 17 LEU CD1 C 22.7 0.2 9 176 16 17 LEU CD2 C 23.1 0.2 9 177 16 17 LEU N N 124 0.2 9 178 17 18 GLU H H 8.594 0.02 9 179 17 18 GLU HA H 4.32 0.02 9 180 17 18 GLU HB2 H 2.19 0.02 9 181 17 18 GLU HB3 H 2.035 0.02 9 182 17 18 GLU HG2 H 2.49 0.02 9 183 17 18 GLU HG3 H 2.4 0.02 9 184 17 18 GLU C C 179.677 0.2 9 185 17 18 GLU CA C 59.4 0.2 9 186 17 18 GLU CB C 29.2 0.2 9 187 17 18 GLU CG C 34.9 0.2 9 188 17 18 GLU N N 118.19 0.2 9 189 18 19 GLN H H 7.732 0.02 9 190 18 19 GLN HA H 4.075 0.02 9 191 18 19 GLN HB2 H 2.118 0.02 9 192 18 19 GLN HB3 H 2.25 0.02 9 193 18 19 GLN HG2 H 2.41 0.02 9 194 18 19 GLN HE21 H 7.405 0.02 9 195 18 19 GLN HE22 H 6.8 0.02 9 196 18 19 GLN C C 179.657 0.2 9 197 18 19 GLN CA C 59 0.2 9 198 18 19 GLN CB C 28.2 0.2 9 199 18 19 GLN CG C 33.9 0.2 9 200 18 19 GLN N N 118.2 0.2 9 201 18 19 GLN NE2 N 112.1 0.2 9 202 19 20 HIS H H 8.287 0.02 9 203 19 20 HIS HA H 4.28 0.02 9 204 19 20 HIS HB2 H 3.382 0.02 9 205 19 20 HIS HB3 H 3.215 0.02 9 206 19 20 HIS HD2 H 7.138 0.02 9 207 19 20 HIS HE1 H 7.031 0.02 9 208 19 20 HIS C C 178.528 0.2 9 209 19 20 HIS CA C 61.13 0.2 9 210 19 20 HIS CB C 30.1 0.2 9 211 19 20 HIS CD2 C 121.8 0.2 9 212 19 20 HIS CE1 C 128.7 0.2 9 213 19 20 HIS N N 118.6 0.2 9 214 20 21 PHE H H 9.241 0.02 9 215 20 21 PHE HA H 4.396 0.02 9 216 20 21 PHE HB2 H 3.035 0.02 9 217 20 21 PHE HB3 H 3.322 0.02 9 218 20 21 PHE HD1 H 6.91 0.02 9 219 20 21 PHE HD2 H 6.91 0.02 9 220 20 21 PHE HE1 H 7.075 0.02 9 221 20 21 PHE HE2 H 7.075 0.02 9 222 20 21 PHE HZ H 6.69 0.02 9 223 20 21 PHE C C 177.6 0.2 9 224 20 21 PHE CA C 61.7 0.2 9 225 20 21 PHE CB C 39.2 0.2 9 226 20 21 PHE CD1 C 132.5 0.2 9 227 20 21 PHE CD2 C 132.5 0.2 9 228 20 21 PHE CE1 C 130.6 0.2 9 229 20 21 PHE CE2 C 130.6 0.2 9 230 20 21 PHE CZ C 128.2 0.2 9 231 20 21 PHE N N 125.3 0.2 9 232 21 22 LEU H H 7.911 0.02 9 233 21 22 LEU HA H 4.026 0.02 9 234 21 22 LEU HB2 H 1.944 0.02 9 235 21 22 LEU HB3 H 1.618 0.02 9 236 21 22 LEU HG H 2.01 0.02 9 237 21 22 LEU HD1 H 1 0.02 9 238 21 22 LEU HD2 H 0.968 0.02 9 239 21 22 LEU C C 179.08 0.2 9 240 21 22 LEU CA C 57 0.2 9 241 21 22 LEU CB C 41.9 0.2 9 242 21 22 LEU CG C 26.86 0.2 9 243 21 22 LEU CD1 C 25.2 0.2 9 244 21 22 LEU CD2 C 23 0.2 9 245 21 22 LEU N N 117.107 0.2 9 246 22 23 GLN H H 7.41 0.02 9 247 22 23 GLN HA H 4.232 0.02 9 248 22 23 GLN HB2 H 2.204 0.02 9 249 22 23 GLN HB3 H 2.306 0.02 9 250 22 23 GLN HG2 H 2.559 0.02 9 251 22 23 GLN HG3 H 2.409 0.02 9 252 22 23 GLN HE21 H 6.728 0.02 9 253 22 23 GLN HE22 H 7.325 0.02 9 254 22 23 GLN C C 176.9 0.2 9 255 22 23 GLN CA C 56.55 0.2 9 256 22 23 GLN CB C 28.8 0.2 9 257 22 23 GLN CG C 33.94 0.2 9 258 22 23 GLN N N 116.9 0.2 9 259 22 23 GLN NE2 N 111.9 0.2 9 260 23 24 GLY H H 7.525 0.02 9 261 23 24 GLY HA2 H 4.09 0.02 9 262 23 24 GLY HA3 H 3.864 0.02 9 263 23 24 GLY C C 173.273 0.2 9 264 23 24 GLY CA C 47.3 0.2 9 265 23 24 GLY N N 109.611 0.2 9 266 24 25 ARG H H 8.485 0.02 9 267 24 25 ARG HA H 3.753 0.02 9 268 24 25 ARG HB2 H 1.345 0.02 9 269 24 25 ARG HB3 H 1.136 0.02 9 270 24 25 ARG HG2 H 1.15 0.02 9 271 24 25 ARG HG3 H 0.228 0.02 9 272 24 25 ARG HD2 H 2.655 0.02 9 273 24 25 ARG HD3 H 2.606 0.02 9 274 24 25 ARG C C 174.045 0.2 9 275 24 25 ARG CA C 57.9 0.2 9 276 24 25 ARG CB C 30.6 0.2 9 277 24 25 ARG CG C 27.2 0.2 9 278 24 25 ARG CD C 43.85 0.2 9 279 24 25 ARG N N 124.012 0.2 9 280 25 26 TYR H H 7.996 0.02 9 281 25 26 TYR HA H 4.663 0.02 9 282 25 26 TYR HB2 H 3.119 0.02 9 283 25 26 TYR HB3 H 2.712 0.02 9 284 25 26 TYR HD1 H 7.225 0.02 9 285 25 26 TYR HD2 H 7.225 0.02 9 286 25 26 TYR HE1 H 6.859 0.02 9 287 25 26 TYR HE2 H 6.859 0.02 9 288 25 26 TYR C C 175.7 0.2 9 289 25 26 TYR CA C 56.95 0.2 9 290 25 26 TYR CB C 40.37 0.2 9 291 25 26 TYR CD1 C 133.5 0.2 9 292 25 26 TYR CD2 C 133.5 0.2 9 293 25 26 TYR CE1 C 117.7 0.2 9 294 25 26 TYR CE2 C 117.7 0.2 9 295 25 26 TYR N N 114.9 0.2 9 296 26 27 LEU H H 9.005 0.02 9 297 26 27 LEU HA H 4.245 0.02 9 298 26 27 LEU HB2 H 1.686 0.02 9 299 26 27 LEU HB3 H 1.145 0.02 9 300 26 27 LEU HG H 0.695 0.02 9 301 26 27 LEU HD1 H 0.484 0.02 9 302 26 27 LEU HD2 H 0.097 0.02 9 303 26 27 LEU C C 177.03 0.2 9 304 26 27 LEU CA C 54.6 0.2 9 305 26 27 LEU CB C 44.1 0.2 9 306 26 27 LEU CG C 26.7 0.2 9 307 26 27 LEU CD1 C 26.9 0.2 9 308 26 27 LEU CD2 C 23.1 0.2 9 309 26 27 LEU N N 122.94 0.2 9 310 27 28 THR H H 6.996 0.02 9 311 27 28 THR HA H 4.55 0.02 9 312 27 28 THR HB H 4.525 0.02 9 313 27 28 THR HG2 H 1.33 0.02 9 314 27 28 THR C C 174.492 0.2 9 315 27 28 THR CA C 59.66 0.2 9 316 27 28 THR CB C 71 0.2 9 317 27 28 THR CG2 C 22.3 0.2 9 318 27 28 THR N N 111.583 0.2 9 319 28 29 ALA H H 9.263 0.02 9 320 28 29 ALA HA H 4.309 0.02 9 321 28 29 ALA HB H 1.574 0.02 9 322 28 29 ALA CA C 57.124 0.2 9 323 28 29 ALA CB C 15.5 0.2 9 324 28 29 ALA N N 123.8 0.2 9 325 29 30 PRO HA H 4.409 0.02 9 326 29 30 PRO HB2 H 1.823 0.02 9 327 29 30 PRO HB3 H 2.365 0.02 9 328 29 30 PRO HG2 H 2.095 0.02 9 329 29 30 PRO HG3 H 2.005 0.02 9 330 29 30 PRO HD2 H 3.868 0.02 9 331 29 30 PRO C C 179.314 0.2 9 332 29 30 PRO CA C 65.81 0.2 9 333 29 30 PRO CB C 31.2 0.2 9 334 29 30 PRO CG C 28.4 0.2 9 335 29 30 PRO CD C 50.3 0.2 9 336 30 31 ARG H H 7.059 0.02 9 337 30 31 ARG HA H 4.185 0.02 9 338 30 31 ARG HB2 H 1.79 0.02 9 339 30 31 ARG HG2 H 1.85 0.02 9 340 30 31 ARG HG3 H 1.55 0.02 9 341 30 31 ARG HD2 H 3.413 0.02 9 342 30 31 ARG HD3 H 3.2 0.02 9 343 30 31 ARG C C 178.424 0.2 9 344 30 31 ARG CA C 59.44 0.2 9 345 30 31 ARG CB C 31.3 0.2 9 346 30 31 ARG CG C 28.35 0.2 9 347 30 31 ARG CD C 44.14 0.2 9 348 30 31 ARG N N 118.075 0.2 9 349 31 32 LEU H H 8.553 0.02 9 350 31 32 LEU HA H 3.893 0.02 9 351 31 32 LEU HB2 H 2.11 0.02 9 352 31 32 LEU HB3 H 1.44 0.02 9 353 31 32 LEU HG H 1.5 0.02 9 354 31 32 LEU HD1 H 0.965 0.02 9 355 31 32 LEU HD2 H 1.023 0.02 9 356 31 32 LEU C C 178.5 0.2 9 357 31 32 LEU CA C 58.255 0.2 9 358 31 32 LEU CB C 41.8 0.2 9 359 31 32 LEU CG C 23.4 0.2 9 360 31 32 LEU CD1 C 26.3 0.2 9 361 31 32 LEU CD2 C 23.3 0.2 9 362 31 32 LEU N N 120.3 0.2 9 363 32 33 ALA H H 8.042 0.02 9 364 32 33 ALA HA H 3.98 0.02 9 365 32 33 ALA HB H 1.515 0.02 9 366 32 33 ALA C C 180.228 0.2 9 367 32 33 ALA CA C 55.37 0.2 9 368 32 33 ALA CB C 17.9 0.2 9 369 32 33 ALA N N 121.875 0.2 9 370 33 34 ASP H H 7.973 0.02 9 371 33 34 ASP HA H 4.42 0.02 9 372 33 34 ASP C C 178.3 0.2 9 373 33 34 ASP CA C 57.378 0.2 9 374 33 34 ASP CB C 41.52 0.2 9 375 33 34 ASP N N 119 0.2 9 376 34 35 LEU H H 8.401 0.02 9 377 34 35 LEU HA H 3.87 0.02 9 378 34 35 LEU HB2 H 1.613 0.02 9 379 34 35 LEU HB3 H 1.327 0.02 9 380 34 35 LEU HG H 1.39 0.02 9 381 34 35 LEU HD1 H 0.408 0.02 9 382 34 35 LEU HD2 H 0.34 0.02 9 383 34 35 LEU C C 178.491 0.2 9 384 34 35 LEU CA C 58.02 0.2 9 385 34 35 LEU CB C 42.45 0.2 9 386 34 35 LEU CG C 27.18 0.2 9 387 34 35 LEU CD1 C 23.7 0.2 9 388 34 35 LEU CD2 C 23.8 0.2 9 389 34 35 LEU N N 120.012 0.2 9 390 35 36 SER H H 8.11 0.02 9 391 35 36 SER HA H 4.031 0.02 9 392 35 36 SER HB2 H 3.919 0.02 9 393 35 36 SER C C 176.617 0.2 9 394 35 36 SER CA C 62.3 0.2 9 395 35 36 SER CB C 62.8 0.2 9 396 35 36 SER N N 112.7 0.2 9 397 36 37 ALA H H 7.593 0.02 9 398 36 37 ALA HA H 4.22 0.02 9 399 36 37 ALA HB H 1.57 0.02 9 400 36 37 ALA C C 180.9 0.2 9 401 36 37 ALA CA C 54.95 0.2 9 402 36 37 ALA CB C 18.31 0.2 9 403 36 37 ALA N N 121.6 0.2 9 404 37 38 LYS H H 8.276 0.02 9 405 37 38 LYS HA H 4.045 0.02 9 406 37 38 LYS HB2 H 1.973 0.02 9 407 37 38 LYS HB3 H 1.86 0.02 9 408 37 38 LYS HG2 H 1.534 0.02 9 409 37 38 LYS HG3 H 1.502 0.02 9 410 37 38 LYS HD2 H 1.635 0.02 9 411 37 38 LYS HZ H 3 0.02 9 412 37 38 LYS C C 178.5 0.2 9 413 37 38 LYS CA C 59.2 0.2 9 414 37 38 LYS CB C 32.9 0.2 9 415 37 38 LYS CG C 25.3 0.2 9 416 37 38 LYS CD C 29.1 0.2 9 417 37 38 LYS CE C 42 0.2 9 418 37 38 LYS N N 118.9 0.2 9 419 38 39 LEU H H 7.895 0.02 9 420 38 39 LEU HA H 4.315 0.02 9 421 38 39 LEU HB2 H 1.67 0.02 9 422 38 39 LEU HB3 H 1.5 0.02 9 423 38 39 LEU HG H 1.793 0.02 9 424 38 39 LEU HD1 H 0.698 0.02 9 425 38 39 LEU HD2 H 0.82 0.02 9 426 38 39 LEU C C 175.6 0.2 9 427 38 39 LEU CA C 54.6 0.2 9 428 38 39 LEU CB C 42.7 0.2 9 429 38 39 LEU CG C 27.15 0.2 9 430 38 39 LEU CD1 C 26.7 0.2 9 431 38 39 LEU CD2 C 23.2 0.2 9 432 38 39 LEU N N 115.5 0.2 9 433 39 40 ALA H H 7.829 0.02 9 434 39 40 ALA HA H 4.071 0.02 9 435 39 40 ALA HB H 1.455 0.02 9 436 39 40 ALA C C 176.1 0.2 9 437 39 40 ALA CA C 53 0.2 9 438 39 40 ALA CB C 16.2 0.2 9 439 39 40 ALA N N 121.4 0.2 9 440 40 41 LEU H H 7.928 0.02 9 441 40 41 LEU HA H 4.845 0.02 9 442 40 41 LEU HB2 H 1.585 0.02 9 443 40 41 LEU HB3 H 1.322 0.02 9 444 40 41 LEU HG H 0.785 0.02 9 445 40 41 LEU HD1 H 1.077 0.02 9 446 40 41 LEU HD2 H 1.655 0.02 9 447 40 41 LEU C C 176.8 0.2 9 448 40 41 LEU CA C 52.42 0.2 9 449 40 41 LEU CB C 48.7 0.2 9 450 40 41 LEU CG C 26.71 0.2 9 451 40 41 LEU CD1 C 23.5 0.2 9 452 40 41 LEU CD2 C 26 0.2 9 453 40 41 LEU N N 118.1 0.2 9 454 41 42 GLY H H 8.793 0.02 9 455 41 42 GLY HA2 H 4.25 0.02 9 456 41 42 GLY HA3 H 4 0.02 9 457 41 42 GLY C C 175.061 0.2 9 458 41 42 GLY CA C 45.12 0.2 9 459 41 42 GLY N N 108.12 0.2 9 460 42 43 THR H H 8.621 0.02 9 461 42 43 THR HA H 4.03 0.02 9 462 42 43 THR HB H 4.175 0.02 9 463 42 43 THR HG2 H 1.393 0.02 9 464 42 43 THR C C 177.614 0.2 9 465 42 43 THR CA C 65.4 0.2 9 466 42 43 THR CB C 68.3 0.2 9 467 42 43 THR CG2 C 22.2 0.2 9 468 42 43 THR N N 114.971 0.2 9 469 43 44 ALA H H 8.756 0.02 9 470 43 44 ALA HA H 4.134 0.02 9 471 43 44 ALA HB H 1.475 0.02 9 472 43 44 ALA C C 179.744 0.2 9 473 43 44 ALA CA C 55.55 0.2 9 474 43 44 ALA CB C 18 0.2 9 475 43 44 ALA N N 122.919 0.2 9 476 44 45 GLN H H 7.336 0.02 9 477 44 45 GLN HA H 4.253 0.02 9 478 44 45 GLN HB2 H 2.79 0.02 9 479 44 45 GLN HB3 H 2.12 0.02 9 480 44 45 GLN HG2 H 2.935 0.02 9 481 44 45 GLN HG3 H 2.7 0.02 9 482 44 45 GLN HE21 H 7.775 0.02 9 483 44 45 GLN HE22 H 6.97 0.02 9 484 44 45 GLN C C 179.3 0.2 9 485 44 45 GLN CA C 60.4 0.2 9 486 44 45 GLN CB C 29 0.2 9 487 44 45 GLN CG C 36.6 0.2 9 488 44 45 GLN N N 116.7 0.2 9 489 44 45 GLN NE2 N 115.3 0.2 9 490 45 46 VAL H H 7.585 0.02 9 491 45 46 VAL HA H 3.695 0.02 9 492 45 46 VAL HB H 2.069 0.02 9 493 45 46 VAL HG1 H 0.905 0.02 9 494 45 46 VAL HG2 H 0.915 0.02 9 495 45 46 VAL C C 177.3 0.2 9 496 45 46 VAL CA C 67.3 0.2 9 497 45 46 VAL CB C 32 0.2 9 498 45 46 VAL CG1 C 23 0.2 9 499 45 46 VAL CG2 C 23.7 0.2 9 500 45 46 VAL N N 119.5 0.2 9 501 46 47 LYS H H 8.695 0.02 9 502 46 47 LYS HA H 3.988 0.02 9 503 46 47 LYS HB2 H 2.027 0.02 9 504 46 47 LYS HB3 H 1.979 0.02 9 505 46 47 LYS HG2 H 1.701 0.02 9 506 46 47 LYS HG3 H 1.455 0.02 9 507 46 47 LYS HD2 H 1.742 0.02 9 508 46 47 LYS HZ H 2.99 0.02 9 509 46 47 LYS C C 180.356 0.2 9 510 46 47 LYS CA C 60.6 0.2 9 511 46 47 LYS CB C 33 0.2 9 512 46 47 LYS CG C 25.4 0.2 9 513 46 47 LYS CD C 29.8 0.2 9 514 46 47 LYS CE C 41.65 0.2 9 515 46 47 LYS N N 119.986 0.2 9 516 47 48 ILE H H 8.447 0.02 9 517 47 48 ILE HA H 3.858 0.02 9 518 47 48 ILE HB H 2.352 0.02 9 519 47 48 ILE HG12 H 1.695 0.02 9 520 47 48 ILE HG13 H 1.44 0.02 9 521 47 48 ILE HG2 H 1.085 0.02 9 522 47 48 ILE HD1 H 0.825 0.02 9 523 47 48 ILE C C 176.5 0.2 9 524 47 48 ILE CA C 63.23 0.2 9 525 47 48 ILE CB C 36.9 0.2 9 526 47 48 ILE CG1 C 29.9 0.2 9 527 47 48 ILE CG2 C 19.7 0.2 9 528 47 48 ILE CD1 C 11.7 0.2 9 529 47 48 ILE N N 120.6 0.2 9 530 48 49 TRP H H 8.354 0.02 9 531 48 49 TRP HA H 4.82 0.02 9 532 48 49 TRP HB2 H 3.33 0.02 9 533 48 49 TRP HB3 H 3.48 0.02 9 534 48 49 TRP HD1 H 7.02 0.02 9 535 48 49 TRP HE1 H 9.833 0.02 9 536 48 49 TRP HE3 H 5.735 0.02 9 537 48 49 TRP HZ2 H 7.16 0.02 9 538 48 49 TRP HZ3 H 5.322 0.02 9 539 48 49 TRP HH2 H 6.435 0.02 9 540 48 49 TRP C C 180.437 0.2 9 541 48 49 TRP CA C 62.7 0.2 9 542 48 49 TRP CB C 28.454 0.2 9 543 48 49 TRP CD1 C 121.3 0.2 9 544 48 49 TRP CE3 C 120.4 0.2 9 545 48 49 TRP CZ2 C 113.7 0.2 9 546 48 49 TRP CZ3 C 123.3 0.2 9 547 48 49 TRP CH2 C 123.1 0.2 9 548 48 49 TRP N N 123.7 0.2 9 549 48 49 TRP NE1 N 109.2 0.2 9 550 49 50 PHE H H 8.752 0.02 9 551 49 50 PHE HA H 3.831 0.02 9 552 49 50 PHE HB2 H 3.498 0.02 9 553 49 50 PHE HB3 H 3.15 0.02 9 554 49 50 PHE HD1 H 7.826 0.02 9 555 49 50 PHE HD2 H 7.826 0.02 9 556 49 50 PHE HE1 H 7.524 0.02 9 557 49 50 PHE HE2 H 7.524 0.02 9 558 49 50 PHE HZ H 7.135 0.02 9 559 49 50 PHE C C 177.2 0.2 9 560 49 50 PHE CA C 63.3 0.2 9 561 49 50 PHE CB C 39.46 0.2 9 562 49 50 PHE CD1 C 132 0.2 9 563 49 50 PHE CD2 C 132 0.2 9 564 49 50 PHE CE1 C 132 0.2 9 565 49 50 PHE CE2 C 132 0.2 9 566 49 50 PHE CZ C 129.1 0.2 9 567 49 50 PHE N N 119.2 0.2 9 568 50 51 LYS H H 7.877 0.02 9 569 50 51 LYS HA H 3.905 0.02 9 570 50 51 LYS HB2 H 2.185 0.02 9 571 50 51 LYS HB3 H 2.004 0.02 9 572 50 51 LYS HG2 H 1.4 0.02 9 573 50 51 LYS HG3 H 0.995 0.02 9 574 50 51 LYS HD2 H 1.72 0.02 9 575 50 51 LYS HD3 H 1.54 0.02 9 576 50 51 LYS HE2 H 2.988 0.02 9 577 50 51 LYS HE3 H 2.59 0.02 9 578 50 51 LYS C C 179.9 0.2 9 579 50 51 LYS CA C 60.75 0.2 9 580 50 51 LYS CB C 33.9 0.2 9 581 50 51 LYS CG C 23.5 0.2 9 582 50 51 LYS CD C 29.9 0.2 9 583 50 51 LYS CE C 41.9 0.2 9 584 50 51 LYS N N 121 0.2 9 585 51 52 ASN H H 8.925 0.02 9 586 51 52 ASN HA H 4.475 0.02 9 587 51 52 ASN HB2 H 2.857 0.02 9 588 51 52 ASN HB3 H 2.565 0.02 9 589 51 52 ASN HD21 H 9.022 0.02 9 590 51 52 ASN HD22 H 8.28 0.02 9 591 51 52 ASN C C 177.831 0.2 9 592 51 52 ASN CA C 55.9 0.2 9 593 51 52 ASN CB C 38.25 0.2 9 594 51 52 ASN N N 118.9 0.2 9 595 51 52 ASN ND2 N 123.2 0.2 9 596 52 53 ARG H H 8.772 0.02 9 597 52 53 ARG HA H 3.478 0.02 9 598 52 53 ARG HB2 H 0.705 0.02 9 599 52 53 ARG HB3 H -0.35 0.02 9 600 52 53 ARG HG2 H -0.566 0.02 9 601 52 53 ARG HG3 H -0.238 0.02 9 602 52 53 ARG HD2 H 2.34 0.02 9 603 52 53 ARG HD3 H 2.115 0.02 9 604 52 53 ARG C C 178.7 0.2 9 605 52 53 ARG CA C 56.9 0.2 9 606 52 53 ARG CB C 27.7 0.2 9 607 52 53 ARG CG C 23.8 0.2 9 608 52 53 ARG CD C 40.6 0.2 9 609 52 53 ARG N N 125.1 0.2 9 610 53 54 ARG H H 8.477 0.02 9 611 53 54 ARG HA H 4.126 0.02 9 612 53 54 ARG HB2 H 2.245 0.02 9 613 53 54 ARG HG2 H 1.925 0.02 9 614 53 54 ARG HD2 H 2.535 0.02 9 615 53 54 ARG HD3 H 1.379 0.02 9 616 53 54 ARG C C 178.7 0.2 9 617 53 54 ARG CA C 61.08 0.2 9 618 53 54 ARG CB C 31.34 0.2 9 619 53 54 ARG CD C 43.5 0.2 9 620 53 54 ARG N N 119.9 0.2 9 621 54 55 ARG H H 7.377 0.02 9 622 54 55 ARG HA H 4.614 0.02 9 623 54 55 ARG HB2 H 2.264 0.02 9 624 54 55 ARG HB3 H 1.85 0.02 9 625 54 55 ARG HG2 H 2.02 0.02 9 626 54 55 ARG HG3 H 1.64 0.02 9 627 54 55 ARG HD2 H 3.569 0.02 9 628 54 55 ARG HD3 H 3.116 0.02 9 629 54 55 ARG C C 177.583 0.2 9 630 54 55 ARG CA C 57.75 0.2 9 631 54 55 ARG CB C 28.7 0.2 9 632 54 55 ARG CG C 26.4 0.2 9 633 54 55 ARG CD C 44.2 0.2 9 634 54 55 ARG N N 120.8 0.2 9 635 55 56 ARG H H 7.927 0.02 9 636 55 56 ARG HA H 3.99 0.02 9 637 55 56 ARG HB2 H 1.832 0.02 9 638 55 56 ARG HB3 H 1.745 0.02 9 639 55 56 ARG HG2 H 1.75 0.02 9 640 55 56 ARG HG3 H 1.495 0.02 9 641 55 56 ARG HD2 H 3.118 0.02 9 642 55 56 ARG HD3 H 3.055 0.02 9 643 55 56 ARG C C 178.21 0.2 9 644 55 56 ARG CA C 59.315 0.2 9 645 55 56 ARG CB C 30.5 0.2 9 646 55 56 ARG CG C 27.3 0.2 9 647 55 56 ARG CD C 44.04 0.2 9 648 55 56 ARG N N 119.4 0.2 9 649 56 57 HIS H H 8.106 0.02 9 650 56 57 HIS HA H 4.407 0.02 9 651 56 57 HIS HB2 H 3.445 0.02 9 652 56 57 HIS HB3 H 3.155 0.02 9 653 56 57 HIS HD2 H 7.11 0.02 9 654 56 57 HIS HE1 H 7.838 0.02 9 655 56 57 HIS C C 177.199 0.2 9 656 56 57 HIS CA C 59.4 0.2 9 657 56 57 HIS CB C 31.07 0.2 9 658 56 57 HIS CD2 C 119 0.2 9 659 56 57 HIS CE1 C 138.7 0.2 9 660 56 57 HIS N N 118.15 0.2 9 661 57 58 LYS H H 8.335 0.02 9 662 57 58 LYS HA H 4.095 0.02 9 663 57 58 LYS HB2 H 2.218 0.02 9 664 57 58 LYS HB3 H 2.06 0.02 9 665 57 58 LYS HG2 H 1.665 0.02 9 666 57 58 LYS HG3 H 1.5 0.02 9 667 57 58 LYS HD2 H 1.845 0.02 9 668 57 58 LYS HD3 H 1.79 0.02 9 669 57 58 LYS HZ H 3.092 0.02 9 670 57 58 LYS C C 178.4 0.2 9 671 57 58 LYS CA C 58.9 0.2 9 672 57 58 LYS CB C 32.6 0.2 9 673 57 58 LYS CG C 24.9 0.2 9 674 57 58 LYS CD C 29 0.2 9 675 57 58 LYS CE C 42.45 0.2 9 676 57 58 LYS N N 122.6 0.2 9 677 57 58 LYS NZ N 123.2 0.2 9 678 58 59 ILE H H 8.315 0.02 9 679 58 59 ILE HA H 3.888 0.02 9 680 58 59 ILE HB H 1.892 0.02 9 681 58 59 ILE HG12 H 1.673 0.02 9 682 58 59 ILE HG13 H 1.205 0.02 9 683 58 59 ILE HG2 H 0.919 0.02 9 684 58 59 ILE HD1 H 0.865 0.02 9 685 58 59 ILE C C 178.5 0.2 9 686 58 59 ILE CA C 64.2 0.2 9 687 58 59 ILE CB C 38.52 0.2 9 688 58 59 ILE CG1 C 28.73 0.2 9 689 58 59 ILE CG2 C 17.13 0.2 9 690 58 59 ILE CD1 C 13.74 0.2 9 691 58 59 ILE N N 119.3 0.2 9 692 59 60 GLN H H 8.082 0.02 9 693 59 60 GLN HA H 4.154 0.02 9 694 59 60 GLN HB2 H 2.092 0.02 9 695 59 60 GLN HB3 H 1.99 0.02 9 696 59 60 GLN HG2 H 2.525 0.02 9 697 59 60 GLN HG3 H 2.37 0.02 9 698 59 60 GLN HE21 H 7.513 0.02 9 699 59 60 GLN HE22 H 6.891 0.02 9 700 59 60 GLN C C 177.8 0.2 9 701 59 60 GLN CA C 57.76 0.2 9 702 59 60 GLN CB C 28.4 0.2 9 703 59 60 GLN CG C 34.09 0.2 9 704 59 60 GLN N N 119 0.2 9 705 59 60 GLN NE2 N 111.95 0.2 9 706 60 61 SER H H 8.143 0.02 9 707 60 61 SER HA H 4.274 0.02 9 708 60 61 SER HB2 H 3.919 0.02 9 709 60 61 SER HB3 H 3.835 0.02 9 710 60 61 SER C C 175.5 0.2 9 711 60 61 SER CA C 60.2 0.2 9 712 60 61 SER CB C 63.352 0.2 9 713 60 61 SER N N 115.9 0.2 9 714 61 62 ASP H H 8.201 0.02 9 715 61 62 ASP HA H 4.574 0.02 9 716 61 62 ASP HB2 H 2.742 0.02 9 717 61 62 ASP HB3 H 2.66 0.02 9 718 61 62 ASP C C 176.984 0.2 9 719 61 62 ASP CA C 55.4 0.2 9 720 61 62 ASP CB C 40.85 0.2 9 721 61 62 ASP N N 122.1 0.2 9 722 62 63 GLN H H 7.95 0.02 9 723 62 63 GLN HA H 4.23 0.02 9 724 62 63 GLN HB2 H 2.066 0.02 9 725 62 63 GLN HB3 H 1.99 0.02 9 726 62 63 GLN HG2 H 2.428 0.02 9 727 62 63 GLN HG3 H 2.358 0.02 9 728 62 63 GLN HE21 H 7.489 0.02 9 729 62 63 GLN HE22 H 6.865 0.02 9 730 62 63 GLN C C 176.167 0.2 9 731 62 63 GLN CA C 56.48 0.2 9 732 62 63 GLN CB C 29.1 0.2 9 733 62 63 GLN CG C 33.9 0.2 9 734 62 63 GLN N N 119.02 0.2 9 735 62 63 GLN NE2 N 112.36 0.2 9 736 63 64 HIS H H 8.24 0.02 9 737 63 64 HIS HA H 4.657 0.02 9 738 63 64 HIS HB2 H 3.295 0.02 9 739 63 64 HIS HB3 H 3.19 0.02 9 740 63 64 HIS HD2 H 7.238 0.02 9 741 63 64 HIS HE1 H 8.385 0.02 9 742 63 64 HIS C C 174.767 0.2 9 743 63 64 HIS CA C 55.8 0.2 9 744 63 64 HIS CB C 29.06 0.2 9 745 63 64 HIS CD2 C 120.0 0.2 9 746 63 64 HIS CE1 C 137 0.2 9 747 63 64 HIS N N 118.7 0.2 9 748 64 65 LYS H H 8.185 0.02 9 749 64 65 LYS HA H 4.33 0.02 9 750 64 65 LYS HB2 H 1.855 0.02 9 751 64 65 LYS HB3 H 1.774 0.02 9 752 64 65 LYS HG2 H 1.448 0.02 9 753 64 65 LYS HD2 H 1.699 0.02 9 754 64 65 LYS HZ H 3.018 0.02 9 755 64 65 LYS C C 176.3 0.2 9 756 64 65 LYS CA C 56.56 0.2 9 757 64 65 LYS CB C 33.13 0.2 9 758 64 65 LYS CG C 24.61 0.2 9 759 64 65 LYS CD C 29.12 0.2 9 760 64 65 LYS CE C 42.16 0.2 9 761 64 65 LYS N N 122.3 0.2 9 762 64 65 LYS NZ N 124.7 0.2 9 763 65 66 ASP H H 8.502 0.02 9 764 65 66 ASP HA H 4.605 0.02 9 765 65 66 ASP HB2 H 2.726 0.02 9 766 65 66 ASP HB3 H 2.65 0.02 9 767 65 66 ASP C C 176.037 0.2 9 768 65 66 ASP CA C 54.66 0.2 9 769 65 66 ASP CB C 41.05 0.2 9 770 65 66 ASP N N 121.3 0.2 9 771 66 67 GLN H H 8.295 0.02 9 772 66 67 GLN HA H 4.43 0.02 9 773 66 67 GLN HB2 H 2.21 0.02 9 774 66 67 GLN HB3 H 1.995 0.02 9 775 66 67 GLN HG2 H 2.38 0.02 9 776 66 67 GLN HE21 H 7.612 0.02 9 777 66 67 GLN HE22 H 6.868 0.02 9 778 66 67 GLN CA C 55.8 0.2 9 779 66 67 GLN CB C 29.7 0.2 9 780 66 67 GLN CG C 33.93 0.2 9 781 66 67 GLN N N 120.7 0.2 9 782 66 67 GLN NE2 N 112.8 0.2 9 783 67 68 SER H H 8.075 0.02 9 784 67 68 SER HA H 4.27 0.02 9 785 67 68 SER HB2 H 3.87 0.02 9 786 67 68 SER CA C 60.35 0.2 9 787 67 68 SER CB C 64.8 0.2 9 788 67 68 SER N N 123.329 0.2 9 stop_ save_