data_5485 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Thermal stability and solution structure of the ribosomal protein L30e from hyperthermophile archaeon Thermococcus celer ; _BMRB_accession_number 5485 _BMRB_flat_file_name bmr5485.str _Entry_type original _Submission_date 2002-08-01 _Accession_date 2002-08-02 _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 Chan Siu-Hong . . 2 Leung Tak-Yuen . . 3 Chen 'Yu Wai' . . 4 Bycroft Mark . . 5 Wong Kam-Bo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 570 "13C chemical shifts" 300 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-07-30 original author . stop_ _Original_release_date 2003-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Thermal Stability of Ribosomal Protein L30e from Hyperthermophilic Archaeon Thermococcus celer ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22709226 _PubMed_ID 12824494 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wong Kam-Bo . . 2 Lee Chi-Fung . . 3 Chan Siu-Hong . . 4 Leung Tak-Yuen . . 5 Chen 'Yu Wai' . . 6 Bycroft Mark . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 12 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1483 _Page_last 1495 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_L30e _Saveframe_category molecular_system _Mol_system_name 'ribosomal protein L30e' _Abbreviation_common L30e _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L30e $L30e stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'component of 50S ribosome subunit' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_L30e _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ribosomal protein L30e' _Abbreviation_common L30e _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; VDFAFELRKAQDTGKIVMGA RKSIQYAKMGGAKLIIVARN ARPDIKEDIEYYARLSGIPV YEFEGTSVELGTLLGRPHTV SALAVVDPGESRILALGGKE ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 PHE 4 ALA 5 PHE 6 GLU 7 LEU 8 ARG 9 LYS 10 ALA 11 GLN 12 ASP 13 THR 14 GLY 15 LYS 16 ILE 17 VAL 18 MET 19 GLY 20 ALA 21 ARG 22 LYS 23 SER 24 ILE 25 GLN 26 TYR 27 ALA 28 LYS 29 MET 30 GLY 31 GLY 32 ALA 33 LYS 34 LEU 35 ILE 36 ILE 37 VAL 38 ALA 39 ARG 40 ASN 41 ALA 42 ARG 43 PRO 44 ASP 45 ILE 46 LYS 47 GLU 48 ASP 49 ILE 50 GLU 51 TYR 52 TYR 53 ALA 54 ARG 55 LEU 56 SER 57 GLY 58 ILE 59 PRO 60 VAL 61 TYR 62 GLU 63 PHE 64 GLU 65 GLY 66 THR 67 SER 68 VAL 69 GLU 70 LEU 71 GLY 72 THR 73 LEU 74 LEU 75 GLY 76 ARG 77 PRO 78 HIS 79 THR 80 VAL 81 SER 82 ALA 83 LEU 84 ALA 85 VAL 86 VAL 87 ASP 88 PRO 89 GLY 90 GLU 91 SER 92 ARG 93 ILE 94 LEU 95 ALA 96 LEU 97 GLY 98 GLY 99 LYS 100 GLU 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 1GO0 "Nmr Structure Of Ribosomal Protein L30e From Thermococcus Celer" 100.00 102 100.00 100.00 1.04e-63 PDB 1GO1 "Nmr Structure Of Ribosomal Protein L30e From Thermococcus Celer" 100.00 102 100.00 100.00 1.04e-63 PDB 1H7M "Ribosomal Protein L30e From Thermococcus Celer" 100.00 102 100.00 100.00 1.04e-63 PDB 1W3E "Ribosomal L30e Of Thermococcus Celer, P59a Mutant" 100.00 101 99.00 99.00 9.12e-63 PDB 1W40 "T. Celer L30e K9a Variant" 100.00 101 99.00 99.00 4.39e-63 PDB 1W41 "T.Celer L30e E90a Variant" 100.00 101 99.00 99.00 5.01e-63 PDB 1W42 "T. Celer L30e R92a Variant" 100.00 101 99.00 99.00 6.72e-63 PDB 3LFO "Crystal Structure Of T. Celer L30e E90aR92A VARIANT" 100.00 101 98.00 98.00 5.22e-62 PDB 3N4Y "Crystal Structure Of Wild-Type T. Celer L30e In Low Ionic Strength Condition Without Precipitant" 100.00 101 100.00 100.00 6.96e-64 PDB 3RA5 "Crystal Structure Of T. Celer L30e E6aR92A VARIANT" 100.00 101 98.00 98.00 5.22e-62 PDB 3RA6 "Crystal Structure Of T. Celer L30e E62aK46A VARIANT" 100.00 101 98.00 98.00 3.13e-62 EMBL CAA42847 "ribosomal protein L30 [Thermococcus celer]" 100.00 101 100.00 100.00 6.96e-64 EMBL CAA47725 "ribosomal protein 30 [Thermococcus celer]" 100.00 101 100.00 100.00 6.96e-64 SP P29160 "RecName: Full=50S ribosomal protein L30e [Thermococcus celer]" 100.00 101 100.00 100.00 6.96e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $L30e 'T celer' 2264 Archaea . Thermococcus celer 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 $L30e 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM . D20 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM '[U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM '[U-100% 15N; U-100% 13C]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM '[U-100% 15N; U-100% 13C]' D20 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label . save_ save_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label . save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_1H-13C_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HCCH-TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.2 n/a temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.631 internal indirect cylindrical internal parallel_to_Bo .25145002 water N 15 protons ppm 4.631 internal indirect cylindrical internal parallel_to_Bo .10132914 water H 1 protons ppm 4.631 internal direct cylindrical internal parallel_to_Bo 1.00 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name L30e _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 VAL HA H 4.202 0.02 1 2 . 1 VAL CB C 31.380 0.1 1 3 . 1 VAL HB H 2.009 0.02 1 4 . 1 VAL CG1 C 19.47 0.1 1 5 . 1 VAL HG1 H 0.746 0.02 1 6 . 1 VAL CG2 C 18.238 0.1 1 7 . 1 VAL HG2 H 0.746 0.02 1 8 . 1 VAL N N 119.549 0.1 1 9 . 1 VAL H H 8.111 0.02 1 10 . 1 VAL CA C 59.489 0.1 1 11 . 2 ASP N N 126.151 0.1 1 12 . 2 ASP H H 9.039 0.02 1 13 . 2 ASP CA C 51.423 0.1 1 14 . 2 ASP HA H 4.737 0.02 1 15 . 2 ASP CB C 39.434 0.1 1 16 . 2 ASP HB3 H 2.518 0.02 2 17 . 2 ASP HB2 H 2.995 0.02 2 18 . 3 PHE N N 126.588 0.1 1 19 . 3 PHE H H 8.588 0.02 1 20 . 3 PHE CA C 60.995 0.1 1 21 . 3 PHE HA H 3.679 0.02 1 22 . 3 PHE CB C 37.764 0.1 1 23 . 3 PHE HB3 H 3.154 0.02 2 24 . 3 PHE HB2 H 3.323 0.02 2 25 . 3 PHE HD1 H 7.072 0.02 1 26 . 3 PHE HD2 H 7.072 0.02 1 27 . 3 PHE HE1 H 6.722 0.02 1 28 . 3 PHE HE2 H 6.722 0.02 1 29 . 3 PHE HZ H 7.284 0.02 1 30 . 4 ALA N N 119.250 0.1 1 31 . 4 ALA H H 8.396 0.02 1 32 . 4 ALA CA C 53.622 0.1 1 33 . 4 ALA HA H 3.634 0.02 1 34 . 4 ALA CB C 16.904 0.1 1 35 . 4 ALA HB H 1.534 0.02 1 36 . 5 PHE N N 118.034 0.1 1 37 . 5 PHE H H 7.911 0.02 1 38 . 5 PHE CA C 59.256 0.1 1 39 . 5 PHE HA H 4.019 0.02 1 40 . 5 PHE CB C 37.677 0.1 1 41 . 5 PHE HB3 H 2.997 0.02 2 42 . 5 PHE HB2 H 3.185 0.02 2 43 . 5 PHE HD1 H 7.231 0.02 1 44 . 5 PHE HD2 H 7.231 0.02 1 45 . 5 PHE HE1 H 7.376 0.02 4 46 . 5 PHE HE2 H 7.376 0.02 4 47 . 5 PHE HZ H 7.376 0.02 4 48 . 6 GLU N N 116.180 0.1 1 49 . 6 GLU H H 8.389 0.02 1 50 . 6 GLU CA C 55.384 0.1 1 51 . 6 GLU HA H 4.213 0.02 1 52 . 6 GLU CB C 26.363 0.1 1 53 . 6 GLU HB3 H 1.512 0.02 2 54 . 6 GLU HB2 H 1.699 0.02 2 55 . 6 GLU CG C 33.750 0.1 1 56 . 6 GLU HG3 H 2.864 0.02 1 57 . 6 GLU HG2 H 2.864 0.02 1 58 . 7 LEU N N 121.989 0.1 1 59 . 7 LEU H H 8.643 0.02 1 60 . 7 LEU CA C 55.819 0.1 1 61 . 7 LEU HA H 3.606 0.02 1 62 . 7 LEU CB C 38.573 0.1 1 63 . 7 LEU HB3 H 0.541 0.02 2 64 . 7 LEU HB2 H 1.288 0.02 2 65 . 7 LEU CG C 24.53 0.1 1 66 . 7 LEU HG H 1.159 0.02 1 67 . 7 LEU CD1 C 20.90 0.1 1 68 . 7 LEU HD1 H 0.421 0.02 1 69 . 7 LEU CD2 C 24.58 0.1 1 70 . 7 LEU HD2 H 0.444 0.02 1 71 . 8 ARG N N 118.114 0.1 1 72 . 8 ARG H H 7.474 0.02 1 73 . 8 ARG CA C 57.053 0.1 1 74 . 8 ARG HA H 3.846 0.02 1 75 . 8 ARG CB C 27.183 0.1 1 76 . 8 ARG HB3 H 1.742 0.02 1 77 . 8 ARG HB2 H 1.742 0.02 1 78 . 8 ARG CG C 25.928 0.1 1 79 . 8 ARG HG3 H 1.630 0.02 2 80 . 8 ARG HG2 H 1.549 0.02 2 81 . 8 ARG CD C 41.406 0.1 1 82 . 8 ARG HD3 H 3.176 0.02 1 83 . 8 ARG HD2 H 3.176 0.02 1 84 . 9 LYS N N 118.491 0.1 1 85 . 9 LYS H H 7.63 0.02 1 86 . 9 LYS CA C 56.616 0.1 1 87 . 9 LYS HA H 4.015 0.02 1 88 . 9 LYS CB C 29.142 0.1 1 89 . 9 LYS HB3 H 1.517 0.02 1 90 . 9 LYS HB2 H 1.517 0.02 1 91 . 9 LYS HG3 H 1.152 0.02 1 92 . 9 LYS HG2 H 1.152 0.02 1 93 . 9 LYS HD3 H 1.206 0.02 1 94 . 9 LYS HD2 H 1.206 0.02 1 95 . 9 LYS CE C 40.156 0.1 1 96 . 9 LYS HE3 H 3.039 0.02 1 97 . 9 LYS HE2 H 3.039 0.02 1 98 . 10 ALA N N 127.107 0.1 1 99 . 10 ALA H H 8.559 0.02 1 100 . 10 ALA CA C 53.260 0.1 1 101 . 10 ALA HA H 3.9 0.02 1 102 . 10 ALA CB C 15.236 0.1 1 103 . 10 ALA HB H 1.326 0.02 1 104 . 11 GLN N N 117.518 0.1 1 105 . 11 GLN H H 8.128 0.02 1 106 . 11 GLN CA C 57.111 0.1 1 107 . 11 GLN HA H 3.718 0.02 1 108 . 11 GLN CB C 26.908 0.1 1 109 . 11 GLN HB3 H 1.746 0.02 2 110 . 11 GLN HB2 H 2.223 0.02 2 111 . 11 GLN CG C 32.188 0.1 1 112 . 11 GLN HG3 H 2.283 0.02 2 113 . 11 GLN HG2 H 2.138 0.02 2 114 . 12 ASP N N 115.666 0.1 1 115 . 12 ASP H H 8.101 0.02 1 116 . 12 ASP CA C 54.792 0.1 1 117 . 12 ASP HA H 4.476 0.02 1 118 . 12 ASP CB C 39.650 0.1 1 119 . 12 ASP HB3 H 2.64 0.02 1 120 . 12 ASP HB2 H 2.64 0.02 1 121 . 13 THR N N 105.493 0.1 1 122 . 13 THR H H 7.856 0.02 1 123 . 13 THR CA C 60.082 0.1 1 124 . 13 THR HA H 4.695 0.02 1 125 . 13 THR CB C 70.013 0.1 1 126 . 13 THR HB H 4.416 0.02 1 127 . 13 THR HG2 H 1.167 0.02 1 128 . 14 GLY N N 115.130 0.1 1 129 . 14 GLY H H 7.856 0.02 1 130 . 14 GLY CA C 42.019 0.1 1 131 . 14 GLY HA3 H 4.224 0.02 2 132 . 14 GLY HA2 H 3.507 0.02 2 133 . 15 LYS N N 123.145 0.1 1 134 . 15 LYS H H 9.292 0.02 1 135 . 15 LYS CA C 54.275 0.1 1 136 . 15 LYS HA H 4.774 0.02 1 137 . 15 LYS CB C 33.302 0.1 1 138 . 15 LYS HB3 H 1.59 0.02 2 139 . 15 LYS HB2 H 1.749 0.02 2 140 . 15 LYS CG C 22.812 0.1 1 141 . 15 LYS HG3 H 1.09 0.02 2 142 . 15 LYS HG2 H 1.336 0.02 2 143 . 15 LYS CD C 26.72 0.1 1 144 . 15 LYS CE C 40.00 0.1 1 145 . 15 LYS HE3 H 2.893 0.02 1 146 . 15 LYS HE2 H 2.893 0.02 1 147 . 16 ILE N N 124.897 0.1 1 148 . 16 ILE H H 8.799 0.02 1 149 . 16 ILE CA C 56.725 0.1 1 150 . 16 ILE HA H 4.983 0.02 1 151 . 16 ILE CB C 38.621 0.1 1 152 . 16 ILE HB H 1.729 0.02 1 153 . 16 ILE CG1 C 24.84 0.1 1 154 . 16 ILE HG13 H 1.001 0.02 2 155 . 16 ILE HG12 H 1.304 0.02 2 156 . 16 ILE CG2 C 16.387 0.1 1 157 . 16 ILE HG2 H 0.677 0.02 1 158 . 16 ILE CD1 C 12.60 0.1 1 159 . 16 ILE HD1 H 0.647 0.02 1 160 . 17 VAL N N 122.071 0.1 1 161 . 17 VAL H H 8.744 0.02 1 162 . 17 VAL CA C 58.839 0.1 1 163 . 17 VAL HA H 4.436 0.02 1 164 . 17 VAL CB C 32.221 0.1 1 165 . 17 VAL HB H 1.68 0.02 1 166 . 17 VAL CG1 C 19.8 0.1 1 167 . 17 VAL HG1 H 0.792 0.02 1 168 . 17 VAL CG2 C 18.24 0.1 1 169 . 17 VAL HG2 H 0.591 0.02 1 170 . 18 MET N N 123.767 0.1 1 171 . 18 MET H H 8.905 0.02 1 172 . 18 MET CA C 54.265 0.1 1 173 . 18 MET HA H 4.437 0.02 1 174 . 18 MET CB C 33.887 0.1 1 175 . 18 MET HB3 H 1.968 0.02 2 176 . 18 MET HB2 H 2.167 0.02 2 177 . 18 MET CG C 31.251 0.1 1 178 . 18 MET HG3 H 2.404 0.02 2 179 . 18 MET HG2 H 2.448 0.02 2 180 . 19 GLY N N 109.853 0.1 1 181 . 19 GLY H H 8.376 0.02 1 182 . 19 GLY CA C 43.006 0.1 1 183 . 19 GLY HA3 H 4.878 0.02 2 184 . 19 GLY HA2 H 4.188 0.02 2 185 . 20 ALA N N 128.655 0.1 1 186 . 20 ALA H H 9.593 0.02 1 187 . 20 ALA CA C 54.578 0.1 1 188 . 20 ALA HA H 3.815 0.02 1 189 . 20 ALA CB C 17.197 0.1 1 190 . 20 ALA HB H 1.521 0.02 1 191 . 21 ARG N N 117.445 0.1 1 192 . 21 ARG H H 8.775 0.02 1 193 . 21 ARG CA C 58.298 0.1 1 194 . 21 ARG HA H 3.89 0.02 1 195 . 21 ARG CB C 27.195 0.1 1 196 . 21 ARG HB3 H 1.921 0.02 2 197 . 21 ARG HB2 H 1.798 0.02 2 198 . 21 ARG CG C 25.312 0.1 1 199 . 21 ARG HG3 H 1.750 0.02 2 200 . 21 ARG HG2 H 1.601 0.02 2 201 . 21 ARG CD C 41.094 0.1 1 202 . 22 LYS N N 118.188 0.1 1 203 . 22 LYS H H 8.471 0.02 1 204 . 22 LYS CA C 56.998 0.1 1 205 . 22 LYS HA H 4.035 0.02 1 206 . 22 LYS CB C 30.479 0.1 1 207 . 22 LYS HB3 H 1.576 0.02 1 208 . 22 LYS HB2 H 1.576 0.02 1 209 . 22 LYS CG C 25.685 0.1 1 210 . 22 LYS HG3 H 1.550 0.02 2 211 . 22 LYS HG2 H 1.695 0.02 2 212 . 22 LYS CD C 27.656 0.1 1 213 . 22 LYS HD3 H 1.908 0.02 1 214 . 22 LYS HD2 H 1.908 0.02 1 215 . 22 LYS CE C 41.406 0.1 1 216 . 22 LYS HE3 H 3.179 0.02 1 217 . 22 LYS HE2 H 3.179 0.02 1 218 . 23 SER N N 116.33 0.1 1 219 . 23 SER H H 8.004 0.02 1 220 . 23 SER CA C 63.086 0.1 1 221 . 23 SER HA H 3.953 0.02 1 222 . 23 SER CB C 60.732 0.1 1 223 . 23 SER HB3 H 3.343 0.02 1 224 . 23 SER HB2 H 3.343 0.02 1 225 . 24 ILE N N 121.602 0.1 1 226 . 24 ILE H H 8.331 0.02 1 227 . 24 ILE CA C 64.184 0.1 1 228 . 24 ILE HA H 3.448 0.02 1 229 . 24 ILE CB C 35.886 0.1 1 230 . 24 ILE HB H 1.834 0.02 4 231 . 24 ILE CG1 C 29.84 0.1 1 232 . 24 ILE HG13 H 1.834 0.02 4 233 . 24 ILE HG12 H 0.847 0.02 2 234 . 24 ILE CG2 C 15.657 0.1 1 235 . 24 ILE HG2 H 0.788 0.02 1 236 . 24 ILE CD1 C 12.565 0.1 1 237 . 24 ILE HD1 H 0.992 0.02 1 238 . 25 GLN N N 119.056 0.1 1 239 . 25 GLN H H 7.51 0.02 1 240 . 25 GLN CA C 57.454 0.1 1 241 . 25 GLN HA H 3.776 0.02 1 242 . 25 GLN CB C 25.947 0.1 1 243 . 25 GLN HB3 H 2.073 0.02 1 244 . 25 GLN HB2 H 2.073 0.02 1 245 . 25 GLN CG C 31.251 0.1 1 246 . 25 GLN HG3 H 2.295 0.02 2 247 . 25 GLN HG2 H 2.139 0.02 2 248 . 26 TYR N N 117.068 0.1 1 249 . 26 TYR H H 8.197 0.02 1 250 . 26 TYR CA C 60.591 0.1 1 251 . 26 TYR HA H 4.003 0.02 1 252 . 26 TYR CB C 36.047 0.1 1 253 . 26 TYR HB3 H 2.419 0.02 2 254 . 26 TYR HB2 H 2.773 0.02 2 255 . 26 TYR HD1 H 7.132 0.02 1 256 . 26 TYR HD2 H 7.132 0.02 1 257 . 26 TYR HE1 H 6.713 0.02 1 258 . 26 TYR HE2 H 6.713 0.02 1 259 . 27 ALA N N 121.913 0.1 1 260 . 27 ALA H H 8.253 0.02 1 261 . 27 ALA CA C 53.172 0.1 1 262 . 27 ALA HA H 3.894 0.02 1 263 . 27 ALA CB C 16.066 0.1 1 264 . 27 ALA HB H 1.412 0.02 1 265 . 28 LYS N N 116.751 0.1 1 266 . 28 LYS H H 8.287 0.02 1 267 . 28 LYS CA C 57.704 0.1 1 268 . 28 LYS HA H 3.828 0.02 1 269 . 28 LYS CB C 31.348 0.1 1 270 . 28 LYS HB3 H 1.297 0.02 2 271 . 28 LYS HB2 H 1.511 0.02 2 272 . 28 LYS CG C 23.281 0.1 1 273 . 28 LYS HG3 H 0.605 0.02 2 274 . 28 LYS HG2 H 0.986 0.02 2 275 . 28 LYS CD C 27.656 0.1 1 276 . 28 LYS HD3 H 1.192 0.02 2 277 . 28 LYS HD2 H 1.122 0.02 2 278 . 28 LYS CE C 39.844 0.1 1 279 . 28 LYS HE3 H 2.374 0.02 1 280 . 28 LYS HE2 H 2.374 0.02 1 281 . 29 MET N N 113.095 0.1 1 282 . 29 MET H H 7.828 0.02 1 283 . 29 MET CA C 53.456 0.1 1 284 . 29 MET HA H 4.419 0.02 1 285 . 29 MET CB C 30.968 0.1 1 286 . 29 MET HB3 H 1.997 0.02 1 287 . 29 MET HB2 H 1.997 0.02 1 288 . 29 MET CG C 29.795 0.1 1 289 . 29 MET HG3 H 2.495 0.02 1 290 . 29 MET HG2 H 2.495 0.02 1 291 . 30 GLY N N 108.885 0.1 1 292 . 30 GLY H H 7.995 0.02 1 293 . 30 GLY CA C 43.624 0.1 1 294 . 30 GLY HA3 H 4.337 0.02 2 295 . 30 GLY HA2 H 3.793 0.02 2 296 . 31 GLY N N 103.680 0.1 1 297 . 31 GLY H H 8.35 0.02 1 298 . 31 GLY CA C 43.616 0.1 1 299 . 31 GLY HA3 H 4.039 0.02 1 300 . 31 GLY HA2 H 4.039 0.02 1 301 . 32 ALA N N 116.904 0.1 1 302 . 32 ALA H H 6.902 0.02 1 303 . 32 ALA CA C 48.110 0.1 1 304 . 32 ALA HA H 4.619 0.02 1 305 . 32 ALA CB C 19.529 0.1 1 306 . 32 ALA HB H 0.98 0.02 1 307 . 33 LYS N N 115.903 0.1 1 308 . 33 LYS H H 8.489 0.02 1 309 . 33 LYS CA C 53.733 0.1 1 310 . 33 LYS HA H 4.414 0.02 1 311 . 33 LYS CB C 32.701 0.1 1 312 . 33 LYS HB3 H 1.26 0.02 2 313 . 33 LYS HB2 H 1.923 0.02 2 314 . 33 LYS CG C 22.50 0.1 1 315 . 33 LYS HG3 H 1.468 0.02 1 316 . 33 LYS HG2 H 1.468 0.02 1 317 . 33 LYS CD C 30.938 0.1 1 318 . 33 LYS HD3 H 1.711 0.02 2 319 . 33 LYS HD2 H 1.847 0.02 2 320 . 33 LYS CE C 40.383 0.1 1 321 . 33 LYS HE3 H 2.982 0.02 1 322 . 33 LYS HE2 H 2.982 0.02 1 323 . 34 LEU N N 116.384 0.1 1 324 . 34 LEU H H 7.014 0.02 1 325 . 34 LEU CA C 53.273 0.1 1 326 . 34 LEU HA H 4.513 0.02 1 327 . 34 LEU CB C 44.112 0.1 1 328 . 34 LEU HB3 H 1.032 0.02 2 329 . 34 LEU HB2 H 1.687 0.02 2 330 . 34 LEU CG C 26.02 0.1 1 331 . 34 LEU HG H 1.287 0.02 1 332 . 34 LEU CD1 C 21.45 0.1 1 333 . 34 LEU HD1 H 0.81 0.02 1 334 . 34 LEU CD2 C 26.44 0.1 1 335 . 34 LEU HD2 H 0.625 0.02 1 336 . 35 ILE N N 127.695 0.1 1 337 . 35 ILE H H 8.614 0.02 1 338 . 35 ILE CA C 57.746 0.1 1 339 . 35 ILE HA H 4.907 0.02 1 340 . 35 ILE CB C 37.801 0.1 1 341 . 35 ILE HB H 1.633 0.02 1 342 . 35 ILE CG1 C 26.368 0.1 1 343 . 35 ILE HG13 H 1.067 0.02 2 344 . 35 ILE HG12 H 1.364 0.02 2 345 . 35 ILE CG2 C 15.932 0.1 1 346 . 35 ILE HG2 H 0.902 0.02 1 347 . 35 ILE CD1 C 11.421 0.1 1 348 . 35 ILE HD1 H 0.716 0.02 1 349 . 36 ILE N N 127.190 0.1 1 350 . 36 ILE H H 9.015 0.02 1 351 . 36 ILE CA C 57.626 0.1 1 352 . 36 ILE HA H 5.489 0.02 1 353 . 36 ILE CB C 38.845 0.1 1 354 . 36 ILE HB H 1.539 0.02 1 355 . 36 ILE CG1 C 26.718 0.1 1 356 . 36 ILE HG13 H 1.232 0.02 1 357 . 36 ILE HG12 H 1.232 0.02 1 358 . 36 ILE CG2 C 16.237 0.1 1 359 . 36 ILE HG2 H 1.009 0.02 1 360 . 36 ILE CD1 C 12.89 0.1 1 361 . 36 ILE HD1 H 0.793 0.02 1 362 . 37 VAL N N 122.098 0.1 1 363 . 37 VAL H H 8.575 0.02 1 364 . 37 VAL CA C 56.861 0.1 1 365 . 37 VAL HA H 4.953 0.02 1 366 . 37 VAL CB C 33.563 0.1 1 367 . 37 VAL HB H 1.866 0.02 1 368 . 37 VAL CG1 C 19.613 0.1 1 369 . 37 VAL HG1 H 0.919 0.02 1 370 . 37 VAL CG2 C 19.57 0.1 1 371 . 37 VAL HG2 H 0.926 0.02 1 372 . 38 ALA N N 126.976 0.1 1 373 . 38 ALA H H 8.6 0.02 1 374 . 38 ALA CA C 50.681 0.1 1 375 . 38 ALA HA H 4.591 0.02 1 376 . 38 ALA CB C 17.011 0.1 1 377 . 38 ALA HB H 1.576 0.02 1 378 . 39 ARG N N 121.526 0.1 1 379 . 39 ARG H H 8.211 0.02 1 380 . 39 ARG CA C 57.367 0.1 1 381 . 39 ARG HA H 3.975 0.02 1 382 . 39 ARG CB C 27.814 0.1 1 383 . 39 ARG HB3 H 1.529 0.02 2 384 . 39 ARG HB2 H 1.986 0.02 2 385 . 39 ARG CG C 24.375 0.1 1 386 . 39 ARG HG3 H 1.529 0.02 1 387 . 39 ARG HG2 H 1.529 0.02 1 388 . 39 ARG CD C 41.562 0.1 1 389 . 39 ARG HD3 H 3.037 0.02 1 390 . 39 ARG HD2 H 3.037 0.02 1 391 . 40 ASN N N 112.114 0.1 1 392 . 40 ASN H H 7.701 0.02 1 393 . 40 ASN CA C 49.680 0.1 1 394 . 40 ASN HA H 4.919 0.02 1 395 . 40 ASN CB C 35.212 0.1 1 396 . 40 ASN HB3 H 2.554 0.02 2 397 . 40 ASN HB2 H 3.188 0.02 2 398 . 41 ALA N N 122.292 0.1 1 399 . 41 ALA H H 7.277 0.02 1 400 . 41 ALA CA C 50.722 0.1 1 401 . 41 ALA HA H 4.211 0.02 1 402 . 41 ALA CB C 16.703 0.1 1 403 . 41 ALA HB H 1.396 0.02 1 404 . 42 ARG N N 122.505 0.1 1 405 . 42 ARG H H 8.418 0.02 1 406 . 42 ARG CA C 53.616 0.1 1 407 . 42 ARG HA H 4.349 0.02 1 408 . 42 ARG CB C 29.258 0.1 1 409 . 42 ARG HB3 H 1.762 0.02 2 410 . 42 ARG HB2 H 2.049 0.02 2 411 . 42 ARG CG C 25.468 0.1 1 412 . 42 ARG HG3 H 1.978 0.02 2 413 . 42 ARG HG2 H 1.822 0.02 2 414 . 42 ARG CD C 41.875 0.1 1 415 . 42 ARG HD3 H 3.316 0.02 1 416 . 42 ARG HD2 H 3.316 0.02 1 417 . 43 PRO CA C 64.502 0.1 1 418 . 43 PRO HA H 4.087 0.02 1 419 . 43 PRO CB C 30.105 0.1 1 420 . 43 PRO HB3 H 2.034 0.02 2 421 . 43 PRO HB2 H 2.406 0.02 2 422 . 43 PRO HG3 H 2.183 0.02 1 423 . 43 PRO HG2 H 2.183 0.02 1 424 . 43 PRO HD3 H 3.182 0.02 1 425 . 43 PRO HD2 H 3.182 0.02 1 426 . 44 ASP N N 113.539 0.1 1 427 . 44 ASP H H 8.637 0.02 1 428 . 44 ASP CA C 54.365 0.1 1 429 . 44 ASP HA H 4.313 0.02 1 430 . 44 ASP CB C 37.147 0.1 1 431 . 44 ASP HB3 H 2.647 0.02 2 432 . 44 ASP HB2 H 2.586 0.02 2 433 . 45 ILE N N 121.329 0.1 1 434 . 45 ILE H H 7.148 0.02 1 435 . 45 ILE CA C 61.817 0.1 1 436 . 45 ILE HA H 3.872 0.02 1 437 . 45 ILE CB C 35.501 0.1 1 438 . 45 ILE HB H 2.093 0.02 1 439 . 45 ILE CG1 C 26.414 0.1 1 440 . 45 ILE HG13 H 1.144 0.02 2 441 . 45 ILE HG12 H 1.585 0.02 2 442 . 45 ILE CG2 C 15.5 0.1 1 443 . 45 ILE HG2 H 0.809 0.02 1 444 . 45 ILE CD1 C 10.89 0.1 1 445 . 45 ILE HD1 H 0.856 0.02 1 446 . 46 LYS N N 118.238 0.1 1 447 . 46 LYS H H 7.761 0.02 1 448 . 46 LYS CA C 59.174 0.1 1 449 . 46 LYS HA H 3.65 0.02 1 450 . 46 LYS CB C 30.567 0.1 1 451 . 46 LYS HB3 H 1.747 0.02 2 452 . 46 LYS HB2 H 1.854 0.02 2 453 . 46 LYS CG C 24.062 0.1 1 454 . 46 LYS HG3 H 1.201 0.02 2 455 . 46 LYS HG2 H 1.387 0.02 2 456 . 46 LYS CD C 27.968 0.1 1 457 . 46 LYS HD3 H 1.654 0.02 1 458 . 46 LYS HD2 H 1.654 0.02 1 459 . 46 LYS CE C 39.844 0.1 1 460 . 46 LYS HE3 H 2.980 0.02 2 461 . 46 LYS HE2 H 2.892 0.02 2 462 . 47 GLU N N 116.790 0.1 1 463 . 47 GLU H H 8.185 0.02 1 464 . 47 GLU CA C 57.462 0.1 1 465 . 47 GLU HA H 3.987 0.02 1 466 . 47 GLU CB C 27.340 0.1 1 467 . 47 GLU HB3 H 2.017 0.02 2 468 . 47 GLU HB2 H 2.337 0.02 2 469 . 47 GLU CG C 34.063 0.1 1 470 . 47 GLU HG3 H 2.371 0.02 2 471 . 47 GLU HG2 H 2.280 0.02 2 472 . 48 ASP N N 121.028 0.1 1 473 . 48 ASP H H 7.881 0.02 1 474 . 48 ASP CA C 55.818 0.1 1 475 . 48 ASP HA H 4.543 0.02 1 476 . 48 ASP CB C 38.315 0.1 1 477 . 48 ASP HB3 H 2.586 0.02 2 478 . 48 ASP HB2 H 2.913 0.02 2 479 . 49 ILE N N 118.570 0.1 1 480 . 49 ILE H H 8.37 0.02 1 481 . 49 ILE CA C 64.838 0.1 1 482 . 49 ILE HA H 3.446 0.02 1 483 . 49 ILE CB C 35.561 0.1 1 484 . 49 ILE HB H 1.911 0.02 4 485 . 49 ILE CG1 C 27.968 0.1 1 486 . 49 ILE HG13 H 1.911 0.02 4 487 . 49 ILE HG12 H 1.911 0.02 4 488 . 49 ILE CG2 C 16.385 0.1 1 489 . 49 ILE HG2 H 0.709 0.02 1 490 . 49 ILE CD1 C 12.669 0.1 1 491 . 49 ILE HD1 H 0.646 0.02 1 492 . 50 GLU N N 116.656 0.1 1 493 . 50 GLU H H 8.269 0.02 1 494 . 50 GLU CA C 58.124 0.1 1 495 . 50 GLU HA H 3.871 0.02 1 496 . 50 GLU CB C 26.962 0.1 1 497 . 50 GLU HB3 H 2.101 0.02 1 498 . 50 GLU HB2 H 2.101 0.02 1 499 . 50 GLU CG C 34.063 0.1 1 500 . 50 GLU HG3 H 2.487 0.02 2 501 . 50 GLU HG2 H 2.213 0.02 2 502 . 51 TYR N N 119.333 0.1 1 503 . 51 TYR H H 8.211 0.02 1 504 . 51 TYR CA C 59.418 0.1 1 505 . 51 TYR HA H 4.025 0.02 1 506 . 51 TYR CB C 36.514 0.1 1 507 . 51 TYR HB3 H 2.788 0.02 2 508 . 51 TYR HB2 H 3.126 0.02 2 509 . 51 TYR HD1 H 6.2 0.02 1 510 . 51 TYR HD2 H 6.2 0.02 1 511 . 51 TYR HE1 H 6.548 0.02 1 512 . 51 TYR HE2 H 6.548 0.02 1 513 . 52 TYR N N 115.828 0.1 1 514 . 52 TYR H H 8.232 0.02 1 515 . 52 TYR CA C 60.631 0.1 1 516 . 52 TYR HA H 4.012 0.02 1 517 . 52 TYR CB C 35.554 0.1 1 518 . 52 TYR HB3 H 2.677 0.02 2 519 . 52 TYR HB2 H 2.778 0.02 2 520 . 52 TYR HD1 H 7.399 0.02 1 521 . 52 TYR HD2 H 7.399 0.02 1 522 . 52 TYR HE1 H 6.946 0.02 1 523 . 52 TYR HE2 H 6.946 0.02 1 524 . 53 ALA N N 122.075 0.1 1 525 . 53 ALA H H 9.02 0.02 1 526 . 53 ALA CA C 53.893 0.1 1 527 . 53 ALA HA H 3.997 0.02 1 528 . 53 ALA CB C 16.059 0.1 1 529 . 53 ALA HB H 1.51 0.02 1 530 . 54 ARG N N 117.059 0.1 1 531 . 54 ARG H H 7.605 0.02 1 532 . 54 ARG CA C 57.242 0.1 1 533 . 54 ARG HA H 4.043 0.02 1 534 . 54 ARG CB C 27.471 0.1 1 535 . 54 ARG HB3 H 1.896 0.02 1 536 . 54 ARG HB2 H 1.896 0.02 1 537 . 54 ARG HG3 H 1.578 0.02 2 538 . 54 ARG HG2 H 1.689 0.02 2 539 . 54 ARG HD3 H 3.197 0.02 1 540 . 54 ARG HD2 H 3.197 0.02 1 541 . 55 LEU N N 119.294 0.1 1 542 . 55 LEU H H 7.272 0.02 1 543 . 55 LEU CA C 55.634 0.1 1 544 . 55 LEU HA H 4.012 0.02 1 545 . 55 LEU CB C 39.715 0.1 1 546 . 55 LEU HB3 H 1.507 0.02 2 547 . 55 LEU HB2 H 1.803 0.02 2 548 . 55 LEU HG H 1.507 0.02 2 549 . 55 LEU CD1 C 23.148 0.1 1 550 . 55 LEU HD1 H 0.594 0.02 1 551 . 55 LEU CD2 C 20.965 0.1 1 552 . 55 LEU HD2 H 0.7 0.02 1 553 . 56 SER N N 112.387 0.1 1 554 . 56 SER H H 7.901 0.02 1 555 . 56 SER CA C 56.276 0.1 1 556 . 56 SER HA H 4.479 0.02 1 557 . 56 SER CB C 62.571 0.1 1 558 . 56 SER HB3 H 3.95 0.02 1 559 . 56 SER HB2 H 3.95 0.02 1 560 . 57 GLY N N 111.893 0.1 1 561 . 57 GLY H H 7.912 0.02 1 562 . 57 GLY CA C 44.629 0.1 1 563 . 57 GLY HA3 H 3.995 0.02 2 564 . 57 GLY HA2 H 3.835 0.02 2 565 . 58 ILE N N 122.864 0.1 1 566 . 58 ILE H H 8.207 0.02 1 567 . 58 ILE CA C 56.400 0.1 1 568 . 58 ILE HA H 4.369 0.02 1 569 . 58 ILE CB C 38.928 0.1 1 570 . 58 ILE HB H 1.465 0.02 1 571 . 58 ILE CG1 C 24.88 0.1 1 572 . 58 ILE HG13 H 1.081 0.02 1 573 . 58 ILE HG12 H 1.081 0.02 1 574 . 58 ILE CG2 C 14.476 0.1 1 575 . 58 ILE HG2 H 0.706 0.02 1 576 . 58 ILE HD1 H 0.86 0.02 1 577 . 59 PRO CA C 61.036 0.1 1 578 . 59 PRO HA H 4.399 0.02 1 579 . 59 PRO CB C 30.266 0.1 1 580 . 59 PRO HB3 H 1.822 0.02 2 581 . 59 PRO HB2 H 2.319 0.02 2 582 . 59 PRO HG3 H 1.676 0.02 2 583 . 59 PRO HG2 H 2.026 0.02 2 584 . 59 PRO HD3 H 3.883 0.02 1 585 . 59 PRO HD2 H 3.883 0.02 1 586 . 60 VAL N N 119.957 0.1 1 587 . 60 VAL H H 8.003 0.02 1 588 . 60 VAL CA C 58.136 0.1 1 589 . 60 VAL HA H 4.943 0.02 1 590 . 60 VAL CB C 32.214 0.1 1 591 . 60 VAL HB H 1.837 0.02 1 592 . 60 VAL CG1 C 19.7 0.1 1 593 . 60 VAL HG1 H 0.68 0.02 1 594 . 60 VAL CG2 C 20.765 0.1 1 595 . 60 VAL HG2 H 0.734 0.02 1 596 . 61 TYR N N 129.059 0.1 1 597 . 61 TYR H H 9.253 0.02 1 598 . 61 TYR CA C 54.527 0.1 1 599 . 61 TYR HA H 4.75 0.02 1 600 . 61 TYR CB C 39.718 0.1 1 601 . 61 TYR HB3 H 2.746 0.02 1 602 . 61 TYR HB2 H 2.746 0.02 1 603 . 61 TYR HD1 H 7.034 0.02 1 604 . 61 TYR HD2 H 7.034 0.02 1 605 . 61 TYR HE1 H 6.621 0.02 1 606 . 61 TYR HE2 H 6.621 0.02 1 607 . 62 GLU N N 129.035 0.1 1 608 . 62 GLU H H 7.973 0.02 1 609 . 62 GLU CA C 52.537 0.1 1 610 . 62 GLU HA H 4.63 0.02 1 611 . 62 GLU CB C 27.983 0.1 1 612 . 62 GLU HB3 H 1.556 0.02 2 613 . 62 GLU HB2 H 1.749 0.02 2 614 . 62 GLU CG C 34.844 0.1 1 615 . 62 GLU HG3 H 1.901 0.02 2 616 . 62 GLU HG2 H 1.746 0.02 2 617 . 63 PHE N N 127.723 0.1 1 618 . 63 PHE H H 8.479 0.02 1 619 . 63 PHE CA C 54.031 0.1 1 620 . 63 PHE HA H 4.175 0.02 1 621 . 63 PHE CB C 38.073 0.1 1 622 . 63 PHE HB2 H 2.56 0.02 1 623 . 63 PHE HD1 H 6.747 0.02 1 624 . 63 PHE HD2 H 6.747 0.02 1 625 . 63 PHE HE1 H 7.275 0.02 1 626 . 63 PHE HE2 H 7.275 0.02 1 627 . 63 PHE HZ H 7.324 0.02 1 628 . 64 GLU N N 127.392 0.1 1 629 . 64 GLU H H 8.376 0.02 1 630 . 64 GLU CA C 54.707 0.1 1 631 . 64 GLU HA H 3.813 0.02 1 632 . 64 GLU CB C 26.138 0.1 1 633 . 64 GLU HB3 H 1.679 0.02 2 634 . 64 GLU HB2 H 1.837 0.02 2 635 . 64 GLU CG C 33.594 0.1 1 636 . 64 GLU HG3 H 1.968 0.02 2 637 . 64 GLU HG2 H 2.111 0.02 2 638 . 65 GLY N N 106.636 0.1 1 639 . 65 GLY H H 5.587 0.02 1 640 . 65 GLY CA C 42.755 0.1 1 641 . 65 GLY HA3 H 4.091 0.02 2 642 . 65 GLY HA2 H 3.227 0.02 2 643 . 66 THR N N 106.437 0.1 1 644 . 66 THR H H 8.379 0.02 1 645 . 66 THR CA C 58.765 0.1 1 646 . 66 THR HA H 4.499 0.02 1 647 . 66 THR CB C 70.737 0.1 1 648 . 66 THR HB H 4.855 0.02 1 649 . 66 THR HG2 H 1.225 0.02 1 650 . 67 SER N N 116.696 0.1 1 651 . 67 SER H H 9.666 0.02 1 652 . 67 SER CA C 58.040 0.1 1 653 . 67 SER HA H 4.475 0.02 1 654 . 67 SER CB C 60.645 0.1 1 655 . 67 SER HB3 H 3.675 0.02 1 656 . 67 SER HB2 H 3.675 0.02 1 657 . 68 VAL N N 125.186 0.1 1 658 . 68 VAL H H 7.775 0.02 1 659 . 68 VAL CA C 63.977 0.1 1 660 . 68 VAL HA H 3.828 0.02 1 661 . 68 VAL CB C 30.103 0.1 1 662 . 68 VAL HB H 1.95 0.02 1 663 . 68 VAL CG1 C 18.77 0.1 1 664 . 68 VAL HG1 H 0.863 0.02 1 665 . 68 VAL CG2 C 21.02 0.1 1 666 . 68 VAL HG2 H 1.002 0.02 1 667 . 69 GLU N N 123.452 0.1 1 668 . 69 GLU H H 7.637 0.02 1 669 . 69 GLU CA C 57.743 0.1 1 670 . 69 GLU HA H 3.991 0.02 1 671 . 69 GLU CB C 27.483 0.1 1 672 . 69 GLU HB3 H 2.231 0.02 2 673 . 69 GLU HB2 H 2.557 0.02 2 674 . 69 GLU CG C 35.782 0.1 1 675 . 69 GLU HG3 H 2.352 0.02 1 676 . 69 GLU HG2 H 2.352 0.02 1 677 . 70 LEU N N 121.104 0.1 1 678 . 70 LEU H H 8.974 0.02 1 679 . 70 LEU CA C 55.753 0.1 1 680 . 70 LEU HA H 3.796 0.02 1 681 . 70 LEU CB C 38.447 0.1 1 682 . 70 LEU HB3 H 1.372 0.02 2 683 . 70 LEU HB2 H 2.283 0.02 2 684 . 70 LEU CG C 24.84 0.1 1 685 . 70 LEU HG H 1.290 0.02 1 686 . 70 LEU CD1 C 20.22 0.1 1 687 . 70 LEU HD1 H 0.305 0.02 1 688 . 70 LEU CD2 C 22.87 0.1 1 689 . 70 LEU HD2 H 0.541 0.02 1 690 . 71 GLY N N 103.566 0.1 1 691 . 71 GLY H H 7.732 0.02 1 692 . 71 GLY CA C 46.302 0.1 1 693 . 71 GLY HA3 H 4.12 0.02 2 694 . 71 GLY HA2 H 3.519 0.02 2 695 . 72 THR N N 117.946 0.1 1 696 . 72 THR H H 8.134 0.02 1 697 . 72 THR CA C 64.931 0.1 1 698 . 72 THR HA H 3.985 0.02 1 699 . 72 THR CB C 66.372 0.1 1 700 . 72 THR HB H 4.235 0.02 1 701 . 72 THR HG2 H 1.176 0.02 1 702 . 73 LEU N N 124.917 0.1 1 703 . 73 LEU H H 8.311 0.02 1 704 . 73 LEU CA C 56.348 0.1 1 705 . 73 LEU HA H 4.034 0.02 1 706 . 73 LEU CB C 40.114 0.1 1 707 . 73 LEU HB3 H 1.449 0.02 2 708 . 73 LEU HB2 H 1.915 0.02 2 709 . 73 LEU CG C 25.00 0.1 1 710 . 73 LEU HG H 1.915 0.02 1 711 . 73 LEU CD1 C 24.144 0.1 1 712 . 73 LEU HD1 H 0.87 0.02 1 713 . 73 LEU CD2 C 22.064 0.1 1 714 . 73 LEU HD2 H 0.87 0.02 1 715 . 74 LEU N N 116.334 0.1 1 716 . 74 LEU H H 7.186 0.02 1 717 . 74 LEU CA C 52.626 0.1 1 718 . 74 LEU HA H 4.208 0.02 1 719 . 74 LEU CB C 40.754 0.1 1 720 . 74 LEU HB3 H 1.716 0.02 1 721 . 74 LEU HB2 H 1.716 0.02 1 722 . 74 LEU CG C 24.843 0.1 1 723 . 74 LEU HG H 1.592 0.02 1 724 . 74 LEU CD1 C 25.00 0.1 1 725 . 74 LEU HD1 H 0.708 0.02 1 726 . 74 LEU CD2 C 20.47 0.1 1 727 . 74 LEU HD2 H 0.569 0.02 1 728 . 75 GLY N N 109.044 0.1 1 729 . 75 GLY H H 7.987 0.02 1 730 . 75 GLY CA C 44.116 0.1 1 731 . 75 GLY HA3 H 3.991 0.02 2 732 . 75 GLY HA2 H 3.826 0.02 2 733 . 76 ARG N N 117.644 0.1 1 734 . 76 ARG H H 8.182 0.02 1 735 . 76 ARG CA C 48.804 0.1 1 736 . 76 ARG HA H 4.609 0.02 1 737 . 76 ARG CB C 28.050 0.1 1 738 . 76 ARG HB3 H 1.45 0.02 1 739 . 76 ARG HB2 H 1.45 0.02 1 740 . 76 ARG CG C 28.125 0.1 1 741 . 76 ARG HG3 H 0.956 0.02 1 742 . 76 ARG HG2 H 0.956 0.02 1 743 . 76 ARG CD C 49.062 0.1 1 744 . 76 ARG HD3 H 3.090 0.02 1 745 . 76 ARG HD2 H 3.090 0.02 1 746 . 77 PRO CA C 60.494 0.1 1 747 . 77 PRO HA H 4.595 0.02 1 748 . 77 PRO CB C 28.059 0.1 1 749 . 77 PRO HB3 H 1.953 0.02 2 750 . 77 PRO HB2 H 2.194 0.02 2 751 . 77 PRO HG3 H 2.104 0.02 2 752 . 77 PRO HG2 H 1.846 0.02 2 753 . 77 PRO CD C 48.125 0.1 1 754 . 77 PRO HD3 H 3.47 0.02 2 755 . 77 PRO HD2 H 3.72 0.02 2 756 . 78 HIS N N 115.027 0.1 1 757 . 78 HIS H H 6.898 0.02 1 758 . 78 HIS CA C 51.339 0.1 1 759 . 78 HIS HA H 4.891 0.02 1 760 . 78 HIS CB C 29.379 0.1 1 761 . 78 HIS HB3 H 3.236 0.02 1 762 . 78 HIS HB2 H 3.236 0.02 1 763 . 78 HIS HD2 H 6.987 0.02 1 764 . 79 THR N N 109.622 0.1 1 765 . 79 THR H H 8.138 0.02 1 766 . 79 THR CA C 60.242 0.1 1 767 . 79 THR HA H 4.047 0.02 1 768 . 79 THR CB C 67.786 0.1 1 769 . 79 THR HB H 3.97 0.02 1 770 . 79 THR CG2 C 21.13 0.1 1 771 . 79 THR HG2 H 1.203 0.02 1 772 . 80 VAL N N 122.265 0.1 1 773 . 80 VAL H H 7.928 0.02 1 774 . 80 VAL CA C 60.293 0.1 1 775 . 80 VAL HA H 4.377 0.02 1 776 . 80 VAL CB C 33.325 0.1 1 777 . 80 VAL HB H 1.636 0.02 1 778 . 80 VAL CG1 C 19.76 0.1 1 779 . 80 VAL HG1 H 0.746 0.02 1 780 . 80 VAL CG2 C 20.365 0.1 1 781 . 80 VAL HG2 H 0.932 0.02 1 782 . 81 SER N N 120.571 0.1 1 783 . 81 SER H H 9.323 0.02 1 784 . 81 SER CA C 58.603 0.1 1 785 . 81 SER HA H 4.337 0.02 1 786 . 81 SER CB C 62.408 0.1 1 787 . 81 SER HB3 H 3.919 0.02 1 788 . 81 SER HB2 H 3.919 0.02 1 789 . 82 ALA N N 118.709 0.1 1 790 . 82 ALA H H 7.271 0.02 1 791 . 82 ALA CA C 48.688 0.1 1 792 . 82 ALA HA H 5.212 0.02 1 793 . 82 ALA CB C 20.475 0.1 1 794 . 82 ALA HB H 1.13 0.02 1 795 . 83 LEU N N 116.744 0.1 1 796 . 83 LEU H H 9.13 0.02 1 797 . 83 LEU CA C 52.919 0.1 1 798 . 83 LEU HA H 4.73 0.02 1 799 . 83 LEU CB C 42.523 0.1 1 800 . 83 LEU HB3 H 1.548 0.02 1 801 . 83 LEU HB2 H 1.548 0.02 1 802 . 83 LEU CG C 23.91 0.1 1 803 . 83 LEU HG H 1.627 0.02 1 804 . 83 LEU CD1 C 25.14 0.1 1 805 . 83 LEU HD1 H 0.629 0.02 1 806 . 83 LEU CD2 C 27.41 0.1 1 807 . 83 LEU HD2 H 0.71 0.02 1 808 . 84 ALA N N 120.497 0.1 1 809 . 84 ALA H H 8.991 0.02 1 810 . 84 ALA CA C 47.644 0.1 1 811 . 84 ALA HA H 5.097 0.02 1 812 . 84 ALA CB C 19.173 0.1 1 813 . 84 ALA HB H 0.939 0.02 1 814 . 85 VAL N N 122.249 0.1 1 815 . 85 VAL H H 9.037 0.02 1 816 . 85 VAL CA C 60.170 0.1 1 817 . 85 VAL HA H 3.943 0.02 1 818 . 85 VAL CB C 29.185 0.1 1 819 . 85 VAL HB H 2.041 0.02 1 820 . 85 VAL CG1 C 18.446 0.1 1 821 . 85 VAL HG1 H 0.492 0.02 1 822 . 85 VAL CG2 C 18.103 0.1 1 823 . 85 VAL HG2 H 0.59 0.02 1 824 . 86 VAL N N 131.503 0.1 1 825 . 86 VAL H H 8.286 0.02 1 826 . 86 VAL CA C 63.322 0.1 1 827 . 86 VAL HA H 3.797 0.02 1 828 . 86 VAL CB C 30.484 0.1 1 829 . 86 VAL HB H 1.626 0.02 1 830 . 86 VAL CG1 C 18.70 0.1 1 831 . 86 VAL HG1 H 0.957 0.02 1 832 . 86 VAL CG2 C 20.08 0.1 1 833 . 86 VAL HG2 H 0.549 0.02 1 834 . 87 ASP N N 117.095 0.1 1 835 . 87 ASP H H 7.889 0.02 1 836 . 87 ASP CA C 48.428 0.1 1 837 . 87 ASP HA H 5.052 0.02 1 838 . 87 ASP CB C 42.593 0.1 1 839 . 87 ASP HB3 H 2.632 0.02 1 840 . 87 ASP HB2 H 2.632 0.02 1 841 . 88 PRO CA C 60.996 0.1 1 842 . 88 PRO HA H 3.95 0.02 1 843 . 88 PRO CB C 31.219 0.1 1 844 . 88 PRO HB3 H 1.66 0.02 2 845 . 88 PRO HB2 H 2.063 0.02 2 846 . 88 PRO HG3 H 2.075 0.02 1 847 . 88 PRO HG2 H 2.075 0.02 1 848 . 88 PRO CD C 49.062 0.1 1 849 . 88 PRO HD3 H 3.159 0.02 1 850 . 88 PRO HD2 H 3.159 0.02 1 851 . 89 GLY N N 113.251 0.1 1 852 . 89 GLY H H 9.143 0.02 1 853 . 89 GLY CA C 44.499 0.1 1 854 . 89 GLY HA3 H 3.618 0.02 1 855 . 89 GLY HA2 H 3.618 0.02 1 856 . 90 GLU N N 124.940 0.1 1 857 . 90 GLU H H 8.576 0.02 1 858 . 90 GLU CA C 53.488 0.1 1 859 . 90 GLU HA H 4.357 0.02 1 860 . 90 GLU CB C 28.100 0.1 1 861 . 90 GLU HB3 H 1.579 0.02 2 862 . 90 GLU HB2 H 2.236 0.02 2 863 . 90 GLU CG C 34.375 0.1 1 864 . 90 GLU HG3 H 2.228 0.02 1 865 . 90 GLU HG2 H 2.228 0.02 1 866 . 91 SER N N 114.565 0.1 1 867 . 91 SER H H 7.788 0.02 1 868 . 91 SER CA C 56.619 0.1 1 869 . 91 SER HA H 5.689 0.02 1 870 . 91 SER CB C 64.893 0.1 1 871 . 91 SER HB3 H 4.426 0.02 2 872 . 91 SER HB2 H 3.615 0.02 2 873 . 92 ARG N N 123.259 0.1 1 874 . 92 ARG H H 9.45 0.02 1 875 . 92 ARG CA C 53.121 0.1 1 876 . 92 ARG HA H 4.611 0.02 1 877 . 92 ARG CB C 27.457 0.1 1 878 . 92 ARG HB3 H 1.263 0.02 2 879 . 92 ARG HB2 H 2.14 0.02 2 880 . 92 ARG CG C 25.625 0.1 1 881 . 92 ARG HG3 H 1.612 0.02 1 882 . 92 ARG HG2 H 1.612 0.02 1 883 . 92 ARG CD C 41.719 0.1 1 884 . 92 ARG HD3 H 3.165 0.02 1 885 . 92 ARG HD2 H 3.165 0.02 1 886 . 93 ILE N N 118.059 0.1 1 887 . 93 ILE H H 7.565 0.02 1 888 . 93 ILE CA C 60.337 0.1 1 889 . 93 ILE HA H 3.601 0.02 1 890 . 93 ILE CB C 37.070 0.1 1 891 . 93 ILE HB H 1.547 0.02 1 892 . 93 ILE CG1 C 27.673 0.1 1 893 . 93 ILE HG13 H 1.238 0.02 2 894 . 93 ILE HG12 H 0.885 0.02 2 895 . 93 ILE CG2 C 17.389 0.1 1 896 . 93 ILE HG2 H 0.61 0.02 1 897 . 93 ILE CD1 C 12.861 0.1 1 898 . 93 ILE HD1 H 0.414 0.02 1 899 . 94 LEU N N 116.382 0.1 1 900 . 94 LEU H H 8.316 0.02 1 901 . 94 LEU CA C 54.324 0.1 1 902 . 94 LEU HA H 3.998 0.02 1 903 . 94 LEU CB C 36.667 0.1 1 904 . 94 LEU HB3 H 1.511 0.02 2 905 . 94 LEU HB2 H 1.63 0.02 2 906 . 94 LEU CG C 24.84 0.1 1 907 . 94 LEU HG H 1.474 0.02 1 908 . 94 LEU CD1 C 24.00 0.1 1 909 . 94 LEU HD1 H 0.84 0.02 1 910 . 94 LEU CD2 C 21.78 0.1 1 911 . 94 LEU HD2 H 0.595 0.02 1 912 . 95 ALA N N 122.723 0.1 1 913 . 95 ALA H H 8.002 0.02 1 914 . 95 ALA CA C 51.793 0.1 1 915 . 95 ALA HA H 4.186 0.02 1 916 . 95 ALA CB C 16.334 0.1 1 917 . 95 ALA HB H 1.408 0.02 1 918 . 96 LEU N N 117.163 0.1 1 919 . 96 LEU H H 7.388 0.02 1 920 . 96 LEU CA C 54.111 0.1 1 921 . 96 LEU HA H 4.037 0.02 1 922 . 96 LEU CB C 39.159 0.1 1 923 . 96 LEU HB3 H 1.07 0.02 2 924 . 96 LEU HB2 H 1.454 0.02 2 925 . 96 LEU CG C 25.00 0.1 1 926 . 96 LEU HG H 1.507 0.02 1 927 . 96 LEU CD1 C 23.84 0.1 1 928 . 96 LEU HD1 H 0.492 0.02 1 929 . 96 LEU CD2 C 20.47 0.1 1 930 . 96 LEU HD2 H 0.595 0.02 1 931 . 97 GLY N N 104.737 0.1 1 932 . 97 GLY H H 7.813 0.02 1 933 . 97 GLY CA C 43.453 0.1 1 934 . 97 GLY HA3 H 4.07 0.02 2 935 . 97 GLY HA2 H 3.765 0.02 2 936 . 98 GLY N N 107.263 0.1 1 937 . 98 GLY H H 7.739 0.02 1 938 . 98 GLY CA C 43.387 0.1 1 939 . 98 GLY HA3 H 4.005 0.02 1 940 . 98 GLY HA2 H 4.005 0.02 1 941 . 99 LYS N N 120.727 0.1 1 942 . 99 LYS H H 8.089 0.02 1 943 . 99 LYS CA C 54.077 0.1 1 944 . 99 LYS HA H 4.398 0.02 1 945 . 99 LYS CB C 31.320 0.1 1 946 . 99 LYS HB3 H 1.695 0.02 2 947 . 99 LYS HB2 H 1.861 0.02 2 948 . 99 LYS CG C 22.50 0.1 1 949 . 99 LYS HG3 H 1.409 0.02 1 950 . 99 LYS HG2 H 1.409 0.02 1 951 . 99 LYS CD C 26.562 0.1 1 952 . 99 LYS HD3 H 1.646 0.02 2 953 . 99 LYS HD2 H 1.532 0.02 2 954 . 99 LYS CE C 40.383 0.1 1 955 . 99 LYS HE3 H 2.982 0.02 1 956 . 99 LYS HE2 H 2.982 0.02 1 957 . 100 GLU N N 127.143 0.1 1 958 . 100 GLU H H 7.979 0.02 1 959 . 100 GLU HA H 4.088 0.02 1 960 . 100 GLU CB C 29.051 0.1 1 961 . 100 GLU HB3 H 1.844 0.02 2 962 . 100 GLU HB2 H 2.02 0.02 2 963 . 100 GLU CG C 34.532 0.1 1 964 . 100 GLU HG3 H 2.159 0.02 1 965 . 100 GLU HG2 H 2.159 0.02 1 966 . 100 GLU CA C 56.126 0.1 1 stop_ save_