data_6718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the human dematin headpiece S74E mutant ; _BMRB_accession_number 6718 _BMRB_flat_file_name bmr6718.str _Entry_type original _Submission_date 2005-06-30 _Accession_date 2005-07-21 _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 Jiang Z. G. . 2 Mcknight C. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 "13C chemical shifts" 290 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-24 original author . stop_ _Original_release_date 2006-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A phosphorylation-induced conformation change in dematin headpiece' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16472756 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jiang Z. G. . 2 Mcknight C. J. . stop_ _Journal_abbreviation Structure _Journal_volume 14 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 379 _Page_last 87 _Year 2005 _Details . loop_ _Keyword 'actin binding domain' 'dematin headpiece' phosphorylation stop_ save_ ################################## # Molecular system description # ################################## save_system_DHPs74e _Saveframe_category molecular_system _Mol_system_name 'DHPs74e protein' _Abbreviation_common DHPs74e _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DHPs74e protein' $DHPs74e stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHPs74e _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHPs74e _Abbreviation_common DHPs74e _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; PGLQIYPYEMLVVTNKGRTK LPPGVDRMRLERHLSAEDFS RVFAMSPEEFGKLALWKRNE LKKKAELF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 PRO 2 10 GLY 3 11 LEU 4 12 GLN 5 13 ILE 6 14 TYR 7 15 PRO 8 16 TYR 9 17 GLU 10 18 MET 11 19 LEU 12 20 VAL 13 21 VAL 14 22 THR 15 23 ASN 16 24 LYS 17 25 GLY 18 26 ARG 19 27 THR 20 28 LYS 21 29 LEU 22 30 PRO 23 31 PRO 24 32 GLY 25 33 VAL 26 34 ASP 27 35 ARG 28 36 MET 29 37 ARG 30 38 LEU 31 39 GLU 32 40 ARG 33 41 HIS 34 42 LEU 35 43 SER 36 44 ALA 37 45 GLU 38 46 ASP 39 47 PHE 40 48 SER 41 49 ARG 42 50 VAL 43 51 PHE 44 52 ALA 45 53 MET 46 54 SER 47 55 PRO 48 56 GLU 49 57 GLU 50 58 PHE 51 59 GLY 52 60 LYS 53 61 LEU 54 62 ALA 55 63 LEU 56 64 TRP 57 65 LYS 58 66 ARG 59 67 ASN 60 68 GLU 61 69 LEU 62 70 LYS 63 71 LYS 64 72 LYS 65 73 ALA 66 74 GLU 67 75 LEU 68 76 PHE 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 BMRB 5968 dematin 100.00 68 98.53 98.53 1.88e-40 PDB 1QZP "Nmr Structure Of The Human Dematin Headpiece Domain" 100.00 68 98.53 98.53 1.88e-40 PDB 1ZV6 "Nmr Structure Of The Human Dematin Headpiece S74e Mutant" 98.53 68 100.00 100.00 3.27e-40 DBJ BAD92955 "Dematin variant [Homo sapiens]" 95.59 518 96.92 98.46 9.24e-35 DBJ BAE28799 "unnamed protein product [Mus musculus]" 95.59 380 96.92 98.46 4.90e-35 DBJ BAE34638 "unnamed protein product [Mus musculus]" 95.59 380 96.92 98.46 5.05e-35 DBJ BAE37092 "unnamed protein product [Mus musculus]" 100.00 358 98.53 98.53 2.00e-38 DBJ BAE38123 "unnamed protein product [Mus musculus]" 100.00 383 98.53 98.53 1.90e-38 EMBL CAH92510 "hypothetical protein [Pongo abelii]" 100.00 358 98.53 98.53 2.47e-38 EMBL CAH93265 "hypothetical protein [Pongo abelii]" 100.00 383 98.53 98.53 2.13e-38 EMBL CAH93400 "hypothetical protein [Pongo abelii]" 95.59 405 96.92 98.46 5.25e-35 GB AAC50223 "dematin 52 kDa subunit [Homo sapiens]" 95.59 405 96.92 98.46 5.46e-35 GB AAD34233 "dematin 48 kDa subunit [Mus musculus]" 100.00 383 98.53 98.53 1.90e-38 GB AAD38412 "dematin 52 kDa subunit [Mus musculus]" 95.59 405 96.92 98.46 3.90e-35 GB AAH06318 "EPB49 protein [Homo sapiens]" 95.59 405 96.92 98.46 5.25e-35 GB AAH16897 "Erythrocyte protein band 4.9 [Mus musculus]" 100.00 383 98.53 98.53 1.90e-38 REF NP_001107607 "dematin isoform 1 [Homo sapiens]" 95.59 405 96.92 98.46 5.25e-35 REF NP_001107608 "dematin isoform 1 [Homo sapiens]" 95.59 405 96.92 98.46 5.25e-35 REF NP_001107609 "dematin isoform 2 [Homo sapiens]" 100.00 383 98.53 98.53 2.29e-38 REF NP_001107610 "dematin isoform 2 [Homo sapiens]" 100.00 383 98.53 98.53 2.29e-38 REF NP_001107611 "dematin isoform 3 [Homo sapiens]" 100.00 358 98.53 98.53 2.47e-38 SP Q08495 "RecName: Full=Dematin; AltName: Full=Dematin actin-binding protein; AltName: Full=Erythrocyte membrane protein band 4.9 [Homo s" 95.59 405 96.92 98.46 5.25e-35 SP Q5R4B6 "RecName: Full=Dematin; AltName: Full=Dematin actin-binding protein; AltName: Full=Erythrocyte membrane protein band 4.9 [Pongo " 95.59 405 96.92 98.46 5.25e-35 SP Q9WV69 "RecName: Full=Dematin; AltName: Full=Dematin actin-binding protein; AltName: Full=Erythrocyte membrane protein band 4.9 [Mus mu" 95.59 405 96.92 98.46 3.90e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHPs74e Human 9606 Eukaryota Metazoa Homo sapiens 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 $DHPs74e 'recombinant technology' 'E. coli' Escherichia coli 'BL21 DE3' pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHPs74e 1 mM '[U-13C; U-15N]' PHOSPHATE 10 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHPs74e 1 mM [U-15N] PHOSPHATE 10 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHPs74e 1 mM '[U-10% 13C; U-15N]' PHOSPHATE 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_MOLMOL _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Task 'structure solution' stop_ _Details KORADI save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task refinement stop_ _Details Brunger save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2004 version' loop_ _Task processing stop_ _Details DELAGLIO save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Task collection stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4. loop_ _Task 'data analysis' stop_ _Details Johnson save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNCA-J_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA-J _Sample_label . save_ save_HNCOCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_2D_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA-J _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details 'Wishart et al.' 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 TMSP C 13 'methyl protons' ppm 0.0 . . . . . 0.101329118 TMSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 TMSP N 15 'methyl protons' ppm 0.0 . . . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DHPs74e protein' _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 PRO HA H 4.449 0.01 1 2 . 1 PRO HB2 H 2.483 0.01 2 3 . 1 PRO HB3 H 2.122 0.01 2 4 . 1 PRO HG2 H 2.087 0.01 2 5 . 1 PRO HG3 H 2.101 0.01 2 6 . 1 PRO HD2 H 3.397 0.01 2 7 . 1 PRO HD3 H 3.445 0.01 2 8 . 1 PRO CA C 62.552 0.01 1 9 . 1 PRO CB C 32.253 0.01 1 10 . 1 PRO CG C 26.284 0.01 1 11 . 1 PRO CD C 49.246 0.01 1 12 . 2 GLY HA2 H 4.021 0.01 1 13 . 2 GLY HA3 H 4.021 0.01 1 14 . 2 GLY C C 172.330 0.01 1 15 . 3 LEU H H 8.248 0.01 1 16 . 3 LEU HA H 4.405 0.01 1 17 . 3 LEU HB2 H 1.385 0.01 1 18 . 3 LEU HB3 H 1.475 0.01 1 19 . 3 LEU HG H 1.551 0.01 1 20 . 3 LEU HD1 H 0.730 0.01 1 21 . 3 LEU HD2 H 0.801 0.01 1 22 . 3 LEU C C 176.698 0.01 1 23 . 3 LEU CA C 54.794 0.01 1 24 . 3 LEU CB C 42.518 0.01 1 25 . 3 LEU CG C 26.688 0.01 1 26 . 3 LEU CD1 C 24.807 0.01 1 27 . 3 LEU CD2 C 23.602 0.01 1 28 . 3 LEU N N 122.446 0.01 1 29 . 4 GLN H H 8.864 0.01 1 30 . 4 GLN HA H 4.176 0.01 1 31 . 4 GLN HB2 H 1.900 0.01 1 32 . 4 GLN HB3 H 2.057 0.01 1 33 . 4 GLN HG2 H 2.172 0.01 2 34 . 4 GLN HG3 H 2.291 0.01 2 35 . 4 GLN HE21 H 7.486 0.01 2 36 . 4 GLN HE22 H 6.861 0.01 2 37 . 4 GLN C C 173.745 0.01 1 38 . 4 GLN CA C 55.797 0.01 1 39 . 4 GLN CB C 29.470 0.01 1 40 . 4 GLN CG C 33.718 0.01 1 41 . 4 GLN N N 123.333 0.01 1 42 . 4 GLN NE2 N 113.112 0.01 1 43 . 5 ILE H H 7.974 0.01 1 44 . 5 ILE HA H 4.767 0.01 1 45 . 5 ILE HB H 1.697 0.01 1 46 . 5 ILE HG12 H 1.259 0.01 1 47 . 5 ILE HG13 H 1.379 0.01 1 48 . 5 ILE HG2 H 0.847 0.01 1 49 . 5 ILE HD1 H 0.665 0.01 1 50 . 5 ILE C C 175.903 0.01 1 51 . 5 ILE CA C 58.464 0.01 1 52 . 5 ILE CB C 38.134 0.01 1 53 . 5 ILE CG1 C 27.127 0.01 2 54 . 5 ILE CG2 C 17.845 0.01 1 55 . 5 ILE CD1 C 11.159 0.01 1 56 . 5 ILE N N 124.978 0.01 1 57 . 6 TYR H H 9.012 0.01 1 58 . 6 TYR HA H 5.073 0.01 1 59 . 6 TYR HB2 H 2.333 0.01 1 60 . 6 TYR HB3 H 3.129 0.01 1 61 . 6 TYR HD1 H 7.040 0.01 1 62 . 6 TYR HD2 H 7.040 0.01 1 63 . 6 TYR HE1 H 6.580 0.01 1 64 . 6 TYR HE2 H 6.580 0.01 1 65 . 6 TYR C C 172.066 0.01 1 66 . 6 TYR CA C 55.545 0.01 1 67 . 6 TYR CB C 41.496 0.01 1 68 . 6 TYR N N 124.764 0.01 1 69 . 7 PRO HA H 4.523 0.01 1 70 . 7 PRO HB2 H 2.727 0.01 2 71 . 7 PRO HB3 H 1.967 0.01 2 72 . 7 PRO HG2 H 2.273 0.01 2 73 . 7 PRO HG3 H 2.224 0.01 2 74 . 7 PRO HD2 H 3.992 0.01 2 75 . 7 PRO HD3 H 4.133 0.01 2 76 . 7 PRO C C 176.916 0.01 1 77 . 7 PRO CA C 63.012 0.01 1 78 . 7 PRO CB C 33.129 0.01 1 79 . 7 PRO CG C 28.006 0.01 1 80 . 7 PRO CD C 51.150 0.01 1 81 . 8 TYR H H 8.310 0.01 1 82 . 8 TYR HA H 4.085 0.01 1 83 . 8 TYR HB2 H 3.042 0.01 1 84 . 8 TYR HB3 H 2.647 0.01 1 85 . 8 TYR HD1 H 6.903 0.01 1 86 . 8 TYR HD2 H 6.903 0.01 1 87 . 8 TYR HE1 H 6.636 0.01 1 88 . 8 TYR HE2 H 6.636 0.01 1 89 . 8 TYR C C 175.418 0.01 1 90 . 8 TYR CA C 61.074 0.01 1 91 . 8 TYR CB C 38.699 0.01 1 92 . 8 TYR N N 124.107 0.01 1 93 . 9 GLU H H 9.457 0.01 1 94 . 9 GLU HA H 3.469 0.01 1 95 . 9 GLU HB2 H 1.957 0.01 2 96 . 9 GLU HB3 H 1.986 0.01 2 97 . 9 GLU HG2 H 2.282 0.01 2 98 . 9 GLU HG3 H 2.535 0.01 2 99 . 9 GLU C C 178.371 0.01 1 100 . 9 GLU CA C 60.378 0.01 1 101 . 9 GLU CB C 28.586 0.01 1 102 . 9 GLU CG C 37.526 0.01 1 103 . 9 GLU N N 114.875 0.01 1 104 . 10 MET H H 7.410 0.01 1 105 . 10 MET HA H 4.224 0.01 1 106 . 10 MET HB2 H 2.129 0.01 2 107 . 10 MET HB3 H 2.227 0.01 2 108 . 10 MET HG2 H 2.479 0.01 2 109 . 10 MET HG3 H 2.681 0.01 2 110 . 10 MET HE H 2.138 0.01 1 111 . 10 MET C C 177.164 0.01 1 112 . 10 MET CA C 57.304 0.01 1 113 . 10 MET CB C 33.426 0.01 1 114 . 10 MET CG C 32.547 0.01 1 115 . 10 MET CE C 16.871 0.01 1 116 . 10 MET N N 115.833 0.01 1 117 . 11 LEU H H 7.675 0.01 1 118 . 11 LEU HA H 4.012 0.01 1 119 . 11 LEU HB2 H 1.840 0.01 1 120 . 11 LEU HB3 H 1.423 0.01 1 121 . 11 LEU HG H 1.646 0.01 1 122 . 11 LEU HD1 H 1.044 0.01 1 123 . 11 LEU HD2 H 0.630 0.01 1 124 . 11 LEU C C 175.429 0.01 1 125 . 11 LEU CA C 55.666 0.01 1 126 . 11 LEU CB C 42.942 0.01 1 127 . 11 LEU CG C 26.091 0.01 1 128 . 11 LEU CD1 C 26.811 0.01 1 129 . 11 LEU CD2 C 22.431 0.01 1 130 . 11 LEU N N 119.997 0.01 1 131 . 12 VAL H H 6.968 0.01 1 132 . 12 VAL HA H 3.791 0.01 1 133 . 12 VAL HB H 1.780 0.01 1 134 . 12 VAL HG1 H 0.736 0.01 1 135 . 12 VAL HG2 H 0.526 0.01 1 136 . 12 VAL C C 178.694 0.01 1 137 . 12 VAL CA C 64.209 0.01 1 138 . 12 VAL CB C 32.550 0.01 1 139 . 12 VAL CG1 C 21.560 0.01 1 140 . 12 VAL CG2 C 21.121 0.01 1 141 . 12 VAL N N 114.943 0.01 1 142 . 13 VAL H H 8.152 0.01 1 143 . 13 VAL HA H 3.932 0.01 1 144 . 13 VAL HB H 2.100 0.01 1 145 . 13 VAL HG1 H 0.918 0.01 1 146 . 13 VAL HG2 H 0.939 0.01 1 147 . 13 VAL C C 177.733 0.01 1 148 . 13 VAL CA C 64.008 0.01 1 149 . 13 VAL CB C 32.252 0.01 1 150 . 13 VAL CG1 C 21.371 0.01 1 151 . 13 VAL CG2 C 20.822 0.01 1 152 . 13 VAL N N 120.037 0.01 1 153 . 14 THR H H 7.855 0.01 1 154 . 14 THR HA H 4.192 0.01 1 155 . 14 THR HB H 4.196 0.01 1 156 . 14 THR HG2 H 1.173 0.01 1 157 . 14 THR C C 175.023 0.01 1 158 . 14 THR CA C 63.144 0.01 1 159 . 14 THR CB C 69.168 0.01 1 160 . 14 THR CG2 C 21.987 0.01 1 161 . 14 THR N N 115.044 0.01 1 162 . 15 ASN H H 8.268 0.01 1 163 . 15 ASN HA H 4.590 0.01 1 164 . 15 ASN HB2 H 2.754 0.01 1 165 . 15 ASN HB3 H 2.979 0.01 1 166 . 15 ASN HD21 H 6.915 0.01 2 167 . 15 ASN HD22 H 7.402 0.01 2 168 . 15 ASN C C 175.620 0.01 1 169 . 15 ASN CA C 54.539 0.01 1 170 . 15 ASN CB C 38.699 0.01 1 171 . 15 ASN N N 120.129 0.01 1 172 . 15 ASN ND2 N 112.741 0.01 1 173 . 16 LYS H H 8.082 0.01 1 174 . 16 LYS HA H 4.260 0.01 1 175 . 16 LYS HB2 H 1.817 0.01 1 176 . 16 LYS HB3 H 1.919 0.01 1 177 . 16 LYS HG2 H 1.547 0.01 2 178 . 16 LYS HG3 H 1.466 0.01 2 179 . 16 LYS HD2 H 1.663 0.01 1 180 . 16 LYS HD3 H 1.663 0.01 1 181 . 16 LYS HE2 H 2.973 0.01 1 182 . 16 LYS HE3 H 2.973 0.01 1 183 . 16 LYS C C 177.169 0.01 1 184 . 16 LYS CA C 57.015 0.01 1 185 . 16 LYS CB C 32.547 0.01 1 186 . 16 LYS CG C 24.932 0.01 1 187 . 16 LYS CD C 29.031 0.01 1 188 . 16 LYS CE C 42.068 0.01 1 189 . 16 LYS N N 119.391 0.01 1 190 . 17 GLY H H 8.131 0.01 1 191 . 17 GLY HA2 H 3.942 0.01 2 192 . 17 GLY HA3 H 4.002 0.01 2 193 . 17 GLY C C 173.562 0.01 1 194 . 17 GLY CA C 45.451 0.01 1 195 . 17 GLY N N 107.819 0.01 1 196 . 18 ARG H H 8.117 0.01 1 197 . 18 ARG HA H 4.301 0.01 1 198 . 18 ARG HB2 H 1.827 0.01 1 199 . 18 ARG HB3 H 1.923 0.01 1 200 . 18 ARG HG2 H 1.624 0.01 1 201 . 18 ARG HG3 H 1.624 0.01 1 202 . 18 ARG HD2 H 3.184 0.01 1 203 . 18 ARG HD3 H 3.184 0.01 1 204 . 18 ARG C C 176.138 0.01 1 205 . 18 ARG CA C 56.658 0.01 1 206 . 18 ARG CB C 30.055 0.01 1 207 . 18 ARG CG C 27.118 0.01 1 208 . 18 ARG CD C 43.674 0.01 1 209 . 18 ARG N N 119.476 0.01 1 210 . 19 THR H H 7.947 0.01 1 211 . 19 THR HA H 4.311 0.01 1 212 . 19 THR HB H 4.179 0.01 1 213 . 19 THR HG2 H 1.184 0.01 1 214 . 19 THR C C 173.119 0.01 1 215 . 19 THR CA C 61.751 0.01 1 216 . 19 THR CB C 70.046 0.01 1 217 . 19 THR CG2 C 21.709 0.01 1 218 . 19 THR N N 113.723 0.01 1 219 . 20 LYS H H 8.302 0.01 1 220 . 20 LYS HA H 4.320 0.01 1 221 . 20 LYS HB2 H 1.682 0.01 1 222 . 20 LYS HB3 H 1.807 0.01 1 223 . 20 LYS HG2 H 1.387 0.01 1 224 . 20 LYS HG3 H 1.387 0.01 1 225 . 20 LYS HD2 H 1.641 0.01 1 226 . 20 LYS HD3 H 1.641 0.01 1 227 . 20 LYS C C 175.559 0.01 1 228 . 20 LYS CA C 55.706 0.01 1 229 . 20 LYS CB C 32.992 0.01 1 230 . 20 LYS CG C 24.490 0.01 1 231 . 20 LYS CD C 29.339 0.01 1 232 . 20 LYS N N 123.464 0.01 1 233 . 21 LEU H H 8.225 0.01 1 234 . 21 LEU HA H 4.339 0.01 1 235 . 21 LEU HB2 H 1.544 0.01 1 236 . 21 LEU HB3 H 1.221 0.01 1 237 . 21 LEU HG H 1.627 0.01 1 238 . 21 LEU HD1 H 0.817 0.01 1 239 . 21 LEU HD2 H 0.762 0.01 1 240 . 21 LEU C C 173.622 0.01 1 241 . 21 LEU CA C 53.120 0.01 1 242 . 21 LEU CB C 41.624 0.01 1 243 . 21 LEU CG C 27.118 0.01 1 244 . 21 LEU CD1 C 25.808 0.01 1 245 . 21 LEU CD2 C 23.811 0.01 1 246 . 21 LEU N N 125.289 0.01 1 247 . 22 PRO HA H 4.531 0.01 1 248 . 22 PRO HB2 H 1.252 0.01 2 249 . 22 PRO HB3 H 2.061 0.01 2 250 . 22 PRO HG2 H 1.518 0.01 2 251 . 22 PRO HG3 H 1.028 0.01 2 252 . 22 PRO HD2 H 3.743 0.01 2 253 . 22 PRO HD3 H 2.857 0.01 2 254 . 22 PRO CA C 61.287 0.01 1 255 . 22 PRO CB C 30.204 0.01 1 256 . 22 PRO CG C 27.264 0.01 1 257 . 22 PRO CD C 50.121 0.01 1 258 . 23 PRO HA H 4.321 0.01 1 259 . 23 PRO HB2 H 2.321 0.01 2 260 . 23 PRO HB3 H 1.912 0.01 2 261 . 23 PRO HG2 H 2.121 0.01 2 262 . 23 PRO HG3 H 2.033 0.01 2 263 . 23 PRO HD2 H 3.795 0.01 2 264 . 23 PRO HD3 H 3.608 0.01 2 265 . 23 PRO C C 178.215 0.01 1 266 . 23 PRO CA C 63.601 0.01 1 267 . 23 PRO CB C 31.814 0.01 1 268 . 23 PRO CG C 27.566 0.01 1 269 . 23 PRO CD C 50.270 0.01 1 270 . 24 GLY H H 8.691 0.01 1 271 . 24 GLY HA2 H 3.779 0.01 2 272 . 24 GLY HA3 H 4.153 0.01 2 273 . 24 GLY C C 173.878 0.01 1 274 . 24 GLY CA C 45.576 0.01 1 275 . 24 GLY N N 110.007 0.01 1 276 . 25 VAL H H 7.124 0.01 1 277 . 25 VAL HA H 3.851 0.01 1 278 . 25 VAL HB H 1.649 0.01 1 279 . 25 VAL HG1 H 0.345 0.01 1 280 . 25 VAL HG2 H 0.399 0.01 1 281 . 25 VAL C C 174.200 0.01 1 282 . 25 VAL CA C 61.410 0.01 1 283 . 25 VAL CB C 31.956 0.01 1 284 . 25 VAL CG1 C 22.151 0.01 1 285 . 25 VAL CG2 C 21.707 0.01 1 286 . 25 VAL N N 117.929 0.01 1 287 . 26 ASP H H 9.040 0.01 1 288 . 26 ASP HA H 4.700 0.01 1 289 . 26 ASP HB2 H 2.664 0.01 1 290 . 26 ASP HB3 H 3.131 0.01 1 291 . 26 ASP C C 176.844 0.01 1 292 . 26 ASP CA C 52.604 0.01 1 293 . 26 ASP CB C 41.337 0.01 1 294 . 26 ASP N N 128.138 0.01 1 295 . 27 ARG H H 8.703 0.01 1 296 . 27 ARG HA H 3.842 0.01 1 297 . 27 ARG HB2 H 1.852 0.01 2 298 . 27 ARG HB3 H 1.912 0.01 2 299 . 27 ARG HG2 H 1.609 0.01 2 300 . 27 ARG HG3 H 1.784 0.01 2 301 . 27 ARG HD2 H 3.179 0.01 2 302 . 27 ARG HD3 H 3.255 0.01 2 303 . 27 ARG HE H 7.432 0.01 1 304 . 27 ARG C C 177.565 0.01 1 305 . 27 ARG CA C 58.044 0.01 1 306 . 27 ARG CB C 29.915 0.01 1 307 . 27 ARG CG C 27.421 0.01 1 308 . 27 ARG CD C 42.801 0.01 1 309 . 27 ARG N N 125.834 0.01 1 310 . 27 ARG NE N 113.304 0.01 1 311 . 28 MET H H 8.649 0.01 1 312 . 28 MET HA H 4.655 0.01 1 313 . 28 MET HB2 H 2.245 0.01 1 314 . 28 MET HB3 H 2.245 0.01 1 315 . 28 MET HG2 H 2.800 0.01 2 316 . 28 MET HG3 H 2.567 0.01 2 317 . 28 MET HE H 2.066 0.01 1 318 . 28 MET C C 177.399 0.01 1 319 . 28 MET CA C 55.561 0.01 1 320 . 28 MET CB C 31.890 0.01 1 321 . 28 MET CG C 32.693 0.01 1 322 . 28 MET CE C 17.312 0.01 1 323 . 28 MET N N 116.120 0.01 1 324 . 29 ARG H H 7.969 0.01 1 325 . 29 ARG HA H 5.008 0.01 1 326 . 29 ARG HB2 H 1.923 0.01 1 327 . 29 ARG HB3 H 1.620 0.01 1 328 . 29 ARG HG2 H 1.544 0.01 1 329 . 29 ARG HG3 H 1.544 0.01 1 330 . 29 ARG HD2 H 3.226 0.01 1 331 . 29 ARG HD3 H 3.226 0.01 1 332 . 29 ARG HE H 7.540 0.01 1 333 . 29 ARG C C 176.852 0.01 1 334 . 29 ARG CA C 53.491 0.01 1 335 . 29 ARG CB C 31.075 0.01 1 336 . 29 ARG CG C 26.987 0.01 1 337 . 29 ARG CD C 43.418 0.01 1 338 . 29 ARG N N 121.637 0.01 1 339 . 29 ARG NE N 114.132 0.01 1 340 . 30 LEU H H 8.644 0.01 1 341 . 30 LEU HA H 4.211 0.01 1 342 . 30 LEU HB2 H 2.045 0.01 2 343 . 30 LEU HB3 H 1.543 0.01 2 344 . 30 LEU HG H 2.084 0.01 1 345 . 30 LEU HD1 H 0.977 0.01 1 346 . 30 LEU HD2 H 0.838 0.01 1 347 . 30 LEU C C 178.816 0.01 1 348 . 30 LEU CA C 58.753 0.01 1 349 . 30 LEU CB C 43.385 0.01 1 350 . 30 LEU CG C 26.525 0.01 1 351 . 30 LEU CD1 C 25.365 0.01 1 352 . 30 LEU CD2 C 24.776 0.01 1 353 . 30 LEU N N 121.429 0.01 1 354 . 31 GLU H H 10.449 0.01 1 355 . 31 GLU HA H 4.245 0.01 1 356 . 31 GLU HB2 H 1.893 0.01 1 357 . 31 GLU HB3 H 2.051 0.01 1 358 . 31 GLU HG2 H 2.214 0.01 2 359 . 31 GLU HG3 H 2.312 0.01 2 360 . 31 GLU C C 177.045 0.01 1 361 . 31 GLU CA C 58.490 0.01 1 362 . 31 GLU CB C 27.278 0.01 1 363 . 31 GLU CG C 35.037 0.01 1 364 . 31 GLU N N 116.351 0.01 1 365 . 32 ARG H H 7.911 0.01 1 366 . 32 ARG HA H 4.307 0.01 1 367 . 32 ARG HB2 H 1.835 0.01 1 368 . 32 ARG HB3 H 1.835 0.01 1 369 . 32 ARG HG2 H 1.638 0.01 2 370 . 32 ARG HG3 H 1.691 0.01 2 371 . 32 ARG HD2 H 3.177 0.01 1 372 . 32 ARG HD3 H 3.177 0.01 1 373 . 32 ARG C C 175.318 0.01 1 374 . 32 ARG CA C 57.162 0.01 1 375 . 32 ARG CB C 29.773 0.01 1 376 . 32 ARG CG C 27.563 0.01 1 377 . 32 ARG CD C 43.663 0.01 1 378 . 32 ARG N N 119.880 0.01 1 379 . 33 HIS H H 7.883 0.01 1 380 . 33 HIS HA H 4.629 0.01 1 381 . 33 HIS HB2 H 3.354 0.01 1 382 . 33 HIS HB3 H 3.944 0.01 1 383 . 33 HIS HD2 H 7.152 0.01 3 384 . 33 HIS HE1 H 8.075 0.01 3 385 . 33 HIS C C 171.130 0.01 1 386 . 33 HIS CA C 56.052 0.01 1 387 . 33 HIS CB C 29.178 0.01 1 388 . 33 HIS N N 116.173 0.01 1 389 . 34 LEU H H 6.806 0.01 1 390 . 34 LEU HA H 5.115 0.01 1 391 . 34 LEU HB2 H 2.157 0.01 1 392 . 34 LEU HB3 H 1.756 0.01 1 393 . 34 LEU HG H 2.035 0.01 1 394 . 34 LEU HD1 H 0.912 0.01 1 395 . 34 LEU HD2 H 1.187 0.01 1 396 . 34 LEU C C 178.328 0.01 1 397 . 34 LEU CA C 53.053 0.01 1 398 . 34 LEU CB C 44.412 0.01 1 399 . 34 LEU CG C 26.543 0.01 1 400 . 34 LEU CD1 C 26.686 0.01 1 401 . 34 LEU CD2 C 24.552 0.01 1 402 . 34 LEU N N 115.895 0.01 1 403 . 35 SER H H 10.139 0.01 1 404 . 35 SER HA H 4.349 0.01 1 405 . 35 SER HB2 H 4.111 0.01 2 406 . 35 SER HB3 H 4.491 0.01 2 407 . 35 SER C C 173.082 0.01 1 408 . 35 SER CA C 56.869 0.01 1 409 . 35 SER CB C 64.771 0.01 1 410 . 35 SER N N 120.013 0.01 1 411 . 36 ALA H H 9.056 0.01 1 412 . 36 ALA HA H 4.113 0.01 1 413 . 36 ALA HB H 1.486 0.01 1 414 . 36 ALA C C 181.681 0.01 1 415 . 36 ALA CA C 55.753 0.01 1 416 . 36 ALA CB C 17.894 0.01 1 417 . 36 ALA N N 124.590 0.01 1 418 . 37 GLU H H 8.856 0.01 1 419 . 37 GLU HA H 4.106 0.01 1 420 . 37 GLU HB2 H 2.107 0.01 1 421 . 37 GLU HB3 H 1.976 0.01 1 422 . 37 GLU HG2 H 2.437 0.01 2 423 . 37 GLU HG3 H 2.329 0.01 2 424 . 37 GLU C C 179.920 0.01 1 425 . 37 GLU CA C 60.033 0.01 1 426 . 37 GLU CB C 29.161 0.01 1 427 . 37 GLU CG C 36.932 0.01 1 428 . 37 GLU N N 117.733 0.01 1 429 . 38 ASP H H 8.210 0.01 1 430 . 38 ASP HA H 4.606 0.01 1 431 . 38 ASP HB2 H 3.101 0.01 1 432 . 38 ASP HB3 H 2.433 0.01 1 433 . 38 ASP C C 177.599 0.01 1 434 . 38 ASP CA C 56.996 0.01 1 435 . 38 ASP CB C 40.751 0.01 1 436 . 38 ASP N N 122.091 0.01 1 437 . 39 PHE H H 9.317 0.01 1 438 . 39 PHE HA H 3.721 0.01 1 439 . 39 PHE HB2 H 3.122 0.01 2 440 . 39 PHE HB3 H 3.416 0.01 2 441 . 39 PHE HD1 H 7.377 0.01 1 442 . 39 PHE HD2 H 7.377 0.01 1 443 . 39 PHE HE1 H 6.528 0.01 1 444 . 39 PHE HE2 H 6.528 0.01 1 445 . 39 PHE HZ H 5.909 0.01 1 446 . 39 PHE C C 178.132 0.01 1 447 . 39 PHE CA C 62.612 0.01 1 448 . 39 PHE CB C 39.429 0.01 1 449 . 39 PHE N N 121.871 0.01 1 450 . 40 SER H H 8.064 0.01 1 451 . 40 SER HA H 4.402 0.01 1 452 . 40 SER HB2 H 3.977 0.01 2 453 . 40 SER HB3 H 4.000 0.01 2 454 . 40 SER C C 177.532 0.01 1 455 . 40 SER CA C 61.830 0.01 1 456 . 40 SER CB C 63.017 0.01 1 457 . 40 SER N N 112.095 0.01 1 458 . 41 ARG H H 7.825 0.01 1 459 . 41 ARG HA H 4.038 0.01 1 460 . 41 ARG HB2 H 1.968 0.01 1 461 . 41 ARG HB3 H 1.968 0.01 1 462 . 41 ARG HG2 H 1.462 0.01 2 463 . 41 ARG HG3 H 1.669 0.01 2 464 . 41 ARG HD2 H 3.154 0.01 2 465 . 41 ARG HD3 H 3.289 0.01 2 466 . 41 ARG HE H 7.205 0.01 1 467 . 41 ARG C C 177.625 0.01 1 468 . 41 ARG CA C 59.363 0.01 1 469 . 41 ARG CB C 30.642 0.01 1 470 . 41 ARG CG C 27.562 0.01 1 471 . 41 ARG CD C 43.835 0.01 1 472 . 41 ARG N N 122.053 0.01 1 473 . 41 ARG NE N 112.631 0.01 1 474 . 42 VAL H H 8.009 0.01 1 475 . 42 VAL HA H 3.303 0.01 1 476 . 42 VAL HB H 1.091 0.01 1 477 . 42 VAL HG1 H -0.491 0.01 1 478 . 42 VAL HG2 H -0.156 0.01 1 479 . 42 VAL C C 177.140 0.01 1 480 . 42 VAL CA C 65.074 0.01 1 481 . 42 VAL CB C 32.251 0.01 1 482 . 42 VAL CG1 C 20.242 0.01 1 483 . 42 VAL CG2 C 20.388 0.01 1 484 . 42 VAL N N 117.565 0.01 1 485 . 43 PHE H H 8.253 0.01 1 486 . 43 PHE HA H 4.517 0.01 1 487 . 43 PHE HB2 H 2.417 0.01 1 488 . 43 PHE HB3 H 2.983 0.01 1 489 . 43 PHE HD1 H 6.248 0.01 1 490 . 43 PHE HD2 H 6.248 0.01 1 491 . 43 PHE HE1 H 6.430 0.01 1 492 . 43 PHE HE2 H 6.430 0.01 1 493 . 43 PHE HZ H 6.583 0.01 1 494 . 43 PHE C C 174.617 0.01 1 495 . 43 PHE CA C 58.926 0.01 1 496 . 43 PHE CB C 39.577 0.01 1 497 . 43 PHE N N 114.603 0.01 1 498 . 44 ALA H H 8.021 0.01 1 499 . 44 ALA HA H 4.365 0.01 1 500 . 44 ALA HB H 1.478 0.01 1 501 . 44 ALA C C 175.047 0.01 1 502 . 44 ALA CA C 53.048 0.01 1 503 . 44 ALA CB C 16.580 0.01 1 504 . 44 ALA N N 119.956 0.01 1 505 . 45 MET H H 7.604 0.01 1 506 . 45 MET HA H 4.750 0.01 1 507 . 45 MET HB2 H 2.147 0.01 1 508 . 45 MET HB3 H 2.530 0.01 1 509 . 45 MET HG2 H 2.701 0.01 2 510 . 45 MET HG3 H 2.458 0.01 2 511 . 45 MET HE H 2.208 0.01 1 512 . 45 MET C C 171.921 0.01 1 513 . 45 MET CA C 54.435 0.01 1 514 . 45 MET CB C 34.890 0.01 1 515 . 45 MET CG C 29.325 0.01 1 516 . 45 MET CE C 16.580 0.01 1 517 . 45 MET N N 111.269 0.01 1 518 . 46 SER H H 8.720 0.01 1 519 . 46 SER HA H 4.927 0.01 1 520 . 46 SER HB2 H 4.001 0.01 2 521 . 46 SER HB3 H 4.413 0.01 2 522 . 46 SER C C 173.342 0.01 1 523 . 46 SER CA C 56.270 0.01 1 524 . 46 SER CB C 63.601 0.01 1 525 . 46 SER N N 114.233 0.01 1 526 . 47 PRO HA H 3.547 0.01 1 527 . 47 PRO HB2 H 1.516 0.01 1 528 . 47 PRO HB3 H 1.516 0.01 1 529 . 47 PRO HG2 H 0.583 0.01 2 530 . 47 PRO HG3 H 1.752 0.01 2 531 . 47 PRO HD2 H 3.551 0.01 2 532 . 47 PRO HD3 H 3.724 0.01 2 533 . 47 PRO C C 180.084 0.01 1 534 . 47 PRO CA C 65.358 0.01 1 535 . 47 PRO CB C 30.935 0.01 1 536 . 47 PRO CG C 26.687 0.01 1 537 . 47 PRO CD C 49.978 0.01 1 538 . 48 GLU H H 8.444 0.01 1 539 . 48 GLU HA H 3.940 0.01 1 540 . 48 GLU HB2 H 2.038 0.01 1 541 . 48 GLU HB3 H 1.860 0.01 1 542 . 48 GLU HG2 H 2.189 0.01 2 543 . 48 GLU HG3 H 2.281 0.01 2 544 . 48 GLU C C 179.448 0.01 1 545 . 48 GLU CA C 59.692 0.01 1 546 . 48 GLU CB C 29.027 0.01 1 547 . 48 GLU CG C 36.965 0.01 1 548 . 48 GLU N N 118.665 0.01 1 549 . 49 GLU H H 7.697 0.01 1 550 . 49 GLU HA H 3.862 0.01 1 551 . 49 GLU HB2 H 2.225 0.01 1 552 . 49 GLU HB3 H 2.106 0.01 1 553 . 49 GLU HG2 H 2.312 0.01 2 554 . 49 GLU HG3 H 2.382 0.01 2 555 . 49 GLU C C 179.939 0.01 1 556 . 49 GLU CA C 59.063 0.01 1 557 . 49 GLU CB C 29.763 0.01 1 558 . 49 GLU CG C 37.088 0.01 1 559 . 49 GLU N N 120.115 0.01 1 560 . 50 PHE H H 8.453 0.01 1 561 . 50 PHE HA H 4.186 0.01 1 562 . 50 PHE HB2 H 3.024 0.01 1 563 . 50 PHE HB3 H 3.136 0.01 1 564 . 50 PHE HD1 H 7.082 0.01 1 565 . 50 PHE HD2 H 7.082 0.01 1 566 . 50 PHE HE1 H 6.949 0.01 1 567 . 50 PHE HE2 H 6.949 0.01 1 568 . 50 PHE HZ H 6.757 0.01 1 569 . 50 PHE C C 177.031 0.01 1 570 . 50 PHE CA C 61.028 0.01 1 571 . 50 PHE CB C 40.454 0.01 1 572 . 50 PHE N N 122.234 0.01 1 573 . 51 GLY H H 8.043 0.01 1 574 . 51 GLY HA2 H 3.745 0.01 2 575 . 51 GLY HA3 H 3.809 0.01 2 576 . 51 GLY C C 173.830 0.01 1 577 . 51 GLY CA C 46.027 0.01 1 578 . 51 GLY N N 101.495 0.01 1 579 . 52 LYS H H 7.034 0.01 1 580 . 52 LYS HA H 4.177 0.01 1 581 . 52 LYS HB2 H 1.742 0.01 1 582 . 52 LYS HB3 H 1.959 0.01 1 583 . 52 LYS HG2 H 1.435 0.01 2 584 . 52 LYS HG3 H 1.644 0.01 2 585 . 52 LYS HD2 H 1.635 0.01 1 586 . 52 LYS HD3 H 1.635 0.01 1 587 . 52 LYS HE2 H 2.889 0.01 1 588 . 52 LYS HE3 H 2.889 0.01 1 589 . 52 LYS C C 177.465 0.01 1 590 . 52 LYS CA C 56.432 0.01 1 591 . 52 LYS CB C 33.275 0.01 1 592 . 52 LYS CG C 25.369 0.01 1 593 . 52 LYS CD C 29.324 0.01 1 594 . 52 LYS CE C 42.069 0.01 1 595 . 52 LYS N N 116.902 0.01 1 596 . 53 LEU H H 7.254 0.01 1 597 . 53 LEU HA H 4.085 0.01 1 598 . 53 LEU HB2 H 1.640 0.01 1 599 . 53 LEU HB3 H 0.891 0.01 1 600 . 53 LEU HG H 1.816 0.01 1 601 . 53 LEU HD1 H 0.562 0.01 1 602 . 53 LEU HD2 H 0.701 0.01 1 603 . 53 LEU C C 176.880 0.01 1 604 . 53 LEU CA C 54.076 0.01 1 605 . 53 LEU CB C 42.654 0.01 1 606 . 53 LEU CG C 25.808 0.01 1 607 . 53 LEU CD1 C 26.240 0.01 1 608 . 53 LEU CD2 C 22.003 0.01 1 609 . 53 LEU N N 120.122 0.01 1 610 . 54 ALA H H 8.300 0.01 1 611 . 54 ALA HA H 4.105 0.01 1 612 . 54 ALA HB H 1.191 0.01 1 613 . 54 ALA C C 178.556 0.01 1 614 . 54 ALA CA C 51.874 0.01 1 615 . 54 ALA CB C 19.070 0.01 1 616 . 54 ALA N N 123.878 0.01 1 617 . 55 LEU H H 8.845 0.01 1 618 . 55 LEU HA H 3.727 0.01 1 619 . 55 LEU HB2 H 1.592 0.01 1 620 . 55 LEU HB3 H 1.924 0.01 1 621 . 55 LEU HG H 1.597 0.01 1 622 . 55 LEU HD1 H 0.958 0.01 1 623 . 55 LEU HD2 H 0.987 0.01 1 624 . 55 LEU C C 178.207 0.01 1 625 . 55 LEU CA C 58.885 0.01 1 626 . 55 LEU CB C 41.341 0.01 1 627 . 55 LEU CG C 26.766 0.01 1 628 . 55 LEU CD1 C 23.170 0.01 1 629 . 55 LEU CD2 C 25.638 0.01 1 630 . 55 LEU N N 124.668 0.01 1 631 . 56 TRP H H 8.159 0.01 1 632 . 56 TRP HA H 4.375 0.01 1 633 . 56 TRP HB2 H 3.517 0.01 1 634 . 56 TRP HB3 H 3.270 0.01 1 635 . 56 TRP HD1 H 7.517 0.01 1 636 . 56 TRP HE1 H 10.399 0.01 2 637 . 56 TRP HE3 H 7.372 0.01 3 638 . 56 TRP HZ2 H 7.512 0.01 3 639 . 56 TRP HZ3 H 7.210 0.01 3 640 . 56 TRP HH2 H 7.274 0.01 1 641 . 56 TRP C C 178.099 0.01 1 642 . 56 TRP CA C 59.361 0.01 1 643 . 56 TRP CB C 26.742 0.01 1 644 . 56 TRP N N 114.084 0.01 1 645 . 56 TRP NE1 N 130.103 0.01 1 646 . 57 LYS H H 6.006 0.01 1 647 . 57 LYS HA H 3.606 0.01 1 648 . 57 LYS HB2 H 0.225 0.01 2 649 . 57 LYS HB3 H 1.380 0.01 2 650 . 57 LYS HG2 H 0.771 0.01 2 651 . 57 LYS HG3 H 1.029 0.01 2 652 . 57 LYS HD2 H 1.546 0.01 2 653 . 57 LYS HD3 H 1.398 0.01 2 654 . 57 LYS HE2 H 2.696 0.01 2 655 . 57 LYS HE3 H 2.815 0.01 2 656 . 57 LYS C C 178.028 0.01 1 657 . 57 LYS CA C 57.398 0.01 1 658 . 57 LYS CB C 30.642 0.01 1 659 . 57 LYS CG C 24.490 0.01 1 660 . 57 LYS CD C 28.152 0.01 1 661 . 57 LYS CE C 41.922 0.01 1 662 . 57 LYS N N 125.106 0.01 1 663 . 58 ARG H H 7.870 0.01 1 664 . 58 ARG HA H 3.380 0.01 1 665 . 58 ARG HB2 H 1.748 0.01 1 666 . 58 ARG HB3 H 1.463 0.01 1 667 . 58 ARG HG2 H -0.097 0.01 2 668 . 58 ARG HG3 H 0.963 0.01 2 669 . 58 ARG HD2 H 2.996 0.01 2 670 . 58 ARG HD3 H 2.635 0.01 2 671 . 58 ARG HE H 6.582 0.01 1 672 . 58 ARG C C 179.413 0.01 1 673 . 58 ARG CA C 60.528 0.01 1 674 . 58 ARG CB C 30.203 0.01 1 675 . 58 ARG CG C 28.592 0.01 1 676 . 58 ARG CD C 43.822 0.01 1 677 . 58 ARG N N 119.931 0.01 1 678 . 58 ARG NE N 113.694 0.01 1 679 . 59 ASN H H 8.534 0.01 1 680 . 59 ASN HA H 4.547 0.01 1 681 . 59 ASN HB2 H 2.889 0.01 1 682 . 59 ASN HB3 H 2.512 0.01 1 683 . 59 ASN HD21 H 6.944 0.01 2 684 . 59 ASN HD22 H 7.716 0.01 2 685 . 59 ASN C C 177.703 0.01 1 686 . 59 ASN CA C 55.689 0.01 1 687 . 59 ASN CB C 36.941 0.01 1 688 . 59 ASN N N 116.693 0.01 1 689 . 59 ASN ND2 N 109.213 0.01 1 690 . 60 GLU H H 7.932 0.01 1 691 . 60 GLU HA H 4.053 0.01 1 692 . 60 GLU HB2 H 2.344 0.01 1 693 . 60 GLU HB3 H 2.344 0.01 1 694 . 60 GLU HG2 H 2.273 0.01 2 695 . 60 GLU HG3 H 2.551 0.01 2 696 . 60 GLU C C 180.365 0.01 1 697 . 60 GLU CA C 60.087 0.01 1 698 . 60 GLU CB C 30.056 0.01 1 699 . 60 GLU CG C 36.498 0.01 1 700 . 60 GLU N N 122.879 0.01 1 701 . 61 LEU H H 8.400 0.01 1 702 . 61 LEU HA H 4.233 0.01 1 703 . 61 LEU HB2 H 2.300 0.01 1 704 . 61 LEU HB3 H 1.759 0.01 1 705 . 61 LEU HG H 1.998 0.01 1 706 . 61 LEU HD1 H 0.985 0.01 1 707 . 61 LEU HD2 H 1.054 0.01 1 708 . 61 LEU C C 181.943 0.01 1 709 . 61 LEU CA C 58.039 0.01 1 710 . 61 LEU CB C 41.922 0.01 1 711 . 61 LEU CG C 27.131 0.01 1 712 . 61 LEU CD1 C 26.392 0.01 1 713 . 61 LEU CD2 C 22.559 0.01 1 714 . 61 LEU N N 119.946 0.01 1 715 . 62 LYS H H 8.974 0.01 1 716 . 62 LYS HA H 4.045 0.01 1 717 . 62 LYS HB2 H 2.111 0.01 1 718 . 62 LYS HB3 H 1.847 0.01 1 719 . 62 LYS HG2 H 1.315 0.01 2 720 . 62 LYS HG3 H 1.412 0.01 2 721 . 62 LYS HD2 H 1.558 0.01 1 722 . 62 LYS HD3 H 1.558 0.01 1 723 . 62 LYS HE2 H 2.917 0.01 2 724 . 62 LYS HE3 H 3.109 0.01 2 725 . 62 LYS C C 178.664 0.01 1 726 . 62 LYS CA C 61.273 0.01 1 727 . 62 LYS CB C 31.812 0.01 1 728 . 62 LYS N N 119.955 0.01 1 729 . 63 LYS H H 8.785 0.01 1 730 . 63 LYS HA H 4.230 0.01 1 731 . 63 LYS HB2 H 1.935 0.01 1 732 . 63 LYS HB3 H 2.009 0.01 1 733 . 63 LYS HG2 H 1.315 0.01 2 734 . 63 LYS HG3 H 1.412 0.01 2 735 . 63 LYS HD2 H 1.558 0.01 1 736 . 63 LYS HD3 H 1.558 0.01 1 737 . 63 LYS HE2 H 2.453 0.01 2 738 . 63 LYS HE3 H 2.521 0.01 2 739 . 63 LYS C C 178.664 0.01 1 740 . 63 LYS CA C 60.238 0.01 1 741 . 63 LYS CB C 32.250 0.01 1 742 . 63 LYS CG C 26.100 0.01 1 743 . 63 LYS CD C 29.470 0.01 1 744 . 63 LYS CE C 41.775 0.01 1 745 . 63 LYS N N 121.863 0.01 1 746 . 64 LYS H H 7.895 0.01 1 747 . 64 LYS HA H 4.127 0.01 1 748 . 64 LYS HB2 H 2.023 0.01 2 749 . 64 LYS HB3 H 2.082 0.01 2 750 . 64 LYS HG2 H 1.647 0.01 2 751 . 64 LYS HG3 H 1.548 0.01 2 752 . 64 LYS HD2 H 1.757 0.01 1 753 . 64 LYS HD3 H 1.757 0.01 1 754 . 64 LYS HE2 H 3.038 0.01 1 755 . 64 LYS HE3 H 3.038 0.01 1 756 . 64 LYS C C 177.260 0.01 1 757 . 64 LYS CA C 59.287 0.01 1 758 . 64 LYS CB C 32.118 0.01 1 759 . 64 LYS CG C 25.069 0.01 1 760 . 64 LYS CD C 29.175 0.01 1 761 . 64 LYS CE C 42.068 0.01 1 762 . 64 LYS N N 121.799 0.01 1 763 . 65 ALA H H 7.502 0.01 1 764 . 65 ALA HA H 4.367 0.01 1 765 . 65 ALA HB H 1.185 0.01 1 766 . 65 ALA C C 176.077 0.01 1 767 . 65 ALA CA C 51.508 0.01 1 768 . 65 ALA CB C 19.949 0.01 1 769 . 65 ALA N N 117.917 0.01 1 770 . 66 GLU H H 8.036 0.01 1 771 . 66 GLU HA H 4.221 0.01 1 772 . 66 GLU HB2 H 2.319 0.01 2 773 . 66 GLU HB3 H 2.556 0.01 2 774 . 66 GLU HG2 H 2.170 0.01 1 775 . 66 GLU HG3 H 2.170 0.01 1 776 . 66 GLU C C 173.915 0.01 1 777 . 66 GLU CA C 58.169 0.01 1 778 . 66 GLU CB C 26.835 0.01 1 779 . 66 GLU CG C 36.768 0.01 1 780 . 66 GLU N N 115.044 0.01 1 781 . 67 LEU H H 8.487 0.01 1 782 . 67 LEU HA H 4.772 0.01 1 783 . 67 LEU HB2 H 2.101 0.01 1 784 . 67 LEU HB3 H 1.442 0.01 1 785 . 67 LEU HG H 1.915 0.01 1 786 . 67 LEU HD1 H 0.997 0.01 1 787 . 67 LEU HD2 H 0.889 0.01 1 788 . 67 LEU C C 173.178 0.01 1 789 . 67 LEU CA C 52.773 0.01 1 790 . 67 LEU CB C 43.826 0.01 1 791 . 67 LEU CG C 25.808 0.01 1 792 . 67 LEU CD1 C 27.420 0.01 1 793 . 67 LEU CD2 C 23.318 0.01 1 794 . 67 LEU N N 115.364 0.01 1 795 . 68 PHE H H 7.635 0.01 1 796 . 68 PHE HA H 4.469 0.01 1 797 . 68 PHE HB2 H 2.750 0.01 1 798 . 68 PHE HB3 H 2.881 0.01 1 799 . 68 PHE HD1 H 7.283 0.01 1 800 . 68 PHE HD2 H 7.283 0.01 1 801 . 68 PHE HE1 H 7.405 0.01 1 802 . 68 PHE HE2 H 7.405 0.01 1 803 . 68 PHE HZ H 7.414 0.01 1 804 . 68 PHE C C 179.783 0.01 1 805 . 68 PHE CA C 60.094 0.01 1 806 . 68 PHE CB C 42.831 0.01 1 807 . 68 PHE N N 125.688 0.01 1 stop_ save_