data_7075 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of conserved hypothetical protein pa2412 ; _BMRB_accession_number 7075 _BMRB_flat_file_name bmr7075.str _Entry_type original _Submission_date 2006-04-17 _Accession_date 2006-04-18 _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 Lemak Alexander . . 2 Yee Adelinda . . 3 Lukin Jonathan . . 4 Semesi Anthony . . 5 Arrowsmith Cheryl H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 389 "13C chemical shifts" 285 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-20 original author . stop_ _Original_release_date 2006-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of pa2412 protein determined using ABACUS protocol' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lemak Alexander . . 2 Lukin Jonathan . . 3 Yee Adelinda . . 4 Semesi Anthony . . 5 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'conserved hypothetical protein pa2412' stop_ save_ ################################## # Molecular system description # ################################## save_system_pa2412 _Saveframe_category molecular_system _Mol_system_name 'conserved hypothetical protein pa2412' _Abbreviation_common pa2412 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pa2412 $pa2412 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'conserved hypothetical protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pa2412 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'conserved hypothetical protein pa2412' _Abbreviation_common pa2412 _Molecular_mass 8443 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MTSVFDRDDIQFQVVVNHEE QYSIWPEYKEIPQGWRAAGK SGLKKDCLAYIEEVWTDMRP LSLRQHMDKAAG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 SER 4 VAL 5 PHE 6 ASP 7 ARG 8 ASP 9 ASP 10 ILE 11 GLN 12 PHE 13 GLN 14 VAL 15 VAL 16 VAL 17 ASN 18 HIS 19 GLU 20 GLU 21 GLN 22 TYR 23 SER 24 ILE 25 TRP 26 PRO 27 GLU 28 TYR 29 LYS 30 GLU 31 ILE 32 PRO 33 GLN 34 GLY 35 TRP 36 ARG 37 ALA 38 ALA 39 GLY 40 LYS 41 SER 42 GLY 43 LEU 44 LYS 45 LYS 46 ASP 47 CYS 48 LEU 49 ALA 50 TYR 51 ILE 52 GLU 53 GLU 54 VAL 55 TRP 56 THR 57 ASP 58 MET 59 ARG 60 PRO 61 LEU 62 SER 63 LEU 64 ARG 65 GLN 66 HIS 67 MET 68 ASP 69 LYS 70 ALA 71 ALA 72 GLY 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 2GPF "Solution Nmr Structure Of Protein Pa22412 From Pseudomonas Aeruginosa. Northeast Structural Genomics Consortium Target Pat86, O" 100.00 72 100.00 100.00 3.04e-46 PDB 2PST "1.8a Crystal Structure Of The Pa2412 Protein From Pseudomonas Aeruginosa" 100.00 74 100.00 100.00 4.55e-46 DBJ BAK90265 "hypothetical protein NCGM2_3417 [Pseudomonas aeruginosa NCGM2.S1]" 100.00 72 100.00 100.00 3.04e-46 DBJ BAP23198 "hypothetical protein NCGM1900_4118 [Pseudomonas aeruginosa]" 100.00 72 100.00 100.00 3.04e-46 DBJ BAP50810 "hypothetical protein NCGM1984_2840 [Pseudomonas aeruginosa]" 100.00 72 100.00 100.00 3.04e-46 DBJ GAA18000 "putative MbtH-like protein [Pseudomonas aeruginosa NCMG1179]" 100.00 72 100.00 100.00 3.04e-46 DBJ GAJ51291 "hypothetical MbtH-like protein [Pseudomonas aeruginosa RB]" 100.00 72 100.00 100.00 3.04e-46 EMBL CAW27611 "putative MbtH-like protein [Pseudomonas aeruginosa LESB58]" 100.00 72 100.00 100.00 3.04e-46 EMBL CCQ87246 "Hypothetical MbtH-like protein [Pseudomonas aeruginosa 18A]" 100.00 72 100.00 100.00 3.04e-46 EMBL CDH74417 "hypothetical protein P38_6257 [Pseudomonas aeruginosa MH38]" 100.00 72 100.00 100.00 3.04e-46 EMBL CDH77199 "hypothetical protein PAMH27_2805 [Pseudomonas aeruginosa MH27]" 100.00 72 100.00 100.00 3.04e-46 EMBL CDI90691 "putative MbtH-like protein [Pseudomonas aeruginosa PA38182]" 100.00 72 100.00 100.00 3.04e-46 GB AAG05800 "conserved hypothetical protein [Pseudomonas aeruginosa PAO1]" 100.00 72 100.00 100.00 3.04e-46 GB AAT50634 "PA2412, partial [synthetic construct]" 100.00 73 100.00 100.00 3.41e-46 GB ABJ11588 "putative MbtH-like protein [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 72 100.00 100.00 3.04e-46 GB ABR86930 "conserved hypothetical protein [Pseudomonas aeruginosa PA7]" 100.00 72 100.00 100.00 3.04e-46 GB AEO75113 "putative MbtH-like protein [Pseudomonas aeruginosa M18]" 100.00 72 100.00 100.00 3.04e-46 REF NP_251102 "hypothetical protein PA2412 [Pseudomonas aeruginosa PAO1]" 100.00 72 100.00 100.00 3.04e-46 REF WP_003089636 "MULTISPECIES: antibiotic synthesis protein MbtH [Pseudomonas]" 100.00 72 100.00 100.00 3.04e-46 REF WP_023084226 "hypothetical protein [Pseudomonas aeruginosa]" 100.00 72 98.61 100.00 1.15e-45 REF WP_033996385 "antibiotic synthesis protein MbtH, partial [Pseudomonas aeruginosa]" 77.78 56 100.00 100.00 2.67e-33 REF WP_034025318 "antibiotic synthesis protein MbtH [Pseudomonas aeruginosa]" 100.00 72 98.61 100.00 1.34e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pa2412 'Pseudomonas aeruginosa' 15597608 Bacteria . pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $pa2412 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3 gold)' plasmid P11 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 $pa2412 0.6 mM '[U-13C; U-15N]' NaCl 450 mM . MOPS 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Task assignemt 'spectral analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCAcoNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _Sample_label . save_ save_HBHAcoNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _Sample_label . save_ save_CCcoNH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'CCcoNH TOCSY' _Sample_label . save_ save_HCCcoNH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCcoNH TOCSY' _Sample_label . save_ save_13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_HC(C)H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HC(C)H TOCSY' _Sample_label . save_ save_HCC(H)_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCC(H) TOCSY' _Sample_label . save_ save_15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label . save_ save_13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'CCcoNH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCcoNH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HC(C)H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCC(H) TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.45 . M pH 6.5 0.2 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' HNCO CBCAcoNH HBHAcoNH 'CCcoNH TOCSY' 'HCCcoNH TOCSY' '13C HSQC' 'HC(C)H TOCSY' 'HCC(H) TOCSY' '15N NOESY' '13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name pa2412 _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 MET CA C 56.709 0.400 1 2 . 1 MET HA H 4.321 0.200 1 3 . 1 MET CB C 30.400 0.400 1 4 . 1 MET HB2 H 2.078 0.400 1 5 . 1 MET HB3 H 2.078 0.400 1 6 . 1 MET CG C 36.440 0.400 1 7 . 1 MET HG2 H 2.249 0.400 1 8 . 1 MET HG3 H 2.249 0.400 1 9 . 1 MET C C 176.545 0.400 1 10 . 2 THR N N 121.954 0.400 1 11 . 2 THR H H 8.446 0.200 1 12 . 2 THR CA C 61.677 0.400 1 13 . 2 THR HA H 4.385 0.200 1 14 . 2 THR CB C 70.195 0.400 1 15 . 2 THR HB H 4.252 0.200 1 16 . 2 THR HG2 H 1.202 0.400 1 17 . 2 THR CG2 C 21.595 0.400 1 18 . 2 THR C C 173.852 0.400 1 19 . 3 SER N N 128.305 0.400 1 20 . 3 SER H H 8.112 0.200 1 21 . 4 VAL CA C 63.578 0.400 1 22 . 4 VAL HA H 3.913 0.200 1 23 . 4 VAL CB C 31.996 0.400 1 24 . 4 VAL HB H 1.904 0.200 1 25 . 4 VAL HG1 H 0.700 0.400 2 26 . 4 VAL HG2 H 0.593 0.400 2 27 . 4 VAL CG1 C 20.781 0.400 1 28 . 4 VAL CG2 C 20.874 0.400 1 29 . 4 VAL C C 175.882 0.400 1 30 . 5 PHE N N 119.085 0.400 1 31 . 5 PHE H H 7.852 0.200 1 32 . 5 PHE CA C 58.686 0.400 1 33 . 5 PHE HA H 4.524 0.200 1 34 . 5 PHE CB C 39.220 0.400 1 35 . 5 PHE HB2 H 3.195 0.200 2 36 . 5 PHE HB3 H 2.883 0.200 2 37 . 5 PHE CD1 C 131.630 0.400 1 38 . 5 PHE HD1 H 6.571 0.200 1 39 . 5 PHE C C 175.410 0.400 1 40 . 6 ASP N N 119.703 0.400 1 41 . 6 ASP H H 8.031 0.200 1 42 . 6 ASP CA C 54.682 0.400 1 43 . 6 ASP HA H 4.651 0.200 1 44 . 6 ASP CB C 41.451 0.400 1 45 . 6 ASP HB2 H 2.655 0.200 2 46 . 6 ASP HB3 H 2.781 0.200 2 47 . 6 ASP C C 176.217 0.400 1 48 . 7 ARG N N 120.178 0.400 1 49 . 7 ARG H H 7.889 0.200 1 50 . 7 ARG CA C 56.380 0.400 1 51 . 7 ARG HA H 4.394 0.200 1 52 . 7 ARG CB C 32.008 0.400 1 53 . 7 ARG HB2 H 1.950 0.200 2 54 . 7 ARG HB3 H 2.095 0.200 2 55 . 7 ARG CG C 27.165 0.400 1 56 . 7 ARG HG2 H 1.778 0.200 2 57 . 7 ARG HG3 H 1.655 0.200 2 58 . 7 ARG CD C 43.317 0.400 1 59 . 7 ARG HD2 H 3.120 0.200 2 60 . 7 ARG HD3 H 3.259 0.200 2 61 . 7 ARG C C 176.265 0.400 1 62 . 8 ASP N N 119.640 0.400 1 63 . 8 ASP H H 8.605 0.200 1 64 . 8 ASP CA C 54.839 0.400 1 65 . 8 ASP HA H 4.876 0.200 1 66 . 8 ASP CB C 41.780 0.400 1 67 . 8 ASP HB2 H 2.818 0.200 2 68 . 8 ASP HB3 H 2.720 0.200 2 69 . 8 ASP C C 176.812 0.400 1 70 . 9 ASP N N 118.116 0.400 1 71 . 9 ASP H H 8.849 0.200 1 72 . 9 ASP CA C 53.693 0.400 1 73 . 9 ASP HA H 4.692 0.200 1 74 . 9 ASP CB C 40.361 0.400 1 75 . 9 ASP HB2 H 2.639 0.200 2 76 . 9 ASP HB3 H 2.854 0.200 2 77 . 9 ASP C C 175.567 0.400 1 78 . 10 ILE N N 115.838 0.400 1 79 . 10 ILE H H 7.124 0.200 1 80 . 10 ILE CA C 60.112 0.400 1 81 . 10 ILE HA H 4.351 0.200 1 82 . 10 ILE CB C 40.057 0.400 1 83 . 10 ILE HB H 1.821 0.200 1 84 . 10 ILE HG2 H 0.645 0.400 1 85 . 10 ILE CG2 C 17.730 0.400 1 86 . 10 ILE CG1 C 26.376 0.400 1 87 . 10 ILE HG12 H 0.967 0.200 2 88 . 10 ILE HG13 H 1.054 0.200 2 89 . 10 ILE HD1 H 0.628 0.400 1 90 . 10 ILE CD1 C 13.214 0.400 1 91 . 10 ILE C C 174.802 0.400 1 92 . 11 GLN N N 120.258 0.400 1 93 . 11 GLN H H 8.270 0.200 1 94 . 11 GLN CA C 55.391 0.400 1 95 . 11 GLN HA H 4.311 0.200 1 96 . 11 GLN CB C 29.791 0.400 1 97 . 11 GLN HB2 H 1.869 0.200 2 98 . 11 GLN HB3 H 1.964 0.200 2 99 . 11 GLN CG C 33.845 0.400 1 100 . 11 GLN HG2 H 2.344 0.200 2 101 . 11 GLN HG3 H 2.290 0.200 2 102 . 11 GLN NE2 N 111.900 0.400 1 103 . 11 GLN HE21 H 6.617 0.200 2 104 . 11 GLN HE22 H 7.627 0.200 2 105 . 11 GLN C C 175.492 0.400 1 106 . 12 PHE N N 122.769 0.400 1 107 . 12 PHE H H 9.376 0.200 1 108 . 12 PHE CA C 57.501 0.400 1 109 . 12 PHE HA H 4.835 0.200 1 110 . 12 PHE CB C 44.644 0.400 1 111 . 12 PHE HB2 H 2.908 0.400 1 112 . 12 PHE HB3 H 2.908 0.400 1 113 . 12 PHE CD1 C 131.700 0.400 1 114 . 12 PHE HD1 H 6.945 0.200 1 115 . 12 PHE CE1 C 131.500 0.400 1 116 . 12 PHE HE1 H 7.131 0.200 1 117 . 12 PHE C C 173.250 0.400 1 118 . 13 GLN N N 115.339 0.400 1 119 . 13 GLN H H 9.570 0.200 1 120 . 13 GLN CA C 53.718 0.400 1 121 . 13 GLN HA H 5.380 0.200 1 122 . 13 GLN CB C 32.529 0.400 1 123 . 13 GLN HB2 H 1.921 0.200 2 124 . 13 GLN HB3 H 2.263 0.200 2 125 . 13 GLN CG C 33.103 0.400 1 126 . 13 GLN HG2 H 2.425 0.200 2 127 . 13 GLN HG3 H 2.170 0.200 2 128 . 13 GLN NE2 N 113.300 0.400 1 129 . 13 GLN HE21 H 6.994 0.200 2 130 . 13 GLN HE22 H 7.520 0.200 2 131 . 13 GLN C C 175.328 0.400 1 132 . 14 VAL N N 121.850 0.400 1 133 . 14 VAL H H 8.906 0.200 1 134 . 14 VAL CA C 62.894 0.400 1 135 . 14 VAL HA H 4.765 0.200 1 136 . 14 VAL CB C 32.529 0.400 1 137 . 14 VAL HB H 1.993 0.200 1 138 . 14 VAL HG1 H 1.355 0.400 2 139 . 14 VAL HG2 H 1.050 0.400 2 140 . 14 VAL CG1 C 22.596 0.400 1 141 . 14 VAL CG2 C 22.834 0.400 1 142 . 14 VAL C C 176.463 0.400 1 143 . 15 VAL N N 123.149 0.400 1 144 . 15 VAL H H 9.124 0.200 1 145 . 15 VAL CA C 58.838 0.400 1 146 . 15 VAL HA H 5.532 0.200 1 147 . 15 VAL CB C 35.874 0.400 1 148 . 15 VAL HB H 2.243 0.200 1 149 . 15 VAL HG1 H 0.473 0.400 2 150 . 15 VAL HG2 H 0.763 0.400 2 151 . 15 VAL CG1 C 19.288 0.400 1 152 . 15 VAL CG2 C 22.563 0.400 1 153 . 15 VAL C C 172.920 0.400 1 154 . 16 VAL N N 120.297 0.400 1 155 . 16 VAL H H 9.360 0.200 1 156 . 16 VAL CA C 58.686 0.400 1 157 . 16 VAL HA H 5.280 0.200 1 158 . 16 VAL CB C 36.381 0.400 1 159 . 16 VAL HB H 1.419 0.200 1 160 . 16 VAL HG1 H 0.575 0.400 2 161 . 16 VAL HG2 H 0.234 0.400 2 162 . 16 VAL CG1 C 19.076 0.400 1 163 . 16 VAL CG2 C 20.450 0.400 1 164 . 16 VAL C C 173.975 0.400 1 165 . 17 ASN N N 125.976 0.400 1 166 . 17 ASN H H 7.502 0.200 1 167 . 17 ASN CA C 50.070 0.400 1 168 . 17 ASN HA H 4.530 0.200 1 169 . 17 ASN CB C 36.870 0.400 1 170 . 17 ASN HB2 H -0.095 0.200 2 171 . 17 ASN HB3 H 2.218 0.200 2 172 . 17 ASN ND2 N 111.600 0.400 1 173 . 17 ASN HD21 H 6.361 0.200 2 174 . 17 ASN HD22 H 7.267 0.200 2 175 . 18 HIS CA C 58.661 0.400 1 176 . 18 HIS HA H 4.236 0.200 1 177 . 18 HIS CB C 29.918 0.400 1 178 . 18 HIS HB2 H 2.954 0.200 2 179 . 18 HIS HB3 H 3.058 0.200 2 180 . 18 HIS CD2 C 119.200 0.400 1 181 . 18 HIS HD2 H 6.889 0.200 1 182 . 18 HIS C C 176.142 0.400 1 183 . 19 GLU N N 118.547 0.400 1 184 . 19 GLU H H 6.919 0.200 1 185 . 19 GLU CA C 55.366 0.400 1 186 . 19 GLU HA H 4.489 0.200 1 187 . 19 GLU CB C 29.563 0.400 1 188 . 19 GLU HB2 H 1.490 0.200 2 189 . 19 GLU HB3 H 2.113 0.200 2 190 . 19 GLU CG C 35.326 0.400 1 191 . 19 GLU HG2 H 1.726 0.200 2 192 . 19 GLU HG3 H 1.794 0.200 2 193 . 19 GLU C C 175.116 0.400 1 194 . 20 GLU N N 114.776 0.400 1 195 . 20 GLU H H 7.833 0.200 1 196 . 20 GLU CA C 57.343 0.400 1 197 . 20 GLU HA H 3.228 0.200 1 198 . 20 GLU CB C 26.827 0.400 1 199 . 20 GLU HB2 H 2.045 0.200 2 200 . 20 GLU HB3 H 2.293 0.200 2 201 . 20 GLU CG C 37.124 0.400 1 202 . 20 GLU HG2 H 2.118 0.200 2 203 . 20 GLU HG3 H 2.056 0.200 2 204 . 20 GLU C C 173.968 0.400 1 205 . 21 GLN N N 114.380 0.400 1 206 . 21 GLN H H 7.342 0.200 1 207 . 21 GLN CA C 53.810 0.400 1 208 . 21 GLN HA H 4.034 0.200 1 209 . 21 GLN CB C 29.480 0.400 1 210 . 21 GLN HB2 H 1.850 0.200 2 211 . 21 GLN HB3 H 1.703 0.200 2 212 . 21 GLN NE2 N 112.800 0.400 1 213 . 21 GLN HE21 H 6.996 0.200 2 214 . 21 GLN HE22 H 7.737 0.200 2 215 . 22 TYR CA C 57.470 0.400 1 216 . 22 TYR HA H 5.456 0.200 1 217 . 22 TYR CB C 43.329 0.400 1 218 . 22 TYR HB2 H 2.728 0.200 2 219 . 22 TYR HB3 H 2.592 0.200 2 220 . 22 TYR CD1 C 132.630 0.400 1 221 . 22 TYR HD1 H 6.571 0.200 1 222 . 22 TYR CE1 C 117.600 0.400 1 223 . 22 TYR HE1 H 6.551 0.200 1 224 . 22 TYR C C 176.094 0.400 1 225 . 23 SER N N 113.234 0.400 1 226 . 23 SER H H 9.105 0.200 1 227 . 23 SER CA C 56.380 0.400 1 228 . 23 SER HA H 4.603 0.200 1 229 . 23 SER CB C 64.845 0.400 1 230 . 23 SER HB2 H 3.118 0.200 2 231 . 23 SER HB3 H 3.754 0.200 2 232 . 23 SER C C 174.200 0.400 1 233 . 24 ILE N N 113.113 0.400 1 234 . 24 ILE H H 8.475 0.200 1 235 . 24 ILE CA C 59.715 0.400 1 236 . 24 ILE HA H 5.576 0.200 1 237 . 24 ILE CB C 42.034 0.400 1 238 . 24 ILE HB H 1.711 0.200 1 239 . 24 ILE HG2 H 0.770 0.400 1 240 . 24 ILE CG2 C 19.110 0.400 1 241 . 24 ILE HD1 H 0.117 0.400 1 242 . 24 ILE CD1 C 13.384 0.400 1 243 . 24 ILE C C 174.480 0.400 1 244 . 25 TRP N N 122.864 0.400 1 245 . 25 TRP H H 9.088 0.200 1 246 . 25 TRP CA C 53.930 0.400 1 247 . 25 TRP HA H 5.385 0.200 1 248 . 25 TRP CB C 35.704 0.400 1 249 . 25 TRP HB2 H 2.880 0.200 2 250 . 25 TRP HB3 H 3.026 0.200 2 251 . 25 TRP CD1 C 127.400 0.400 1 252 . 25 TRP NE1 N 129.100 0.400 1 253 . 25 TRP HD1 H 7.042 0.200 1 254 . 25 TRP CZ2 C 114.500 0.400 1 255 . 25 TRP HE1 H 8.967 0.200 1 256 . 25 TRP CH2 C 124.800 0.400 1 257 . 25 TRP HZ2 H 7.334 0.200 1 258 . 25 TRP HH2 H 7.070 0.200 1 259 . 26 PRO CD C 50.205 0.400 1 260 . 26 PRO CA C 63.481 0.400 1 261 . 26 PRO HA H 3.688 0.200 1 262 . 26 PRO CB C 31.768 0.400 1 263 . 26 PRO HB2 H 0.878 0.200 2 264 . 26 PRO HB3 H 1.514 0.200 2 265 . 26 PRO CG C 27.691 0.400 1 266 . 26 PRO HG2 H 1.057 0.400 1 267 . 26 PRO HG3 H 1.057 0.400 1 268 . 26 PRO HD2 H 2.924 0.200 2 269 . 26 PRO HD3 H 1.526 0.200 2 270 . 26 PRO C C 176.764 0.400 1 271 . 27 GLU N N 123.576 0.400 1 272 . 27 GLU H H 8.292 0.200 1 273 . 27 GLU CA C 58.973 0.400 1 274 . 27 GLU HA H 3.841 0.200 1 275 . 27 GLU CB C 29.820 0.400 1 276 . 27 GLU HB2 H 1.497 0.200 2 277 . 27 GLU HB3 H 1.643 0.200 2 278 . 27 GLU CG C 36.089 0.400 1 279 . 27 GLU HG2 H 1.902 0.200 2 280 . 27 GLU HG3 H 1.941 0.200 2 281 . 27 GLU C C 176.400 0.400 1 282 . 28 TYR N N 112.100 0.400 1 283 . 28 TYR H H 7.614 0.200 1 284 . 28 TYR CA C 57.495 0.400 1 285 . 28 TYR HA H 4.413 0.200 1 286 . 28 TYR CB C 36.812 0.400 1 287 . 28 TYR HB2 H 2.937 0.200 2 288 . 28 TYR HB3 H 3.171 0.200 2 289 . 28 TYR CD1 C 133.500 0.400 1 290 . 28 TYR HD1 H 7.044 0.200 1 291 . 28 TYR CE1 C 118.200 0.400 1 292 . 28 TYR HE1 H 6.645 0.200 1 293 . 28 TYR C C 174.733 0.400 1 294 . 29 LYS N N 121.414 0.400 1 295 . 29 LYS H H 6.792 0.200 1 296 . 29 LYS CA C 54.834 0.400 1 297 . 29 LYS HA H 4.429 0.200 1 298 . 29 LYS CB C 35.368 0.400 1 299 . 29 LYS HB2 H 1.084 0.200 2 300 . 29 LYS HB3 H 1.666 0.200 2 301 . 29 LYS CG C 25.167 0.400 1 302 . 29 LYS HG2 H 1.226 0.200 2 303 . 29 LYS HG3 H 0.988 0.200 2 304 . 29 LYS CD C 29.163 0.400 1 305 . 29 LYS HD2 H 1.221 0.400 1 306 . 29 LYS HD3 H 1.221 0.400 1 307 . 29 LYS CE C 41.904 0.400 1 308 . 29 LYS HE2 H 2.858 0.400 1 309 . 29 LYS HE3 H 2.858 0.400 1 310 . 29 LYS C C 175.807 0.400 1 311 . 30 GLU N N 125.287 0.400 1 312 . 30 GLU H H 8.770 0.200 1 313 . 30 GLU CA C 57.130 0.400 1 314 . 30 GLU HA H 4.130 0.200 1 315 . 30 GLU CB C 29.870 0.400 1 316 . 30 GLU HB2 H 1.982 0.400 1 317 . 30 GLU HB3 H 1.982 0.400 1 318 . 30 GLU CG C 36.318 0.400 1 319 . 30 GLU HG2 H 2.338 0.400 1 320 . 30 GLU HG3 H 2.338 0.400 1 321 . 30 GLU C C 177.300 0.400 1 322 . 31 ILE N N 129.300 0.400 1 323 . 31 ILE H H 8.754 0.200 1 324 . 31 ILE CA C 60.038 0.400 1 325 . 31 ILE HA H 3.438 0.200 1 326 . 31 ILE CB C 38.833 0.400 1 327 . 31 ILE HB H 1.612 0.200 1 328 . 31 ILE HG2 H 0.645 0.400 1 329 . 31 ILE CG2 C 17.730 0.400 1 330 . 31 ILE CG1 C 29.362 0.400 1 331 . 31 ILE HG12 H 0.771 0.200 2 332 . 31 ILE HG13 H 1.814 0.200 2 333 . 31 ILE HD1 H 0.835 0.400 1 334 . 31 ILE CD1 C 13.647 0.400 1 335 . 32 PRO CD C 49.976 0.400 1 336 . 32 PRO CA C 62.666 0.400 1 337 . 32 PRO HA H 4.198 0.200 1 338 . 32 PRO CB C 32.301 0.400 1 339 . 32 PRO HB2 H 1.422 0.200 2 340 . 32 PRO HB3 H 1.917 0.200 2 341 . 32 PRO CG C 26.953 0.400 1 342 . 32 PRO HG2 H 0.670 0.200 2 343 . 32 PRO HG3 H 0.609 0.200 2 344 . 32 PRO HD2 H 1.992 0.400 1 345 . 32 PRO HD3 H 1.992 0.400 1 346 . 32 PRO C C 175.403 0.400 1 347 . 33 GLN N N 119.909 0.400 1 348 . 33 GLN H H 8.340 0.200 1 349 . 33 GLN CA C 57.320 0.400 1 350 . 33 GLN HA H 4.095 0.200 1 351 . 33 GLN CB C 28.882 0.400 1 352 . 33 GLN HB2 H 2.007 0.200 2 353 . 33 GLN HB3 H 2.075 0.200 2 354 . 33 GLN CG C 33.765 0.400 1 355 . 33 GLN HG2 H 2.442 0.400 1 356 . 33 GLN HG3 H 2.442 0.400 1 357 . 33 GLN NE2 N 112.900 0.400 1 358 . 33 GLN HE21 H 6.921 0.200 2 359 . 33 GLN HE22 H 7.668 0.200 2 360 . 34 GLY CA C 44.640 0.400 1 361 . 34 GLY HA2 H 3.516 0.200 2 362 . 34 GLY HA3 H 4.273 0.200 2 363 . 34 GLY C C 173.500 0.400 1 364 . 35 TRP N N 120.800 0.400 1 365 . 35 TRP H H 7.995 0.200 1 366 . 35 TRP CA C 55.822 0.400 1 367 . 35 TRP HA H 4.730 0.200 1 368 . 35 TRP CB C 31.135 0.400 1 369 . 35 TRP HB2 H 2.594 0.200 2 370 . 35 TRP HB3 H 2.873 0.200 2 371 . 35 TRP CD1 C 126.600 0.400 1 372 . 35 TRP NE1 N 129.900 0.400 1 373 . 35 TRP HD1 H 6.855 0.200 1 374 . 35 TRP CZ3 C 122.800 0.400 1 375 . 35 TRP CZ2 C 114.400 0.400 1 376 . 35 TRP HE1 H 10.095 0.200 1 377 . 35 TRP HZ3 H 6.734 0.200 1 378 . 35 TRP CH2 C 123.800 0.400 1 379 . 35 TRP HZ2 H 7.213 0.200 1 380 . 35 TRP HH2 H 6.640 0.200 1 381 . 35 TRP C C 174.364 0.400 1 382 . 36 ARG N N 117.359 0.400 1 383 . 36 ARG H H 8.993 0.200 1 384 . 36 ARG CA C 53.820 0.400 1 385 . 36 ARG HA H 4.803 0.200 1 386 . 36 ARG CB C 33.441 0.400 1 387 . 36 ARG HB2 H 1.735 0.200 2 388 . 36 ARG HB3 H 1.669 0.200 2 389 . 36 ARG CG C 26.558 0.400 1 390 . 36 ARG HG2 H 1.601 0.200 2 391 . 36 ARG HG3 H 1.241 0.200 2 392 . 36 ARG CD C 43.287 0.400 1 393 . 36 ARG HD2 H 3.020 0.400 1 394 . 36 ARG HD3 H 3.020 0.400 1 395 . 36 ARG C C 174.781 0.400 1 396 . 37 ALA N N 124.305 0.400 1 397 . 37 ALA H H 8.996 0.200 1 398 . 37 ALA CA C 53.405 0.400 1 399 . 37 ALA HA H 4.429 0.200 1 400 . 37 ALA HB H 1.470 0.400 1 401 . 37 ALA CB C 18.385 0.400 1 402 . 37 ALA C C 178.116 0.400 1 403 . 38 ALA N N 124.874 0.400 1 404 . 38 ALA H H 8.652 0.200 1 405 . 38 ALA CA C 52.400 0.400 1 406 . 38 ALA HA H 4.484 0.200 1 407 . 38 ALA HB H 1.470 0.400 1 408 . 38 ALA CB C 20.261 0.400 1 409 . 38 ALA C C 177.324 0.400 1 410 . 39 GLY N N 126.507 0.400 1 411 . 39 GLY H H 8.980 0.200 1 412 . 39 GLY CA C 45.683 0.400 1 413 . 39 GLY HA2 H 4.279 0.200 2 414 . 39 GLY HA3 H 3.767 0.200 2 415 . 40 LYS CA C 54.986 0.400 1 416 . 40 LYS HA H 4.518 0.200 1 417 . 40 LYS CB C 34.100 0.400 1 418 . 40 LYS HB2 H 0.722 0.400 1 419 . 40 LYS HB3 H 0.722 0.400 1 420 . 40 LYS C C 172.716 0.400 1 421 . 41 SER N N 122.103 0.400 1 422 . 41 SER H H 8.581 0.200 1 423 . 41 SER CA C 56.709 0.400 1 424 . 41 SER HA H 5.500 0.200 1 425 . 41 SER CB C 66.544 0.400 1 426 . 41 SER HB2 H 3.818 0.200 2 427 . 41 SER HB3 H 3.887 0.200 2 428 . 41 SER C C 173.223 0.400 1 429 . 42 GLY N N 127.949 0.400 1 430 . 42 GLY H H 8.892 0.200 1 431 . 42 GLY CA C 45.354 0.400 1 432 . 42 GLY HA2 H 4.119 0.200 2 433 . 42 GLY HA3 H 4.410 0.200 2 434 . 42 GLY C C 172.744 0.400 1 435 . 43 LEU N N 120.947 0.400 1 436 . 43 LEU H H 8.968 0.200 1 437 . 43 LEU CA C 55.303 0.400 1 438 . 43 LEU HA H 4.729 0.200 1 439 . 43 LEU CB C 42.143 0.400 1 440 . 43 LEU HB2 H 1.869 0.400 1 441 . 43 LEU HB3 H 1.869 0.400 1 442 . 43 LEU CG C 27.430 0.400 1 443 . 43 LEU HG H 1.871 0.200 1 444 . 43 LEU HD1 H 0.917 0.400 2 445 . 43 LEU HD2 H 1.045 0.400 2 446 . 43 LEU CD1 C 22.308 0.400 1 447 . 43 LEU CD2 C 25.761 0.400 1 448 . 43 LEU C C 179.184 0.400 1 449 . 44 LYS N N 125.153 0.400 1 450 . 44 LYS H H 10.041 0.200 1 451 . 44 LYS CA C 62.159 0.400 1 452 . 44 LYS HA H 3.323 0.200 1 453 . 44 LYS CB C 31.996 0.400 1 454 . 44 LYS HB2 H 1.857 0.400 1 455 . 44 LYS HB3 H 1.857 0.400 1 456 . 44 LYS CG C 24.492 0.400 1 457 . 44 LYS HG2 H 1.050 0.200 2 458 . 44 LYS HG3 H 0.603 0.200 2 459 . 44 LYS CD C 29.226 0.400 1 460 . 44 LYS HD2 H 1.451 0.400 1 461 . 44 LYS HD3 H 1.451 0.400 1 462 . 44 LYS CE C 41.798 0.400 1 463 . 44 LYS HE2 H 2.676 0.400 1 464 . 44 LYS HE3 H 2.676 0.400 1 465 . 44 LYS C C 178.603 0.400 1 466 . 45 LYS N N 114.729 0.400 1 467 . 45 LYS H H 8.904 0.200 1 468 . 45 LYS CA C 59.675 0.400 1 469 . 45 LYS HA H 3.944 0.200 1 470 . 45 LYS CB C 31.895 0.400 1 471 . 45 LYS HB2 H 1.780 0.200 2 472 . 45 LYS HB3 H 1.904 0.200 2 473 . 45 LYS CG C 24.692 0.400 1 474 . 45 LYS HG2 H 1.447 0.200 2 475 . 45 LYS HG3 H 1.363 0.200 2 476 . 45 LYS CD C 29.451 0.400 1 477 . 45 LYS HD2 H 1.687 0.400 1 478 . 45 LYS HD3 H 1.687 0.400 1 479 . 45 LYS CE C 42.091 0.400 1 480 . 45 LYS HE2 H 3.001 0.400 1 481 . 45 LYS HE3 H 3.001 0.400 1 482 . 45 LYS C C 178.616 0.400 1 483 . 46 ASP N N 119.941 0.400 1 484 . 46 ASP H H 6.962 0.200 1 485 . 46 ASP CA C 56.937 0.400 1 486 . 46 ASP HA H 4.565 0.200 1 487 . 46 ASP CB C 41.020 0.400 1 488 . 46 ASP HB2 H 2.785 0.400 1 489 . 46 ASP HB3 H 2.785 0.400 1 490 . 46 ASP C C 179.341 0.400 1 491 . 47 CYS N N 119.782 0.400 1 492 . 47 CYS H H 8.116 0.200 1 493 . 47 CYS CA C 64.567 0.400 1 494 . 47 CYS HA H 3.770 0.200 1 495 . 47 CYS CB C 27.257 0.400 1 496 . 47 CYS HB2 H 2.965 0.200 2 497 . 47 CYS HB3 H 2.363 0.200 2 498 . 47 CYS C C 176.559 0.400 1 499 . 48 LEU N N 119.149 0.400 1 500 . 48 LEU H H 8.535 0.200 1 501 . 48 LEU CA C 58.129 0.400 1 502 . 48 LEU HA H 3.992 0.200 1 503 . 48 LEU CB C 40.741 0.400 1 504 . 48 LEU HB2 H 1.470 0.200 2 505 . 48 LEU HB3 H 1.742 0.200 2 506 . 48 LEU HD1 H 0.771 0.400 2 507 . 48 LEU HD2 H 0.763 0.400 2 508 . 48 LEU CD1 C 25.803 0.400 1 509 . 48 LEU CD2 C 22.563 0.400 1 510 . 48 LEU C C 179.225 0.400 1 511 . 49 ALA N N 121.636 0.400 1 512 . 49 ALA H H 7.730 0.200 1 513 . 49 ALA CA C 55.239 0.400 1 514 . 49 ALA HA H 4.176 0.200 1 515 . 49 ALA HB H 1.546 0.400 1 516 . 49 ALA CB C 18.081 0.400 1 517 . 49 ALA C C 179.949 0.400 1 518 . 50 TYR N N 119.576 0.400 1 519 . 50 TYR H H 7.552 0.200 1 520 . 50 TYR CA C 61.247 0.400 1 521 . 50 TYR HA H 4.191 0.200 1 522 . 50 TYR CB C 38.434 0.400 1 523 . 50 TYR HB2 H 3.064 0.200 2 524 . 50 TYR HB3 H 3.264 0.200 2 525 . 50 TYR CD1 C 133.406 0.400 1 526 . 50 TYR HD1 H 6.989 0.200 1 527 . 50 TYR CE1 C 118.100 0.400 1 528 . 50 TYR HE1 H 6.643 0.200 1 529 . 50 TYR C C 176.948 0.400 1 530 . 51 ILE N N 118.911 0.400 1 531 . 51 ILE H H 7.874 0.200 1 532 . 51 ILE CA C 65.986 0.400 1 533 . 51 ILE HA H 3.155 0.200 1 534 . 51 ILE CB C 37.953 0.400 1 535 . 51 ILE HB H 1.926 0.200 1 536 . 51 ILE HG2 H 0.960 0.400 1 537 . 51 ILE CG2 C 18.168 0.400 1 538 . 51 ILE HD1 H 0.913 0.400 1 539 . 51 ILE CD1 C 14.240 0.400 1 540 . 51 ILE C C 176.818 0.400 1 541 . 52 GLU N N 117.216 0.400 1 542 . 52 GLU H H 7.814 0.200 1 543 . 52 GLU CA C 59.092 0.400 1 544 . 52 GLU HA H 3.954 0.200 1 545 . 52 GLU CB C 29.693 0.400 1 546 . 52 GLU HB2 H 2.072 0.400 1 547 . 52 GLU HB3 H 2.072 0.400 1 548 . 52 GLU CG C 36.564 0.400 1 549 . 52 GLU HG2 H 2.249 0.200 2 550 . 52 GLU HG3 H 2.381 0.200 2 551 . 52 GLU C C 178.213 0.400 1 552 . 53 GLU N N 117.470 0.400 1 553 . 53 GLU H H 7.466 0.200 1 554 . 53 GLU CA C 58.612 0.400 1 555 . 53 GLU HA H 4.033 0.200 1 556 . 53 GLU CB C 29.969 0.400 1 557 . 53 GLU HB2 H 2.005 0.400 1 558 . 53 GLU HB3 H 2.005 0.400 1 559 . 53 GLU CG C 36.428 0.400 1 560 . 53 GLU HG2 H 2.109 0.200 2 561 . 53 GLU HG3 H 2.305 0.200 2 562 . 53 GLU C C 178.274 0.400 1 563 . 54 VAL N N 113.969 0.400 1 564 . 54 VAL H H 7.604 0.200 1 565 . 54 VAL CA C 63.401 0.400 1 566 . 54 VAL HA H 3.975 0.200 1 567 . 54 VAL CB C 32.736 0.400 1 568 . 54 VAL HB H 1.754 0.200 1 569 . 54 VAL HG1 H 0.235 0.400 2 570 . 54 VAL HG2 H 0.366 0.400 2 571 . 54 VAL CG1 C 19.721 0.400 1 572 . 54 VAL CG2 C 20.450 0.400 1 573 . 54 VAL C C 176.955 0.400 1 574 . 55 TRP N N 124.297 0.400 1 575 . 55 TRP H H 8.442 0.200 1 576 . 55 TRP CA C 55.970 0.400 1 577 . 55 TRP HA H 4.965 0.200 1 578 . 55 TRP CB C 28.960 0.400 1 579 . 55 TRP HB2 H 2.719 0.200 2 580 . 55 TRP HB3 H 3.425 0.200 2 581 . 55 TRP CD1 C 125.800 0.400 1 582 . 55 TRP NE1 N 130.010 0.400 1 583 . 55 TRP HD1 H 7.386 0.200 1 584 . 55 TRP CZ2 C 114.800 0.400 1 585 . 55 TRP HE1 H 10.230 0.200 1 586 . 55 TRP CH2 C 124.500 0.400 1 587 . 55 TRP HZ2 H 7.664 0.200 1 588 . 55 TRP HH2 H 7.331 0.200 1 589 . 55 TRP C C 175.900 0.400 1 590 . 56 THR N N 115.900 0.400 1 591 . 56 THR H H 8.004 0.200 1 592 . 56 THR CA C 63.249 0.400 1 593 . 56 THR HA H 4.109 0.200 1 594 . 56 THR CB C 69.433 0.400 1 595 . 56 THR HB H 4.191 0.200 1 596 . 56 THR HG2 H 1.153 0.400 1 597 . 56 THR CG2 C 21.727 0.400 1 598 . 56 THR C C 174.604 0.400 1 599 . 57 ASP N N 122.269 0.400 1 600 . 57 ASP H H 8.122 0.200 1 601 . 57 ASP CA C 54.000 0.400 1 602 . 57 ASP HA H 4.547 0.200 1 603 . 57 ASP CB C 40.947 0.400 1 604 . 57 ASP HB2 H 2.512 0.200 2 605 . 57 ASP HB3 H 2.803 0.200 2 606 . 57 ASP C C 175.600 0.400 1 607 . 58 MET N N 119.800 0.400 1 608 . 58 MET H H 7.918 0.200 1 609 . 58 MET HE H 1.828 0.400 1 610 . 58 MET CE C 16.908 0.400 1 611 . 60 PRO CD C 50.744 0.400 1 612 . 60 PRO CA C 63.258 0.400 1 613 . 60 PRO HA H 4.451 0.200 1 614 . 60 PRO CB C 32.108 0.400 1 615 . 60 PRO HB2 H 1.921 0.200 2 616 . 60 PRO HB3 H 2.270 0.200 2 617 . 60 PRO CG C 27.627 0.400 1 618 . 60 PRO HG2 H 2.001 0.400 1 619 . 60 PRO HG3 H 2.001 0.400 1 620 . 60 PRO HD2 H 3.812 0.200 2 621 . 60 PRO HD3 H 3.584 0.200 2 622 . 60 PRO C C 176.928 0.400 1 623 . 61 LEU N N 123.671 0.400 1 624 . 61 LEU H H 8.451 0.200 1 625 . 61 LEU CA C 56.880 0.400 1 626 . 61 LEU HA H 4.103 0.200 1 627 . 61 LEU CB C 42.443 0.400 1 628 . 61 LEU HB2 H 1.546 0.200 2 629 . 61 LEU HB3 H 1.662 0.200 2 630 . 61 LEU CG C 27.411 0.400 1 631 . 61 LEU HG H 1.621 0.200 1 632 . 61 LEU HD1 H 0.880 0.400 2 633 . 61 LEU HD2 H 0.919 0.400 2 634 . 61 LEU CD1 C 24.361 0.400 1 635 . 61 LEU CD2 C 24.683 0.400 1 636 . 62 SER CA C 58.664 0.400 1 637 . 62 SER HA H 4.451 0.200 1 638 . 62 SER CB C 63.833 0.400 1 639 . 62 SER HB2 H 3.909 0.400 1 640 . 62 SER HB3 H 3.909 0.400 1 641 . 62 SER C C 175.200 0.400 1 642 . 63 LEU N N 110.974 0.400 1 643 . 63 LEU H H 8.519 0.200 1 644 . 63 LEU CA C 55.645 0.400 1 645 . 63 LEU HA H 4.422 0.200 1 646 . 63 LEU CB C 42.262 0.400 1 647 . 63 LEU HB2 H 1.628 0.200 2 648 . 63 LEU HB3 H 1.682 0.200 2 649 . 63 LEU CG C 27.126 0.400 1 650 . 63 LEU HG H 1.550 0.200 1 651 . 63 LEU HD1 H 0.754 0.400 2 652 . 63 LEU HD2 H 0.771 0.400 2 653 . 63 LEU CD1 C 23.581 0.400 1 654 . 63 LEU CD2 C 24.819 0.400 1 655 . 63 LEU C C 177.762 0.400 1 656 . 64 ARG N N 120.036 0.400 1 657 . 64 ARG H H 8.030 0.200 1 658 . 64 ARG CA C 57.571 0.400 1 659 . 64 ARG HA H 4.122 0.200 1 660 . 64 ARG CB C 30.552 0.400 1 661 . 64 ARG HB2 H 1.805 0.400 1 662 . 64 ARG HB3 H 1.805 0.400 1 663 . 64 ARG CG C 27.165 0.400 1 664 . 64 ARG HG2 H 1.655 0.400 1 665 . 64 ARG HG3 H 1.655 0.400 1 666 . 64 ARG CD C 43.868 0.400 1 667 . 64 ARG HD2 H 3.167 0.400 1 668 . 64 ARG HD3 H 3.167 0.400 1 669 . 64 ARG C C 176.969 0.400 1 670 . 65 GLN N N 119.101 0.400 1 671 . 65 GLN H H 8.321 0.200 1 672 . 65 GLN CA C 57.042 0.400 1 673 . 65 GLN HA H 4.227 0.200 1 674 . 65 GLN CB C 29.183 0.400 1 675 . 65 GLN HB2 H 1.986 0.400 1 676 . 65 GLN HB3 H 1.986 0.400 1 677 . 65 GLN CG C 33.845 0.400 1 678 . 65 GLN HG2 H 2.284 0.400 1 679 . 65 GLN HG3 H 2.284 0.400 1 680 . 65 GLN NE2 N 112.300 0.400 1 681 . 65 GLN HE21 H 6.884 0.200 2 682 . 65 GLN HE22 H 7.509 0.200 2 683 . 65 GLN C C 176.504 0.400 1 684 . 66 HIS N N 119.925 0.400 1 685 . 66 HIS H H 8.149 0.200 1 686 . 66 HIS CA C 57.501 0.400 1 687 . 66 HIS HA H 4.528 0.200 1 688 . 66 HIS CB C 31.312 0.400 1 689 . 66 HIS HB2 H 3.120 0.400 1 690 . 66 HIS HB3 H 3.120 0.400 1 691 . 66 HIS CD2 C 119.700 0.400 1 692 . 66 HIS HD2 H 6.946 0.200 1 693 . 66 HIS C C 176.217 0.400 1 694 . 67 MET N N 120.650 0.400 1 695 . 67 MET H H 8.212 0.200 1 696 . 67 MET CA C 56.101 0.400 1 697 . 67 MET HA H 4.394 0.200 1 698 . 67 MET CB C 32.982 0.400 1 699 . 67 MET HB2 H 1.984 0.200 2 700 . 67 MET HB3 H 2.078 0.200 2 701 . 67 MET CG C 32.102 0.400 1 702 . 67 MET HG2 H 2.589 0.200 2 703 . 67 MET HG3 H 2.471 0.200 2 704 . 67 MET HE H 2.025 0.400 1 705 . 67 MET CE C 17.016 0.400 1 706 . 67 MET C C 176.285 0.400 1 707 . 68 ASP N N 121.351 0.400 1 708 . 68 ASP H H 8.391 0.200 1 709 . 68 ASP CA C 54.860 0.400 1 710 . 68 ASP HA H 4.572 0.200 1 711 . 68 ASP CB C 41.147 0.400 1 712 . 68 ASP HB2 H 2.706 0.200 2 713 . 68 ASP HB3 H 2.653 0.200 2 714 . 68 ASP C C 176.695 0.400 1 715 . 69 LYS N N 121.620 0.400 1 716 . 69 LYS H H 8.153 0.200 1 717 . 69 LYS CA C 56.832 0.400 1 718 . 69 LYS HA H 4.239 0.200 1 719 . 69 LYS CB C 32.833 0.400 1 720 . 69 LYS HB2 H 1.852 0.200 2 721 . 69 LYS HB3 H 1.770 0.200 2 722 . 69 LYS CG C 24.698 0.400 1 723 . 69 LYS HG2 H 1.447 0.400 1 724 . 69 LYS HG3 H 1.447 0.400 1 725 . 69 LYS CD C 29.213 0.400 1 726 . 69 LYS HD2 H 1.670 0.400 1 727 . 69 LYS HD3 H 1.670 0.400 1 728 . 69 LYS C C 176.887 0.400 1 729 . 70 ALA N N 124.511 0.400 1 730 . 70 ALA H H 8.274 0.200 1 731 . 70 ALA CA C 52.806 0.400 1 732 . 70 ALA HA H 4.255 0.200 1 733 . 70 ALA HB H 1.378 0.400 1 734 . 70 ALA CB C 19.247 0.400 1 735 . 70 ALA C C 177.844 0.400 1 736 . 71 ALA N N 122.934 0.400 1 737 . 71 ALA H H 8.185 0.200 1 738 . 71 ALA CA C 52.806 0.400 1 739 . 71 ALA HA H 4.315 0.200 1 740 . 71 ALA HB H 1.419 0.400 1 741 . 71 ALA CB C 19.298 0.400 1 742 . 71 ALA C C 178.363 0.400 1 743 . 72 GLY N N 127.924 0.400 1 744 . 72 GLY H H 8.312 0.200 1 stop_ save_