data_17319 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the protein NP_253742.1 ; _BMRB_accession_number 17319 _BMRB_flat_file_name bmr17319.str _Entry_type original _Submission_date 2010-11-23 _Accession_date 2010-11-23 _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 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Horst Reto . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 690 "13C chemical shifts" 479 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-16 original author . stop_ _Original_release_date 2010-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of the protein NP_253742.1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Horst Reto . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NP_253742.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NP_253742.1 $NP_253742.1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NP_253742.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NP_253742.1 _Molecular_mass 13726.535 _Mol_thiol_state 'not present' loop_ _Biological_function DUF971 'unknown function' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; GMRIPSAIQLHKASKTLTLR YGEDSYDLPAEFLRVHSPSA EVQGHGNPVLQYGKLNVGLV GVEPAGQYALKLSFDDGHDS GLFTWDYLYELATRKDQLWA DYLAELASAGKSRDPDESVV KLML ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 ARG 4 ILE 5 PRO 6 SER 7 ALA 8 ILE 9 GLN 10 LEU 11 HIS 12 LYS 13 ALA 14 SER 15 LYS 16 THR 17 LEU 18 THR 19 LEU 20 ARG 21 TYR 22 GLY 23 GLU 24 ASP 25 SER 26 TYR 27 ASP 28 LEU 29 PRO 30 ALA 31 GLU 32 PHE 33 LEU 34 ARG 35 VAL 36 HIS 37 SER 38 PRO 39 SER 40 ALA 41 GLU 42 VAL 43 GLN 44 GLY 45 HIS 46 GLY 47 ASN 48 PRO 49 VAL 50 LEU 51 GLN 52 TYR 53 GLY 54 LYS 55 LEU 56 ASN 57 VAL 58 GLY 59 LEU 60 VAL 61 GLY 62 VAL 63 GLU 64 PRO 65 ALA 66 GLY 67 GLN 68 TYR 69 ALA 70 LEU 71 LYS 72 LEU 73 SER 74 PHE 75 ASP 76 ASP 77 GLY 78 HIS 79 ASP 80 SER 81 GLY 82 LEU 83 PHE 84 THR 85 TRP 86 ASP 87 TYR 88 LEU 89 TYR 90 GLU 91 LEU 92 ALA 93 THR 94 ARG 95 LYS 96 ASP 97 GLN 98 LEU 99 TRP 100 ALA 101 ASP 102 TYR 103 LEU 104 ALA 105 GLU 106 LEU 107 ALA 108 SER 109 ALA 110 GLY 111 LYS 112 SER 113 ARG 114 ASP 115 PRO 116 ASP 117 GLU 118 SER 119 VAL 120 VAL 121 LYS 122 LEU 123 MET 124 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2L6P "Nmr Solution Structure Of The Protein Np_253742.1" 100.00 124 100.00 100.00 1.03e-83 DBJ BAK87347 "hypothetical protein NCGM2_0457 [Pseudomonas aeruginosa NCGM2.S1]" 99.19 123 100.00 100.00 4.90e-83 DBJ BAP24871 "hypothetical protein NCGM1900_5810 [Pseudomonas aeruginosa]" 99.19 123 100.00 100.00 4.90e-83 DBJ BAP53641 "hypothetical protein NCGM1984_5708 [Pseudomonas aeruginosa]" 99.19 123 100.00 100.00 4.90e-83 DBJ BAQ42904 "hypothetical protein PA257_6346 [Pseudomonas aeruginosa]" 99.19 123 100.00 100.00 4.90e-83 DBJ BAR70520 "hypothetical protein PA8380_57290 [Pseudomonas aeruginosa]" 99.19 123 100.00 100.00 4.90e-83 EMBL CAA47150 "unnamed protein product [Pseudomonas aeruginosa PAO1]" 99.19 123 100.00 100.00 4.90e-83 EMBL CAW30199 "hypothetical protein PLES_54451 [Pseudomonas aeruginosa LESB58]" 99.19 123 100.00 100.00 4.90e-83 EMBL CCQ86077 "COG3536: Uncharacterized protein conserved in bacteria [Pseudomonas aeruginosa 18A]" 99.19 123 100.00 100.00 4.90e-83 EMBL CDH73800 "hypothetical protein P38_5626 [Pseudomonas aeruginosa MH38]" 99.19 123 100.00 100.00 4.90e-83 EMBL CDH80121 "hypothetical protein PAMH27_5773 [Pseudomonas aeruginosa MH27]" 99.19 123 100.00 100.00 4.90e-83 GB AAG08440 "hypothetical protein PA5055 [Pseudomonas aeruginosa PAO1]" 99.19 123 100.00 100.00 4.90e-83 GB AAT49749 "PA5055, partial [synthetic construct]" 99.19 124 100.00 100.00 7.25e-83 GB ABJ14439 "conserved hypothetical protein [Pseudomonas aeruginosa UCBPP-PA14]" 99.19 123 100.00 100.00 4.90e-83 GB AEO77648 "hypothetical protein PAM18_5170 [Pseudomonas aeruginosa M18]" 99.19 123 100.00 100.00 4.90e-83 GB AFM67617 "hypothetical protein PADK2_26770 [Pseudomonas aeruginosa DK2]" 99.19 123 100.00 100.00 4.90e-83 REF NP_253742 "hypothetical protein PA5055 [Pseudomonas aeruginosa PAO1]" 99.19 123 100.00 100.00 4.90e-83 REF WP_003095857 "MULTISPECIES: hypothetical protein [Pseudomonas]" 99.19 123 100.00 100.00 4.90e-83 REF WP_003121209 "1-(5-phosphoribosyl)-5-((5-phosphoribosylamino)methylideneamino)imidazole-4-carboxamide isomerase [Pseudomonas aeruginosa]" 99.19 123 99.19 99.19 2.78e-82 REF WP_003125656 "hypothetical protein, partial [Pseudomonas aeruginosa]" 92.74 115 98.26 99.13 4.06e-76 REF WP_003135779 "MULTISPECIES: hypothetical protein [Pseudomonas]" 99.19 123 98.37 99.19 7.34e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $NP_253742.1 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa NP_253742.1 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 $NP_253742.1 'recombinant technology' . Escherichia coli BL21DE3 pSpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.2mM [U-98% 13C; U-98% 15N]protein-NP_253742.1, 50mM NaCl, 20mM Sodium Phosphate, 4.5 mM sodium azide, 95% H20/5%D20' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' $NP_253742.1 1.2 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Structure calculation using torsion angle dynamics' save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.1 loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Automated backbone assignment, peak picking, Automated side-chain assignment, NOE assignments' save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'energy refinement' stop_ _Details 'Energy refinement in a water shell using the AMBER force field' save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Chemical shift assignment' save_ save_Topspin _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task Acquisition 'data analysis' processing stop_ _Details 'Acquisition and Processing' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_15N_resolved_[1H,1H]-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Cali_resolved_[1H,1H]-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13Cali resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Caro_resolved_[1H,1H]-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13Caro resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_15_N_{1H}_-_NOE_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15 N {1H} - NOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '1.2mM [U-98% 13C; U-98% 15N]protein-NP_253742.1, 50mM NaCl, 20mM Sodium Phosphate, 4.5 mM sodium azide, 95% H20/5%D20' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.113 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA $Topspin stop_ loop_ _Experiment_label '4D APSY-HACANH' '5D APSY-HACACONH' '5D APSY-CBCACONH' '15N resolved [1H,1H]-NOESY' '13Cali resolved [1H,1H]-NOESY' '13Caro resolved [1H,1H]-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NP_253742.1 _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 MET HA H 4.401 0.024 1 2 2 2 MET HB2 H 1.956 0.024 2 3 2 2 MET HB3 H 1.956 0.024 2 4 2 2 MET HG2 H 2.581 0.024 2 5 2 2 MET HG3 H 2.631 0.024 2 6 2 2 MET HE H 2.096 0.024 1 7 2 2 MET C C 175.690 0.15 1 8 2 2 MET CA C 55.803 0.15 1 9 2 2 MET CB C 34.003 0.15 1 10 2 2 MET CG C 32.333 0.15 1 11 2 2 MET CE C 17.483 0.15 1 12 3 3 ARG H H 8.581 0.024 1 13 3 3 ARG HA H 4.176 0.024 1 14 3 3 ARG HB2 H 1.341 0.024 2 15 3 3 ARG HB3 H 1.341 0.024 2 16 3 3 ARG HG2 H 1.007 0.024 2 17 3 3 ARG HG3 H 1.007 0.024 2 18 3 3 ARG HD2 H 2.442 0.024 2 19 3 3 ARG HD3 H 2.291 0.024 2 20 3 3 ARG HE H 6.759 0.024 1 21 3 3 ARG CA C 54.800 0.15 1 22 3 3 ARG CB C 29.924 0.15 1 23 3 3 ARG CG C 26.584 0.15 1 24 3 3 ARG CD C 43.097 0.15 1 25 3 3 ARG N N 124.124 0.12 1 26 3 3 ARG NE N 84.589 0.12 1 27 4 4 ILE H H 7.906 0.024 1 28 4 4 ILE HA H 3.652 0.024 1 29 4 4 ILE HB H 1.270 0.024 1 30 4 4 ILE HG12 H 0.969 0.024 2 31 4 4 ILE HG13 H 0.071 0.024 2 32 4 4 ILE HG2 H 0.076 0.024 1 33 4 4 ILE HD1 H 0.434 0.024 1 34 4 4 ILE CA C 58.241 0.15 1 35 4 4 ILE CB C 39.235 0.15 1 36 4 4 ILE CG1 C 27.157 0.15 1 37 4 4 ILE CG2 C 15.580 0.15 1 38 4 4 ILE CD1 C 12.463 0.15 1 39 4 4 ILE N N 126.819 0.12 1 40 5 5 PRO HA H 3.788 0.024 1 41 5 5 PRO HB2 H 1.377 0.024 2 42 5 5 PRO HB3 H 1.407 0.024 2 43 5 5 PRO HG2 H 1.694 0.024 2 44 5 5 PRO HG3 H 1.599 0.024 2 45 5 5 PRO HD2 H 2.540 0.024 2 46 5 5 PRO HD3 H 3.606 0.024 2 47 5 5 PRO C C 176.336 0.15 1 48 5 5 PRO CA C 63.454 0.15 1 49 5 5 PRO CB C 31.919 0.15 1 50 5 5 PRO CG C 27.435 0.15 1 51 5 5 PRO CD C 51.758 0.15 1 52 6 6 SER H H 9.063 0.024 1 53 6 6 SER HA H 4.131 0.024 1 54 6 6 SER HB2 H 3.636 0.024 2 55 6 6 SER HB3 H 3.827 0.024 2 56 6 6 SER C C 174.785 0.15 1 57 6 6 SER CA C 59.429 0.15 1 58 6 6 SER CB C 63.278 0.15 1 59 6 6 SER N N 118.662 0.12 1 60 7 7 ALA H H 7.432 0.024 1 61 7 7 ALA HA H 4.354 0.024 1 62 7 7 ALA HB H 1.171 0.024 1 63 7 7 ALA C C 174.606 0.15 1 64 7 7 ALA CA C 52.439 0.15 1 65 7 7 ALA CB C 22.301 0.15 1 66 7 7 ALA N N 120.264 0.12 1 67 8 8 ILE H H 8.214 0.024 1 68 8 8 ILE HA H 4.536 0.024 1 69 8 8 ILE HB H 1.567 0.024 1 70 8 8 ILE HG12 H 1.327 0.024 2 71 8 8 ILE HG13 H 0.780 0.024 2 72 8 8 ILE HG2 H 0.663 0.024 1 73 8 8 ILE HD1 H 0.844 0.024 1 74 8 8 ILE C C 175.220 0.15 1 75 8 8 ILE CA C 60.663 0.15 1 76 8 8 ILE CB C 41.414 0.15 1 77 8 8 ILE CG1 C 27.407 0.15 1 78 8 8 ILE CG2 C 18.057 0.15 1 79 8 8 ILE CD1 C 15.085 0.15 1 80 8 8 ILE N N 120.308 0.12 1 81 9 9 GLN H H 8.886 0.024 1 82 9 9 GLN HA H 4.495 0.024 1 83 9 9 GLN HB2 H 1.736 0.024 2 84 9 9 GLN HB3 H 1.536 0.024 2 85 9 9 GLN HG2 H 1.857 0.024 2 86 9 9 GLN HG3 H 1.857 0.024 2 87 9 9 GLN HE21 H 6.701 0.024 2 88 9 9 GLN HE22 H 7.325 0.024 2 89 9 9 GLN C C 173.296 0.15 1 90 9 9 GLN CA C 54.428 0.15 1 91 9 9 GLN CB C 32.152 0.15 1 92 9 9 GLN CG C 33.391 0.15 1 93 9 9 GLN N N 124.882 0.12 1 94 9 9 GLN NE2 N 111.282 0.12 1 95 10 10 LEU H H 8.791 0.024 1 96 10 10 LEU HA H 4.403 0.024 1 97 10 10 LEU HB2 H 1.774 0.024 2 98 10 10 LEU HB3 H 1.007 0.024 2 99 10 10 LEU HG H 1.223 0.024 1 100 10 10 LEU HD1 H 0.629 0.024 2 101 10 10 LEU HD2 H 0.600 0.024 2 102 10 10 LEU C C 175.169 0.15 1 103 10 10 LEU CA C 54.452 0.15 1 104 10 10 LEU CB C 42.758 0.15 1 105 10 10 LEU CG C 27.739 0.15 1 106 10 10 LEU CD1 C 25.569 0.15 2 107 10 10 LEU CD2 C 23.900 0.15 2 108 10 10 LEU N N 127.952 0.12 1 109 11 11 HIS H H 8.852 0.024 1 110 11 11 HIS HA H 4.880 0.024 1 111 11 11 HIS HB2 H 3.272 0.024 2 112 11 11 HIS HB3 H 3.089 0.024 2 113 11 11 HIS HD2 H 6.934 0.024 1 114 11 11 HIS HE1 H 8.081 0.024 1 115 11 11 HIS C C 174.996 0.15 1 116 11 11 HIS CA C 53.934 0.15 1 117 11 11 HIS CB C 28.722 0.15 1 118 11 11 HIS CD2 C 120.672 0.15 1 119 11 11 HIS CE1 C 137.100 0.15 1 120 11 11 HIS N N 127.677 0.12 1 121 11 11 HIS ND1 N 201.737 0.12 1 122 12 12 LYS H H 8.775 0.024 1 123 12 12 LYS HA H 3.882 0.024 1 124 12 12 LYS HB2 H 1.813 0.024 2 125 12 12 LYS HB3 H 1.745 0.024 2 126 12 12 LYS HG2 H 1.454 0.024 2 127 12 12 LYS HG3 H 1.303 0.024 2 128 12 12 LYS HD2 H 1.664 0.024 2 129 12 12 LYS HD3 H 1.664 0.024 2 130 12 12 LYS HE2 H 2.935 0.024 2 131 12 12 LYS HE3 H 2.935 0.024 2 132 12 12 LYS CA C 60.615 0.15 1 133 12 12 LYS CB C 32.555 0.15 1 134 12 12 LYS CG C 26.240 0.15 1 135 12 12 LYS CD C 29.695 0.15 1 136 12 12 LYS CE C 42.748 0.15 1 137 12 12 LYS N N 124.566 0.12 1 138 13 13 ALA H H 8.869 0.024 1 139 13 13 ALA HA H 4.146 0.024 1 140 13 13 ALA HB H 1.411 0.024 1 141 13 13 ALA C C 178.803 0.15 1 142 13 13 ALA CA C 55.090 0.15 1 143 13 13 ALA CB C 18.155 0.15 1 144 13 13 ALA N N 121.530 0.12 1 145 14 14 SER H H 7.374 0.024 1 146 14 14 SER HA H 4.436 0.024 1 147 14 14 SER HB2 H 3.929 0.024 2 148 14 14 SER HB3 H 3.700 0.024 2 149 14 14 SER CA C 57.540 0.15 1 150 14 14 SER CB C 63.271 0.15 1 151 14 14 SER N N 108.735 0.12 1 152 15 15 LYS H H 7.954 0.024 1 153 15 15 LYS HA H 4.220 0.024 1 154 15 15 LYS HB2 H 1.900 0.024 2 155 15 15 LYS HB3 H 2.218 0.024 2 156 15 15 LYS HG2 H 1.517 0.024 2 157 15 15 LYS HG3 H 1.341 0.024 2 158 15 15 LYS HD2 H 1.627 0.024 2 159 15 15 LYS HD3 H 1.795 0.024 2 160 15 15 LYS HE3 H 2.937 0.024 2 161 15 15 LYS C C 175.226 0.15 1 162 15 15 LYS CA C 56.545 0.15 1 163 15 15 LYS CB C 30.562 0.15 1 164 15 15 LYS CG C 25.088 0.15 1 165 15 15 LYS CD C 29.680 0.15 1 166 15 15 LYS CE C 42.839 0.15 1 167 15 15 LYS N N 120.821 0.12 1 168 16 16 THR H H 7.875 0.024 1 169 16 16 THR HA H 4.715 0.024 1 170 16 16 THR HB H 3.621 0.024 1 171 16 16 THR HG2 H 0.835 0.024 1 172 16 16 THR C C 171.307 0.15 1 173 16 16 THR CA C 61.690 0.15 1 174 16 16 THR CB C 73.024 0.15 1 175 16 16 THR CG2 C 21.748 0.15 1 176 16 16 THR N N 111.730 0.12 1 177 17 17 LEU H H 8.665 0.024 1 178 17 17 LEU HA H 4.786 0.024 1 179 17 17 LEU HB2 H 0.818 0.024 2 180 17 17 LEU HB3 H 1.912 0.024 2 181 17 17 LEU HG H 1.226 0.024 1 182 17 17 LEU HD1 H 0.590 0.024 2 183 17 17 LEU HD2 H 0.623 0.024 2 184 17 17 LEU C C 174.395 0.15 1 185 17 17 LEU CA C 53.067 0.15 1 186 17 17 LEU CB C 45.916 0.15 1 187 17 17 LEU CG C 27.461 0.15 1 188 17 17 LEU CD1 C 26.393 0.15 2 189 17 17 LEU CD2 C 24.029 0.15 2 190 17 17 LEU N N 127.371 0.12 1 191 18 18 THR H H 9.306 0.024 1 192 18 18 THR HA H 5.470 0.024 1 193 18 18 THR HB H 3.851 0.024 1 194 18 18 THR HG2 H 1.053 0.024 1 195 18 18 THR C C 174.011 0.15 1 196 18 18 THR CA C 62.404 0.15 1 197 18 18 THR CB C 70.407 0.15 1 198 18 18 THR CG2 C 22.062 0.15 1 199 18 18 THR N N 126.281 0.12 1 200 19 19 LEU H H 8.965 0.024 1 201 19 19 LEU HA H 4.828 0.024 1 202 19 19 LEU HB2 H 1.212 0.024 2 203 19 19 LEU HB3 H 1.810 0.024 2 204 19 19 LEU HG H 1.579 0.024 1 205 19 19 LEU HD1 H 1.013 0.024 2 206 19 19 LEU HD2 H 0.865 0.024 2 207 19 19 LEU C C 174.697 0.15 1 208 19 19 LEU CA C 53.007 0.15 1 209 19 19 LEU CB C 46.035 0.15 1 210 19 19 LEU CG C 27.516 0.15 1 211 19 19 LEU CD1 C 27.530 0.15 2 212 19 19 LEU CD2 C 24.999 0.15 2 213 19 19 LEU N N 126.207 0.12 1 214 20 20 ARG H H 8.157 0.024 1 215 20 20 ARG HA H 5.179 0.024 1 216 20 20 ARG HB2 H 1.582 0.024 2 217 20 20 ARG HB3 H 1.388 0.024 2 218 20 20 ARG HG2 H 1.276 0.024 2 219 20 20 ARG HG3 H 1.194 0.024 2 220 20 20 ARG HD2 H 3.013 0.024 2 221 20 20 ARG HD3 H 2.920 0.024 2 222 20 20 ARG HE H 6.995 0.024 1 223 20 20 ARG C C 174.551 0.15 1 224 20 20 ARG CA C 54.328 0.15 1 225 20 20 ARG CB C 32.888 0.15 1 226 20 20 ARG CG C 27.904 0.15 1 227 20 20 ARG CD C 43.512 0.15 1 228 20 20 ARG N N 121.742 0.12 1 229 20 20 ARG NE N 83.498 0.12 1 230 21 21 TYR H H 9.002 0.024 1 231 21 21 TYR HA H 4.723 0.024 1 232 21 21 TYR HB2 H 2.954 0.024 2 233 21 21 TYR HB3 H 3.028 0.024 2 234 21 21 TYR HD1 H 6.380 0.024 3 235 21 21 TYR HD2 H 6.380 0.024 3 236 21 21 TYR HE1 H 6.193 0.024 3 237 21 21 TYR HE2 H 6.193 0.024 3 238 21 21 TYR C C 176.483 0.15 1 239 21 21 TYR CA C 56.613 0.15 1 240 21 21 TYR CB C 38.899 0.15 1 241 21 21 TYR CD1 C 132.860 0.15 3 242 21 21 TYR CE1 C 117.946 0.15 3 243 21 21 TYR N N 125.296 0.12 1 244 22 22 GLY H H 8.556 0.024 1 245 22 22 GLY HA2 H 3.988 0.024 2 246 22 22 GLY HA3 H 3.508 0.024 2 247 22 22 GLY C C 174.573 0.15 1 248 22 22 GLY CA C 47.463 0.15 1 249 22 22 GLY N N 113.533 0.12 1 250 23 23 GLU H H 8.972 0.024 1 251 23 23 GLU HA H 4.162 0.024 1 252 23 23 GLU HB2 H 2.134 0.024 2 253 23 23 GLU HB3 H 1.765 0.024 2 254 23 23 GLU HG2 H 2.223 0.024 2 255 23 23 GLU HG3 H 2.145 0.024 2 256 23 23 GLU C C 176.319 0.15 1 257 23 23 GLU CA C 56.576 0.15 1 258 23 23 GLU CB C 30.266 0.15 1 259 23 23 GLU CG C 36.472 0.15 1 260 23 23 GLU N N 126.701 0.12 1 261 24 24 ASP H H 7.788 0.024 1 262 24 24 ASP HA H 4.637 0.024 1 263 24 24 ASP HB2 H 2.834 0.024 2 264 24 24 ASP HB3 H 2.399 0.024 2 265 24 24 ASP CA C 54.296 0.15 1 266 24 24 ASP CB C 43.014 0.15 1 267 24 24 ASP N N 120.306 0.12 1 268 25 25 SER H H 8.185 0.024 1 269 25 25 SER HA H 5.069 0.024 1 270 25 25 SER HB2 H 3.431 0.024 2 271 25 25 SER HB3 H 3.322 0.024 2 272 25 25 SER C C 172.757 0.15 1 273 25 25 SER CA C 57.427 0.15 1 274 25 25 SER CB C 65.181 0.15 1 275 25 25 SER N N 116.968 0.12 1 276 26 26 TYR H H 8.914 0.024 1 277 26 26 TYR HA H 4.606 0.024 1 278 26 26 TYR HB2 H 2.769 0.024 2 279 26 26 TYR HB3 H 2.687 0.024 2 280 26 26 TYR HD1 H 7.040 0.024 3 281 26 26 TYR HD2 H 7.040 0.024 3 282 26 26 TYR HE1 H 6.631 0.024 3 283 26 26 TYR HE2 H 6.631 0.024 3 284 26 26 TYR CA C 57.031 0.15 1 285 26 26 TYR CB C 42.374 0.15 1 286 26 26 TYR CD1 C 134.171 0.15 3 287 26 26 TYR CE1 C 117.465 0.15 3 288 26 26 TYR N N 123.035 0.12 1 289 27 27 ASP H H 8.693 0.024 1 290 27 27 ASP HA H 5.006 0.024 1 291 27 27 ASP HB2 H 2.435 0.024 2 292 27 27 ASP HB3 H 2.165 0.024 2 293 27 27 ASP CA C 53.178 0.15 1 294 27 27 ASP CB C 42.200 0.15 1 295 27 27 ASP N N 123.090 0.12 1 296 28 28 LEU H H 9.365 0.024 1 297 28 28 LEU HA H 4.767 0.024 1 298 28 28 LEU HB2 H 1.106 0.024 2 299 28 28 LEU HB3 H 2.137 0.024 2 300 28 28 LEU HG H 1.606 0.024 1 301 28 28 LEU HD1 H 0.666 0.024 2 302 28 28 LEU HD2 H 0.841 0.024 2 303 28 28 LEU CA C 51.338 0.15 1 304 28 28 LEU CB C 43.025 0.15 1 305 28 28 LEU CG C 27.684 0.15 1 306 28 28 LEU CD1 C 25.182 0.15 2 307 28 28 LEU CD2 C 26.500 0.15 2 308 28 28 LEU N N 124.697 0.12 1 309 29 29 PRO HA H 4.638 0.024 1 310 29 29 PRO HB2 H 2.585 0.024 2 311 29 29 PRO HB3 H 1.680 0.024 2 312 29 29 PRO HG2 H 1.816 0.024 2 313 29 29 PRO HG3 H 1.771 0.024 2 314 29 29 PRO HD2 H 3.954 0.024 2 315 29 29 PRO HD3 H 3.074 0.024 2 316 29 29 PRO C C 177.520 0.15 1 317 29 29 PRO CA C 62.393 0.15 1 318 29 29 PRO CB C 33.536 0.15 1 319 29 29 PRO CG C 27.812 0.15 1 320 29 29 PRO CD C 51.237 0.15 1 321 30 30 ALA H H 9.020 0.024 1 322 30 30 ALA HA H 3.917 0.024 1 323 30 30 ALA HB H 1.460 0.024 1 324 30 30 ALA C C 178.706 0.15 1 325 30 30 ALA CA C 56.237 0.15 1 326 30 30 ALA CB C 20.250 0.15 1 327 30 30 ALA N N 125.956 0.12 1 328 31 31 GLU H H 9.166 0.024 1 329 31 31 GLU HA H 3.554 0.024 1 330 31 31 GLU HB2 H 1.809 0.024 2 331 31 31 GLU HB3 H 2.121 0.024 2 332 31 31 GLU HG2 H 1.971 0.024 2 333 31 31 GLU HG3 H 2.112 0.024 2 334 31 31 GLU C C 177.039 0.15 1 335 31 31 GLU CA C 60.022 0.15 1 336 31 31 GLU CB C 30.309 0.15 1 337 31 31 GLU CG C 35.728 0.15 1 338 31 31 GLU N N 118.196 0.12 1 339 32 32 PHE H H 6.291 0.024 1 340 32 32 PHE HA H 3.954 0.024 1 341 32 32 PHE HB2 H 2.918 0.024 2 342 32 32 PHE HB3 H 3.163 0.024 2 343 32 32 PHE HD1 H 7.075 0.024 3 344 32 32 PHE HD2 H 7.075 0.024 3 345 32 32 PHE HE1 H 7.108 0.024 3 346 32 32 PHE HE2 H 7.108 0.024 3 347 32 32 PHE C C 177.590 0.15 1 348 32 32 PHE CA C 61.609 0.15 1 349 32 32 PHE CB C 38.732 0.15 1 350 32 32 PHE CD1 C 130.735 0.15 3 351 32 32 PHE CE1 C 132.030 0.15 3 352 32 32 PHE N N 115.356 0.12 1 353 33 33 LEU H H 7.962 0.024 1 354 33 33 LEU HA H 3.734 0.024 1 355 33 33 LEU HB2 H 2.072 0.024 2 356 33 33 LEU HB3 H 1.276 0.024 2 357 33 33 LEU HG H 1.623 0.024 1 358 33 33 LEU HD1 H 0.708 0.024 2 359 33 33 LEU HD2 H 0.593 0.024 2 360 33 33 LEU C C 177.326 0.15 1 361 33 33 LEU CA C 58.227 0.15 1 362 33 33 LEU CB C 42.775 0.15 1 363 33 33 LEU CG C 27.225 0.15 1 364 33 33 LEU CD1 C 27.451 0.15 2 365 33 33 LEU CD2 C 23.103 0.15 2 366 33 33 LEU N N 119.865 0.12 1 367 34 34 ARG H H 8.662 0.024 1 368 34 34 ARG HA H 3.175 0.024 1 369 34 34 ARG HB2 H 1.041 0.024 2 370 34 34 ARG HB3 H 1.627 0.024 2 371 34 34 ARG HG2 H 0.718 0.024 2 372 34 34 ARG HG3 H 0.718 0.024 2 373 34 34 ARG HD2 H 2.109 0.024 2 374 34 34 ARG HD3 H 1.744 0.024 2 375 34 34 ARG HE H 10.256 0.024 1 376 34 34 ARG C C 180.116 0.15 1 377 34 34 ARG CA C 57.471 0.15 1 378 34 34 ARG CB C 29.033 0.15 1 379 34 34 ARG CG C 27.667 0.15 1 380 34 34 ARG CD C 40.335 0.15 1 381 34 34 ARG N N 117.517 0.12 1 382 34 34 ARG NE N 88.640 0.12 1 383 35 35 VAL H H 7.880 0.024 1 384 35 35 VAL HA H 3.675 0.024 1 385 35 35 VAL HB H 1.910 0.024 1 386 35 35 VAL HG1 H -0.023 0.024 2 387 35 35 VAL HG2 H 0.592 0.024 2 388 35 35 VAL C C 175.234 0.15 1 389 35 35 VAL CA C 63.075 0.15 1 390 35 35 VAL CB C 31.102 0.15 1 391 35 35 VAL CG1 C 16.866 0.15 2 392 35 35 VAL CG2 C 20.278 0.15 2 393 35 35 VAL N N 111.173 0.12 1 394 36 36 HIS H H 6.886 0.024 1 395 36 36 HIS HA H 4.470 0.024 1 396 36 36 HIS HB2 H 3.576 0.024 2 397 36 36 HIS HB3 H 2.295 0.024 2 398 36 36 HIS HD2 H 6.928 0.024 1 399 36 36 HIS C C 174.018 0.15 1 400 36 36 HIS CA C 57.478 0.15 1 401 36 36 HIS CB C 28.527 0.15 1 402 36 36 HIS CD2 C 126.195 0.15 1 403 36 36 HIS N N 116.692 0.12 1 404 37 37 SER H H 6.864 0.024 1 405 37 37 SER HA H 4.534 0.024 1 406 37 37 SER HB2 H 3.986 0.024 2 407 37 37 SER HB3 H 3.732 0.024 2 408 37 37 SER CA C 56.394 0.15 1 409 37 37 SER CB C 63.731 0.15 1 410 37 37 SER N N 117.430 0.12 1 411 38 38 PRO HA H 4.260 0.024 1 412 38 38 PRO HB2 H 1.710 0.024 2 413 38 38 PRO HB3 H 1.592 0.024 2 414 38 38 PRO HG2 H 1.422 0.024 2 415 38 38 PRO HG3 H 1.145 0.024 2 416 38 38 PRO HD2 H 2.913 0.024 2 417 38 38 PRO HD3 H 2.798 0.024 2 418 38 38 PRO C C 176.654 0.15 1 419 38 38 PRO CA C 62.851 0.15 1 420 38 38 PRO CB C 32.066 0.15 1 421 38 38 PRO CG C 27.340 0.15 1 422 38 38 PRO CD C 50.212 0.15 1 423 39 39 SER H H 8.158 0.024 1 424 39 39 SER HA H 4.354 0.024 1 425 39 39 SER HB2 H 3.754 0.024 2 426 39 39 SER HB3 H 3.814 0.024 2 427 39 39 SER C C 174.404 0.15 1 428 39 39 SER CA C 57.978 0.15 1 429 39 39 SER CB C 63.947 0.15 1 430 39 39 SER N N 116.237 0.12 1 431 40 40 ALA H H 8.451 0.024 1 432 40 40 ALA HA H 4.165 0.024 1 433 40 40 ALA HB H 1.286 0.024 1 434 40 40 ALA C C 177.853 0.15 1 435 40 40 ALA CA C 52.993 0.15 1 436 40 40 ALA CB C 19.339 0.15 1 437 40 40 ALA N N 127.229 0.12 1 438 41 41 GLU H H 8.262 0.024 1 439 41 41 GLU HA H 4.140 0.024 1 440 41 41 GLU HB2 H 1.829 0.024 2 441 41 41 GLU HB3 H 1.931 0.024 2 442 41 41 GLU HG2 H 2.149 0.024 2 443 41 41 GLU HG3 H 2.171 0.024 2 444 41 41 GLU C C 176.518 0.15 1 445 41 41 GLU CA C 57.025 0.15 1 446 41 41 GLU CB C 30.384 0.15 1 447 41 41 GLU CG C 36.449 0.15 1 448 41 41 GLU N N 118.957 0.12 1 449 42 42 VAL H H 7.875 0.024 1 450 42 42 VAL HA H 4.008 0.024 1 451 42 42 VAL HB H 1.948 0.024 1 452 42 42 VAL HG1 H 0.787 0.024 2 453 42 42 VAL HG2 H 0.787 0.024 2 454 42 42 VAL C C 176.069 0.15 1 455 42 42 VAL CA C 62.436 0.15 1 456 42 42 VAL CB C 32.980 0.15 1 457 42 42 VAL CG2 C 21.174 0.15 2 458 42 42 VAL N N 119.639 0.12 1 459 43 43 GLN H H 8.350 0.024 1 460 43 43 GLN HA H 4.181 0.024 1 461 43 43 GLN HB2 H 2.011 0.024 2 462 43 43 GLN HB3 H 2.011 0.024 2 463 43 43 GLN HG2 H 2.262 0.024 2 464 43 43 GLN HG3 H 2.262 0.024 2 465 43 43 GLN HE21 H 6.768 0.024 2 466 43 43 GLN HE22 H 7.429 0.024 2 467 43 43 GLN C C 176.638 0.15 1 468 43 43 GLN CA C 56.154 0.15 1 469 43 43 GLN CB C 29.194 0.15 1 470 43 43 GLN CG C 33.938 0.15 1 471 43 43 GLN N N 121.993 0.12 1 472 43 43 GLN NE2 N 112.373 0.12 1 473 44 44 GLY H H 8.263 0.024 1 474 44 44 GLY HA2 H 3.862 0.024 2 475 44 44 GLY HA3 H 3.721 0.024 2 476 44 44 GLY C C 174.115 0.15 1 477 44 44 GLY CA C 45.836 0.15 1 478 44 44 GLY N N 109.114 0.12 1 479 45 45 HIS H H 8.265 0.024 1 480 45 45 HIS HA H 4.572 0.024 1 481 45 45 HIS HB2 H 3.214 0.024 2 482 45 45 HIS HB3 H 3.050 0.024 2 483 45 45 HIS HD2 H 7.123 0.024 1 484 45 45 HIS HE1 H 8.336 0.024 1 485 45 45 HIS C C 174.815 0.15 1 486 45 45 HIS CA C 55.410 0.15 1 487 45 45 HIS CB C 29.163 0.15 1 488 45 45 HIS CD2 C 120.109 0.15 1 489 45 45 HIS CE1 C 136.920 0.15 1 490 45 45 HIS N N 118.219 0.12 1 491 46 46 GLY H H 8.207 0.024 1 492 46 46 GLY HA2 H 3.932 0.024 2 493 46 46 GLY HA3 H 3.784 0.024 2 494 46 46 GLY C C 173.223 0.15 1 495 46 46 GLY CA C 45.268 0.15 1 496 46 46 GLY N N 108.920 0.12 1 497 47 47 ASN H H 8.152 0.024 1 498 47 47 ASN HA H 4.936 0.024 1 499 47 47 ASN HB2 H 2.554 0.024 2 500 47 47 ASN HB3 H 2.723 0.024 2 501 47 47 ASN HD21 H 7.511 0.024 2 502 47 47 ASN HD22 H 6.838 0.024 2 503 47 47 ASN CA C 51.280 0.15 1 504 47 47 ASN CB C 38.949 0.15 1 505 47 47 ASN N N 119.471 0.12 1 506 47 47 ASN ND2 N 113.133 0.12 1 507 48 48 PRO HA H 4.365 0.024 1 508 48 48 PRO HB2 H 2.161 0.024 2 509 48 48 PRO HB3 H 1.816 0.024 2 510 48 48 PRO HG2 H 1.958 0.024 2 511 48 48 PRO HG3 H 1.906 0.024 2 512 48 48 PRO HD2 H 3.618 0.024 2 513 48 48 PRO HD3 H 3.711 0.024 2 514 48 48 PRO C C 172.644 0.15 1 515 48 48 PRO CA C 63.192 0.15 1 516 48 48 PRO CB C 32.432 0.15 1 517 48 48 PRO CG C 27.583 0.15 1 518 48 48 PRO CD C 50.864 0.15 1 519 49 49 VAL H H 8.206 0.024 1 520 49 49 VAL HA H 3.948 0.024 1 521 49 49 VAL HB H 1.879 0.024 1 522 49 49 VAL HG1 H 0.830 0.024 2 523 49 49 VAL HG2 H 0.830 0.024 2 524 49 49 VAL C C 175.968 0.15 1 525 49 49 VAL CA C 61.827 0.15 1 526 49 49 VAL CB C 33.218 0.15 1 527 49 49 VAL CG2 C 21.113 0.15 2 528 49 49 VAL N N 121.464 0.12 1 529 50 50 LEU H H 8.203 0.024 1 530 50 50 LEU HA H 4.156 0.024 1 531 50 50 LEU HB2 H 1.646 0.024 2 532 50 50 LEU HB3 H 1.448 0.024 2 533 50 50 LEU HG H 1.415 0.024 1 534 50 50 LEU HD1 H 0.624 0.024 2 535 50 50 LEU HD2 H 0.860 0.024 2 536 50 50 LEU C C 176.295 0.15 1 537 50 50 LEU CA C 55.672 0.15 1 538 50 50 LEU CB C 42.839 0.15 1 539 50 50 LEU CG C 27.038 0.15 1 540 50 50 LEU CD1 C 26.718 0.15 2 541 50 50 LEU CD2 C 23.914 0.15 2 542 50 50 LEU N N 129.261 0.12 1 543 51 51 GLN H H 8.882 0.024 1 544 51 51 GLN HA H 4.361 0.024 1 545 51 51 GLN HB2 H 1.741 0.024 2 546 51 51 GLN HB3 H 1.647 0.024 2 547 51 51 GLN HG2 H 1.995 0.024 2 548 51 51 GLN HG3 H 2.379 0.024 2 549 51 51 GLN HE21 H 7.205 0.024 2 550 51 51 GLN HE22 H 6.829 0.024 2 551 51 51 GLN CA C 53.740 0.15 1 552 51 51 GLN CB C 30.508 0.15 1 553 51 51 GLN CG C 34.010 0.15 1 554 51 51 GLN N N 125.765 0.12 1 555 51 51 GLN NE2 N 114.674 0.12 1 556 52 52 TYR H H 8.239 0.024 1 557 52 52 TYR HA H 4.608 0.024 1 558 52 52 TYR HB2 H 3.301 0.024 2 559 52 52 TYR HB3 H 2.489 0.024 2 560 52 52 TYR HD1 H 6.922 0.024 3 561 52 52 TYR HD2 H 6.922 0.024 3 562 52 52 TYR HE1 H 6.816 0.024 3 563 52 52 TYR HE2 H 6.816 0.024 3 564 52 52 TYR CA C 56.072 0.15 1 565 52 52 TYR CB C 39.268 0.15 1 566 52 52 TYR CD1 C 134.083 0.15 3 567 52 52 TYR CE1 C 118.683 0.15 3 568 52 52 TYR N N 119.700 0.12 1 569 53 53 GLY H H 8.758 0.024 1 570 53 53 GLY HA2 H 3.566 0.024 2 571 53 53 GLY HA3 H 3.780 0.024 2 572 53 53 GLY CA C 47.612 0.15 1 573 53 53 GLY N N 106.671 0.12 1 574 54 54 LYS H H 8.421 0.024 1 575 54 54 LYS HA H 4.494 0.024 1 576 54 54 LYS HB2 H 1.937 0.024 2 577 54 54 LYS HB3 H 1.773 0.024 2 578 54 54 LYS HG2 H 0.700 0.024 2 579 54 54 LYS HG3 H 0.700 0.024 2 580 54 54 LYS HD2 H 1.088 0.024 2 581 54 54 LYS HD3 H 1.336 0.024 2 582 54 54 LYS HE2 H 2.322 0.024 2 583 54 54 LYS HE3 H 2.322 0.024 2 584 54 54 LYS CA C 53.322 0.15 1 585 54 54 LYS CB C 30.424 0.15 1 586 54 54 LYS CG C 23.930 0.15 1 587 54 54 LYS CD C 27.835 0.15 1 588 54 54 LYS CE C 42.291 0.15 1 589 54 54 LYS N N 116.736 0.12 1 590 55 55 LEU H H 8.156 0.024 1 591 55 55 LEU HA H 4.065 0.024 1 592 55 55 LEU HB2 H 1.448 0.024 2 593 55 55 LEU HB3 H 1.318 0.024 2 594 55 55 LEU HG H 1.431 0.024 1 595 55 55 LEU HD1 H 0.818 0.024 2 596 55 55 LEU HD2 H 0.933 0.024 2 597 55 55 LEU CA C 58.415 0.15 1 598 55 55 LEU CB C 45.066 0.15 1 599 55 55 LEU CG C 26.683 0.15 1 600 55 55 LEU CD1 C 26.748 0.15 2 601 55 55 LEU CD2 C 23.782 0.15 2 602 55 55 LEU N N 120.537 0.12 1 603 56 56 ASN H H 8.640 0.024 1 604 56 56 ASN HA H 4.784 0.024 1 605 56 56 ASN HB2 H 2.509 0.024 2 606 56 56 ASN HB3 H 2.972 0.024 2 607 56 56 ASN HD21 H 7.368 0.024 2 608 56 56 ASN HD22 H 7.115 0.024 2 609 56 56 ASN CA C 52.570 0.15 1 610 56 56 ASN CB C 39.585 0.15 1 611 56 56 ASN N N 111.780 0.12 1 612 56 56 ASN ND2 N 113.422 0.12 1 613 57 57 VAL H H 7.737 0.024 1 614 57 57 VAL HA H 4.000 0.024 1 615 57 57 VAL HB H 2.091 0.024 1 616 57 57 VAL HG1 H 0.823 0.024 2 617 57 57 VAL HG2 H 1.200 0.024 2 618 57 57 VAL C C 172.429 0.15 1 619 57 57 VAL CA C 63.267 0.15 1 620 57 57 VAL CB C 32.156 0.15 1 621 57 57 VAL CG1 C 21.316 0.15 2 622 57 57 VAL CG2 C 23.570 0.15 2 623 57 57 VAL N N 123.446 0.12 1 624 58 58 GLY H H 9.463 0.024 1 625 58 58 GLY HA2 H 4.470 0.024 2 626 58 58 GLY HA3 H 3.576 0.024 2 627 58 58 GLY C C 173.337 0.15 1 628 58 58 GLY CA C 44.068 0.15 1 629 58 58 GLY N N 113.942 0.12 1 630 59 59 LEU H H 7.701 0.024 1 631 59 59 LEU HA H 4.423 0.024 1 632 59 59 LEU HB2 H 1.206 0.024 2 633 59 59 LEU HB3 H 1.155 0.024 2 634 59 59 LEU HG H 1.148 0.024 1 635 59 59 LEU HD1 H 0.359 0.024 2 636 59 59 LEU HD2 H 0.268 0.024 2 637 59 59 LEU C C 175.849 0.15 1 638 59 59 LEU CA C 54.320 0.15 1 639 59 59 LEU CB C 45.093 0.15 1 640 59 59 LEU CG C 27.791 0.15 1 641 59 59 LEU CD1 C 24.950 0.15 2 642 59 59 LEU CD2 C 26.579 0.15 2 643 59 59 LEU N N 121.433 0.12 1 644 60 60 VAL H H 8.779 0.024 1 645 60 60 VAL HA H 4.091 0.024 1 646 60 60 VAL HB H 1.910 0.024 1 647 60 60 VAL HG1 H 0.774 0.024 2 648 60 60 VAL HG2 H 0.572 0.024 2 649 60 60 VAL C C 175.835 0.15 1 650 60 60 VAL CA C 62.153 0.15 1 651 60 60 VAL CB C 33.041 0.15 1 652 60 60 VAL CG1 C 21.923 0.15 2 653 60 60 VAL CG2 C 19.987 0.15 2 654 60 60 VAL N N 119.800 0.12 1 655 61 61 GLY H H 7.229 0.024 1 656 61 61 GLY HA2 H 4.112 0.024 2 657 61 61 GLY HA3 H 3.726 0.024 2 658 61 61 GLY C C 170.615 0.15 1 659 61 61 GLY CA C 45.875 0.15 1 660 61 61 GLY N N 106.458 0.12 1 661 62 62 VAL H H 8.143 0.024 1 662 62 62 VAL HA H 4.635 0.024 1 663 62 62 VAL HB H 1.802 0.024 1 664 62 62 VAL HG1 H 0.687 0.024 2 665 62 62 VAL HG2 H 0.687 0.024 2 666 62 62 VAL C C 174.004 0.15 1 667 62 62 VAL CA C 60.666 0.15 1 668 62 62 VAL CB C 34.936 0.15 1 669 62 62 VAL CG2 C 22.031 0.15 2 670 62 62 VAL N N 119.079 0.12 1 671 63 63 GLU H H 8.481 0.024 1 672 63 63 GLU HA H 4.964 0.024 1 673 63 63 GLU HB2 H 1.803 0.024 2 674 63 63 GLU HB3 H 1.993 0.024 2 675 63 63 GLU HG2 H 2.071 0.024 2 676 63 63 GLU HG3 H 2.120 0.024 2 677 63 63 GLU CA C 53.003 0.15 1 678 63 63 GLU CB C 32.902 0.15 1 679 63 63 GLU CG C 35.751 0.15 1 680 63 63 GLU N N 123.839 0.12 1 681 64 64 PRO HA H 4.086 0.024 1 682 64 64 PRO HB2 H 1.909 0.024 2 683 64 64 PRO HB3 H 1.909 0.024 2 684 64 64 PRO HG2 H 2.146 0.024 2 685 64 64 PRO HG3 H 2.146 0.024 2 686 64 64 PRO HD2 H 3.718 0.024 2 687 64 64 PRO HD3 H 3.718 0.024 2 688 64 64 PRO C C 175.955 0.15 1 689 64 64 PRO CA C 62.242 0.15 1 690 64 64 PRO CB C 33.014 0.15 1 691 64 64 PRO CG C 28.070 0.15 1 692 64 64 PRO CD C 50.880 0.15 1 693 65 65 ALA H H 8.168 0.024 1 694 65 65 ALA HA H 4.537 0.024 1 695 65 65 ALA HB H 0.927 0.024 1 696 65 65 ALA C C 175.858 0.15 1 697 65 65 ALA CA C 50.340 0.15 1 698 65 65 ALA CB C 19.636 0.15 1 699 65 65 ALA N N 128.959 0.12 1 700 66 66 GLY H H 8.205 0.024 1 701 66 66 GLY HA2 H 3.710 0.024 2 702 66 66 GLY HA3 H 4.015 0.024 2 703 66 66 GLY C C 174.365 0.15 1 704 66 66 GLY CA C 45.655 0.15 1 705 66 66 GLY N N 110.034 0.12 1 706 67 67 GLN H H 8.621 0.024 1 707 67 67 GLN HA H 4.296 0.024 1 708 67 67 GLN HB2 H 1.474 0.024 2 709 67 67 GLN HB3 H 1.693 0.024 2 710 67 67 GLN HG2 H 2.026 0.024 2 711 67 67 GLN HG3 H 2.026 0.024 2 712 67 67 GLN HE21 H 7.361 0.024 2 713 67 67 GLN HE22 H 6.779 0.024 2 714 67 67 GLN C C 177.710 0.15 1 715 67 67 GLN CA C 56.739 0.15 1 716 67 67 GLN CB C 29.571 0.15 1 717 67 67 GLN CG C 34.131 0.15 1 718 67 67 GLN N N 119.706 0.12 1 719 67 67 GLN NE2 N 112.015 0.12 1 720 68 68 TYR H H 8.082 0.024 1 721 68 68 TYR HA H 4.915 0.024 1 722 68 68 TYR HB2 H 3.343 0.024 2 723 68 68 TYR HB3 H 2.866 0.024 2 724 68 68 TYR HD1 H 7.152 0.024 3 725 68 68 TYR HD2 H 7.152 0.024 3 726 68 68 TYR HE1 H 6.797 0.024 3 727 68 68 TYR HE2 H 6.797 0.024 3 728 68 68 TYR C C 173.814 0.15 1 729 68 68 TYR CA C 57.906 0.15 1 730 68 68 TYR CB C 39.992 0.15 1 731 68 68 TYR CD1 C 133.474 0.15 3 732 68 68 TYR CE1 C 118.551 0.15 3 733 68 68 TYR N N 115.474 0.12 1 734 69 69 ALA H H 6.797 0.024 1 735 69 69 ALA HA H 3.998 0.024 1 736 69 69 ALA HB H 0.903 0.024 1 737 69 69 ALA C C 174.605 0.15 1 738 69 69 ALA CA C 50.690 0.15 1 739 69 69 ALA CB C 23.797 0.15 1 740 69 69 ALA N N 118.739 0.12 1 741 70 70 LEU H H 8.044 0.024 1 742 70 70 LEU HA H 4.444 0.024 1 743 70 70 LEU HB2 H 1.092 0.024 2 744 70 70 LEU HB3 H 1.058 0.024 2 745 70 70 LEU HG H 1.106 0.024 1 746 70 70 LEU HD1 H 0.662 0.024 2 747 70 70 LEU HD2 H 0.623 0.024 2 748 70 70 LEU C C 174.425 0.15 1 749 70 70 LEU CA C 53.140 0.15 1 750 70 70 LEU CB C 46.144 0.15 1 751 70 70 LEU CG C 26.161 0.15 1 752 70 70 LEU CD1 C 24.852 0.15 2 753 70 70 LEU CD2 C 24.159 0.15 2 754 70 70 LEU N N 119.112 0.12 1 755 71 71 LYS H H 9.081 0.024 1 756 71 71 LYS HA H 4.986 0.024 1 757 71 71 LYS HB2 H 1.364 0.024 2 758 71 71 LYS HB3 H 1.699 0.024 2 759 71 71 LYS HG2 H 0.914 0.024 2 760 71 71 LYS HG3 H 1.100 0.024 2 761 71 71 LYS HD2 H 1.422 0.024 2 762 71 71 LYS HD3 H 1.516 0.024 2 763 71 71 LYS HE2 H 2.730 0.024 2 764 71 71 LYS HE3 H 2.730 0.024 2 765 71 71 LYS C C 175.740 0.15 1 766 71 71 LYS CA C 55.010 0.15 1 767 71 71 LYS CB C 34.371 0.15 1 768 71 71 LYS CG C 25.000 0.15 1 769 71 71 LYS CD C 29.768 0.15 1 770 71 71 LYS CE C 41.954 0.15 1 771 71 71 LYS N N 122.076 0.12 1 772 72 72 LEU H H 8.558 0.024 1 773 72 72 LEU HA H 4.654 0.024 1 774 72 72 LEU HB2 H 1.458 0.024 2 775 72 72 LEU HB3 H 0.756 0.024 2 776 72 72 LEU HG H 1.260 0.024 1 777 72 72 LEU HD1 H 0.142 0.024 2 778 72 72 LEU HD2 H 0.319 0.024 2 779 72 72 LEU C C 174.781 0.15 1 780 72 72 LEU CA C 53.909 0.15 1 781 72 72 LEU CB C 43.074 0.15 1 782 72 72 LEU CG C 29.190 0.15 1 783 72 72 LEU CD1 C 24.983 0.15 2 784 72 72 LEU CD2 C 25.835 0.15 2 785 72 72 LEU N N 129.976 0.12 1 786 73 73 SER H H 7.963 0.024 1 787 73 73 SER HA H 5.012 0.024 1 788 73 73 SER HB2 H 3.339 0.024 2 789 73 73 SER HB3 H 3.707 0.024 2 790 73 73 SER C C 173.350 0.15 1 791 73 73 SER CA C 56.999 0.15 1 792 73 73 SER CB C 64.545 0.15 1 793 73 73 SER N N 115.819 0.12 1 794 74 74 PHE H H 9.159 0.024 1 795 74 74 PHE HA H 5.480 0.024 1 796 74 74 PHE HB2 H 3.146 0.024 2 797 74 74 PHE HB3 H 3.598 0.024 2 798 74 74 PHE HD1 H 7.360 0.024 3 799 74 74 PHE HD2 H 7.360 0.024 3 800 74 74 PHE HE1 H 6.828 0.024 3 801 74 74 PHE HE2 H 6.828 0.024 3 802 74 74 PHE C C 177.193 0.15 1 803 74 74 PHE CA C 56.528 0.15 1 804 74 74 PHE CB C 42.339 0.15 1 805 74 74 PHE CD1 C 131.579 0.15 3 806 74 74 PHE CE1 C 128.800 0.15 3 807 74 74 PHE N N 123.561 0.12 1 808 75 75 ASP H H 8.672 0.024 1 809 75 75 ASP HA H 4.475 0.024 1 810 75 75 ASP HB2 H 2.337 0.024 2 811 75 75 ASP HB3 H 3.186 0.024 2 812 75 75 ASP C C 175.706 0.15 1 813 75 75 ASP CA C 54.630 0.15 1 814 75 75 ASP CB C 39.445 0.15 1 815 75 75 ASP N N 120.551 0.12 1 816 76 76 ASP H H 8.020 0.024 1 817 76 76 ASP HA H 4.655 0.024 1 818 76 76 ASP HB2 H 2.558 0.024 2 819 76 76 ASP HB3 H 2.973 0.024 2 820 76 76 ASP C C 177.632 0.15 1 821 76 76 ASP CA C 53.237 0.15 1 822 76 76 ASP CB C 40.244 0.15 1 823 76 76 ASP N N 117.211 0.12 1 824 77 77 GLY H H 7.963 0.024 1 825 77 77 GLY HA2 H 4.245 0.024 2 826 77 77 GLY HA3 H 3.688 0.024 2 827 77 77 GLY C C 173.803 0.15 1 828 77 77 GLY CA C 45.370 0.15 1 829 77 77 GLY N N 108.290 0.12 1 830 78 78 HIS H H 7.983 0.024 1 831 78 78 HIS HA H 4.631 0.024 1 832 78 78 HIS HB2 H 3.311 0.024 2 833 78 78 HIS HB3 H 2.823 0.024 2 834 78 78 HIS HD2 H 6.671 0.024 1 835 78 78 HIS HE1 H 7.689 0.024 1 836 78 78 HIS C C 174.202 0.15 1 837 78 78 HIS CA C 56.447 0.15 1 838 78 78 HIS CB C 30.385 0.15 1 839 78 78 HIS CD2 C 124.342 0.15 1 840 78 78 HIS CE1 C 139.215 0.15 1 841 78 78 HIS N N 121.047 0.12 1 842 79 79 ASP H H 7.995 0.024 1 843 79 79 ASP HA H 5.105 0.024 1 844 79 79 ASP HB2 H 2.536 0.024 2 845 79 79 ASP HB3 H 2.536 0.024 2 846 79 79 ASP CA C 53.341 0.15 1 847 79 79 ASP CB C 42.778 0.15 1 848 79 79 ASP N N 126.046 0.12 1 849 80 80 SER HA H 4.380 0.024 1 850 80 80 SER HB2 H 3.806 0.024 2 851 80 80 SER HB3 H 3.984 0.024 2 852 80 80 SER CA C 58.429 0.15 1 853 80 80 SER CB C 65.243 0.15 1 854 81 81 GLY H H 8.519 0.024 1 855 81 81 GLY HA2 H 4.330 0.024 2 856 81 81 GLY HA3 H 3.580 0.024 2 857 81 81 GLY CA C 45.589 0.15 1 858 81 81 GLY N N 111.790 0.12 1 859 83 83 PHE HA H 4.617 0.024 1 860 83 83 PHE HB2 H 2.661 0.024 2 861 83 83 PHE HB3 H 3.228 0.024 2 862 83 83 PHE HD1 H 7.283 0.024 3 863 83 83 PHE HD2 H 7.283 0.024 3 864 83 83 PHE HE1 H 7.382 0.024 3 865 83 83 PHE HZ H 7.540 0.024 1 866 83 83 PHE CA C 56.814 0.15 1 867 83 83 PHE CB C 39.164 0.15 1 868 83 83 PHE CD1 C 132.750 0.15 3 869 83 83 PHE CE1 C 132.255 0.15 3 870 83 83 PHE CZ C 130.103 0.15 1 871 84 84 THR HA H 4.515 0.024 1 872 84 84 THR HB H 4.807 0.024 1 873 84 84 THR HG2 H 1.260 0.024 1 874 84 84 THR CA C 60.880 0.15 1 875 84 84 THR CB C 70.740 0.15 1 876 84 84 THR CG2 C 22.321 0.15 1 877 85 85 TRP H H 7.649 0.024 1 878 85 85 TRP HA H 5.039 0.024 1 879 85 85 TRP HB2 H 3.654 0.024 2 880 85 85 TRP HB3 H 3.172 0.024 2 881 85 85 TRP HD1 H 7.385 0.024 1 882 85 85 TRP HE1 H 9.826 0.024 1 883 85 85 TRP HE3 H 7.796 0.024 1 884 85 85 TRP HZ2 H 7.283 0.024 1 885 85 85 TRP HZ3 H 6.615 0.024 1 886 85 85 TRP HH2 H 6.875 0.024 1 887 85 85 TRP CA C 59.265 0.15 1 888 85 85 TRP CB C 30.155 0.15 1 889 85 85 TRP CD1 C 128.210 0.15 1 890 85 85 TRP CE3 C 121.409 0.15 1 891 85 85 TRP CZ2 C 114.843 0.15 1 892 85 85 TRP CZ3 C 121.303 0.15 1 893 85 85 TRP CH2 C 124.301 0.15 1 894 85 85 TRP N N 118.669 0.12 1 895 85 85 TRP NE1 N 128.084 0.12 1 896 86 86 ASP H H 8.823 0.024 1 897 86 86 ASP HA H 4.587 0.024 1 898 86 86 ASP HB2 H 2.761 0.024 2 899 86 86 ASP HB3 H 2.629 0.024 2 900 86 86 ASP CA C 57.580 0.15 1 901 86 86 ASP CB C 40.484 0.15 1 902 86 86 ASP N N 118.661 0.12 1 903 87 87 TYR H H 7.909 0.024 1 904 87 87 TYR HA H 4.573 0.024 1 905 87 87 TYR HB2 H 3.023 0.024 2 906 87 87 TYR HB3 H 3.192 0.024 2 907 87 87 TYR HD1 H 7.079 0.024 3 908 87 87 TYR HD2 H 7.079 0.024 3 909 87 87 TYR HE1 H 6.694 0.024 3 910 87 87 TYR HE2 H 6.694 0.024 3 911 87 87 TYR C C 177.708 0.15 1 912 87 87 TYR CA C 60.272 0.15 1 913 87 87 TYR CB C 39.507 0.15 1 914 87 87 TYR CD1 C 132.855 0.15 3 915 87 87 TYR CE1 C 117.864 0.15 3 916 87 87 TYR N N 123.444 0.12 1 917 88 88 LEU H H 8.977 0.024 1 918 88 88 LEU HA H 3.803 0.024 1 919 88 88 LEU HB2 H 1.981 0.024 2 920 88 88 LEU HB3 H 1.662 0.024 2 921 88 88 LEU HG H 1.762 0.024 1 922 88 88 LEU HD1 H 0.777 0.024 2 923 88 88 LEU HD2 H 0.777 0.024 2 924 88 88 LEU C C 177.346 0.15 1 925 88 88 LEU CA C 58.362 0.15 1 926 88 88 LEU CB C 42.522 0.15 1 927 88 88 LEU CG C 27.753 0.15 1 928 88 88 LEU CD1 C 26.146 0.15 2 929 88 88 LEU CD2 C 24.192 0.15 2 930 88 88 LEU N N 117.994 0.12 1 931 89 89 TYR H H 7.920 0.024 1 932 89 89 TYR HA H 3.950 0.024 1 933 89 89 TYR HB2 H 2.950 0.024 2 934 89 89 TYR HB3 H 2.950 0.024 2 935 89 89 TYR HD1 H 6.945 0.024 3 936 89 89 TYR HD2 H 6.945 0.024 3 937 89 89 TYR HE1 H 6.343 0.024 3 938 89 89 TYR HE2 H 6.343 0.024 3 939 89 89 TYR C C 178.725 0.15 1 940 89 89 TYR CA C 61.927 0.15 1 941 89 89 TYR CB C 38.604 0.15 1 942 89 89 TYR CD1 C 133.625 0.15 3 943 89 89 TYR CE1 C 117.686 0.15 3 944 89 89 TYR N N 117.017 0.12 1 945 90 90 GLU H H 7.634 0.024 1 946 90 90 GLU HA H 3.567 0.024 1 947 90 90 GLU HB2 H 2.138 0.024 2 948 90 90 GLU HB3 H 2.083 0.024 2 949 90 90 GLU C C 177.083 0.15 1 950 90 90 GLU CA C 59.806 0.15 1 951 90 90 GLU CB C 29.300 0.15 1 952 90 90 GLU N N 122.062 0.12 1 953 91 91 LEU H H 8.108 0.024 1 954 91 91 LEU HA H 3.571 0.024 1 955 91 91 LEU HB2 H 1.835 0.024 2 956 91 91 LEU HB3 H 1.084 0.024 2 957 91 91 LEU HG H 1.117 0.024 1 958 91 91 LEU HD1 H 0.501 0.024 2 959 91 91 LEU HD2 H 0.249 0.024 2 960 91 91 LEU C C 177.580 0.15 1 961 91 91 LEU CA C 57.523 0.15 1 962 91 91 LEU CB C 41.822 0.15 1 963 91 91 LEU CG C 26.051 0.15 1 964 91 91 LEU CD1 C 26.702 0.15 2 965 91 91 LEU CD2 C 22.480 0.15 2 966 91 91 LEU N N 116.670 0.12 1 967 92 92 ALA H H 8.025 0.024 1 968 92 92 ALA HA H 3.629 0.024 1 969 92 92 ALA HB H 0.861 0.024 1 970 92 92 ALA C C 178.897 0.15 1 971 92 92 ALA CA C 55.072 0.15 1 972 92 92 ALA CB C 17.676 0.15 1 973 92 92 ALA N N 115.165 0.12 1 974 93 93 THR H H 7.354 0.024 1 975 93 93 THR HA H 3.568 0.024 1 976 93 93 THR HB H 3.818 0.024 1 977 93 93 THR HG2 H 0.248 0.024 1 978 93 93 THR C C 177.067 0.15 1 979 93 93 THR CA C 63.802 0.15 1 980 93 93 THR CB C 70.349 0.15 1 981 93 93 THR CG2 C 20.939 0.15 1 982 93 93 THR N N 103.679 0.12 1 983 94 94 ARG H H 7.718 0.024 1 984 94 94 ARG HA H 4.717 0.024 1 985 94 94 ARG HB2 H 2.138 0.024 2 986 94 94 ARG HB3 H 1.632 0.024 2 987 94 94 ARG HG2 H 1.418 0.024 2 988 94 94 ARG HG3 H 1.674 0.024 2 989 94 94 ARG HD2 H 3.139 0.024 2 990 94 94 ARG HD3 H 3.085 0.024 2 991 94 94 ARG HE H 7.138 0.024 1 992 94 94 ARG C C 175.694 0.15 1 993 94 94 ARG CA C 55.172 0.15 1 994 94 94 ARG CB C 29.061 0.15 1 995 94 94 ARG CG C 27.884 0.15 1 996 94 94 ARG CD C 44.182 0.15 1 997 94 94 ARG N N 120.193 0.12 1 998 94 94 ARG NE N 85.422 0.12 1 999 95 95 LYS H H 6.532 0.024 1 1000 95 95 LYS HA H 3.771 0.024 1 1001 95 95 LYS HB2 H 1.698 0.024 2 1002 95 95 LYS HB3 H 1.416 0.024 2 1003 95 95 LYS HG2 H 0.571 0.024 2 1004 95 95 LYS HG3 H 0.272 0.024 2 1005 95 95 LYS HD2 H 1.198 0.024 2 1006 95 95 LYS HD3 H 1.267 0.024 2 1007 95 95 LYS HE2 H 2.728 0.024 2 1008 95 95 LYS HE3 H 2.616 0.024 2 1009 95 95 LYS C C 177.144 0.15 1 1010 95 95 LYS CA C 60.517 0.15 1 1011 95 95 LYS CB C 32.450 0.15 1 1012 95 95 LYS CG C 22.730 0.15 1 1013 95 95 LYS CD C 29.569 0.15 1 1014 95 95 LYS CE C 41.862 0.15 1 1015 95 95 LYS N N 120.879 0.12 1 1016 96 96 ASP H H 8.507 0.024 1 1017 96 96 ASP HA H 4.412 0.024 1 1018 96 96 ASP HB2 H 2.661 0.024 2 1019 96 96 ASP HB3 H 2.516 0.024 2 1020 96 96 ASP CA C 58.103 0.15 1 1021 96 96 ASP CB C 40.086 0.15 1 1022 96 96 ASP N N 116.590 0.12 1 1023 97 97 GLN H H 8.110 0.024 1 1024 97 97 GLN HA H 4.101 0.024 1 1025 97 97 GLN HB2 H 2.148 0.024 2 1026 97 97 GLN HB3 H 2.086 0.024 2 1027 97 97 GLN HG2 H 2.381 0.024 2 1028 97 97 GLN HG3 H 2.381 0.024 2 1029 97 97 GLN HE21 H 7.784 0.024 2 1030 97 97 GLN HE22 H 6.865 0.024 2 1031 97 97 GLN C C 177.967 0.15 1 1032 97 97 GLN CA C 58.801 0.15 1 1033 97 97 GLN CB C 28.761 0.15 1 1034 97 97 GLN CG C 33.984 0.15 1 1035 97 97 GLN N N 122.484 0.12 1 1036 97 97 GLN NE2 N 114.767 0.12 1 1037 98 98 LEU H H 8.663 0.024 1 1038 98 98 LEU HA H 4.237 0.024 1 1039 98 98 LEU HB2 H 1.879 0.024 2 1040 98 98 LEU HB3 H 1.532 0.024 2 1041 98 98 LEU HG H 1.703 0.024 1 1042 98 98 LEU HD1 H 0.723 0.024 2 1043 98 98 LEU HD2 H 0.929 0.024 2 1044 98 98 LEU C C 181.167 0.15 1 1045 98 98 LEU CA C 57.884 0.15 1 1046 98 98 LEU CB C 42.403 0.15 1 1047 98 98 LEU CG C 27.558 0.15 1 1048 98 98 LEU CD1 C 27.790 0.15 2 1049 98 98 LEU CD2 C 22.875 0.15 2 1050 98 98 LEU N N 119.665 0.12 1 1051 99 99 TRP H H 9.386 0.024 1 1052 99 99 TRP HA H 4.981 0.024 1 1053 99 99 TRP HB2 H 3.461 0.024 2 1054 99 99 TRP HD1 H 7.346 0.024 1 1055 99 99 TRP HE1 H 10.474 0.024 1 1056 99 99 TRP HE3 H 7.598 0.024 1 1057 99 99 TRP HZ2 H 7.351 0.024 1 1058 99 99 TRP HZ3 H 6.612 0.024 1 1059 99 99 TRP HH2 H 7.181 0.024 1 1060 99 99 TRP C C 176.466 0.15 1 1061 99 99 TRP CA C 59.635 0.15 1 1062 99 99 TRP CB C 30.693 0.15 1 1063 99 99 TRP CD1 C 128.250 0.15 1 1064 99 99 TRP CE3 C 120.257 0.15 1 1065 99 99 TRP CZ2 C 115.406 0.15 1 1066 99 99 TRP CZ3 C 121.943 0.15 1 1067 99 99 TRP CH2 C 123.494 0.15 1 1068 99 99 TRP N N 121.753 0.12 1 1069 99 99 TRP NE1 N 130.386 0.12 1 1070 100 100 ALA H H 7.769 0.024 1 1071 100 100 ALA HA H 3.923 0.024 1 1072 100 100 ALA HB H 1.544 0.024 1 1073 100 100 ALA C C 181.424 0.15 1 1074 100 100 ALA CA C 55.659 0.15 1 1075 100 100 ALA CB C 17.880 0.15 1 1076 100 100 ALA N N 120.302 0.12 1 1077 101 101 ASP H H 8.409 0.024 1 1078 101 101 ASP HA H 4.360 0.024 1 1079 101 101 ASP HB2 H 2.855 0.024 2 1080 101 101 ASP HB3 H 2.712 0.024 2 1081 101 101 ASP C C 178.440 0.15 1 1082 101 101 ASP CA C 57.435 0.15 1 1083 101 101 ASP CB C 40.148 0.15 1 1084 101 101 ASP N N 119.811 0.12 1 1085 102 102 TYR H H 8.111 0.024 1 1086 102 102 TYR HA H 4.289 0.024 1 1087 102 102 TYR HB2 H 3.202 0.024 2 1088 102 102 TYR HB3 H 2.959 0.024 2 1089 102 102 TYR HD1 H 6.875 0.024 3 1090 102 102 TYR HD2 H 6.875 0.024 3 1091 102 102 TYR C C 176.620 0.15 1 1092 102 102 TYR CA C 61.104 0.15 1 1093 102 102 TYR CB C 37.673 0.15 1 1094 102 102 TYR CD1 C 134.123 0.15 3 1095 102 102 TYR N N 123.522 0.12 1 1096 103 103 LEU H H 8.084 0.024 1 1097 103 103 LEU HA H 3.303 0.024 1 1098 103 103 LEU HB2 H 1.622 0.024 2 1099 103 103 LEU HB3 H 1.067 0.024 2 1100 103 103 LEU HG H 0.947 0.024 1 1101 103 103 LEU HD1 H 0.607 0.024 2 1102 103 103 LEU HD2 H 0.365 0.024 2 1103 103 103 LEU C C 180.897 0.15 1 1104 103 103 LEU CA C 57.591 0.15 1 1105 103 103 LEU CB C 41.045 0.15 1 1106 103 103 LEU CG C 25.847 0.15 1 1107 103 103 LEU CD1 C 25.672 0.15 2 1108 103 103 LEU CD2 C 22.288 0.15 2 1109 103 103 LEU N N 117.756 0.12 1 1110 104 104 ALA H H 7.703 0.024 1 1111 104 104 ALA HA H 4.063 0.024 1 1112 104 104 ALA HB H 1.434 0.024 1 1113 104 104 ALA C C 180.511 0.15 1 1114 104 104 ALA CA C 54.834 0.15 1 1115 104 104 ALA CB C 18.067 0.15 1 1116 104 104 ALA N N 121.778 0.12 1 1117 105 105 GLU H H 8.064 0.024 1 1118 105 105 GLU HA H 3.891 0.024 1 1119 105 105 GLU HB2 H 1.914 0.024 2 1120 105 105 GLU HB3 H 2.091 0.024 2 1121 105 105 GLU HG2 H 2.338 0.024 2 1122 105 105 GLU HG3 H 2.241 0.024 2 1123 105 105 GLU C C 179.995 0.15 1 1124 105 105 GLU CA C 59.159 0.15 1 1125 105 105 GLU CB C 29.163 0.15 1 1126 105 105 GLU CG C 36.133 0.15 1 1127 105 105 GLU N N 122.293 0.12 1 1128 106 106 LEU H H 8.284 0.024 1 1129 106 106 LEU HA H 3.463 0.024 1 1130 106 106 LEU HB2 H 1.203 0.024 2 1131 106 106 LEU HB3 H 1.310 0.024 2 1132 106 106 LEU HG H 0.449 0.024 1 1133 106 106 LEU HD1 H 0.480 0.024 2 1134 106 106 LEU HD2 H 0.797 0.024 2 1135 106 106 LEU C C 179.062 0.15 1 1136 106 106 LEU CA C 58.234 0.15 1 1137 106 106 LEU CB C 41.787 0.15 1 1138 106 106 LEU CG C 27.302 0.15 1 1139 106 106 LEU CD1 C 23.932 0.15 2 1140 106 106 LEU CD2 C 25.526 0.15 2 1141 106 106 LEU N N 120.364 0.12 1 1142 107 107 ALA H H 7.459 0.024 1 1143 107 107 ALA HA H 4.057 0.024 1 1144 107 107 ALA HB H 1.379 0.024 1 1145 107 107 ALA C C 181.698 0.15 1 1146 107 107 ALA CA C 54.815 0.15 1 1147 107 107 ALA CB C 17.872 0.15 1 1148 107 107 ALA N N 119.446 0.12 1 1149 108 108 SER H H 7.975 0.024 1 1150 108 108 SER HA H 4.077 0.024 1 1151 108 108 SER HB2 H 3.844 0.024 2 1152 108 108 SER HB3 H 3.859 0.024 2 1153 108 108 SER C C 175.542 0.15 1 1154 108 108 SER CA C 61.178 0.15 1 1155 108 108 SER CB C 62.936 0.15 1 1156 108 108 SER N N 114.612 0.12 1 1157 109 109 ALA H H 7.628 0.024 1 1158 109 109 ALA HA H 4.231 0.024 1 1159 109 109 ALA HB H 1.215 0.024 1 1160 109 109 ALA C C 177.677 0.15 1 1161 109 109 ALA CA C 52.109 0.15 1 1162 109 109 ALA CB C 19.818 0.15 1 1163 109 109 ALA N N 120.621 0.12 1 1164 110 110 GLY H H 7.712 0.024 1 1165 110 110 GLY HA2 H 3.788 0.024 2 1166 110 110 GLY HA3 H 3.788 0.024 2 1167 110 110 GLY C C 174.719 0.15 1 1168 110 110 GLY CA C 46.570 0.15 1 1169 110 110 GLY N N 108.208 0.12 1 1170 111 111 LYS H H 7.568 0.024 1 1171 111 111 LYS HA H 4.399 0.024 1 1172 111 111 LYS HB2 H 1.142 0.024 2 1173 111 111 LYS HG2 H 0.632 0.024 2 1174 111 111 LYS HG3 H 0.782 0.024 2 1175 111 111 LYS HD2 H 0.423 0.024 2 1176 111 111 LYS HD3 H 0.956 0.024 2 1177 111 111 LYS HE2 H 2.536 0.024 2 1178 111 111 LYS HE3 H 2.455 0.024 2 1179 111 111 LYS C C 174.236 0.15 1 1180 111 111 LYS CA C 52.681 0.15 1 1181 111 111 LYS CB C 35.617 0.15 1 1182 111 111 LYS CG C 24.549 0.15 1 1183 111 111 LYS CD C 27.867 0.15 1 1184 111 111 LYS CE C 42.403 0.15 1 1185 111 111 LYS N N 117.166 0.12 1 1186 112 112 SER H H 8.054 0.024 1 1187 112 112 SER HA H 4.742 0.024 1 1188 112 112 SER HB2 H 3.769 0.024 2 1189 112 112 SER HB3 H 3.628 0.024 2 1190 112 112 SER C C 175.243 0.15 1 1191 112 112 SER CA C 55.849 0.15 1 1192 112 112 SER CB C 65.178 0.15 1 1193 112 112 SER N N 112.008 0.12 1 1194 113 113 ARG H H 8.885 0.024 1 1195 113 113 ARG HA H 4.553 0.024 1 1196 113 113 ARG HB2 H 2.433 0.024 2 1197 113 113 ARG HB3 H 1.517 0.024 2 1198 113 113 ARG HG2 H 1.940 0.024 2 1199 113 113 ARG HG3 H 1.760 0.024 2 1200 113 113 ARG HD2 H 3.233 0.024 2 1201 113 113 ARG HD3 H 3.158 0.024 2 1202 113 113 ARG HE H 9.549 0.024 1 1203 113 113 ARG C C 176.728 0.15 1 1204 113 113 ARG CA C 57.918 0.15 1 1205 113 113 ARG CB C 32.834 0.15 1 1206 113 113 ARG CG C 26.225 0.15 1 1207 113 113 ARG CD C 44.948 0.15 1 1208 113 113 ARG N N 124.650 0.12 1 1209 113 113 ARG NE N 83.909 0.12 1 1210 114 114 ASP H H 8.445 0.024 1 1211 114 114 ASP HA H 4.575 0.024 1 1212 114 114 ASP HB2 H 2.776 0.024 2 1213 114 114 ASP HB3 H 2.431 0.024 2 1214 114 114 ASP CA C 51.886 0.15 1 1215 114 114 ASP CB C 41.586 0.15 1 1216 114 114 ASP N N 118.329 0.12 1 1217 115 115 PRO HA H 4.412 0.024 1 1218 115 115 PRO HB2 H 2.029 0.024 2 1219 115 115 PRO HB3 H 2.383 0.024 2 1220 115 115 PRO HG2 H 1.950 0.024 2 1221 115 115 PRO HG3 H 2.073 0.024 2 1222 115 115 PRO HD2 H 3.980 0.024 2 1223 115 115 PRO HD3 H 3.679 0.024 2 1224 115 115 PRO C C 176.865 0.15 1 1225 115 115 PRO CA C 63.753 0.15 1 1226 115 115 PRO CB C 32.270 0.15 1 1227 115 115 PRO CG C 27.141 0.15 1 1228 115 115 PRO CD C 50.915 0.15 1 1229 116 116 ASP H H 8.438 0.024 1 1230 116 116 ASP HA H 4.583 0.024 1 1231 116 116 ASP HB2 H 2.711 0.024 2 1232 116 116 ASP HB3 H 2.556 0.024 2 1233 116 116 ASP C C 176.487 0.15 1 1234 116 116 ASP CA C 54.722 0.15 1 1235 116 116 ASP CB C 41.175 0.15 1 1236 116 116 ASP N N 120.224 0.12 1 1237 117 117 GLU H H 7.915 0.024 1 1238 117 117 GLU HA H 4.214 0.024 1 1239 117 117 GLU HB2 H 1.906 0.024 2 1240 117 117 GLU HB3 H 2.055 0.024 2 1241 117 117 GLU HG2 H 2.219 0.024 2 1242 117 117 GLU HG3 H 2.164 0.024 2 1243 117 117 GLU C C 176.418 0.15 1 1244 117 117 GLU CA C 56.696 0.15 1 1245 117 117 GLU CB C 30.162 0.15 1 1246 117 117 GLU CG C 36.450 0.15 1 1247 117 117 GLU N N 121.155 0.12 1 1248 118 118 SER H H 8.248 0.024 1 1249 118 118 SER HA H 4.383 0.024 1 1250 118 118 SER HB2 H 3.816 0.024 2 1251 118 118 SER HB3 H 3.816 0.024 2 1252 118 118 SER C C 174.313 0.15 1 1253 118 118 SER CA C 58.641 0.15 1 1254 118 118 SER CB C 63.780 0.15 1 1255 118 118 SER N N 117.038 0.12 1 1256 119 119 VAL H H 7.918 0.024 1 1257 119 119 VAL HA H 4.071 0.024 1 1258 119 119 VAL HB H 2.004 0.024 1 1259 119 119 VAL HG1 H 0.856 0.024 2 1260 119 119 VAL HG2 H 0.856 0.024 2 1261 119 119 VAL C C 175.861 0.15 1 1262 119 119 VAL CA C 62.335 0.15 1 1263 119 119 VAL CB C 32.944 0.15 1 1264 119 119 VAL CG2 C 20.859 0.15 2 1265 119 119 VAL N N 121.965 0.12 1 1266 120 120 VAL H H 8.148 0.024 1 1267 120 120 VAL HA H 4.005 0.024 1 1268 120 120 VAL HB H 1.955 0.024 1 1269 120 120 VAL C C 173.586 0.15 1 1270 120 120 VAL CA C 62.597 0.15 1 1271 120 120 VAL CB C 32.772 0.15 1 1272 120 120 VAL N N 125.314 0.12 1 1273 121 121 LYS H H 7.926 0.024 1 1274 121 121 LYS HA H 4.095 0.024 1 1275 121 121 LYS HB2 H 1.620 0.024 2 1276 121 121 LYS HB3 H 1.620 0.024 2 1277 121 121 LYS HG2 H 1.335 0.024 2 1278 121 121 LYS HG3 H 1.335 0.024 2 1279 121 121 LYS HD2 H 1.202 0.024 2 1280 121 121 LYS HD3 H 1.202 0.024 2 1281 121 121 LYS HE2 H 2.923 0.024 2 1282 121 121 LYS HE3 H 2.923 0.024 2 1283 121 121 LYS CA C 57.499 0.15 1 1284 121 121 LYS CB C 34.015 0.15 1 1285 121 121 LYS CG C 29.879 0.15 1 1286 121 121 LYS CE C 42.195 0.15 1 1287 121 121 LYS N N 131.216 0.12 1 1288 123 123 MET H H 8.288 0.024 1 1289 123 123 MET HA H 4.472 0.024 1 1290 123 123 MET CA C 55.493 0.15 1 1291 123 123 MET N N 122.360 0.12 1 1292 124 124 LEU H H 7.750 0.024 1 1293 124 124 LEU HA H 4.116 0.024 1 1294 124 124 LEU CA C 56.638 0.15 1 1295 124 124 LEU N N 129.287 0.12 1 stop_ save_