data_6824 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for ORF 7a coded X4 protein of SARS Coronavirus ; _BMRB_accession_number 6824 _BMRB_flat_file_name bmr6824.str _Entry_type original _Submission_date 2005-09-13 _Accession_date 2005-09-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stangler Thomas . . 2 Stoldt Matthias . . 3 Willbold Dieter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 349 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-29 original author . stop_ _Original_release_date 2007-01-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the X4 protein coded by the SARS related coronavirus reveals an immunoglobulin like fold and suggests a binding activity to integrin I domains. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16328780 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hanel Karen . . 2 Stangler Thomas . . 3 Stoldt Matthias . . 4 Willbold Dieter . . stop_ _Journal_abbreviation 'J. Biomed. Sci.' _Journal_volume 13 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 281 _Page_last 293 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SARS CoV 7a protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SARS CoV 7a protein' $SARS_CoV_7a_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SARS_CoV_7a_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SARS CoV 7a protein' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GPELYHYQECVRGTTVLLKE PCPSGTYEGNSPFHPLADNK FALTCTSTHFAFACADGTRH TYQLRARSVSPKLFIRQEEV QQELYSR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLU 4 LEU 5 TYR 6 HIS 7 TYR 8 GLN 9 GLU 10 CYS 11 VAL 12 ARG 13 GLY 14 THR 15 THR 16 VAL 17 LEU 18 LEU 19 LYS 20 GLU 21 PRO 22 CYS 23 PRO 24 SER 25 GLY 26 THR 27 TYR 28 GLU 29 GLY 30 ASN 31 SER 32 PRO 33 PHE 34 HIS 35 PRO 36 LEU 37 ALA 38 ASP 39 ASN 40 LYS 41 PHE 42 ALA 43 LEU 44 THR 45 CYS 46 THR 47 SER 48 THR 49 HIS 50 PHE 51 ALA 52 PHE 53 ALA 54 CYS 55 ALA 56 ASP 57 GLY 58 THR 59 ARG 60 HIS 61 THR 62 TYR 63 GLN 64 LEU 65 ARG 66 ALA 67 ARG 68 SER 69 VAL 70 SER 71 PRO 72 LYS 73 LEU 74 PHE 75 ILE 76 ARG 77 GLN 78 GLU 79 GLU 80 VAL 81 GLN 82 GLN 83 GLU 84 LEU 85 TYR 86 SER 87 ARG 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 1XAK "Structure Of The Sars-Coronavirus Orf7a Accessory Protein" 93.10 83 98.77 100.00 3.98e-52 PDB 1YO4 "Solution Structure Of The Sars Coronavirus Orf 7a Coded X4 Protein" 100.00 87 100.00 100.00 3.35e-57 DBJ BAC81354 "hypothetical protein [SARS coronavirus TWH]" 96.55 122 100.00 100.00 4.29e-55 DBJ BAC81368 "hypothetical protein [SARS coronavirus TWJ]" 96.55 122 100.00 100.00 4.29e-55 DBJ BAC81382 "hypothetical protein [SARS coronavirus TWK]" 96.55 122 100.00 100.00 4.29e-55 DBJ BAC81396 "hypothetical protein [SARS coronavirus TWS]" 96.55 122 100.00 100.00 4.29e-55 DBJ BAC81410 "hypothetical protein [SARS coronavirus TWY]" 96.55 122 100.00 100.00 4.29e-55 GB AAP13449 "protein X4 [SARS coronavirus Urbani]" 96.55 122 100.00 100.00 4.29e-55 GB AAP13573 "unknown [SARS coronavirus CUHK-W1]" 96.55 122 100.00 100.00 4.29e-55 GB AAP30036 "putative uncharacterized protein 4 [SARS coronavirus BJ01]" 96.55 122 100.00 100.00 4.29e-55 GB AAP33703 "Orf7a [SARS coronavirus Frankfurt 1]" 96.55 122 100.00 100.00 4.29e-55 GB AAP37023 "unknown [SARS coronavirus TW1]" 96.55 122 100.00 100.00 4.29e-55 REF NP_828857 "hypothetical protein sars7a [SARS coronavirus]" 96.55 122 100.00 100.00 4.29e-55 SP P59635 "RecName: Full=Protein 7a; AltName: Full=Accessory protein 7a; AltName: Full=Protein U122; AltName: Full=Protein X4; Flags: Prec" 96.55 122 100.00 100.00 4.29e-55 SP Q3I5J0 "RecName: Full=Protein 7a; AltName: Full=Accessory protein 7a; Flags: Precursor [Bat SARS CoV Rp3/2004]" 96.55 122 98.81 98.81 2.61e-54 SP Q3LZX7 "RecName: Full=Protein 7a; AltName: Full=Accessory protein 7a; Flags: Precursor [Bat coronavirus HKU3]" 96.55 122 97.62 98.81 1.25e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SARS_CoV_7a_protein 'SARS Coronavirus' 227859 Viruses 'Not applicable' Coronavirus 'SARS Coronavirus' 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 $SARS_CoV_7a_protein 'recombinant technology' . . . . . 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 $SARS_CoV_7a_protein 0.4 mM '[U-95% 13C; U-98% 15N]' 'Sodium Acetate' 1 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task Processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.1 loop_ _Task 'data evaluation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity INOVA' _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_H(CCO)NH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label $sample_1 save_ save_C(CO)NH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_1H-13C-HSQC-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HSQC-NOESY _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _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_H(CCO)NH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_C(CO)NH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _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_1H-13C-HSQC-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HSQC-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 5 0.1 mM pH 5 0.1 pH temperature 313 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 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_ _Experiment_label '1H15N HSQC' HNCACB H(CCO)NH-TOCSY C(CO)NH-TOCSY HCCH-COSY HNCO 1H-13C-HSQC-NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'SARS CoV 7a 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 2 2 PRO HA H 4.428 0.000 1 2 2 2 PRO HB2 H 2.269 0.000 2 3 2 2 PRO HB3 H 1.853 0.000 2 4 2 2 PRO HG2 H 1.971 0.000 1 5 2 2 PRO HG3 H 1.971 0.000 1 6 2 2 PRO HD2 H 3.520 0.000 1 7 2 2 PRO HD3 H 3.52 0.000 1 8 2 2 PRO CA C 63.330 0.000 1 9 2 2 PRO CB C 32.316 0.000 1 10 2 2 PRO CG C 26.979 0.000 1 11 2 2 PRO CD C 49.616 0.000 1 12 3 3 GLU H H 8.325 0.000 1 13 3 3 GLU HA H 4.707 0.000 1 14 3 3 GLU HB2 H 1.894 0.000 2 15 3 3 GLU HB3 H 1.860 0.000 2 16 3 3 GLU HG2 H 2.159 0.000 2 17 3 3 GLU HG3 H 1.927 0.000 2 18 3 3 GLU C C 173.173 0.000 1 19 3 3 GLU CA C 55.703 0.000 1 20 3 3 GLU CB C 30.905 0.000 1 21 3 3 GLU CG C 36.064 0.000 1 22 3 3 GLU N N 121.475 0.000 1 23 4 4 LEU H H 8.251 0.000 1 24 4 4 LEU HA H 4.411 0.000 1 25 4 4 LEU HB2 H 1.279 0.000 2 26 4 4 LEU HB3 H 1.216 0.000 2 27 4 4 LEU HG H 1.375 0.000 1 28 4 4 LEU HD1 H 0.698 0.000 2 29 4 4 LEU HD2 H 0.593 0.000 2 30 4 4 LEU C C 173.486 0.000 1 31 4 4 LEU CA C 54.229 0.000 1 32 4 4 LEU CB C 42.897 0.000 1 33 4 4 LEU CG C 27.480 0.000 1 34 4 4 LEU CD1 C 24.825 0.000 2 35 4 4 LEU CD2 C 23.561 0.000 2 36 4 4 LEU N N 125.104 0.000 1 37 5 5 TYR H H 7.956 0.000 1 38 5 5 TYR HA H 4.981 0.000 1 39 5 5 TYR HB2 H 2.735 0.000 2 40 5 5 TYR HB3 H 2.734 0.000 2 41 5 5 TYR HD1 H 6.949 0.000 1 42 5 5 TYR HE1 H 6.704 0.000 1 43 5 5 TYR C C 173.886 0.000 1 44 5 5 TYR CA C 56.844 0.000 1 45 5 5 TYR CB C 40.645 0.000 1 46 5 5 TYR CD1 C 133.170 0.000 1 47 5 5 TYR CE1 C 118.020 0.000 1 48 5 5 TYR N N 122.166 0.000 1 49 6 6 HIS H H 8.480 0.000 1 50 6 6 HIS HB2 H 2.795 0.000 2 51 6 6 HIS HB3 H 2.437 0.000 2 52 6 6 HIS HD2 H 6.189 0.000 1 53 6 6 HIS C C 173.911 0.000 1 54 6 6 HIS CA C 53.732 0.000 1 55 6 6 HIS CB C 30.943 0.000 1 56 6 6 HIS N N 123.912 0.000 1 57 7 7 TYR H H 8.647 0.000 1 58 7 7 TYR HA H 5.339 0.000 1 59 7 7 TYR HB2 H 2.932 0.000 2 60 7 7 TYR HB3 H 2.803 0.000 2 61 7 7 TYR HD1 H 6.997 0.000 1 62 7 7 TYR HE1 H 6.696 0.000 1 63 7 7 TYR C C 176.222 0.000 1 64 7 7 TYR CA C 56.912 0.000 1 65 7 7 TYR CB C 41.100 0.000 1 66 7 7 TYR CE1 C 117.876 0.000 1 67 7 7 TYR N N 125.099 0.000 1 68 8 8 GLN H H 8.162 0.000 1 69 8 8 GLN HA H 4.481 0.000 1 70 8 8 GLN HB2 H 1.965 0.000 2 71 8 8 GLN HB3 H 1.922 0.000 2 72 8 8 GLN HG2 H 2.126 0.000 2 73 8 8 GLN HG3 H 2.107 0.000 2 74 8 8 GLN C C 173.748 0.000 1 75 8 8 GLN CA C 54.924 0.000 1 76 8 8 GLN CB C 32.741 0.000 1 77 8 8 GLN CG C 33.723 0.000 1 78 8 8 GLN N N 125.402 0.000 1 79 9 9 GLU H H 8.477 0.000 1 80 9 9 GLU HA H 5.322 0.000 1 81 9 9 GLU HB2 H 1.944 0.000 1 82 9 9 GLU HG2 H 2.405 0.000 2 83 9 9 GLU HG3 H 2.204 0.000 2 84 9 9 GLU C C 175.652 0.000 1 85 9 9 GLU CA C 54.647 0.000 1 86 9 9 GLU CB C 31.823 0.000 1 87 9 9 GLU CG C 37.056 0.000 1 88 9 9 GLU N N 122.770 0.000 1 89 10 10 CYS H H 8.704 0.000 1 90 10 10 CYS HA H 4.968 0.000 1 91 10 10 CYS HB2 H 3.096 0.000 2 92 10 10 CYS HB3 H 2.846 0.000 2 93 10 10 CYS C C 172.910 0.000 1 94 10 10 CYS CA C 53.028 0.000 1 95 10 10 CYS CB C 44.200 0.000 1 96 10 10 CYS N N 117.273 0.000 1 97 11 11 VAL H H 8.721 0.000 1 98 11 11 VAL HA H 4.173 0.000 1 99 11 11 VAL HB H 1.897 0.000 1 100 11 11 VAL HG1 H 0.976 0.000 2 101 11 11 VAL HG2 H 0.927 0.000 2 102 11 11 VAL C C 176.686 0.000 1 103 11 11 VAL CA C 62.695 0.000 1 104 11 11 VAL CB C 31.866 0.000 1 105 11 11 VAL CG1 C 21.146 0.000 1 106 11 11 VAL CG2 C 21.957 0.000 1 107 11 11 VAL N N 121.291 0.000 1 108 12 12 ARG H H 8.885 0.000 1 109 12 12 ARG HA H 3.580 0.000 1 110 12 12 ARG HB2 H 1.788 0.000 2 111 12 12 ARG HB3 H 1.566 0.000 2 112 12 12 ARG HG2 H 1.577 0.000 1 113 12 12 ARG HD2 H 3.173 0.000 1 114 12 12 ARG C C 173.008 0.000 1 115 12 12 ARG CA C 58.561 0.000 1 116 12 12 ARG CB C 30.423 0.000 1 117 12 12 ARG CG C 30.281 0.000 1 118 12 12 ARG CD C 43.475 0.000 1 119 12 12 ARG N N 130.878 0.000 1 120 13 13 GLY H H 8.787 0.000 1 121 13 13 GLY HA2 H 3.572 0.000 2 122 13 13 GLY HA3 H 4.361 0.0 2 123 13 13 GLY C C 172.829 0.000 1 124 13 13 GLY CA C 45.397 0.000 1 125 13 13 GLY N N 112.532 0.000 1 126 14 14 THR H H 7.755 0.000 1 127 14 14 THR HA H 4.599 0.000 1 128 14 14 THR HB H 4.361 0.000 1 129 14 14 THR HG2 H 1.211 0.000 1 130 14 14 THR C C 174.140 0.000 1 131 14 14 THR CA C 61.473 0.000 1 132 14 14 THR CB C 71.745 0.000 1 133 14 14 THR CG2 C 21.796 0.000 1 134 14 14 THR N N 110.985 0.000 1 135 15 15 THR H H 8.561 0.000 1 136 15 15 THR HA H 4.466 0.000 1 137 15 15 THR HB H 3.884 0.000 1 138 15 15 THR HG2 H 0.990 0.000 1 139 15 15 THR C C 175.288 0.000 1 140 15 15 THR CA C 63.466 0.000 1 141 15 15 THR CB C 69.614 0.000 1 142 15 15 THR CG2 C 22.167 0.000 1 143 15 15 THR N N 117.581 0.000 1 144 16 16 VAL H H 9.230 0.000 1 145 16 16 VAL HA H 4.139 0.000 1 146 16 16 VAL HB H 1.899 0.000 1 147 16 16 VAL HG1 H 0.865 0.000 2 148 16 16 VAL HG2 H 0.767 0.000 2 149 16 16 VAL C C 175.075 0.000 1 150 16 16 VAL CA C 61.132 0.000 1 151 16 16 VAL CB C 33.618 0.000 1 152 16 16 VAL CG1 C 21.357 0.000 1 153 16 16 VAL CG2 C 20.934 0.000 1 154 16 16 VAL N N 129.031 0.000 1 155 17 17 LEU H H 8.060 0.000 1 156 17 17 LEU HA H 4.853 0.000 1 157 17 17 LEU HB2 H 1.462 0.000 2 158 17 17 LEU HB3 H 1.260 0.000 2 159 17 17 LEU HG H 1.387 0.000 1 160 17 17 LEU HD1 H 0.742 0.000 2 161 17 17 LEU HD2 H 0.692 0.000 2 162 17 17 LEU C C 175.701 0.000 1 163 17 17 LEU CA C 53.669 0.000 1 164 17 17 LEU CB C 43.641 0.000 1 165 17 17 LEU CG C 27.589 0.000 1 166 17 17 LEU CD1 C 24.941 0.000 2 167 17 17 LEU CD2 C 24.817 0.000 2 168 17 17 LEU N N 126.745 0.000 1 169 18 18 LEU H H 8.457 0.000 1 170 18 18 LEU HA H 4.425 0.000 1 171 18 18 LEU HB2 H 0.897 0.000 1 172 18 18 LEU HB3 H 0.309 0.000 1 173 18 18 LEU HG H 1.139 0.000 1 174 18 18 LEU HD1 H 0.696 0.000 2 175 18 18 LEU HD2 H 0.523 0.000 2 176 18 18 LEU C C 172.649 0.000 1 177 18 18 LEU CA C 53.178 0.000 1 178 18 18 LEU CB C 45.148 0.000 1 179 18 18 LEU CG C 27.267 0.000 1 180 18 18 LEU CD1 C 24.297 0.000 2 181 18 18 LEU CD2 C 26.000 0.000 2 182 18 18 LEU N N 125.763 0.000 1 183 19 19 LYS H H 7.927 0.000 1 184 19 19 LYS HA H 4.444 0.000 1 185 19 19 LYS HB2 H 1.663 0.000 2 186 19 19 LYS HB3 H 1.514 0.000 2 187 19 19 LYS HG2 H 1.389 0.000 1 188 19 19 LYS HD2 H 1.574 0.000 2 189 19 19 LYS HD3 H 1.662 0.000 2 190 19 19 LYS HE2 H 2.950 0.000 1 191 19 19 LYS C C 174.070 0.000 1 192 19 19 LYS CA C 54.996 0.000 1 193 19 19 LYS CB C 33.584 0.000 1 194 19 19 LYS CG C 24.760 0.000 1 195 19 19 LYS CD C 29.206 0.000 1 196 19 19 LYS CE C 42.246 0.000 1 197 19 19 LYS N N 119.441 0.000 1 198 20 20 GLU H H 8.567 0.000 1 199 20 20 GLU HA H 3.697 0.000 1 200 20 20 GLU HB2 H 1.744 0.000 1 201 20 20 GLU HG2 H 2.099 0.000 2 202 20 20 GLU HG3 H 1.998 0.000 2 203 20 20 GLU C C 171.987 0.000 1 204 20 20 GLU CA C 54.837 0.000 1 205 20 20 GLU CB C 28.935 0.000 1 206 20 20 GLU CG C 35.712 0.000 1 207 20 20 GLU N N 125.028 0.000 1 208 21 21 PRO HA H 4.125 0.000 1 209 21 21 PRO HB2 H 1.602 0.000 2 210 21 21 PRO HB3 H 0.677 0.000 2 211 21 21 PRO HG2 H 1.453 0.000 2 212 21 21 PRO HG3 H 1.613 0.000 2 213 21 21 PRO HD2 H 3.215 0.000 2 214 21 21 PRO HD3 H 2.311 0.000 2 215 21 21 PRO CA C 63.681 0.000 1 216 21 21 PRO CB C 30.588 0.000 1 217 21 21 PRO CG C 27.649 0.000 1 218 21 21 PRO CD C 49.460 0.000 1 219 22 22 CYS H H 6.814 0.000 1 220 22 22 CYS HA H 4.955 0.000 1 221 22 22 CYS HB2 H 3.740 0.000 2 222 22 22 CYS HB3 H 3.236 0.000 2 223 22 22 CYS C C 173.793 0.000 1 224 22 22 CYS CA C 52.146 0.000 1 225 22 22 CYS CB C 45.986 0.000 1 226 22 22 CYS N N 113.372 0.000 1 227 23 23 PRO HA H 4.414 0.000 1 228 23 23 PRO HB2 H 2.270 0.000 2 229 23 23 PRO HB3 H 1.957 0.000 2 230 23 23 PRO HG2 H 2.064 0.000 2 231 23 23 PRO HG3 H 1.960 0.000 2 232 23 23 PRO HD2 H 3.667 0.000 2 233 23 23 PRO HD3 H 3.707 0.000 2 234 23 23 PRO CA C 63.643 0.000 1 235 23 23 PRO CB C 31.902 0.000 1 236 23 23 PRO CG C 27.331 0.000 1 237 23 23 PRO CD C 50.442 0.000 1 238 24 24 SER H H 8.322 0.000 1 239 24 24 SER HA H 4.375 0.000 1 240 24 24 SER HB2 H 3.992 0.000 2 241 24 24 SER HB3 H 3.901 0.000 2 242 24 24 SER C C 172.059 0.000 1 243 24 24 SER CA C 58.227 0.000 1 244 24 24 SER CB C 62.962 0.000 1 245 24 24 SER N N 113.670 0.000 1 246 25 25 GLY H H 8.220 0.000 1 247 25 25 GLY HA2 H 3.777 0.000 2 248 25 25 GLY HA3 H 4.41 0.0 2 249 25 25 GLY C C 174.288 0.000 1 250 25 25 GLY CA C 45.879 0.000 1 251 25 25 GLY N N 109.287 0.000 1 252 26 26 THR H H 8.380 0.000 1 253 26 26 THR HA H 4.447 0.000 1 254 26 26 THR HB H 3.989 0.000 1 255 26 26 THR HG2 H 1.132 0.000 1 256 26 26 THR C C 175.809 0.000 1 257 26 26 THR CA C 61.435 0.000 1 258 26 26 THR CB C 70.903 0.000 1 259 26 26 THR CG2 C 21.648 0.000 1 260 26 26 THR N N 115.657 0.000 1 261 27 27 TYR H H 8.263 0.000 1 262 27 27 TYR HA H 4.097 0.000 1 263 27 27 TYR HB2 H 2.159 0.000 2 264 27 27 TYR HB3 H 1.982 0.000 2 265 27 27 TYR HD1 H 6.280 0.000 1 266 27 27 TYR HE1 H 6.150 0.000 1 267 27 27 TYR C C 175.577 0.000 1 268 27 27 TYR CA C 57.732 0.000 1 269 27 27 TYR CB C 39.148 0.000 1 270 27 27 TYR CD1 C 133.097 0.000 1 271 27 27 TYR CE1 C 118.490 0.000 1 272 27 27 TYR N N 127.889 0.000 1 273 28 28 GLU H H 8.296 0.000 1 274 28 28 GLU HA H 4.339 0.000 1 275 28 28 GLU HB2 H 1.764 0.000 2 276 28 28 GLU HB3 H 1.725 0.000 2 277 28 28 GLU HG2 H 2.037 0.000 2 278 28 28 GLU HG3 H 1.959 0.000 2 279 28 28 GLU C C 174.176 0.000 1 280 28 28 GLU CA C 54.736 0.000 1 281 28 28 GLU CB C 31.705 0.000 1 282 28 28 GLU CG C 35.585 0.000 1 283 28 28 GLU N N 127.843 0.000 1 284 29 29 GLY H H 7.658 0.000 1 285 29 29 GLY HA2 H 3.846 0.000 2 286 29 29 GLY HA3 H 4.078 0.0 2 287 29 29 GLY C C 174.009 0.000 1 288 29 29 GLY CA C 45.335 0.000 1 289 29 29 GLY N N 111.006 0.000 1 290 30 30 ASN H H 8.499 0.000 1 291 30 30 ASN HA H 4.830 0.000 1 292 30 30 ASN HB2 H 2.839 0.000 1 293 30 30 ASN CA C 53.816 0.000 1 294 30 30 ASN CB C 39.477 0.000 1 295 30 30 ASN N N 117.091 0.000 1 296 31 31 SER H H 8.001 0.000 1 297 31 31 SER HA H 4.757 0.000 1 298 31 31 SER HB2 H 3.793 0.000 2 299 31 31 SER HB3 H 3.684 0.000 2 300 31 31 SER C C 172.952 0.000 1 301 31 31 SER CA C 57.000 0.000 1 302 31 31 SER CB C 63.414 0.000 1 303 31 31 SER N N 116.506 0.000 1 304 32 32 PRO HA H 4.302 0.000 1 305 32 32 PRO HB2 H 2.154 0.000 2 306 32 32 PRO HB3 H 1.663 0.000 2 307 32 32 PRO HG2 H 1.924 0.000 1 308 32 32 PRO HD2 H 3.583 0.000 2 309 32 32 PRO HD3 H 3.825 0.000 2 310 32 32 PRO CA C 63.474 0.000 1 311 32 32 PRO CB C 32.026 0.000 1 312 32 32 PRO CG C 27.331 0.000 1 313 32 32 PRO CD C 50.776 0.000 1 314 33 33 PHE H H 7.868 0.000 1 315 33 33 PHE HA H 4.468 0.000 1 316 33 33 PHE HB2 H 2.344 0.000 1 317 33 33 PHE HD1 H 6.656 0.000 1 318 33 33 PHE CA C 56.031 0.000 1 319 33 33 PHE CB C 41.028 0.000 1 320 33 33 PHE N N 122.111 0.000 1 321 34 34 HIS H H 8.356 0.000 1 322 34 34 HIS HA H 5.009 0.000 1 323 34 34 HIS HB2 H 2.998 0.000 2 324 34 34 HIS HB3 H 3.117 0.000 2 325 34 34 HIS C C 174.516 0.000 1 326 34 34 HIS CA C 52.013 0.000 1 327 34 34 HIS CB C 29.770 0.000 1 328 34 34 HIS N N 122.357 0.000 1 329 35 35 PRO HA H 4.367 0.000 1 330 35 35 PRO HB2 H 2.210 0.000 2 331 35 35 PRO HB3 H 1.982 0.000 2 332 35 35 PRO HG2 H 2.007 0.000 2 333 35 35 PRO HG3 H 1.882 0.000 2 334 35 35 PRO HD2 H 3.579 0.000 2 335 35 35 PRO HD3 H 3.123 0.000 2 336 35 35 PRO CA C 63.170 0.000 1 337 35 35 PRO CB C 32.507 0.000 1 338 35 35 PRO CG C 26.760 0.000 1 339 35 35 PRO CD C 50.781 0.000 1 340 36 36 LEU H H 8.353 0.000 1 341 36 36 LEU HA H 4.604 0.000 1 342 36 36 LEU HB2 H 1.568 0.000 2 343 36 36 LEU HB3 H 1.381 0.000 2 344 36 36 LEU HG H 1.504 0.000 1 345 36 36 LEU HD1 H 0.747 0.000 2 346 36 36 LEU HD2 H 0.698 0.000 2 347 36 36 LEU C C 172.702 0.000 1 348 36 36 LEU CA C 53.369 0.000 1 349 36 36 LEU CB C 45.250 0.000 1 350 36 36 LEU CG C 26.950 0.000 1 351 36 36 LEU CD1 C 23.151 0.000 2 352 36 36 LEU CD2 C 26.462 0.000 2 353 36 36 LEU N N 122.829 0.000 1 354 37 37 ALA H H 7.761 0.000 1 355 37 37 ALA HA H 4.225 0.000 1 356 37 37 ALA HB H 1.346 0.000 1 357 37 37 ALA C C 172.591 0.000 1 358 37 37 ALA CA C 52.685 0.000 1 359 37 37 ALA CB C 19.374 0.000 1 360 37 37 ALA N N 120.577 0.000 1 361 38 38 ASP H H 8.589 0.000 1 362 38 38 ASP HA H 4.254 0.000 1 363 38 38 ASP HB2 H 2.787 0.000 2 364 38 38 ASP HB3 H 2.569 0.000 2 365 38 38 ASP C C 171.467 0.000 1 366 38 38 ASP CA C 55.065 0.000 1 367 38 38 ASP CB C 39.540 0.000 1 368 38 38 ASP N N 115.652 0.000 1 369 39 39 ASN H H 8.550 0.000 1 370 39 39 ASN HA H 4.389 0.000 1 371 39 39 ASN HB2 H 2.951 0.000 2 372 39 39 ASN HB3 H 2.851 0.000 2 373 39 39 ASN C C 173.312 0.000 1 374 39 39 ASN CA C 54.762 0.000 1 375 39 39 ASN CB C 37.462 0.000 1 376 39 39 ASN N N 111.346 0.000 1 377 40 40 LYS H H 7.031 0.000 1 378 40 40 LYS HA H 5.135 0.000 1 379 40 40 LYS HB2 H 1.575 0.000 2 380 40 40 LYS HG2 H 1.414 0.000 2 381 40 40 LYS HG3 H 1.152 0.000 1 382 40 40 LYS HD2 H 1.502 0.000 1 383 40 40 LYS HE2 H 2.831 0.000 2 384 40 40 LYS HE3 H 2.879 0.000 2 385 40 40 LYS C C 174.829 0.000 1 386 40 40 LYS CA C 55.069 0.000 1 387 40 40 LYS CB C 36.334 0.000 1 388 40 40 LYS CG C 25.363 0.000 1 389 40 40 LYS CD C 29.490 0.000 1 390 40 40 LYS CE C 42.188 0.000 1 391 40 40 LYS N N 116.464 0.000 1 392 41 41 PHE H H 8.914 0.000 1 393 41 41 PHE HA H 4.908 0.000 1 394 41 41 PHE HB2 H 2.845 0.000 2 395 41 41 PHE HB3 H 2.431 0.000 2 396 41 41 PHE HD1 H 6.687 0.000 1 397 41 41 PHE HE1 H 6.654 0.000 1 398 41 41 PHE C C 173.867 0.000 1 399 41 41 PHE CA C 56.406 0.000 1 400 41 41 PHE CB C 41.503 0.000 1 401 41 41 PHE CD1 C 132.424 0.000 1 402 41 41 PHE CE1 C 130.847 0.000 1 403 41 41 PHE N N 117.268 0.000 1 404 42 42 ALA H H 8.310 0.000 1 405 42 42 ALA HA H 5.488 0.000 1 406 42 42 ALA HB H 1.113 0.000 1 407 42 42 ALA C C 177.241 0.000 1 408 42 42 ALA CA C 49.885 0.000 1 409 42 42 ALA CB C 22.940 0.000 1 410 42 42 ALA N N 121.624 0.000 1 411 43 43 LEU H H 8.512 0.000 1 412 43 43 LEU HA H 4.678 0.000 1 413 43 43 LEU HB2 H 1.575 0.000 2 414 43 43 LEU HB3 H 1.356 0.000 2 415 43 43 LEU HG H 1.425 0.000 1 416 43 43 LEU HD1 H 0.590 0.000 2 417 43 43 LEU HD2 H 0.541 0.000 2 418 43 43 LEU C C 172.000 0.000 1 419 43 43 LEU CA C 54.305 0.000 1 420 43 43 LEU CB C 45.587 0.000 1 421 43 43 LEU CG C 27.209 0.000 1 422 43 43 LEU CD1 C 25.383 0.000 2 423 43 43 LEU CD2 C 26.562 0.000 2 424 43 43 LEU N N 119.665 0.000 1 425 44 44 THR H H 8.448 0.000 1 426 44 44 THR HA H 4.271 0.000 1 427 44 44 THR HB H 3.865 0.000 1 428 44 44 THR HG2 H 1.087 0.000 1 429 44 44 THR C C 172.938 0.000 1 430 44 44 THR CA C 63.570 0.000 1 431 44 44 THR CB C 69.048 0.000 1 432 44 44 THR CG2 C 22.093 0.000 1 433 44 44 THR N N 118.275 0.000 1 434 45 45 CYS H H 9.100 0.000 1 435 45 45 CYS HA H 4.137 0.000 1 436 45 45 CYS HB2 H 3.133 0.000 2 437 45 45 CYS HB3 H 2.737 0.000 2 438 45 45 CYS C C 174.434 0.000 1 439 45 45 CYS CA C 58.558 0.000 1 440 45 45 CYS CB C 40.507 0.000 1 441 45 45 CYS N N 123.279 0.000 1 442 46 46 THR H H 7.431 0.000 1 443 46 46 THR HA H 4.197 0.000 1 444 46 46 THR HB H 4.091 0.000 1 445 46 46 THR HG2 H 1.087 0.000 1 446 46 46 THR C C 175.381 0.000 1 447 46 46 THR CA C 60.341 0.000 1 448 46 46 THR CB C 70.699 0.000 1 449 46 46 THR CG2 C 20.685 0.000 1 450 46 46 THR N N 125.169 0.000 1 451 47 47 SER H H 8.243 0.000 1 452 47 47 SER HA H 5.097 0.000 1 453 47 47 SER HB2 H 4.089 0.000 2 454 47 47 SER HB3 H 4.043 0.000 2 455 47 47 SER C C 177.177 0.000 1 456 47 47 SER CA C 58.661 0.000 1 457 47 47 SER CB C 62.617 0.000 1 458 47 47 SER N N 118.143 0.000 1 459 48 48 THR H H 8.430 0.000 1 460 48 48 THR HA H 4.837 0.000 1 461 48 48 THR HB H 4.201 0.000 1 462 48 48 THR HG2 H 1.212 0.000 1 463 48 48 THR C C 174.743 0.000 1 464 48 48 THR CA C 60.736 0.000 1 465 48 48 THR CB C 68.647 0.000 1 466 48 48 THR CG2 C 18.684 0.000 1 467 48 48 THR N N 121.993 0.000 1 468 49 49 HIS H H 8.166 0.000 1 469 49 49 HIS HA H 5.841 0.000 1 470 49 49 HIS HB2 H 3.276 0.000 1 471 49 49 HIS C C 177.761 0.000 1 472 49 49 HIS CA C 54.261 0.000 1 473 49 49 HIS CB C 32.602 0.000 1 474 49 49 HIS N N 119.418 0.000 1 475 50 50 PHE H H 8.669 0.000 1 476 50 50 PHE HA H 4.980 0.000 1 477 50 50 PHE HB2 H 3.350 0.000 2 478 50 50 PHE HB3 H 3.024 0.000 2 479 50 50 PHE HD1 H 6.813 0.000 1 480 50 50 PHE HE1 H 6.723 0.000 1 481 50 50 PHE HZ H 6.614 0.000 1 482 50 50 PHE C C 175.134 0.000 1 483 50 50 PHE CA C 56.788 0.000 1 484 50 50 PHE CB C 40.332 0.000 1 485 50 50 PHE CD1 C 132.360 0.000 1 486 50 50 PHE CE1 C 130.949 0.000 1 487 50 50 PHE CZ C 129.346 0.000 1 488 50 50 PHE N N 118.476 0.000 1 489 51 51 ALA H H 8.787 0.000 1 490 51 51 ALA HA H 5.775 0.000 1 491 51 51 ALA HB H 1.402 0.000 1 492 51 51 ALA C C 176.753 0.000 1 493 51 51 ALA CA C 50.831 0.000 1 494 51 51 ALA CB C 23.462 0.000 1 495 51 51 ALA N N 121.732 0.000 1 496 52 52 PHE H H 9.343 0.000 1 497 52 52 PHE HA H 5.171 0.000 1 498 52 52 PHE HB2 H 3.000 0.000 2 499 52 52 PHE HB3 H 2.785 0.000 2 500 52 52 PHE HD1 H 6.912 0.000 1 501 52 52 PHE HE1 H 6.463 0.000 1 502 52 52 PHE C C 173.290 0.000 1 503 52 52 PHE CA C 57.341 0.000 1 504 52 52 PHE CB C 44.485 0.000 1 505 52 52 PHE CD1 C 131.325 0.000 1 506 52 52 PHE CE1 C 129.638 0.000 1 507 52 52 PHE N N 118.712 0.000 1 508 53 53 ALA H H 8.815 0.000 1 509 53 53 ALA HA H 4.937 0.000 1 510 53 53 ALA HB H 1.357 0.000 1 511 53 53 ALA C C 174.400 0.000 1 512 53 53 ALA CA C 51.067 0.000 1 513 53 53 ALA CB C 19.962 0.000 1 514 53 53 ALA N N 127.318 0.000 1 515 54 54 CYS H H 8.709 0.000 1 516 54 54 CYS HA H 5.014 0.000 1 517 54 54 CYS HB2 H 3.472 0.000 1 518 54 54 CYS C C 171.432 0.000 1 519 54 54 CYS CA C 55.069 0.000 1 520 54 54 CYS CB C 42.870 0.000 1 521 54 54 CYS N N 121.973 0.000 1 522 55 55 ALA H H 8.795 0.000 1 523 55 55 ALA HA H 4.170 0.000 1 524 55 55 ALA HB H 1.478 0.000 1 525 55 55 ALA C C 171.948 0.000 1 526 55 55 ALA CA C 55.069 0.000 1 527 55 55 ALA CB C 18.360 0.000 1 528 55 55 ALA N N 126.200 0.000 1 529 56 56 ASP H H 7.834 0.000 1 530 56 56 ASP HA H 4.474 0.000 1 531 56 56 ASP HB2 H 3.091 0.000 2 532 56 56 ASP HB3 H 2.620 0.000 2 533 56 56 ASP C C 171.008 0.000 1 534 56 56 ASP CA C 53.710 0.000 1 535 56 56 ASP CB C 40.058 0.000 1 536 56 56 ASP N N 114.651 0.000 1 537 57 57 GLY H H 7.996 0.000 1 538 57 57 GLY HA2 H 3.688 0.000 2 539 57 57 GLY HA3 H 4.396 0.0 2 540 57 57 GLY C C 171.887 0.000 1 541 57 57 GLY CA C 45.108 0.000 1 542 57 57 GLY N N 108.037 0.000 1 543 58 58 THR H H 8.068 0.000 1 544 58 58 THR HA H 4.218 0.000 1 545 58 58 THR HB H 3.999 0.000 1 546 58 58 THR HG2 H 1.030 0.000 1 547 58 58 THR C C 173.766 0.000 1 548 58 58 THR CA C 63.598 0.000 1 549 58 58 THR CB C 69.859 0.000 1 550 58 58 THR CG2 C 22.093 0.000 1 551 58 58 THR N N 116.932 0.000 1 552 59 59 ARG H H 8.305 0.000 1 553 59 59 ARG HA H 5.197 0.000 1 554 59 59 ARG HB2 H 1.733 0.000 2 555 59 59 ARG HB3 H 1.663 0.000 2 556 59 59 ARG HG2 H 1.543 0.000 2 557 59 59 ARG HG3 H 1.428 0.000 2 558 59 59 ARG HD2 H 3.178 0.000 2 559 59 59 ARG HD3 H 3.098 0.000 2 560 59 59 ARG C C 175.458 0.000 1 561 59 59 ARG CA C 55.294 0.000 1 562 59 59 ARG CB C 33.421 0.000 1 563 59 59 ARG CG C 28.236 0.000 1 564 59 59 ARG CD C 43.394 0.000 1 565 59 59 ARG N N 124.848 0.000 1 566 60 60 HIS H H 9.134 0.000 1 567 60 60 HIS HA H 5.204 0.000 1 568 60 60 HIS HB2 H 3.293 0.000 2 569 60 60 HIS HB3 H 2.949 0.000 2 570 60 60 HIS HD2 H 7.048 0.000 1 571 60 60 HIS C C 174.198 0.000 1 572 60 60 HIS CA C 55.274 0.000 1 573 60 60 HIS CB C 35.146 0.000 1 574 60 60 HIS N N 124.779 0.000 1 575 61 61 THR H H 9.049 0.000 1 576 61 61 THR HA H 4.861 0.000 1 577 61 61 THR HB H 3.921 0.000 1 578 61 61 THR HG2 H 1.176 0.000 1 579 61 61 THR C C 173.697 0.000 1 580 61 61 THR CA C 61.987 0.000 1 581 61 61 THR CB C 70.387 0.000 1 582 61 61 THR CG2 C 22.241 0.000 1 583 61 61 THR N N 119.630 0.000 1 584 62 62 TYR H H 9.213 0.000 1 585 62 62 TYR HA H 4.987 0.000 1 586 62 62 TYR HB2 H 1.802 0.000 2 587 62 62 TYR HB3 H 1.183 0.000 2 588 62 62 TYR HD1 H 6.694 0.000 1 589 62 62 TYR HE1 H 6.452 0.000 1 590 62 62 TYR C C 176.160 0.000 1 591 62 62 TYR CA C 56.445 0.000 1 592 62 62 TYR CB C 41.309 0.000 1 593 62 62 TYR CD1 C 133.425 0.000 1 594 62 62 TYR CE1 C 117.310 0.000 1 595 62 62 TYR N N 124.516 0.000 1 596 63 63 GLN H H 8.395 0.000 1 597 63 63 GLN HA H 4.854 0.000 1 598 63 63 GLN HB2 H 2.204 0.000 2 599 63 63 GLN HB3 H 2.070 0.000 2 600 63 63 GLN HG2 H 2.244 0.000 1 601 63 63 GLN C C 173.857 0.000 1 602 63 63 GLN CA C 54.785 0.000 1 603 63 63 GLN CB C 31.658 0.000 1 604 63 63 GLN CG C 33.934 0.000 1 605 63 63 GLN N N 120.542 0.000 1 606 64 64 LEU H H 8.699 0.000 1 607 64 64 LEU HA H 5.361 0.000 1 608 64 64 LEU HB2 H 1.914 0.000 2 609 64 64 LEU HB3 H 1.749 0.000 2 610 64 64 LEU HG H 1.751 0.000 1 611 64 64 LEU HD1 H 0.948 0.000 2 612 64 64 LEU HD2 H 0.926 0.000 2 613 64 64 LEU C C 175.003 0.000 1 614 64 64 LEU CA C 53.136 0.000 1 615 64 64 LEU CB C 44.439 0.000 1 616 64 64 LEU CG C 28.156 0.000 1 617 64 64 LEU CD1 C 25.169 0.000 2 618 64 64 LEU CD2 C 24.982 0.000 2 619 64 64 LEU N N 126.058 0.000 1 620 65 65 ARG H H 8.415 0.000 1 621 65 65 ARG HA H 4.717 0.000 1 622 65 65 ARG HB2 H 1.816 0.000 2 623 65 65 ARG HB3 H 1.696 0.000 2 624 65 65 ARG HG2 H 1.660 0.000 2 625 65 65 ARG HG3 H 1.535 0.000 2 626 65 65 ARG HD2 H 3.267 0.000 1 627 65 65 ARG C C 171.894 0.000 1 628 65 65 ARG CA C 54.668 0.000 1 629 65 65 ARG CB C 32.877 0.000 1 630 65 65 ARG CG C 27.384 0.000 1 631 65 65 ARG CD C 43.458 0.000 1 632 65 65 ARG N N 125.258 0.000 1 633 66 66 ALA H H 8.174 0.000 1 634 66 66 ALA HA H 4.781 0.000 1 635 66 66 ALA HB H 1.102 0.000 1 636 66 66 ALA C C 174.900 0.000 1 637 66 66 ALA CA C 51.068 0.000 1 638 66 66 ALA CB C 20.794 0.000 1 639 66 66 ALA N N 128.485 0.000 1 640 67 67 ARG H H 9.065 0.000 1 641 67 67 ARG HA H 4.672 0.000 1 642 67 67 ARG HB2 H 1.872 0.000 2 643 67 67 ARG HB3 H 1.716 0.000 2 644 67 67 ARG HG2 H 1.588 0.000 1 645 67 67 ARG HD2 H 3.115 0.000 1 646 67 67 ARG C C 171.242 0.000 1 647 67 67 ARG CA C 54.449 0.000 1 648 67 67 ARG CB C 32.810 0.000 1 649 67 67 ARG CG C 26.681 0.000 1 650 67 67 ARG CD C 43.352 0.000 1 651 67 67 ARG N N 122.297 0.000 1 652 68 68 SER H H 8.634 0.000 1 653 68 68 SER HA H 4.632 0.000 1 654 68 68 SER HB2 H 3.889 0.000 2 655 68 68 SER HB3 H 3.844 0.000 2 656 68 68 SER CA C 58.331 0.000 1 657 68 68 SER CB C 64.114 0.000 1 658 68 68 SER N N 118.050 0.000 1 659 69 69 VAL H H 8.106 0.000 1 660 69 69 VAL HA H 4.194 0.000 1 661 69 69 VAL HB H 2.069 0.000 1 662 69 69 VAL HG1 H 0.913 0.0 1 663 69 69 VAL HG2 H 0.913 0.0 1 664 69 69 VAL C C 174.707 0.000 1 665 69 69 VAL CA C 61.898 0.000 1 666 69 69 VAL CB C 33.465 0.000 1 667 69 69 VAL CG1 C 21.216 0.000 1 668 69 69 VAL CG2 C 20.511 0.000 1 669 69 69 VAL N N 120.152 0.000 1 670 70 70 SER H H 8.229 0.000 1 671 70 70 SER HA H 4.734 0.000 1 672 70 70 SER HB2 H 3.855 0.000 2 673 70 70 SER HB3 H 3.820 0.000 2 674 70 70 SER C C 173.330 0.000 1 675 70 70 SER CA C 56.254 0.000 1 676 70 70 SER CB C 63.790 0.000 1 677 70 70 SER N N 119.910 0.000 1 678 71 71 PRO HA H 4.383 0.000 1 679 71 71 PRO HB2 H 2.273 0.000 2 680 71 71 PRO HB3 H 1.896 0.000 2 681 71 71 PRO HG2 H 1.982 0.000 1 682 71 71 PRO HD2 H 3.803 0.000 2 683 71 71 PRO HD3 H 3.741 0.000 2 684 71 71 PRO CA C 63.627 0.000 1 685 71 71 PRO CB C 32.214 0.000 1 686 71 71 PRO CG C 27.191 0.000 1 687 71 71 PRO CD C 50.830 0.000 1 688 72 72 LYS H H 8.042 0.000 1 689 72 72 LYS HA H 4.200 0.000 1 690 72 72 LYS HB2 H 1.731 0.000 2 691 72 72 LYS HB3 H 1.658 0.000 2 692 72 72 LYS HG2 H 1.384 0.000 2 693 72 72 LYS HG3 H 1.326 0.000 2 694 72 72 LYS HD2 H 1.648 0.000 2 695 72 72 LYS HD3 H 1.586 0.000 2 696 72 72 LYS HZ H 2.957 0.000 1 697 72 72 LYS C C 172.002 0.000 1 698 72 72 LYS CA C 56.530 0.000 1 699 72 72 LYS CB C 32.922 0.000 1 700 72 72 LYS CG C 24.820 0.000 1 701 72 72 LYS CD C 29.047 0.000 1 702 72 72 LYS CE C 42.186 0.000 1 703 72 72 LYS N N 119.570 0.000 1 704 73 73 LEU H H 7.854 0.000 1 705 73 73 LEU HA H 4.273 0.000 1 706 73 73 LEU HB2 H 1.512 0.000 2 707 73 73 LEU HB3 H 1.438 0.000 2 708 73 73 LEU HG H 1.456 0.000 1 709 73 73 LEU HD1 H 0.763 0.000 2 710 73 73 LEU HD2 H 0.828 0.000 2 711 73 73 LEU C C 172.661 0.000 1 712 73 73 LEU CA C 55.193 0.000 1 713 73 73 LEU CB C 42.779 0.000 1 714 73 73 LEU CG C 26.887 0.000 1 715 73 73 LEU CD1 C 23.632 0.000 2 716 73 73 LEU CD2 C 24.918 0.000 2 717 73 73 LEU N N 121.892 0.000 1 718 74 74 PHE H H 8.016 0.000 1 719 74 74 PHE HA H 4.627 0.000 1 720 74 74 PHE HB2 H 3.095 0.000 2 721 74 74 PHE HB3 H 2.984 0.000 2 722 74 74 PHE HD1 H 7.194 0.000 1 723 74 74 PHE HE1 H 7.304 0.000 1 724 74 74 PHE HZ H 7.269 0.000 1 725 74 74 PHE C C 172.268 0.000 1 726 74 74 PHE CA C 57.522 0.000 1 727 74 74 PHE CB C 39.564 0.000 1 728 74 74 PHE CD1 C 131.930 0.000 1 729 74 74 PHE CE1 C 131.410 0.000 1 730 74 74 PHE CZ C 129.820 0.000 1 731 74 74 PHE N N 120.531 0.000 1 732 75 75 ILE H H 7.862 0.000 1 733 75 75 ILE HA H 4.123 0.000 1 734 75 75 ILE HB H 1.773 0.000 1 735 75 75 ILE HG12 H 1.385 0.000 2 736 75 75 ILE HG13 H 1.101 0.000 2 737 75 75 ILE HG2 H 0.833 0.0 1 738 75 75 ILE HD1 H 0.809 0.000 1 739 75 75 ILE C C 173.646 0.000 1 740 75 75 ILE CA C 60.933 0.000 1 741 75 75 ILE CB C 39.177 0.000 1 742 75 75 ILE CG1 C 27.204 0.000 1 743 75 75 ILE CG2 C 17.472 0.000 1 744 75 75 ILE CD1 C 12.837 0.000 1 745 75 75 ILE N N 122.275 0.000 1 746 76 76 ARG H H 8.244 0.000 1 747 76 76 ARG HA H 4.288 0.000 1 748 76 76 ARG HB2 H 1.876 0.000 2 749 76 76 ARG HB3 H 1.741 0.000 2 750 76 76 ARG HG2 H 1.628 0.000 2 751 76 76 ARG HG3 H 1.598 0.000 2 752 76 76 ARG HD2 H 3.204 0.000 1 753 76 76 ARG C C 173.175 0.000 1 754 76 76 ARG CA C 56.184 0.000 1 755 76 76 ARG CB C 30.880 0.000 1 756 76 76 ARG CG C 27.331 0.000 1 757 76 76 ARG CD C 43.394 0.000 1 758 76 76 ARG N N 124.492 0.000 1 759 77 77 GLN H H 8.420 0.000 1 760 77 77 GLN HA H 4.231 0.000 1 761 77 77 GLN HB2 H 2.063 0.000 2 762 77 77 GLN HB3 H 1.965 0.000 2 763 77 77 GLN HG2 H 2.336 0.000 1 764 77 77 GLN C C 172.603 0.000 1 765 77 77 GLN CA C 56.746 0.000 1 766 77 77 GLN CB C 29.386 0.000 1 767 77 77 GLN CG C 33.807 0.000 1 768 77 77 GLN N N 122.225 0.000 1 769 78 78 GLU H H 8.593 0.000 1 770 78 78 GLU HA H 4.242 0.000 1 771 78 78 GLU HB2 H 2.047 0.000 2 772 78 78 GLU HB3 H 1.924 0.000 2 773 78 78 GLU HG2 H 2.247 0.000 1 774 78 78 GLU C C 172.704 0.000 1 775 78 78 GLU CA C 57.282 0.000 1 776 78 78 GLU CB C 30.153 0.000 1 777 78 78 GLU CG C 36.220 0.000 1 778 78 78 GLU N N 120.918 0.000 1 779 79 79 GLU H H 8.213 0.000 1 780 79 79 GLU HA H 4.289 0.000 1 781 79 79 GLU HB2 H 2.070 0.000 2 782 79 79 GLU HB3 H 1.957 0.000 2 783 79 79 GLU HG2 H 2.236 0.000 1 784 79 79 GLU C C 172.257 0.000 1 785 79 79 GLU CA C 56.833 0.000 1 786 79 79 GLU CB C 30.422 0.000 1 787 79 79 GLU CG C 36.347 0.000 1 788 79 79 GLU N N 121.010 0.000 1 789 80 80 VAL H H 7.939 0.000 1 790 80 80 VAL HA H 4.052 0.000 1 791 80 80 VAL HB H 2.054 0.000 1 792 80 80 VAL HG1 H 0.894 0.0 1 793 80 80 VAL HG2 H 0.894 0.0 1 794 80 80 VAL C C 172.246 0.000 1 795 80 80 VAL CA C 62.682 0.000 1 796 80 80 VAL CB C 32.820 0.000 1 797 80 80 VAL CG1 C 20.722 0.000 1 798 80 80 VAL N N 120.495 0.000 1 799 81 81 GLN H H 8.283 0.000 1 800 81 81 GLN HA H 4.319 0.000 1 801 81 81 GLN HB2 H 2.075 0.000 2 802 81 81 GLN HB3 H 1.974 0.000 2 803 81 81 GLN HG2 H 2.337 0.000 1 804 81 81 GLN C C 172.614 0.000 1 805 81 81 GLN CA C 56.126 0.000 1 806 81 81 GLN CB C 29.418 0.000 1 807 81 81 GLN CG C 33.807 0.000 1 808 81 81 GLN N N 123.405 0.000 1 809 82 82 GLN H H 8.246 0.000 1 810 82 82 GLN HA H 4.259 0.000 1 811 82 82 GLN HB2 H 2.032 0.000 2 812 82 82 GLN HB3 H 1.955 0.000 2 813 82 82 GLN HG2 H 2.329 0.000 1 814 82 82 GLN C C 172.849 0.000 1 815 82 82 GLN CA C 56.340 0.000 1 816 82 82 GLN CB C 29.681 0.000 1 817 82 82 GLN N N 121.239 0.000 1 818 83 83 GLU H H 8.365 0.000 1 819 83 83 GLU HA H 4.229 0.000 1 820 83 83 GLU HB2 H 1.943 0.000 2 821 83 83 GLU HB3 H 1.896 0.000 2 822 83 83 GLU HG2 H 2.212 0.000 1 823 83 83 GLU C C 172.801 0.000 1 824 83 83 GLU CA C 56.840 0.000 1 825 83 83 GLU CB C 30.114 0.000 1 826 83 83 GLU CG C 36.220 0.000 1 827 83 83 GLU N N 121.572 0.000 1 828 84 84 LEU H H 8.020 0.000 1 829 84 84 LEU HA H 4.219 0.000 1 830 84 84 LEU HB2 H 1.464 0.000 2 831 84 84 LEU HB3 H 1.356 0.000 2 832 84 84 LEU HG H 1.895 0.000 1 833 84 84 LEU HD1 H 0.867 0.000 2 834 84 84 LEU HD2 H 0.762 0.000 2 835 84 84 LEU C C 172.514 0.000 1 836 84 84 LEU CA C 55.492 0.000 1 837 84 84 LEU CB C 42.580 0.000 1 838 84 84 LEU CD1 C 21.363 0.000 2 839 84 84 LEU CD2 C 21.045 0.000 2 840 84 84 LEU N N 122.274 0.000 1 841 85 85 TYR H H 7.908 0.000 1 842 85 85 TYR HA H 4.616 0.000 1 843 85 85 TYR HB2 H 3.090 0.000 2 844 85 85 TYR HB3 H 2.899 0.000 2 845 85 85 TYR HD1 H 7.079 0.000 1 846 85 85 TYR HE1 H 6.776 0.000 1 847 85 85 TYR C C 171.882 0.000 1 848 85 85 TYR CA C 57.582 0.000 1 849 85 85 TYR CB C 38.904 0.000 1 850 85 85 TYR CD1 C 133.260 0.000 1 851 85 85 TYR CE1 C 118.302 0.000 1 852 85 85 TYR N N 119.482 0.000 1 853 86 86 SER H H 8.022 0.000 1 854 86 86 SER HA H 4.422 0.000 1 855 86 86 SER HB2 H 3.808 0.000 1 856 86 86 SER C C 173.161 0.000 1 857 86 86 SER CA C 58.282 0.000 1 858 86 86 SER CB C 64.102 0.000 1 859 86 86 SER N N 117.213 0.000 1 860 87 87 ARG H H 7.795 0.000 1 861 87 87 ARG HA H 4.168 0.000 1 862 87 87 ARG HB2 H 1.834 0.000 2 863 87 87 ARG HB3 H 1.692 0.000 2 864 87 87 ARG HG2 H 1.568 0.000 1 865 87 87 ARG HD2 H 3.166 0.000 1 866 87 87 ARG C C 175.489 0.000 1 867 87 87 ARG CA C 57.577 0.000 1 868 87 87 ARG CB C 31.689 0.000 1 869 87 87 ARG CG C 27.137 0.000 1 870 87 87 ARG CD C 43.394 0.000 1 871 87 87 ARG N N 127.755 0.000 1 stop_ save_