data_5763 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of the hypothetical protein SAV1595 from Staphylococcus aureus ; _BMRB_accession_number 5763 _BMRB_flat_file_name bmr5763.str _Entry_type original _Submission_date 2003-04-07 _Accession_date 2003-04-07 _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 Liu Dingjiang . . 2 Wyss Daniel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 562 "13C chemical shifts" 313 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-25 update BMRB 'Updated Citation' 2004-06-25 original author 'Original Release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the editor: Solution structure of the hypothetical protein SAV1595 from Staphylococcus aureus, a Putative RNA Binding Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213438 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Dingjiang . . 2 Wyss Daniel F. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 391 _Page_last 394 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_na _Saveframe_category molecular_system _Mol_system_name SAV1595 _Abbreviation_common SAV1595 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sav1595 monomer' $Sav1595 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sav1595 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SAV1595 _Abbreviation_common Sav1595 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MLTGKQKRYLRSLAHNIDPI FQIGKGGINENMIKQIDDTL ENRELIKVHVLQNNFDDKKE LAETLSEATRSELVQVIGSM IVIYRESKENKEIELP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 THR 4 GLY 5 LYS 6 GLN 7 LYS 8 ARG 9 TYR 10 LEU 11 ARG 12 SER 13 LEU 14 ALA 15 HIS 16 ASN 17 ILE 18 ASP 19 PRO 20 ILE 21 PHE 22 GLN 23 ILE 24 GLY 25 LYS 26 GLY 27 GLY 28 ILE 29 ASN 30 GLU 31 ASN 32 MET 33 ILE 34 LYS 35 GLN 36 ILE 37 ASP 38 ASP 39 THR 40 LEU 41 GLU 42 ASN 43 ARG 44 GLU 45 LEU 46 ILE 47 LYS 48 VAL 49 HIS 50 VAL 51 LEU 52 GLN 53 ASN 54 ASN 55 PHE 56 ASP 57 ASP 58 LYS 59 LYS 60 GLU 61 LEU 62 ALA 63 GLU 64 THR 65 LEU 66 SER 67 GLU 68 ALA 69 THR 70 ARG 71 SER 72 GLU 73 LEU 74 VAL 75 GLN 76 VAL 77 ILE 78 GLY 79 SER 80 MET 81 ILE 82 VAL 83 ILE 84 TYR 85 ARG 86 GLU 87 SER 88 LYS 89 GLU 90 ASN 91 LYS 92 GLU 93 ILE 94 GLU 95 LEU 96 PRO 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 1RQ8 "Solution Structure Of The Hypothetical Protein Sav1595 From Staphylococcus Aureus, A Putative Rna Binding Protein" 100.00 104 100.00 100.00 2.36e-61 DBJ BAB42687 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 100.00 96 100.00 100.00 2.46e-61 DBJ BAB57757 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" 100.00 96 100.00 100.00 2.46e-61 DBJ BAB95411 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" 100.00 96 100.00 100.00 2.46e-61 DBJ BAF67769 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 96 97.92 98.96 7.39e-60 DBJ BAF78465 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu3]" 100.00 96 100.00 100.00 2.46e-61 EMBL CAG40666 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 96 98.96 98.96 2.11e-60 EMBL CAG43333 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 96 100.00 100.00 2.46e-61 EMBL CAI81156 "conserved hypothetical protein [Staphylococcus aureus RF122]" 100.00 96 98.96 100.00 9.52e-61 EMBL CAQ50084 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus ST398]" 100.00 96 98.96 100.00 8.44e-61 EMBL CBI49468 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus TW20]" 100.00 96 97.92 98.96 7.39e-60 GB AAW38267 "conserved hypothetical protein TIGR00253 [Staphylococcus aureus subsp. aureus COL]" 100.00 96 97.92 98.96 7.39e-60 GB ABD22285 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 96 97.92 98.96 7.39e-60 GB ABD30772 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 96 97.92 98.96 7.39e-60 GB ABQ49445 "protein of unknown function UPF0044 [Staphylococcus aureus subsp. aureus JH9]" 100.00 96 100.00 100.00 2.46e-61 GB ABR52535 "protein of unknown function UPF0044 [Staphylococcus aureus subsp. aureus JH1]" 100.00 96 100.00 100.00 2.46e-61 REF NP_372119 "hypothetical protein SAV1595 [Staphylococcus aureus subsp. aureus Mu50]" 100.00 96 100.00 100.00 2.46e-61 REF NP_374708 "hypothetical protein SA1423 [Staphylococcus aureus subsp. aureus N315]" 100.00 96 100.00 100.00 2.46e-61 REF NP_646363 "hypothetical protein MW1546 [Staphylococcus aureus subsp. aureus MW2]" 100.00 96 100.00 100.00 2.46e-61 REF WP_000955229 "RNA-binding protein [Staphylococcus aureus]" 100.00 96 97.92 100.00 1.68e-60 REF WP_000955231 "RNA-binding protein [Staphylococcus aureus]" 100.00 96 97.92 98.96 7.39e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sav1595 'Staphylococcus aureus' 1280 Eubacteria . Staphylococcus aureus 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 $Sav1595 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Sav1595 . mM 0.3 1 '[U-13C; U-15N]' KiPO4 0.075 M . . . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CACB(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CACB(CO)NH _Sample_label . save_ save_15N-edited_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _Sample_label . save_ save_15N-edited_TOCSY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC' _Sample_label . save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CACB(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condi_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 na temperature 298 1 K 'ionic strength' 0.45 0.05 M pressure 1 . atm 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCACB CACB(CO)NH '15N-edited NOESY-HSQC' '15N-edited TOCSY-HSQC' HCCH-TOCSY stop_ loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $condi_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'sav1595 monomer' _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 54.650 0.2 . 2 . 1 MET HA H 4.200 0.02 . 3 . 1 MET CB C 33.270 0.2 . 4 . 1 MET HB2 H 2.110 0.02 . 5 . 1 MET HB3 H 2.550 0.02 . 6 . 1 MET CE C 16.600 0.2 . 7 . 1 MET HE H 2.040 0.02 . 8 . 2 LEU N N 125.503 0.2 . 9 . 2 LEU H H 9.009 0.02 . 10 . 2 LEU CA C 53.760 0.2 . 11 . 2 LEU HA H 4.725 0.02 . 12 . 2 LEU CB C 44.300 0.2 . 13 . 2 LEU HB2 H 1.620 0.02 . 14 . 2 LEU HB3 H 1.350 0.02 . 15 . 2 LEU CG C 26.120 0.2 . 16 . 2 LEU HG H 1.710 0.02 . 17 . 2 LEU CD1 C 27.490 0.2 . 18 . 2 LEU HD1 H 0.650 0.02 . 19 . 2 LEU CD2 C 23.600 0.2 . 20 . 2 LEU HD2 H 0.700 0.02 . 21 . 3 THR N N 113.127 0.2 . 22 . 3 THR H H 8.321 0.02 . 23 . 3 THR CA C 60.475 0.2 . 24 . 3 THR HA H 4.456 0.02 . 25 . 3 THR CB C 69.804 0.2 . 26 . 3 THR HB H 4.660 0.02 . 27 . 3 THR CG2 C 21.480 0.2 . 28 . 3 THR HG2 H 1.190 0.02 . 29 . 4 GLY N N 110.118 0.2 . 30 . 4 GLY H H 9.120 0.02 . 31 . 4 GLY CA C 47.600 0.2 . 32 . 4 GLY HA2 H 3.680 0.02 . 33 . 4 GLY HA3 H 4.030 0.02 . 34 . 5 LYS N N 122.114 0.2 . 35 . 5 LYS H H 8.672 0.02 . 36 . 5 LYS CA C 59.170 0.2 . 37 . 5 LYS HA H 3.937 0.02 . 38 . 5 LYS CB C 32.488 0.2 . 39 . 5 LYS HB2 H 1.790 0.02 . 40 . 5 LYS HB3 H 1.640 0.02 . 41 . 5 LYS CG C 25.490 0.2 . 42 . 5 LYS HG2 H 1.450 0.02 . 43 . 5 LYS HG3 H 1.230 0.02 . 44 . 5 LYS CD C 28.760 0.2 . 45 . 5 LYS HD2 H 1.570 0.02 . 46 . 5 LYS HD3 H 1.570 0.02 . 47 . 5 LYS CE C 41.400 0.2 . 48 . 5 LYS HE2 H 2.870 0.02 . 49 . 5 LYS HE3 H 2.870 0.02 . 50 . 6 GLN N N 119.513 0.2 . 51 . 6 GLN H H 7.616 0.02 . 52 . 6 GLN CA C 58.800 0.2 . 53 . 6 GLN HA H 3.750 0.02 . 54 . 6 GLN CB C 27.820 0.2 . 55 . 6 GLN HB2 H 2.420 0.02 . 56 . 6 GLN HB3 H 1.680 0.02 . 57 . 6 GLN CG C 34.730 0.2 . 58 . 6 GLN HG2 H 2.590 0.02 . 59 . 6 GLN HG3 H 2.180 0.02 . 60 . 6 GLN NE2 N 111.350 0.2 . 61 . 6 GLN HE21 H 7.270 0.02 . 62 . 6 GLN HE22 H 6.830 0.02 . 63 . 7 LYS N N 119.399 0.2 . 64 . 7 LYS H H 8.763 0.02 . 65 . 7 LYS CA C 61.030 0.2 . 66 . 7 LYS HA H 3.750 0.02 . 67 . 7 LYS CB C 32.488 0.2 . 68 . 7 LYS HB2 H 1.890 0.02 . 69 . 7 LYS HB3 H 1.780 0.02 . 70 . 7 LYS CG C 27.640 0.2 . 71 . 7 LYS HG2 H 1.260 0.02 . 72 . 7 LYS HG3 H 1.550 0.02 . 73 . 7 LYS CD C 29.130 0.2 . 74 . 7 LYS HD2 H 1.700 0.02 . 75 . 7 LYS HD3 H 1.790 0.02 . 76 . 7 LYS CE C 41.420 0.2 . 77 . 7 LYS HE2 H 2.890 0.02 . 78 . 7 LYS HE3 H 2.890 0.02 . 79 . 8 ARG N N 118.654 0.2 . 80 . 8 ARG H H 8.194 0.02 . 81 . 8 ARG CA C 59.910 0.2 . 82 . 8 ARG HA H 3.798 0.02 . 83 . 8 ARG CB C 29.379 0.2 . 84 . 8 ARG HB2 H 1.891 0.02 . 85 . 8 ARG HB3 H 1.890 0.02 . 86 . 8 ARG CG C 26.050 0.2 . 87 . 8 ARG HG2 H 1.510 0.02 . 88 . 8 ARG HG3 H 1.510 0.02 . 89 . 8 ARG CD C 42.300 0.2 . 90 . 8 ARG HD2 H 3.120 0.02 . 91 . 8 ARG HD3 H 3.120 0.02 . 92 . 8 ARG NE N 83.900 0.2 . 93 . 8 ARG HE H 7.137 0.02 . 94 . 9 TYR N N 120.882 0.2 . 95 . 9 TYR H H 7.671 0.02 . 96 . 9 TYR CA C 60.660 0.2 . 97 . 9 TYR HA H 4.283 0.02 . 98 . 9 TYR CB C 38.100 0.2 . 99 . 9 TYR HB2 H 2.980 0.02 . 100 . 9 TYR HB3 H 3.185 0.02 . 101 . 9 TYR CE1 C 118.140 0.2 . 102 . 9 TYR HD1 H 6.700 0.02 . 103 . 9 TYR CD1 C 131.960 0.2 . 104 . 9 TYR HE1 H 6.880 0.02 . 105 . 9 TYR CD2 C 131.960 0.2 . 106 . 9 TYR HE2 H 6.880 0.02 . 107 . 9 TYR CE2 C 118.140 0.2 . 108 . 9 TYR HD2 H 6.700 0.02 . 109 . 10 LEU N N 119.682 0.2 . 110 . 10 LEU H H 8.104 0.02 . 111 . 10 LEU CA C 57.365 0.2 . 112 . 10 LEU HA H 3.680 0.02 . 113 . 10 LEU CB C 42.854 0.2 . 114 . 10 LEU HB2 H 1.710 0.02 . 115 . 10 LEU HB3 H 1.110 0.02 . 116 . 10 LEU CG C 26.700 0.2 . 117 . 10 LEU HG H 1.640 0.02 . 118 . 10 LEU CD1 C 21.896 0.2 . 119 . 10 LEU HD1 H 0.566 0.02 . 120 . 10 LEU CD2 C 26.090 0.2 . 121 . 10 LEU HD2 H 0.232 0.02 . 122 . 11 ARG N N 118.958 0.2 . 123 . 11 ARG H H 8.535 0.02 . 124 . 11 ARG CA C 59.740 0.2 . 125 . 11 ARG HA H 3.600 0.02 . 126 . 11 ARG CB C 29.379 0.2 . 127 . 11 ARG HB2 H 1.730 0.02 . 128 . 11 ARG HB3 H 1.730 0.02 . 129 . 11 ARG CG C 28.700 0.2 . 130 . 11 ARG HG2 H 1.310 0.02 . 131 . 11 ARG HG3 H 1.310 0.02 . 132 . 11 ARG CD C 42.460 0.2 . 133 . 11 ARG HD2 H 2.880 0.02 . 134 . 12 SER N N 115.713 0.2 . 135 . 12 SER H H 7.546 0.02 . 136 . 12 SER CA C 61.300 0.2 . 137 . 12 SER HA H 4.070 0.02 . 138 . 12 SER CB C 62.150 0.2 . 139 . 12 SER HB2 H 3.900 0.02 . 140 . 13 LEU N N 122.517 0.2 . 141 . 13 LEU H H 7.403 0.02 . 142 . 13 LEU CA C 56.930 0.2 . 143 . 13 LEU HA H 3.942 0.02 . 144 . 13 LEU CB C 41.817 0.2 . 145 . 13 LEU HB2 H 1.530 0.02 . 146 . 13 LEU HB3 H 1.240 0.02 . 147 . 13 LEU CG C 26.450 0.2 . 148 . 13 LEU HG H 1.220 0.02 . 149 . 13 LEU CD1 C 22.397 0.2 . 150 . 13 LEU HD1 H 0.636 0.02 . 151 . 13 LEU CD2 C 25.011 0.2 . 152 . 13 LEU HD2 H 0.588 0.02 . 153 . 14 ALA N N 118.570 0.2 . 154 . 14 ALA H H 8.047 0.02 . 155 . 14 ALA CA C 52.640 0.2 . 156 . 14 ALA HA H 3.970 0.02 . 157 . 14 ALA CB C 18.680 0.2 . 158 . 14 ALA HB H 1.370 0.02 . 159 . 15 HIS N N 117.698 0.2 . 160 . 15 HIS H H 7.355 0.02 . 161 . 15 HIS CA C 58.402 0.2 . 162 . 15 HIS HA H 4.330 0.02 . 163 . 15 HIS CB C 29.379 0.2 . 164 . 15 HIS HB2 H 3.190 0.02 . 165 . 15 HIS HB3 H 3.090 0.02 . 166 . 16 ASN N N 112.936 0.2 . 167 . 16 ASN H H 7.684 0.02 . 168 . 16 ASN CA C 52.300 0.2 . 169 . 16 ASN HA H 4.799 0.02 . 170 . 16 ASN CB C 39.000 0.2 . 171 . 16 ASN HB2 H 2.630 0.02 . 172 . 16 ASN HB3 H 3.014 0.02 . 173 . 16 ASN ND2 N 113.160 0.2 . 174 . 16 ASN HD21 H 7.500 0.02 . 175 . 16 ASN HD22 H 6.930 0.02 . 176 . 17 ILE N N 115.453 0.2 . 177 . 17 ILE H H 7.039 0.02 . 178 . 17 ILE CA C 59.740 0.2 . 179 . 17 ILE HA H 4.480 0.02 . 180 . 17 ILE CB C 38.708 0.2 . 181 . 17 ILE HB H 1.960 0.02 . 182 . 17 ILE CG1 C 25.000 0.2 . 183 . 17 ILE HG12 H 1.280 0.02 . 184 . 17 ILE HG13 H 1.340 0.02 . 185 . 17 ILE CD1 C 13.340 0.2 . 186 . 17 ILE HD1 H 0.720 0.02 . 187 . 17 ILE CG2 C 17.100 0.2 . 188 . 17 ILE HG2 H 0.890 0.02 . 189 . 18 ASP N N 124.942 0.2 . 190 . 18 ASP H H 8.410 0.02 . 191 . 18 ASP CA C 52.200 0.2 . 192 . 18 ASP HA H 4.972 0.02 . 193 . 18 ASP CB C 40.100 0.2 . 194 . 18 ASP HB2 H 2.347 0.02 . 195 . 18 ASP HB3 H 2.608 0.02 . 196 . 19 PRO CA C 62.530 0.2 . 197 . 19 PRO HA H 4.570 0.02 . 198 . 19 PRO CB C 32.540 0.2 . 199 . 19 PRO HB2 H 1.950 0.02 . 200 . 19 PRO HB3 H 1.950 0.02 . 201 . 19 PRO CG C 27.540 0.2 . 202 . 19 PRO HG2 H 1.800 0.02 . 203 . 19 PRO HG3 H 2.100 0.02 . 204 . 19 PRO CD C 50.030 0.2 . 205 . 19 PRO HD2 H 3.610 0.02 . 206 . 19 PRO HD3 H 3.650 0.02 . 207 . 20 ILE N N 116.914 0.2 . 208 . 20 ILE H H 7.976 0.02 . 209 . 20 ILE CA C 60.700 0.2 . 210 . 20 ILE HA H 4.390 0.02 . 211 . 20 ILE CB C 39.420 0.2 . 212 . 20 ILE HB H 1.720 0.02 . 213 . 20 ILE CG1 C 25.880 0.2 . 214 . 20 ILE HG12 H 1.310 0.02 . 215 . 20 ILE HG13 H 1.220 0.02 . 216 . 20 ILE CD1 C 14.420 0.2 . 217 . 20 ILE HD1 H 0.800 0.02 . 218 . 20 ILE CG2 C 17.190 0.2 . 219 . 20 ILE HG2 H 0.730 0.02 . 220 . 21 PHE N N 116.015 0.2 . 221 . 21 PHE H H 7.276 0.02 . 222 . 21 PHE CA C 57.000 0.2 . 223 . 21 PHE HA H 4.892 0.02 . 224 . 21 PHE CB C 44.250 0.2 . 225 . 21 PHE HB2 H 3.120 0.02 . 226 . 21 PHE HB3 H 2.570 0.02 . 227 . 21 PHE HD1 H 7.030 0.02 . 228 . 21 PHE HE1 H 7.160 0.02 . 229 . 21 PHE HZ H 7.300 0.02 . 230 . 21 PHE HE2 H 7.160 0.02 . 231 . 21 PHE HD2 H 7.030 0.02 . 232 . 22 GLN N N 120.191 0.2 . 233 . 22 GLN H H 8.759 0.02 . 234 . 22 GLN CA C 53.219 0.2 . 235 . 22 GLN HA H 5.613 0.02 . 236 . 22 GLN CB C 31.000 0.2 . 237 . 22 GLN HB2 H 1.937 0.02 . 238 . 22 GLN HB3 H 1.937 0.02 . 239 . 22 GLN CG C 32.860 0.2 . 240 . 22 GLN HG2 H 2.291 0.02 . 241 . 22 GLN HG3 H 2.220 0.02 . 242 . 22 GLN NE2 N 112.330 0.2 . 243 . 22 GLN HE21 H 7.660 0.02 . 244 . 22 GLN HE22 H 6.820 0.02 . 245 . 23 ILE N N 122.487 0.2 . 246 . 23 ILE H H 8.853 0.02 . 247 . 23 ILE CA C 60.475 0.2 . 248 . 23 ILE HA H 4.170 0.02 . 249 . 23 ILE CB C 39.300 0.2 . 250 . 23 ILE HB H 1.630 0.02 . 251 . 23 ILE CG1 C 26.370 0.2 . 252 . 23 ILE HG12 H 1.580 0.02 . 253 . 23 ILE HG13 H 1.310 0.02 . 254 . 23 ILE CD1 C 13.880 0.2 . 255 . 23 ILE HD1 H 0.600 0.02 . 256 . 23 ILE CG2 C 17.200 0.2 . 257 . 23 ILE HG2 H 0.835 0.02 . 258 . 24 GLY N N 115.584 0.2 . 259 . 24 GLY H H 8.652 0.02 . 260 . 24 GLY CA C 43.890 0.2 . 261 . 24 GLY HA2 H 3.791 0.02 . 262 . 24 GLY HA3 H 4.518 0.02 . 263 . 25 LYS N N 124.151 0.2 . 264 . 25 LYS H H 8.352 0.02 . 265 . 25 LYS CA C 58.402 0.2 . 266 . 25 LYS HA H 3.870 0.02 . 267 . 25 LYS CB C 32.488 0.2 . 268 . 25 LYS HB2 H 1.670 0.02 . 269 . 25 LYS HB3 H 1.670 0.02 . 270 . 25 LYS CG C 24.280 0.2 . 271 . 25 LYS HG2 H 1.350 0.02 . 272 . 25 LYS HG3 H 1.350 0.02 . 273 . 25 LYS CD C 29.000 0.2 . 274 . 25 LYS HD2 H 1.630 0.02 . 275 . 25 LYS HD3 H 1.630 0.02 . 276 . 25 LYS CE C 41.720 0.2 . 277 . 25 LYS HE2 H 2.920 0.02 . 278 . 26 GLY N N 109.105 0.2 . 279 . 26 GLY H H 8.862 0.02 . 280 . 26 GLY CA C 44.927 0.2 . 281 . 26 GLY HA2 H 3.890 0.02 . 282 . 26 GLY HA3 H 3.830 0.02 . 283 . 27 GLY N N 106.497 0.2 . 284 . 27 GLY H H 7.747 0.02 . 285 . 27 GLY CA C 44.927 0.2 . 286 . 27 GLY HA2 H 3.388 0.02 . 287 . 27 GLY HA3 H 4.096 0.02 . 288 . 28 ILE N N 120.645 0.2 . 289 . 28 ILE H H 8.564 0.02 . 290 . 28 ILE CA C 61.512 0.2 . 291 . 28 ILE HA H 4.129 0.02 . 292 . 28 ILE CB C 37.900 0.2 . 293 . 28 ILE HB H 1.682 0.02 . 294 . 28 ILE CG1 C 27.640 0.2 . 295 . 28 ILE HG12 H 0.970 0.02 . 296 . 28 ILE HG13 H 1.450 0.02 . 297 . 28 ILE CD1 C 14.140 0.2 . 298 . 28 ILE HD1 H 0.715 0.02 . 299 . 28 ILE CG2 C 18.070 0.2 . 300 . 28 ILE HG2 H 0.717 0.02 . 301 . 29 ASN N N 120.442 0.2 . 302 . 29 ASN H H 7.021 0.02 . 303 . 29 ASN CA C 51.146 0.2 . 304 . 29 ASN HA H 4.890 0.02 . 305 . 29 ASN CB C 40.181 0.2 . 306 . 29 ASN HB2 H 3.110 0.02 . 307 . 29 ASN HB3 H 2.870 0.02 . 308 . 29 ASN ND2 N 114.680 0.2 . 309 . 29 ASN HD21 H 7.630 0.02 . 310 . 29 ASN HD22 H 6.970 0.02 . 311 . 30 GLU N N 119.469 0.2 . 312 . 30 GLU H H 8.909 0.02 . 313 . 30 GLU CA C 59.439 0.2 . 314 . 30 GLU HA H 3.900 0.02 . 315 . 30 GLU CB C 29.379 0.2 . 316 . 30 GLU HB2 H 2.000 0.02 . 317 . 30 GLU HB3 H 2.000 0.02 . 318 . 30 GLU CG C 36.000 0.2 . 319 . 30 GLU HG2 H 2.270 0.02 . 320 . 30 GLU HG3 H 2.270 0.02 . 321 . 31 ASN N N 118.978 0.2 . 322 . 31 ASN H H 8.359 0.02 . 323 . 31 ASN CA C 56.329 0.2 . 324 . 31 ASN HA H 4.429 0.02 . 325 . 31 ASN CB C 38.708 0.2 . 326 . 31 ASN HB2 H 2.777 0.02 . 327 . 31 ASN HB3 H 2.650 0.02 . 328 . 31 ASN ND2 N 113.370 0.2 . 329 . 31 ASN HD21 H 7.620 0.02 . 330 . 31 ASN HD22 H 6.900 0.02 . 331 . 32 MET N N 120.834 0.2 . 332 . 32 MET H H 8.044 0.02 . 333 . 32 MET CA C 58.020 0.2 . 334 . 32 MET HA H 4.117 0.02 . 335 . 32 MET CB C 33.525 0.2 . 336 . 32 MET HB2 H 1.920 0.02 . 337 . 32 MET HB3 H 2.260 0.02 . 338 . 32 MET CG C 31.290 0.2 . 339 . 32 MET HG2 H 2.210 0.02 . 340 . 32 MET HG3 H 2.420 0.02 . 341 . 32 MET CE C 16.830 0.2 . 342 . 32 MET HE H 2.090 0.02 . 343 . 33 ILE N N 118.875 0.2 . 344 . 33 ILE H H 7.816 0.02 . 345 . 33 ILE CA C 64.621 0.2 . 346 . 33 ILE HA H 3.130 0.02 . 347 . 33 ILE CB C 36.635 0.2 . 348 . 33 ILE HB H 1.856 0.02 . 349 . 33 ILE CG1 C 28.930 0.2 . 350 . 33 ILE HG12 H 1.430 0.02 . 351 . 33 ILE HG13 H 0.810 0.02 . 352 . 33 ILE CD1 C 12.310 0.2 . 353 . 33 ILE HD1 H 0.583 0.02 . 354 . 33 ILE CG2 C 17.440 0.2 . 355 . 33 ILE HG2 H 0.710 0.02 . 356 . 34 LYS N N 119.197 0.2 . 357 . 34 LYS H H 7.627 0.02 . 358 . 34 LYS CA C 59.439 0.2 . 359 . 34 LYS HA H 4.077 0.02 . 360 . 34 LYS CB C 31.600 0.2 . 361 . 34 LYS HB2 H 1.931 0.02 . 362 . 34 LYS HB3 H 1.930 0.02 . 363 . 34 LYS CG C 24.800 0.2 . 364 . 34 LYS HG2 H 1.410 0.02 . 365 . 34 LYS HG3 H 1.500 0.02 . 366 . 34 LYS CD C 28.380 0.2 . 367 . 34 LYS HD2 H 1.700 0.02 . 368 . 34 LYS HD3 H 1.700 0.02 . 369 . 34 LYS CE C 41.600 0.2 . 370 . 34 LYS HE2 H 2.920 0.02 . 371 . 34 LYS HE3 H 2.920 0.02 . 372 . 35 GLN N N 117.459 0.2 . 373 . 35 GLN H H 7.777 0.02 . 374 . 35 GLN CA C 58.600 0.2 . 375 . 35 GLN HA H 4.199 0.02 . 376 . 35 GLN CB C 28.600 0.2 . 377 . 35 GLN HB2 H 2.200 0.02 . 378 . 35 GLN HB3 H 2.200 0.02 . 379 . 35 GLN CG C 34.000 0.2 . 380 . 35 GLN HG2 H 2.579 0.02 . 381 . 35 GLN HG3 H 2.380 0.02 . 382 . 35 GLN NE2 N 109.650 0.2 . 383 . 35 GLN HE21 H 7.320 0.02 . 384 . 35 GLN HE22 H 6.880 0.02 . 385 . 36 ILE N N 123.160 0.2 . 386 . 36 ILE H H 8.408 0.02 . 387 . 36 ILE CA C 65.880 0.2 . 388 . 36 ILE HA H 3.228 0.02 . 389 . 36 ILE CB C 36.635 0.2 . 390 . 36 ILE HB H 1.500 0.02 . 391 . 36 ILE CG1 C 27.900 0.2 . 392 . 36 ILE HG12 H 0.980 0.02 . 393 . 36 ILE HG13 H -0.460 0.02 . 394 . 36 ILE CD1 C 14.000 0.2 . 395 . 36 ILE HD1 H 0.240 0.02 . 396 . 36 ILE CG2 C 17.880 0.2 . 397 . 36 ILE HG2 H 0.590 0.02 . 398 . 37 ASP N N 121.143 0.2 . 399 . 37 ASP H H 8.663 0.02 . 400 . 37 ASP CA C 57.600 0.2 . 401 . 37 ASP HA H 4.070 0.02 . 402 . 37 ASP CB C 41.417 0.2 . 403 . 37 ASP HB2 H 2.950 0.02 . 404 . 37 ASP HB3 H 2.750 0.02 . 405 . 38 ASP N N 116.627 0.2 . 406 . 38 ASP H H 8.160 0.02 . 407 . 38 ASP CA C 56.743 0.2 . 408 . 38 ASP HA H 4.330 0.02 . 409 . 38 ASP CB C 40.381 0.2 . 410 . 38 ASP HB2 H 2.766 0.02 . 411 . 38 ASP HB3 H 2.610 0.02 . 412 . 39 THR N N 117.645 0.2 . 413 . 39 THR H H 8.195 0.02 . 414 . 39 THR CA C 66.694 0.2 . 415 . 39 THR HA H 4.097 0.02 . 416 . 39 THR CB C 68.084 0.2 . 417 . 39 THR HB H 4.363 0.02 . 418 . 39 THR CG2 C 21.900 0.2 . 419 . 39 THR HG2 H 1.410 0.02 . 420 . 41 GLU H H 8.150 0.02 . 421 . 41 GLU CA C 57.400 0.2 . 422 . 41 GLU CB C 29.400 0.2 . 423 . 41 GLU HB2 H 1.960 0.02 . 424 . 41 GLU HG2 H 2.310 0.02 . 425 . 42 ASN N N 114.265 0.2 . 426 . 42 ASN H H 7.347 0.02 . 427 . 42 ASN CA C 54.256 0.2 . 428 . 42 ASN HA H 4.920 0.02 . 429 . 42 ASN CB C 40.780 0.2 . 430 . 42 ASN HB2 H 2.770 0.02 . 431 . 42 ASN HB3 H 2.770 0.02 . 432 . 42 ASN ND2 N 113.460 0.2 . 433 . 42 ASN HD21 H 7.550 0.02 . 434 . 42 ASN HD22 H 6.870 0.02 . 435 . 45 LEU CA C 53.000 0.2 . 436 . 45 LEU HA H 5.350 0.02 . 437 . 45 LEU CB C 46.380 0.2 . 438 . 45 LEU HB2 H 1.110 0.02 . 439 . 45 LEU HB3 H 1.900 0.02 . 440 . 45 LEU CG C 25.120 0.2 . 441 . 45 LEU HG H 1.110 0.02 . 442 . 45 LEU CD1 C 27.170 0.2 . 443 . 45 LEU HD1 H 0.800 0.02 . 444 . 45 LEU CD2 C 25.540 0.2 . 445 . 45 LEU HD2 H 0.940 0.02 . 446 . 46 ILE N N 120.729 0.2 . 447 . 46 ILE H H 8.607 0.02 . 448 . 46 ILE CA C 58.900 0.2 . 449 . 46 ILE HA H 4.600 0.02 . 450 . 46 ILE CB C 42.950 0.2 . 451 . 46 ILE HB H 1.690 0.02 . 452 . 46 ILE HG12 H 1.420 0.02 . 453 . 46 ILE CD1 C 15.520 0.2 . 454 . 46 ILE HD1 H 0.800 0.02 . 455 . 46 ILE CG2 C 17.600 0.2 . 456 . 46 ILE HG2 H 0.850 0.02 . 457 . 47 LYS N N 125.115 0.2 . 458 . 47 LYS H H 9.021 0.02 . 459 . 47 LYS CA C 53.700 0.2 . 460 . 47 LYS HA H 5.317 0.02 . 461 . 47 LYS CB C 35.598 0.2 . 462 . 47 LYS HB2 H 1.530 0.02 . 463 . 47 LYS HB3 H 1.530 0.02 . 464 . 47 LYS CG C 25.550 0.2 . 465 . 47 LYS HG2 H 1.390 0.02 . 466 . 47 LYS HG3 H 1.390 0.02 . 467 . 48 VAL N N 125.344 0.2 . 468 . 48 VAL H H 9.487 0.02 . 469 . 48 VAL CA C 59.800 0.2 . 470 . 48 VAL HA H 4.630 0.02 . 471 . 48 VAL CB C 34.561 0.2 . 472 . 48 VAL HB H 1.920 0.02 . 473 . 48 VAL CG2 C 20.733 0.2 . 474 . 48 VAL HG2 H 0.770 0.02 . 475 . 48 VAL CG1 C 21.360 0.2 . 476 . 48 VAL HG1 H 0.720 0.02 . 477 . 49 HIS N N 126.336 0.2 . 478 . 49 HIS H H 8.704 0.02 . 479 . 49 HIS CA C 53.219 0.2 . 480 . 49 HIS HA H 5.614 0.02 . 481 . 49 HIS CB C 32.800 0.2 . 482 . 49 HIS HB2 H 3.170 0.02 . 483 . 49 HIS HB3 H 2.843 0.02 . 484 . 50 VAL N N 129.013 0.2 . 485 . 50 VAL H H 9.190 0.02 . 486 . 50 VAL CA C 61.512 0.2 . 487 . 50 VAL HA H 4.230 0.02 . 488 . 50 VAL CB C 32.488 0.2 . 489 . 50 VAL HB H 1.909 0.02 . 490 . 50 VAL CG2 C 21.733 0.2 . 491 . 50 VAL HG2 H 0.832 0.02 . 492 . 50 VAL CG1 C 21.364 0.2 . 493 . 50 VAL HG1 H 0.731 0.02 . 494 . 51 LEU N N 126.469 0.2 . 495 . 51 LEU H H 8.322 0.02 . 496 . 51 LEU CA C 55.292 0.2 . 497 . 51 LEU HA H 3.939 0.02 . 498 . 51 LEU CB C 42.154 0.2 . 499 . 51 LEU HB2 H 1.780 0.02 . 500 . 51 LEU HB3 H 1.480 0.02 . 501 . 51 LEU CG C 26.500 0.2 . 502 . 51 LEU HG H 1.360 0.02 . 503 . 51 LEU CD1 C 22.308 0.2 . 504 . 51 LEU HD1 H 0.600 0.02 . 505 . 51 LEU CD2 C 24.700 0.2 . 506 . 51 LEU HD2 H 0.770 0.02 . 507 . 52 GLN N N 118.007 0.2 . 508 . 52 GLN H H 8.252 0.02 . 509 . 52 GLN CA C 57.365 0.2 . 510 . 52 GLN HA H 4.100 0.02 . 511 . 52 GLN CB C 29.379 0.2 . 512 . 52 GLN HB2 H 2.030 0.02 . 513 . 52 GLN HB3 H 2.030 0.02 . 514 . 52 GLN CG C 33.610 0.2 . 515 . 52 GLN HG2 H 2.367 0.02 . 516 . 52 GLN HG3 H 2.367 0.02 . 517 . 52 GLN NE2 N 112.300 0.2 . 518 . 52 GLN HE21 H 7.530 0.02 . 519 . 52 GLN HE22 H 6.820 0.02 . 520 . 53 ASN N N 115.604 0.2 . 521 . 53 ASN H H 7.748 0.02 . 522 . 53 ASN CA C 52.183 0.2 . 523 . 53 ASN HA H 4.450 0.02 . 524 . 53 ASN CB C 37.671 0.2 . 525 . 53 ASN HB2 H 2.660 0.02 . 526 . 53 ASN HB3 H 2.890 0.02 . 527 . 53 ASN ND2 N 110.190 0.2 . 528 . 53 ASN HD21 H 7.460 0.02 . 529 . 53 ASN HD22 H 6.680 0.02 . 530 . 54 ASN N N 117.807 0.2 . 531 . 54 ASN H H 7.570 0.02 . 532 . 54 ASN CA C 53.219 0.2 . 533 . 54 ASN HA H 4.469 0.02 . 534 . 54 ASN CB C 39.744 0.2 . 535 . 54 ASN HB2 H 2.174 0.02 . 536 . 54 ASN HB3 H 2.660 0.02 . 537 . 54 ASN ND2 N 111.780 0.2 . 538 . 54 ASN HD21 H 7.130 0.02 . 539 . 54 ASN HD22 H 7.080 0.02 . 540 . 55 PHE N N 123.986 0.2 . 541 . 55 PHE H H 8.477 0.02 . 542 . 55 PHE CA C 57.365 0.2 . 543 . 55 PHE HA H 4.590 0.02 . 544 . 55 PHE CB C 38.744 0.2 . 545 . 55 PHE HB2 H 3.297 0.02 . 546 . 55 PHE HB3 H 2.850 0.02 . 547 . 55 PHE HD1 H 7.120 0.02 . 548 . 55 PHE HE1 H 7.270 0.02 . 549 . 56 ASP N N 121.804 0.2 . 550 . 56 ASP H H 8.198 0.02 . 551 . 56 ASP CA C 54.500 0.2 . 552 . 56 ASP HA H 4.470 0.02 . 553 . 56 ASP CB C 40.781 0.2 . 554 . 56 ASP HB2 H 2.630 0.02 . 555 . 56 ASP HB3 H 2.700 0.02 . 556 . 57 ASP N N 121.090 0.2 . 557 . 57 ASP H H 8.459 0.02 . 558 . 57 ASP CA C 55.900 0.2 . 559 . 57 ASP HA H 4.490 0.02 . 560 . 57 ASP CB C 41.498 0.2 . 561 . 57 ASP HB2 H 2.710 0.02 . 562 . 57 ASP HB3 H 2.790 0.02 . 563 . 58 LYS N N 126.122 0.2 . 564 . 58 LYS H H 8.586 0.02 . 565 . 58 LYS CA C 59.439 0.2 . 566 . 58 LYS HA H 3.833 0.02 . 567 . 58 LYS CB C 32.790 0.2 . 568 . 58 LYS HB2 H 1.760 0.02 . 569 . 58 LYS HB3 H 1.660 0.02 . 570 . 58 LYS CG C 26.140 0.2 . 571 . 58 LYS HG2 H 1.320 0.02 . 572 . 58 LYS HG3 H 1.590 0.02 . 573 . 58 LYS HD2 H 1.640 0.02 . 574 . 58 LYS HD3 H 1.640 0.02 . 575 . 58 LYS HE2 H 2.930 0.02 . 576 . 58 LYS HE3 H 2.930 0.02 . 577 . 59 LYS N N 119.559 0.2 . 578 . 59 LYS H H 8.037 0.02 . 579 . 59 LYS CA C 59.439 0.2 . 580 . 59 LYS HA H 3.906 0.02 . 581 . 59 LYS CB C 31.452 0.2 . 582 . 59 LYS HB2 H 1.878 0.02 . 583 . 59 LYS HB3 H 1.878 0.02 . 584 . 59 LYS CG C 24.940 0.2 . 585 . 59 LYS HG2 H 1.270 0.02 . 586 . 59 LYS HG3 H 1.370 0.02 . 587 . 59 LYS CD C 28.760 0.2 . 588 . 59 LYS HD2 H 1.630 0.02 . 589 . 59 LYS HD3 H 1.630 0.02 . 590 . 59 LYS CE C 41.800 0.2 . 591 . 59 LYS HE2 H 2.940 0.02 . 592 . 60 GLU N N 120.307 0.2 . 593 . 60 GLU H H 7.873 0.02 . 594 . 60 GLU CA C 59.439 0.2 . 595 . 60 GLU HA H 4.070 0.02 . 596 . 60 GLU CB C 29.379 0.2 . 597 . 60 GLU HB2 H 2.090 0.02 . 598 . 60 GLU HB3 H 2.090 0.02 . 599 . 60 GLU CG C 36.000 0.2 . 600 . 60 GLU HG2 H 2.320 0.02 . 601 . 60 GLU HG3 H 2.120 0.02 . 602 . 61 LEU N N 121.518 0.2 . 603 . 61 LEU H H 8.142 0.02 . 604 . 61 LEU CA C 57.602 0.2 . 605 . 61 LEU HA H 3.940 0.02 . 606 . 61 LEU CB C 42.154 0.2 . 607 . 61 LEU HB2 H 1.790 0.02 . 608 . 61 LEU HB3 H 1.320 0.02 . 609 . 61 LEU CG C 26.500 0.2 . 610 . 61 LEU HG H 1.530 0.02 . 611 . 61 LEU CD1 C 24.390 0.2 . 612 . 61 LEU HD1 H 0.760 0.02 . 613 . 61 LEU CD2 C 25.200 0.2 . 614 . 61 LEU HD2 H 0.760 0.02 . 615 . 62 ALA N N 120.557 0.2 . 616 . 62 ALA H H 8.179 0.02 . 617 . 62 ALA CA C 55.292 0.2 . 618 . 62 ALA HA H 3.730 0.02 . 619 . 62 ALA CB C 20.050 0.2 . 620 . 62 ALA HB H 1.460 0.02 . 621 . 63 GLU N N 119.447 0.2 . 622 . 63 GLU H H 8.286 0.02 . 623 . 63 GLU CA C 59.439 0.2 . 624 . 63 GLU HA H 3.950 0.02 . 625 . 63 GLU CB C 29.379 0.2 . 626 . 63 GLU HB2 H 2.090 0.02 . 627 . 63 GLU HB3 H 2.020 0.02 . 628 . 63 GLU CG C 35.660 0.2 . 629 . 63 GLU HG2 H 2.390 0.02 . 630 . 63 GLU HG3 H 2.180 0.02 . 631 . 64 THR N N 117.695 0.2 . 632 . 64 THR H H 8.363 0.02 . 633 . 64 THR CA C 66.294 0.2 . 634 . 64 THR HA H 3.930 0.02 . 635 . 64 THR CB C 68.168 0.2 . 636 . 64 THR HB H 4.230 0.02 . 637 . 64 THR CG2 C 21.217 0.2 . 638 . 64 THR HG2 H 1.168 0.02 . 639 . 65 LEU N N 121.562 0.2 . 640 . 65 LEU H H 8.518 0.02 . 641 . 65 LEU CA C 57.800 0.2 . 642 . 65 LEU HA H 3.789 0.02 . 643 . 65 LEU CB C 42.854 0.2 . 644 . 65 LEU HB2 H 1.500 0.02 . 645 . 65 LEU HB3 H 1.580 0.02 . 646 . 65 LEU CG C 26.600 0.2 . 647 . 65 LEU HG H 1.400 0.02 . 648 . 65 LEU CD1 C 25.000 0.2 . 649 . 65 LEU HD1 H 0.600 0.02 . 650 . 65 LEU CD2 C 23.720 0.2 . 651 . 65 LEU HD2 H 0.630 0.02 . 652 . 66 SER N N 116.379 0.2 . 653 . 66 SER H H 8.212 0.02 . 654 . 66 SER CA C 60.475 0.2 . 655 . 66 SER HA H 3.980 0.02 . 656 . 66 SER CB C 61.590 0.2 . 657 . 66 SER HB2 H 3.600 0.02 . 658 . 66 SER HB3 H 3.820 0.02 . 659 . 67 GLU N N 122.419 0.2 . 660 . 67 GLU H H 8.064 0.02 . 661 . 67 GLU CA C 58.900 0.2 . 662 . 67 GLU HA H 4.110 0.02 . 663 . 67 GLU CB C 29.379 0.2 . 664 . 67 GLU HB2 H 2.100 0.02 . 665 . 67 GLU HB3 H 2.020 0.02 . 666 . 67 GLU CG C 36.000 0.2 . 667 . 67 GLU HG2 H 2.340 0.02 . 668 . 67 GLU HG3 H 2.210 0.02 . 669 . 68 ALA N N 119.667 0.2 . 670 . 68 ALA H H 8.235 0.02 . 671 . 68 ALA CA C 54.256 0.2 . 672 . 68 ALA HA H 4.180 0.02 . 673 . 68 ALA CB C 19.013 0.2 . 674 . 68 ALA HB H 1.470 0.02 . 675 . 69 THR N N 124.873 0.2 . 676 . 69 THR H H 7.226 0.02 . 677 . 69 THR CA C 60.000 0.2 . 678 . 69 THR HA H 4.249 0.02 . 679 . 69 THR CB C 69.804 0.2 . 680 . 69 THR HB H 4.190 0.02 . 681 . 69 THR CG2 C 21.950 0.2 . 682 . 69 THR HG2 H 0.990 0.02 . 683 . 70 ARG N N 118.818 0.2 . 684 . 70 ARG H H 7.573 0.02 . 685 . 70 ARG CA C 56.329 0.2 . 686 . 70 ARG HA H 4.018 0.02 . 687 . 70 ARG CB C 26.269 0.2 . 688 . 70 ARG HB2 H 1.800 0.02 . 689 . 70 ARG HB3 H 1.930 0.02 . 690 . 70 ARG CG C 26.900 0.2 . 691 . 70 ARG HG2 H 1.500 0.02 . 692 . 70 ARG HG3 H 1.500 0.02 . 693 . 70 ARG CD C 43.000 0.2 . 694 . 70 ARG HD2 H 3.120 0.02 . 695 . 70 ARG HD3 H 3.200 0.02 . 696 . 71 SER N N 112.269 0.2 . 697 . 71 SER H H 8.656 0.02 . 698 . 71 SER CA C 56.329 0.2 . 699 . 71 SER HA H 4.691 0.02 . 700 . 71 SER CB C 66.694 0.2 . 701 . 71 SER HB2 H 3.400 0.02 . 702 . 71 SER HB3 H 3.550 0.02 . 703 . 72 GLU N N 118.020 0.2 . 704 . 72 GLU H H 9.445 0.02 . 705 . 72 GLU CA C 54.256 0.2 . 706 . 72 GLU HA H 4.627 0.02 . 707 . 72 GLU CB C 31.452 0.2 . 708 . 72 GLU HB2 H 1.928 0.02 . 709 . 72 GLU HB3 H 1.928 0.02 . 710 . 72 GLU CG C 34.750 0.2 . 711 . 72 GLU HG2 H 2.418 0.02 . 712 . 72 GLU HG3 H 2.280 0.02 . 713 . 73 LEU N N 124.174 0.2 . 714 . 73 LEU H H 8.799 0.02 . 715 . 73 LEU CA C 54.690 0.2 . 716 . 73 LEU HA H 4.374 0.02 . 717 . 73 LEU CB C 41.470 0.2 . 718 . 73 LEU HB2 H 1.810 0.02 . 719 . 73 LEU HB3 H 1.354 0.02 . 720 . 73 LEU CG C 27.300 0.2 . 721 . 73 LEU HG H 1.398 0.02 . 722 . 73 LEU CD1 C 25.540 0.2 . 723 . 73 LEU HD1 H 0.751 0.02 . 724 . 73 LEU CD2 C 24.840 0.2 . 725 . 73 LEU HD2 H 0.787 0.02 . 726 . 74 VAL N N 129.760 0.2 . 727 . 74 VAL H H 8.887 0.02 . 728 . 74 VAL CA C 64.221 0.2 . 729 . 74 VAL HA H 3.640 0.02 . 730 . 74 VAL CB C 32.488 0.2 . 731 . 74 VAL HB H 1.650 0.02 . 732 . 74 VAL CG2 C 22.040 0.2 . 733 . 74 VAL HG2 H 0.678 0.02 . 734 . 74 VAL CG1 C 23.827 0.2 . 735 . 74 VAL HG1 H 0.823 0.02 . 736 . 75 GLN N N 116.035 0.2 . 737 . 75 GLN H H 7.526 0.02 . 738 . 75 GLN CA C 55.810 0.2 . 739 . 75 GLN HA H 4.399 0.02 . 740 . 75 GLN CB C 32.488 0.2 . 741 . 75 GLN HB2 H 1.750 0.02 . 742 . 75 GLN HB3 H 1.750 0.02 . 743 . 75 GLN CG C 33.400 0.2 . 744 . 75 GLN HG2 H 1.820 0.02 . 745 . 75 GLN HG3 H 1.820 0.02 . 746 . 75 GLN NE2 N 110.080 0.2 . 747 . 75 GLN HE21 H 7.430 0.02 . 748 . 75 GLN HE22 H 6.770 0.02 . 749 . 76 VAL N N 125.026 0.2 . 750 . 76 VAL H H 8.457 0.02 . 751 . 76 VAL CA C 62.548 0.2 . 752 . 76 VAL HA H 4.710 0.02 . 753 . 76 VAL CB C 32.488 0.2 . 754 . 76 VAL HB H 1.990 0.02 . 755 . 76 VAL CG2 C 22.090 0.2 . 756 . 76 VAL HG2 H 0.840 0.02 . 757 . 76 VAL CG1 C 20.409 0.2 . 758 . 76 VAL HG1 H 0.752 0.02 . 759 . 77 ILE N N 127.051 0.2 . 760 . 77 ILE H H 8.873 0.02 . 761 . 77 ILE CA C 58.402 0.2 . 762 . 77 ILE HA H 4.530 0.02 . 763 . 77 ILE CB C 39.744 0.2 . 764 . 77 ILE HB H 1.650 0.02 . 765 . 77 ILE CG1 C 28.120 0.2 . 766 . 77 ILE HG12 H 1.040 0.02 . 767 . 77 ILE HG13 H 1.350 0.02 . 768 . 77 ILE CD1 C 12.900 0.2 . 769 . 77 ILE HD1 H 0.840 0.02 . 770 . 77 ILE CG2 C 15.800 0.2 . 771 . 77 ILE HG2 H 0.790 0.02 . 772 . 78 GLY N N 119.869 0.2 . 773 . 78 GLY H H 9.093 0.02 . 774 . 78 GLY CA C 47.000 0.2 . 775 . 78 GLY HA2 H 3.668 0.02 . 776 . 78 GLY HA3 H 3.972 0.02 . 777 . 79 SER N N 122.773 0.2 . 778 . 79 SER H H 8.809 0.02 . 779 . 79 SER CA C 58.000 0.2 . 780 . 79 SER HA H 4.385 0.02 . 781 . 79 SER CB C 63.585 0.2 . 782 . 79 SER HB2 H 4.270 0.02 . 783 . 79 SER HB3 H 4.270 0.02 . 784 . 80 MET N N 118.785 0.2 . 785 . 80 MET H H 8.298 0.02 . 786 . 80 MET CA C 53.019 0.2 . 787 . 80 MET HA H 5.500 0.02 . 788 . 80 MET CB C 33.525 0.2 . 789 . 80 MET HB2 H 2.339 0.02 . 790 . 80 MET HB3 H 1.560 0.02 . 791 . 80 MET CG C 32.860 0.2 . 792 . 80 MET HG2 H 2.660 0.02 . 793 . 80 MET HG3 H 2.660 0.02 . 794 . 80 MET CE C 17.890 0.2 . 795 . 80 MET HE H 1.750 0.02 . 796 . 81 ILE N N 122.673 0.2 . 797 . 81 ILE H H 9.107 0.02 . 798 . 81 ILE CA C 60.175 0.2 . 799 . 81 ILE HA H 4.530 0.02 . 800 . 81 ILE CB C 41.817 0.2 . 801 . 81 ILE HB H 1.510 0.02 . 802 . 81 ILE CG1 C 27.200 0.2 . 803 . 81 ILE HG12 H 1.540 0.02 . 804 . 81 ILE HG13 H 1.540 0.02 . 805 . 81 ILE CD1 C 14.100 0.2 . 806 . 81 ILE HD1 H 0.550 0.02 . 807 . 81 ILE CG2 C 17.190 0.2 . 808 . 81 ILE HG2 H 0.745 0.02 . 809 . 82 VAL N N 126.928 0.2 . 810 . 82 VAL H H 8.838 0.02 . 811 . 82 VAL CA C 60.475 0.2 . 812 . 82 VAL HA H 5.139 0.02 . 813 . 82 VAL CB C 33.525 0.2 . 814 . 82 VAL HB H 1.858 0.02 . 815 . 82 VAL CG2 C 20.794 0.2 . 816 . 82 VAL HG2 H 0.788 0.02 . 817 . 82 VAL CG1 C 22.040 0.2 . 818 . 82 VAL HG1 H 0.711 0.02 . 819 . 83 ILE N N 122.800 0.2 . 820 . 83 ILE H H 8.743 0.02 . 821 . 83 ILE CA C 59.439 0.2 . 822 . 83 ILE HA H 5.318 0.02 . 823 . 83 ILE CB C 41.817 0.2 . 824 . 83 ILE HB H 1.760 0.02 . 825 . 83 ILE CD1 C 13.070 0.2 . 826 . 83 ILE HD1 H 0.550 0.02 . 827 . 83 ILE CG2 C 18.110 0.2 . 828 . 83 ILE HG2 H 0.650 0.02 . 829 . 84 TYR N N 121.156 0.2 . 830 . 84 TYR H H 8.647 0.02 . 831 . 84 TYR CA C 55.290 0.2 . 832 . 84 TYR HA H 6.130 0.02 . 833 . 84 TYR CB C 44.927 0.2 . 834 . 84 TYR HB2 H 2.200 0.02 . 835 . 84 TYR HB3 H 2.910 0.02 . 836 . 84 TYR CE1 C 116.800 0.2 . 837 . 84 TYR HD1 H 6.630 0.02 . 838 . 84 TYR CD1 C 132.820 0.2 . 839 . 84 TYR HE1 H 6.750 0.02 . 840 . 84 TYR CD2 C 132.820 0.2 . 841 . 84 TYR HE2 H 6.750 0.02 . 842 . 84 TYR CE2 C 116.800 0.2 . 843 . 84 TYR HD2 H 6.630 0.02 . 844 . 85 ARG N N 130.353 0.2 . 845 . 85 ARG H H 8.537 0.02 . 846 . 85 ARG CA C 55.292 0.2 . 847 . 85 ARG HA H 3.799 0.02 . 848 . 85 ARG CB C 36.635 0.2 . 849 . 85 ARG HB2 H 1.810 0.02 . 850 . 85 ARG HB3 H 1.810 0.02 . 851 . 85 ARG CG C 26.050 0.2 . 852 . 85 ARG HG2 H 1.280 0.02 . 853 . 85 ARG HG3 H 1.280 0.02 . 854 . 85 ARG CD C 43.200 0.2 . 855 . 85 ARG HD2 H 3.190 0.02 . 856 . 85 ARG HD3 H 3.190 0.02 . 857 . 85 ARG NE N 85.900 0.2 . 858 . 85 ARG HE H 6.840 0.02 . 859 . 86 GLU N N 129.291 0.2 . 860 . 86 GLU H H 8.275 0.02 . 861 . 86 GLU CA C 56.329 0.2 . 862 . 86 GLU HA H 3.920 0.02 . 863 . 86 GLU CB C 30.415 0.2 . 864 . 86 GLU HB2 H 1.750 0.02 . 865 . 86 GLU HB3 H 1.790 0.02 . 866 . 86 GLU CG C 36.200 0.2 . 867 . 86 GLU HG2 H 2.170 0.02 . 868 . 87 SER N N 126.600 0.2 . 869 . 87 SER H H 10.144 0.02 . 870 . 87 SER CA C 57.365 0.2 . 871 . 87 SER HA H 4.450 0.02 . 872 . 87 SER CB C 62.548 0.2 . 873 . 87 SER HB2 H 3.860 0.02 . 874 . 87 SER HB3 H 3.270 0.02 . 875 . 88 LYS N N 128.289 0.2 . 876 . 88 LYS H H 9.656 0.02 . 877 . 88 LYS CA C 58.402 0.2 . 878 . 88 LYS HA H 4.225 0.02 . 879 . 88 LYS CB C 32.120 0.2 . 880 . 88 LYS HB2 H 1.830 0.02 . 881 . 88 LYS HB3 H 1.910 0.02 . 882 . 88 LYS CG C 24.900 0.2 . 883 . 88 LYS HG2 H 1.460 0.02 . 884 . 88 LYS HG3 H 1.600 0.02 . 885 . 88 LYS CD C 28.400 0.2 . 886 . 88 LYS HD2 H 1.630 0.02 . 887 . 88 LYS HD3 H 1.630 0.02 . 888 . 88 LYS CE C 41.700 0.2 . 889 . 88 LYS HE2 H 2.950 0.02 . 890 . 88 LYS HE3 H 2.950 0.02 . 891 . 89 GLU N N 116.983 0.2 . 892 . 89 GLU H H 8.756 0.02 . 893 . 89 GLU CA C 56.329 0.2 . 894 . 89 GLU HA H 4.442 0.02 . 895 . 89 GLU CB C 31.452 0.2 . 896 . 89 GLU HB2 H 1.780 0.02 . 897 . 89 GLU HB3 H 1.780 0.02 . 898 . 89 GLU CG C 35.600 0.2 . 899 . 89 GLU HG2 H 2.060 0.02 . 900 . 89 GLU HG3 H 2.230 0.02 . 901 . 90 ASN N N 120.841 0.2 . 902 . 90 ASN H H 8.436 0.02 . 903 . 90 ASN CA C 51.183 0.2 . 904 . 90 ASN HA H 4.936 0.02 . 905 . 90 ASN CB C 39.044 0.2 . 906 . 90 ASN HB2 H 2.594 0.02 . 907 . 90 ASN HB3 H 2.872 0.02 . 908 . 90 ASN ND2 N 114.600 0.2 . 909 . 90 ASN HD21 H 7.500 0.02 . 910 . 90 ASN HD22 H 6.820 0.02 . 911 . 91 LYS N N 122.543 0.2 . 912 . 91 LYS H H 7.952 0.02 . 913 . 91 LYS CA C 58.402 0.2 . 914 . 91 LYS HA H 4.305 0.02 . 915 . 91 LYS CB C 32.488 0.2 . 916 . 91 LYS HB2 H 1.685 0.02 . 917 . 91 LYS HB3 H 1.685 0.02 . 918 . 91 LYS CG C 24.970 0.2 . 919 . 91 LYS HG2 H 1.150 0.02 . 920 . 91 LYS HG3 H 1.730 0.02 . 921 . 91 LYS HE3 H 2.940 0.02 . 922 . 92 GLU N N 128.980 0.2 . 923 . 92 GLU H H 9.112 0.02 . 924 . 92 GLU CA C 56.550 0.2 . 925 . 92 GLU HA H 4.520 0.02 . 926 . 92 GLU CB C 32.088 0.2 . 927 . 92 GLU HB2 H 2.084 0.02 . 928 . 92 GLU HB3 H 1.950 0.02 . 929 . 92 GLU CG C 35.200 0.2 . 930 . 92 GLU HG2 H 2.290 0.02 . 931 . 92 GLU HG3 H 2.180 0.02 . 932 . 93 ILE N N 123.064 0.2 . 933 . 93 ILE H H 8.919 0.02 . 934 . 93 ILE CA C 62.548 0.2 . 935 . 93 ILE HA H 3.997 0.02 . 936 . 93 ILE CB C 38.708 0.2 . 937 . 93 ILE HB H 1.990 0.02 . 938 . 93 ILE CG1 C 28.570 0.2 . 939 . 93 ILE HG12 H 1.850 0.02 . 940 . 93 ILE HG13 H 1.080 0.02 . 941 . 93 ILE CD1 C 14.960 0.2 . 942 . 93 ILE HD1 H 0.951 0.02 . 943 . 93 ILE CG2 C 17.176 0.2 . 944 . 93 ILE HG2 H 0.774 0.02 . 945 . 94 GLU N N 130.700 0.2 . 946 . 94 GLU H H 8.790 0.02 . 947 . 94 GLU CA C 54.256 0.2 . 948 . 94 GLU HA H 4.459 0.02 . 949 . 94 GLU CB C 30.415 0.2 . 950 . 94 GLU HB2 H 1.850 0.02 . 951 . 94 GLU HB3 H 1.770 0.02 . 952 . 94 GLU CG C 35.100 0.2 . 953 . 94 GLU HG2 H 2.010 0.02 . 954 . 94 GLU HG3 H 2.110 0.02 . 955 . 95 LEU N N 124.549 0.2 . 956 . 95 LEU H H 8.425 0.02 . 957 . 95 LEU CA C 52.183 0.2 . 958 . 95 LEU HA H 4.175 0.02 . 959 . 95 LEU CB C 41.817 0.2 . 960 . 95 LEU HB2 H 1.570 0.02 . 961 . 95 LEU HB3 H 1.040 0.02 . 962 . 95 LEU CG C 26.730 0.2 . 963 . 95 LEU HG H 1.530 0.02 . 964 . 95 LEU CD1 C 23.467 0.2 . 965 . 95 LEU HD1 H 0.519 0.02 . 966 . 95 LEU CD2 C 25.812 0.2 . 967 . 95 LEU HD2 H 0.693 0.02 . 968 . 96 PRO CA C 62.490 0.2 . 969 . 96 PRO HA H 4.150 0.02 . 970 . 96 PRO CB C 31.850 0.2 . 971 . 96 PRO HB2 H 2.020 0.02 . 972 . 96 PRO HB3 H 1.540 0.02 . 973 . 96 PRO CG C 27.000 0.2 . 974 . 96 PRO HG2 H 1.570 0.02 . 975 . 96 PRO HG3 H 1.570 0.02 . 976 . 96 PRO CD C 50.020 0.2 . 977 . 96 PRO HD2 H 2.840 0.02 . stop_ save_