data_15577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C Repressor ; _BMRB_accession_number 15577 _BMRB_flat_file_name bmr15577.str _Entry_type original _Submission_date 2007-12-03 _Accession_date 2007-12-03 _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 Massad Tariq . . 2 Papadopoulos Evangelos . . 3 Damberg Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 564 "13C chemical shifts" 422 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-13 update BMRB 'added PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-10-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment of 1H, 13C, and 15N chemical shift resonances of P2 C-repressor protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636908 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Massad Tariq . . 2 Papadopoulos Evangelos . . 3 Henriksson-Peltola Petri . . 4 Haggard-Ljungquist Elisabeth . . 5 Damberg Peter . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Asssignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 215 _Page_last 217 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Crepressor _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Crepressor $Crepressor 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_Crepressor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Crepressor _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MSNTISEKIVLMRKSEYLSR QQLADLTGVPYGTLSYYESG RSTPPTDVMMNILQTPQFTK YTLWFMTNQIAPESGQIAPA LAHFGQNETTSPHSGQKTG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASN 4 THR 5 ILE 6 SER 7 GLU 8 LYS 9 ILE 10 VAL 11 LEU 12 MET 13 ARG 14 LYS 15 SER 16 GLU 17 TYR 18 LEU 19 SER 20 ARG 21 GLN 22 GLN 23 LEU 24 ALA 25 ASP 26 LEU 27 THR 28 GLY 29 VAL 30 PRO 31 TYR 32 GLY 33 THR 34 LEU 35 SER 36 TYR 37 TYR 38 GLU 39 SER 40 GLY 41 ARG 42 SER 43 THR 44 PRO 45 PRO 46 THR 47 ASP 48 VAL 49 MET 50 MET 51 ASN 52 ILE 53 LEU 54 GLN 55 THR 56 PRO 57 GLN 58 PHE 59 THR 60 LYS 61 TYR 62 THR 63 LEU 64 TRP 65 PHE 66 MET 67 THR 68 ASN 69 GLN 70 ILE 71 ALA 72 PRO 73 GLU 74 SER 75 GLY 76 GLN 77 ILE 78 ALA 79 PRO 80 ALA 81 LEU 82 ALA 83 HIS 84 PHE 85 GLY 86 GLN 87 ASN 88 GLU 89 THR 90 THR 91 SER 92 PRO 93 HIS 94 SER 95 GLY 96 GLN 97 LYS 98 THR 99 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 2L49 "The Solution Structure Of The P2 C,The Immunity Repressor Of The P2 Bacteriophage" 100.00 99 100.00 100.00 6.48e-66 PDB 2XCJ "Crystal Structure Of P2 C, The Immunity Repressor Of Temperate E. Coli Phage P2" 100.00 99 100.00 100.00 6.48e-66 EMBL CAJ43636 "C protein [Enterobacteria phage PK]" 100.00 99 98.99 100.00 1.07e-65 EMBL CAJ43638 "C protein [Enterobacteria phage PhiD266]" 100.00 99 100.00 100.00 6.48e-66 EMBL CAJ43640 "C protein [Enterobacteria phage HK240]" 100.00 99 100.00 100.00 6.48e-66 EMBL CAJ43642 "C protein [Enterobacteria phage HK241]" 100.00 99 100.00 100.00 6.48e-66 EMBL CAJ43644 "C protein [Enterobacteria phage 299]" 100.00 99 100.00 100.00 6.48e-66 GB AAD03298 "gpC [Enterobacteria phage P2]" 100.00 99 100.00 100.00 6.48e-66 GB AAO64734 "C [Enterobacteria phage P2]" 100.00 99 100.00 100.00 6.48e-66 GB ABJ01492 "immunity repressor [Escherichia coli APEC O1]" 100.00 99 98.99 100.00 1.07e-65 GB AHM44333 "repressor [Escherichia coli]" 100.00 99 100.00 100.00 6.48e-66 GB AHM48945 "repressor [Escherichia coli]" 100.00 99 100.00 100.00 6.48e-66 REF NP_046787 "gpC [Enterobacteria phage P2]" 100.00 99 100.00 100.00 6.48e-66 REF WP_001306384 "MULTISPECIES: repressor [Enterobacteriaceae]" 100.00 99 100.00 100.00 6.48e-66 REF WP_001350698 "repressor [Escherichia coli]" 100.00 99 98.99 100.00 1.07e-65 SP P04132 "RecName: Full=Repressor protein C [Enterobacteria phage P2]" 100.00 99 98.99 98.99 7.07e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Crepressor 'Enterobacteria phage P2' 10679 Viruses . 'P2-like viruses' 'Enterobacteria phage P2' 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 $Crepressor 'recombinant technology' . Escherichia coli . pEE679 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 $Crepressor 0.6 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 5 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.005 . M pH 6 . pH pressure 0.7 . atm temperature 310 . 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 water C 13 protons ppm 4.63 internal indirect . . . 0.25144953 water H 1 protons ppm 4.63 internal direct . . . 1 water N 15 protons ppm 4.63 internal indirect . . . 0.10132912 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' 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 Crepressor _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 1 MET HA H 4.568 0 1 2 1 1 MET HB2 H 2.042 0.011 2 3 1 1 MET CA C 54.182 0.057 1 4 1 1 MET CB C 33.338 0.038 1 5 2 2 SER H H 8.465 0.013 1 6 2 2 SER HA H 4.604 0.006 1 7 2 2 SER HB2 H 3.858 0.006 2 8 2 2 SER HB3 H 3.957 0 2 9 2 2 SER C C 173.804 0 1 10 2 2 SER CA C 58.187 0.142 1 11 2 2 SER CB C 63.939 0.056 1 12 2 2 SER N N 116.689 0.063 1 13 3 3 ASN H H 8.734 0.016 1 14 3 3 ASN HA H 5.033 0.01 1 15 3 3 ASN HB2 H 2.457 0.032 2 16 3 3 ASN HB3 H 2.931 0.006 2 17 3 3 ASN HD21 H 7.667 0.014 2 18 3 3 ASN HD22 H 7.025 0.017 2 19 3 3 ASN C C 175.046 0.078 1 20 3 3 ASN CA C 53.803 0.104 1 21 3 3 ASN CB C 41.3 0.142 1 22 3 3 ASN CG C 176.305 0.002 1 23 3 3 ASN N N 120.405 0.062 1 24 3 3 ASN ND2 N 110.379 0.038 1 25 4 4 THR H H 8.459 0.015 1 26 4 4 THR HA H 4.311 0.032 1 27 4 4 THR HB H 4.285 0.01 1 28 4 4 THR HG2 H 1.269 0.026 1 29 4 4 THR C C 174.508 0.11 1 30 4 4 THR CA C 61.616 0.069 1 31 4 4 THR CB C 70.447 0.176 1 32 4 4 THR CG2 C 21.629 0.098 1 33 4 4 THR N N 113.57 0.085 1 34 5 5 ILE H H 8.638 0.018 1 35 5 5 ILE HA H 3.322 0.008 1 36 5 5 ILE HB H 1.999 0.008 1 37 5 5 ILE HD1 H 0.977 0.006 1 38 5 5 ILE HG12 H 0.89 0.009 2 39 5 5 ILE HG13 H 1.791 0.008 2 40 5 5 ILE HG2 H 1.016 0.009 1 41 5 5 ILE C C 177.147 0.014 1 42 5 5 ILE CA C 66.627 0.068 1 43 5 5 ILE CB C 37.769 0.095 1 44 5 5 ILE CD1 C 15.187 0.049 1 45 5 5 ILE CG1 C 30.783 0.077 1 46 5 5 ILE CG2 C 17.215 0.052 1 47 5 5 ILE N N 121.312 0.104 1 48 6 6 SER H H 8.212 0.012 1 49 6 6 SER HA H 4.088 0.011 1 50 6 6 SER HB2 H 3.971 0.012 2 51 6 6 SER HB3 H 3.941 0.003 2 52 6 6 SER C C 175.873 0 1 53 6 6 SER CA C 61.898 0.172 1 54 6 6 SER CB C 62.2 0.026 1 55 6 6 SER N N 113.847 0.062 1 56 7 7 GLU H H 7.334 0.012 1 57 7 7 GLU HA H 4.009 0.017 1 58 7 7 GLU HB2 H 1.977 0.011 2 59 7 7 GLU HB3 H 2.236 0.036 2 60 7 7 GLU HG2 H 2.314 0.014 2 61 7 7 GLU HG3 H 2.411 0.015 2 62 7 7 GLU C C 179.587 0.044 1 63 7 7 GLU CA C 58.779 0.07 1 64 7 7 GLU CB C 30.295 0.036 1 65 7 7 GLU CG C 34.476 0.066 1 66 7 7 GLU N N 120.313 0.105 1 67 8 8 LYS H H 8.516 0.02 1 68 8 8 LYS HA H 4.098 0.01 1 69 8 8 LYS HB2 H 1.901 0.009 2 70 8 8 LYS HB3 H 1.611 0.016 2 71 8 8 LYS HD2 H 0.103 0.005 2 72 8 8 LYS HD3 H 0.676 0.009 2 73 8 8 LYS HE2 H 1.57 0.005 2 74 8 8 LYS HE3 H 2.18 0.006 2 75 8 8 LYS HG2 H 1.61 0.002 2 76 8 8 LYS HG3 H 1.61 0.002 2 77 8 8 LYS C C 178.937 0.1 1 78 8 8 LYS CA C 61.407 0.068 1 79 8 8 LYS CB C 34.268 0.09 1 80 8 8 LYS CD C 29.348 0.082 1 81 8 8 LYS CE C 41.474 0.086 1 82 8 8 LYS CG C 26.632 0.055 1 83 8 8 LYS N N 117.956 0.153 1 84 9 9 ILE H H 8.372 0.014 1 85 9 9 ILE HA H 3.658 0.006 1 86 9 9 ILE HB H 2.006 0.011 1 87 9 9 ILE HD1 H 0.789 0.005 1 88 9 9 ILE HG12 H 0.659 0.009 2 89 9 9 ILE HG13 H 2.395 0.003 2 90 9 9 ILE HG2 H 0.945 0.005 1 91 9 9 ILE C C 176.982 0.067 1 92 9 9 ILE CA C 67.192 0.072 1 93 9 9 ILE CB C 38.212 0.129 1 94 9 9 ILE CD1 C 13.859 0.072 1 95 9 9 ILE CG1 C 30.278 0.051 1 96 9 9 ILE CG2 C 17.086 0.103 1 97 9 9 ILE N N 118.937 0.162 1 98 10 10 VAL H H 7.504 0.011 1 99 10 10 VAL HA H 3.491 0.005 1 100 10 10 VAL HB H 2.176 0.01 1 101 10 10 VAL HG1 H 1.173 0.006 2 102 10 10 VAL HG2 H 0.938 0.006 2 103 10 10 VAL C C 177.952 0.022 1 104 10 10 VAL CA C 67.313 0.061 1 105 10 10 VAL CB C 31.749 0.06 1 106 10 10 VAL CG1 C 22.961 0.03 2 107 10 10 VAL CG2 C 21.711 0.04 2 108 10 10 VAL N N 118.773 0.104 1 109 11 11 LEU H H 8.629 0.047 1 110 11 11 LEU HA H 3.9 0.005 1 111 11 11 LEU HB2 H 2.12 0.008 2 112 11 11 LEU HB3 H 0.988 0.014 2 113 11 11 LEU HD1 H 0.918 0.008 2 114 11 11 LEU HD2 H 0.738 0.01 2 115 11 11 LEU HG H 1.946 0.008 1 116 11 11 LEU C C 180.762 0.045 1 117 11 11 LEU CA C 58.349 0.06 1 118 11 11 LEU CB C 43.121 0.066 1 119 11 11 LEU CD1 C 25.653 0.051 2 120 11 11 LEU CD2 C 23.3 0.047 2 121 11 11 LEU CG C 26.76 0.103 1 122 11 11 LEU N N 117.966 0.123 1 123 12 12 MET H H 8.361 0.01 1 124 12 12 MET HA H 3.447 0.009 1 125 12 12 MET HB2 H 1.948 0.012 2 126 12 12 MET HB3 H 2.286 0.008 2 127 12 12 MET HE H 1.628 0.004 2 128 12 12 MET HG2 H 1.925 0.009 2 129 12 12 MET HG3 H 2.913 0.008 2 130 12 12 MET C C 176.51 0.04 1 131 12 12 MET CA C 60.555 0.065 1 132 12 12 MET CB C 33.65 0.115 1 133 12 12 MET CE C 15.614 0.15 1 134 12 12 MET CG C 31.497 0.039 1 135 12 12 MET N N 119.421 0.092 1 136 13 13 ARG H H 8.365 0.014 1 137 13 13 ARG HA H 4.162 0.01 1 138 13 13 ARG HB2 H 2.011 0.008 2 139 13 13 ARG HB3 H 1.822 0.009 2 140 13 13 ARG HD2 H 2.783 0.013 2 141 13 13 ARG HD3 H 2.877 0.009 2 142 13 13 ARG HG2 H 1.594 0.008 2 143 13 13 ARG HG3 H 1.462 0.003 2 144 13 13 ARG HE H 11.048 0.018 1 145 13 13 ARG C C 178.842 0.032 1 146 13 13 ARG CA C 60.917 0.068 1 147 13 13 ARG CB C 29.075 0.049 1 148 13 13 ARG CD C 42.852 0.164 1 149 13 13 ARG CG C 27.405 0.179 1 150 13 13 ARG N N 116.705 0.079 1 151 13 13 ARG NE N 85.242 0.3 1 152 14 14 LYS H H 9.066 0.013 1 153 14 14 LYS HA H 4.127 0.007 1 154 14 14 LYS HB2 H 1.74 0.017 2 155 14 14 LYS HB3 H 1.677 0.019 2 156 14 14 LYS HD2 H 1.635 0.011 2 157 14 14 LYS HD3 H 1.601 0.007 2 158 14 14 LYS HE2 H 2.954 0.019 2 159 14 14 LYS HE3 H 2.929 0.016 2 160 14 14 LYS HG2 H 1.424 0.013 2 161 14 14 LYS HG3 H 1.755 0.008 2 162 14 14 LYS C C 181.292 0.003 1 163 14 14 LYS CA C 60.066 0.06 1 164 14 14 LYS CB C 32.346 0.079 1 165 14 14 LYS CD C 29.445 0.044 1 166 14 14 LYS CE C 41.753 0.059 1 167 14 14 LYS CG C 26.66 0.062 1 168 14 14 LYS N N 119.058 0.218 1 169 15 15 SER H H 7.721 0.015 1 170 15 15 SER HA H 4.153 0.017 1 171 15 15 SER HB2 H 3.958 0.009 2 172 15 15 SER HB3 H 4.091 0.008 2 173 15 15 SER C C 173.152 0.008 1 174 15 15 SER CA C 61.885 0.091 1 175 15 15 SER CB C 62.914 0.069 1 176 15 15 SER N N 116.336 0.116 1 177 16 16 GLU H H 6.965 0.013 1 178 16 16 GLU HA H 4.207 0.017 1 179 16 16 GLU HB2 H 1.791 0.008 2 180 16 16 GLU HB3 H 2.524 0.016 2 181 16 16 GLU HG2 H 2.543 0.006 2 182 16 16 GLU HG3 H 2.084 0.012 2 183 16 16 GLU C C 174.477 0.034 1 184 16 16 GLU CA C 54.862 0.057 1 185 16 16 GLU CB C 29.845 0.113 1 186 16 16 GLU CG C 36.342 0.067 1 187 16 16 GLU N N 116.672 0.115 1 188 17 17 TYR H H 7.46 0.011 1 189 17 17 TYR HA H 4.048 0.013 1 190 17 17 TYR HB2 H 3.254 0.017 2 191 17 17 TYR HB3 H 3.295 0.011 2 192 17 17 TYR HD1 H 7.103 0.002 3 193 17 17 TYR HD2 H 7.103 0.002 3 194 17 17 TYR HE1 H 6.886 0.001 3 195 17 17 TYR HE2 H 6.886 0.001 3 196 17 17 TYR C C 174.738 0.034 1 197 17 17 TYR CA C 59.211 0.099 1 198 17 17 TYR CB C 34.573 0.045 1 199 17 17 TYR CD1 C 133.274 0.022 3 200 17 17 TYR CE1 C 118.306 0.021 3 201 17 17 TYR N N 114.792 0.099 1 202 18 18 LEU H H 7.765 0.016 1 203 18 18 LEU HA H 5.176 0.011 1 204 18 18 LEU HB2 H 1.511 0.008 2 205 18 18 LEU HB3 H 1.764 0.01 2 206 18 18 LEU HD1 H 0.96 0.007 2 207 18 18 LEU HD2 H 0.917 0.008 2 208 18 18 LEU HG H 1.831 0.011 1 209 18 18 LEU C C 177.934 0.007 1 210 18 18 LEU CA C 53.106 0.062 1 211 18 18 LEU CB C 45.239 0.06 1 212 18 18 LEU CD1 C 27.489 0.052 2 213 18 18 LEU CD2 C 23.438 0.032 2 214 18 18 LEU CG C 26.16 0.095 1 215 18 18 LEU N N 116.895 0.1 1 216 19 19 SER H H 9.416 0.029 1 217 19 19 SER HA H 4.604 0.018 1 218 19 19 SER HB2 H 4.08 0.007 2 219 19 19 SER HB3 H 4.109 0 2 220 19 19 SER C C 175.249 0.042 1 221 19 19 SER CA C 57.006 0.102 1 222 19 19 SER CB C 65.616 0.039 1 223 19 19 SER N N 120.594 0.084 1 224 20 20 ARG H H 9.716 0.013 1 225 20 20 ARG HA H 3.746 0.007 1 226 20 20 ARG HB2 H 1.76 0.047 2 227 20 20 ARG HB3 H 2.07 0.014 2 228 20 20 ARG HD2 H 2.556 0.006 2 229 20 20 ARG HD3 H 2.634 0.006 2 230 20 20 ARG HE H 7.391 0.01 1 231 20 20 ARG HG2 H 1.364 0.009 2 232 20 20 ARG HG3 H 1.529 0.009 2 233 20 20 ARG C C 178.074 0.037 1 234 20 20 ARG CA C 61.291 0.092 1 235 20 20 ARG CB C 30.309 0.073 1 236 20 20 ARG CD C 43.236 0.068 1 237 20 20 ARG CG C 27.899 0.059 1 238 20 20 ARG N N 123.757 0.06 1 239 20 20 ARG NE N 84.196 0.031 1 240 21 21 GLN H H 8.886 0.023 1 241 21 21 GLN HA H 4.084 0.012 1 242 21 21 GLN HB2 H 1.973 0.007 2 243 21 21 GLN HB3 H 2.209 0.009 2 244 21 21 GLN HE21 H 7.62 0.012 2 245 21 21 GLN HE22 H 6.706 0.014 2 246 21 21 GLN HG2 H 2.277 0.009 2 247 21 21 GLN HG3 H 2.344 0.009 2 248 21 21 GLN C C 177.652 0.004 1 249 21 21 GLN CA C 59.102 0.07 1 250 21 21 GLN CB C 28.493 0.065 1 251 21 21 GLN CD C 179.545 0.002 1 252 21 21 GLN CG C 33.577 0.138 1 253 21 21 GLN N N 118.378 0.086 1 254 21 21 GLN NE2 N 114.282 0.12 1 255 22 22 GLN H H 8.046 0.022 1 256 22 22 GLN HA H 4.248 0.006 1 257 22 22 GLN HB2 H 2.065 0.009 2 258 22 22 GLN HB3 H 2.477 0.021 2 259 22 22 GLN HE21 H 6.922 0.09 2 260 22 22 GLN HE22 H 7.583 0.072 2 261 22 22 GLN HG2 H 2.398 0.016 2 262 22 22 GLN HG3 H 2.31 0.011 2 263 22 22 GLN C C 179.56 0.03 1 264 22 22 GLN CA C 59.063 0.155 1 265 22 22 GLN CB C 29.685 0.106 1 266 22 22 GLN CD C 180.372 0.009 1 267 22 22 GLN CG C 35.851 0.168 1 268 22 22 GLN N N 118.035 0.183 1 269 22 22 GLN NE2 N 111.432 0.053 1 270 23 23 LEU H H 8.412 0.012 1 271 23 23 LEU HA H 4.229 0.007 1 272 23 23 LEU HB2 H 2.161 0.008 2 273 23 23 LEU HB3 H 1.289 0.015 2 274 23 23 LEU HD1 H 0.874 0.007 2 275 23 23 LEU HD2 H 0.803 0.006 2 276 23 23 LEU HG H 1.567 0.011 1 277 23 23 LEU C C 179.027 0.047 1 278 23 23 LEU CA C 58.127 0.077 1 279 23 23 LEU CB C 41.363 0.063 1 280 23 23 LEU CD1 C 26.603 0.068 2 281 23 23 LEU CD2 C 25.847 0.114 2 282 23 23 LEU N N 120.239 0.111 1 283 24 24 ALA H H 8.522 0.028 1 284 24 24 ALA HA H 4.253 0.017 1 285 24 24 ALA HB H 1.716 0.007 2 286 24 24 ALA C C 179.76 0.003 1 287 24 24 ALA CA C 55.9 0.08 1 288 24 24 ALA CB C 17.87 0.042 1 289 24 24 ALA N N 127.024 0.065 1 290 25 25 ASP H H 8.442 0.011 1 291 25 25 ASP HA H 4.397 0.009 1 292 25 25 ASP HB2 H 2.77 0.014 2 293 25 25 ASP HB3 H 2.827 0.011 2 294 25 25 ASP C C 176.715 0.016 1 295 25 25 ASP CA C 57.237 0.064 1 296 25 25 ASP CB C 40.406 0.052 1 297 25 25 ASP N N 118.975 0.181 1 298 26 26 LEU H H 8.124 0.009 1 299 26 26 LEU HA H 4.286 0.016 1 300 26 26 LEU HB2 H 1.985 0.008 2 301 26 26 LEU HB3 H 1.781 0.007 2 302 26 26 LEU HD1 H 1.01 0.007 2 303 26 26 LEU HD2 H 1.01 0.001 2 304 26 26 LEU HG H 1.879 0.007 1 305 26 26 LEU C C 178.512 0.008 1 306 26 26 LEU CA C 57.519 0.054 1 307 26 26 LEU CB C 44.281 0.069 1 308 26 26 LEU CD1 C 24.705 0.111 2 309 26 26 LEU CD2 C 27.381 0.046 2 310 26 26 LEU CG C 27.095 0.069 1 311 26 26 LEU N N 118.833 0.13 1 312 27 27 THR H H 7.752 0.022 1 313 27 27 THR HA H 4.447 0.019 1 314 27 27 THR HB H 4.115 0.005 1 315 27 27 THR HG2 H 1.348 0.039 2 316 27 27 THR C C 176.182 0.014 1 317 27 27 THR CA C 62.474 0.11 1 318 27 27 THR CB C 71.949 0.111 1 319 27 27 THR CG2 C 22.959 0.043 1 320 27 27 THR N N 104.217 0.086 1 321 28 28 GLY H H 8.175 0.019 1 322 28 28 GLY HA2 H 4.212 0.009 2 323 28 28 GLY HA3 H 3.838 0.005 2 324 28 28 GLY C C 174.027 0.016 1 325 28 28 GLY CA C 45.862 0.072 1 326 28 28 GLY N N 111.195 0.083 1 327 29 29 VAL H H 7.709 0.011 1 328 29 29 VAL HA H 4.325 0.009 1 329 29 29 VAL HB H 1.899 0.012 1 330 29 29 VAL HG1 H 0.984 0.005 2 331 29 29 VAL HG2 H 0.937 0.008 2 332 29 29 VAL C C 173.343 0 1 333 29 29 VAL CA C 59.767 0.11 1 334 29 29 VAL CB C 33.108 0.174 1 335 29 29 VAL CG1 C 21.317 0.06 2 336 29 29 VAL CG2 C 21.796 0.108 2 337 29 29 VAL N N 124.65 0.087 1 338 30 30 PRO HA H 4.334 0.006 1 339 30 30 PRO HB2 H 1.906 0.012 2 340 30 30 PRO HB3 H 2.471 0.005 2 341 30 30 PRO HD2 H 3.053 0.01 2 342 30 30 PRO HD3 H 3.502 0.005 2 343 30 30 PRO HG2 H 2.052 0.006 2 344 30 30 PRO HG3 H 2.143 0.008 2 345 30 30 PRO C C 177.456 0.039 1 346 30 30 PRO CA C 63.075 0.093 1 347 30 30 PRO CB C 32.614 0.07 1 348 30 30 PRO CD C 50.907 0.07 1 349 30 30 PRO CG C 28.09 0.057 1 350 31 31 TYR H H 9.13 0.015 1 351 31 31 TYR HA H 3.655 0.009 1 352 31 31 TYR HB2 H 3.085 0.005 2 353 31 31 TYR HB3 H 2.913 0.012 2 354 31 31 TYR HD1 H 6.793 0.004 3 355 31 31 TYR HD2 H 6.793 0.004 3 356 31 31 TYR HE1 H 6.801 0.004 3 357 31 31 TYR HE2 H 6.801 0.004 3 358 31 31 TYR C C 178.125 0.041 1 359 31 31 TYR CA C 62.861 0.087 1 360 31 31 TYR CB C 39.167 0.068 1 361 31 31 TYR CD1 C 132.808 0.131 3 362 31 31 TYR CE1 C 118.296 0.052 3 363 31 31 TYR N N 125.293 0.155 1 364 32 32 GLY H H 9.357 0.014 1 365 32 32 GLY HA2 H 3.825 0.008 2 366 32 32 GLY HA3 H 3.589 0.004 2 367 32 32 GLY C C 175.84 0.023 1 368 32 32 GLY CA C 46.871 0.063 1 369 32 32 GLY N N 107.105 0.082 1 370 33 33 THR H H 6.893 0.014 1 371 33 33 THR HA H 3.638 0.039 1 372 33 33 THR HB H 3.867 0.006 1 373 33 33 THR HG2 H 0.834 0.008 2 374 33 33 THR C C 175.23 0.004 1 375 33 33 THR CA C 65.698 0.109 1 376 33 33 THR CB C 68.109 0.123 1 377 33 33 THR CG2 C 22.223 0.089 1 378 33 33 THR N N 117.939 0.11 1 379 34 34 LEU H H 8.148 0.018 1 380 34 34 LEU HA H 3.722 0.009 1 381 34 34 LEU HB2 H 1.457 0.015 2 382 34 34 LEU HB3 H 1.338 0.007 2 383 34 34 LEU HD1 H 0.893 0.005 2 384 34 34 LEU HD2 H 0.844 0.005 2 385 34 34 LEU HG H 1.473 0.008 1 386 34 34 LEU C C 178.929 0.008 1 387 34 34 LEU CA C 57.943 0.07 1 388 34 34 LEU CB C 41.429 0.057 1 389 34 34 LEU CD1 C 24.446 0.092 2 390 34 34 LEU CD2 C 24.922 0.056 2 391 34 34 LEU CG C 26.913 0.125 1 392 34 34 LEU N N 121.132 0.226 1 393 35 35 SER H H 8.132 0.01 1 394 35 35 SER HA H 3.756 0.018 1 395 35 35 SER HB2 H 3.864 0.008 2 396 35 35 SER HB3 H 3.694 0.007 2 397 35 35 SER C C 176.647 0 1 398 35 35 SER CA C 62.191 0.071 1 399 35 35 SER CB C 62.221 0.074 1 400 35 35 SER N N 113.936 0.13 1 401 36 36 TYR H H 7.345 0.011 1 402 36 36 TYR HA H 4.415 0.008 1 403 36 36 TYR HB2 H 3.025 0.004 2 404 36 36 TYR HB3 H 3.241 0.007 2 405 36 36 TYR HD1 H 7.448 0.005 3 406 36 36 TYR C C 179.122 0 1 407 36 36 TYR CA C 59.77 0.084 1 408 36 36 TYR CB C 36.595 0.041 1 409 36 36 TYR CD1 C 130.262 0 3 410 36 36 TYR N N 123.563 0.038 1 411 37 37 TYR H H 8.111 0.013 1 412 37 37 TYR HA H 5.105 0.006 1 413 37 37 TYR HB2 H 3.046 0.012 2 414 37 37 TYR HB3 H 3.257 0.013 2 415 37 37 TYR HD1 H 6.825 0.007 3 416 37 37 TYR HD2 H 7.02 0.001 3 417 37 37 TYR HE1 H 6.622 0.004 3 418 37 37 TYR HE2 H 6.622 0.004 3 419 37 37 TYR C C 180.287 0.009 1 420 37 37 TYR CA C 56.923 0.056 1 421 37 37 TYR CB C 36.541 0.055 1 422 37 37 TYR CD1 C 130.962 0.024 3 423 37 37 TYR CD2 C 131.721 0.008 3 424 37 37 TYR CE1 C 118.497 0.038 3 425 37 37 TYR N N 119.249 0.049 1 426 38 38 GLU H H 8.683 0.01 1 427 38 38 GLU HA H 4.054 0.009 1 428 38 38 GLU HB2 H 1.864 0.007 2 429 38 38 GLU HB3 H 2.094 0.008 2 430 38 38 GLU HG2 H 2.647 0.005 2 431 38 38 GLU HG3 H 1.993 0.005 2 432 38 38 GLU C C 176.927 0.019 1 433 38 38 GLU CA C 60.268 0.081 1 434 38 38 GLU CB C 29.989 0.068 1 435 38 38 GLU CG C 38.003 0.051 1 436 38 38 GLU N N 117.618 0.063 1 437 39 39 SER H H 7.869 0.03 1 438 39 39 SER HA H 4.671 0.008 1 439 39 39 SER HB2 H 4.162 0.006 2 440 39 39 SER HB3 H 4.033 0.007 2 441 39 39 SER C C 175.743 0.006 1 442 39 39 SER CA C 58.366 0.061 1 443 39 39 SER CB C 64.393 0.092 1 444 39 39 SER N N 111.076 0.13 1 445 40 40 GLY H H 7.64 0.011 1 446 40 40 GLY HA2 H 4.008 0.008 2 447 40 40 GLY HA3 H 4.354 0.013 2 448 40 40 GLY C C 174.296 0.07 1 449 40 40 GLY CA C 45.623 0.122 1 450 40 40 GLY N N 109.272 0.093 1 451 41 41 ARG H H 8.149 0.015 1 452 41 41 ARG HA H 4.17 0.006 1 453 41 41 ARG HB2 H 1.501 0.013 2 454 41 41 ARG HB3 H 1.659 0.046 2 455 41 41 ARG HD2 H 2.88 0.007 2 456 41 41 ARG HD3 H 2.777 0.011 2 457 41 41 ARG HG2 H 1.504 0.005 2 458 41 41 ARG HG3 H 1.694 0.003 2 459 41 41 ARG C C 176.111 0.01 1 460 41 41 ARG CA C 57.768 0.128 1 461 41 41 ARG CB C 31.271 0.072 1 462 41 41 ARG CD C 42.92 0.076 1 463 41 41 ARG CG C 27.273 0.028 1 464 41 41 ARG N N 120.559 0.333 1 465 42 42 SER H H 7.443 0.013 1 466 42 42 SER HA H 4.78 0.008 1 467 42 42 SER HB2 H 3.902 0.01 2 468 42 42 SER HB3 H 3.798 0.017 2 469 42 42 SER C C 173.106 0.01 1 470 42 42 SER CA C 56.906 0.097 1 471 42 42 SER CB C 65.774 0.032 1 472 42 42 SER N N 110.385 0.211 1 473 43 43 THR H H 9.066 0.017 1 474 43 43 THR HA H 4.697 0.003 1 475 43 43 THR HB H 4.074 0.004 1 476 43 43 THR HG2 H 1.351 0.004 2 477 43 43 THR C C 172.286 0 1 478 43 43 THR CA C 59.811 0.123 1 479 43 43 THR CB C 70.333 0.073 1 480 43 43 THR CG2 C 21.508 0.056 1 481 43 43 THR N N 121.589 0.087 1 482 44 44 PRO HB2 H 1.407 0.004 2 483 44 44 PRO HB3 H 1.046 0.004 2 484 44 44 PRO HD2 H 3.41 0.007 2 485 44 44 PRO HD3 H 3.595 0.015 2 486 44 44 PRO HG2 H 1.753 0.004 2 487 44 44 PRO HG3 H 0.993 0.007 2 488 44 44 PRO CA C 60.93 0.066 1 489 44 44 PRO CB C 29.786 0.078 1 490 44 44 PRO CD C 50.835 0.076 1 491 44 44 PRO CG C 26.521 0.054 1 492 45 45 PRO HA H 4.667 0.014 1 493 45 45 PRO HB2 H 2.49 0.018 2 494 45 45 PRO HB3 H 2.339 0.016 2 495 45 45 PRO HD2 H 3.548 0.005 2 496 45 45 PRO HD3 H 4.156 0.015 2 497 45 45 PRO HG2 H 2.226 0.013 2 498 45 45 PRO HG3 H 2.262 0.008 2 499 45 45 PRO CA C 63.12 0.082 1 500 45 45 PRO CB C 33.052 0.038 1 501 45 45 PRO CD C 51.616 0.079 1 502 45 45 PRO CG C 27.948 0.053 1 503 46 46 THR H H 8.274 0.016 1 504 46 46 THR HA H 3.765 0.011 1 505 46 46 THR HB H 3.882 0.01 1 506 46 46 THR HG2 H 1.264 0.007 2 507 46 46 THR C C 174.845 0 1 508 46 46 THR CA C 68.855 0.12 1 509 46 46 THR CB C 68.501 0.096 1 510 46 46 THR CG2 C 22.002 0.096 1 511 46 46 THR N N 118.136 0.097 1 512 47 47 ASP H H 8.632 0.013 1 513 47 47 ASP HA H 4.248 0.01 1 514 47 47 ASP HB2 H 2.64 0.015 2 515 47 47 ASP HB3 H 2.682 0.01 2 516 47 47 ASP C C 177.937 0.03 1 517 47 47 ASP CA C 56.905 0.146 1 518 47 47 ASP CB C 37.963 0.036 1 519 47 47 ASP N N 116.746 0.139 1 520 48 48 VAL H H 7.005 0.019 1 521 48 48 VAL HA H 3.781 0.008 1 522 48 48 VAL HB H 1.955 0.007 1 523 48 48 VAL HG1 H 1.118 0.006 2 524 48 48 VAL HG2 H 1.086 0.004 2 525 48 48 VAL C C 177.74 0.007 1 526 48 48 VAL CA C 65.793 0.08 1 527 48 48 VAL CB C 31.873 0.099 1 528 48 48 VAL CG1 C 22.556 0.036 2 529 48 48 VAL CG2 C 21.019 0.051 2 530 48 48 VAL N N 122.919 0.076 1 531 49 49 MET H H 7.421 0.015 1 532 49 49 MET HE H 2.052 0.001 3 533 49 49 MET C C 179.185 0 1 534 49 49 MET CA C 56.006 0.044 1 535 49 49 MET CB C 31.782 0.053 1 536 49 49 MET CE C 16.574 0.002 1 537 49 49 MET N N 117.945 0.15 1 538 50 50 MET H H 8.446 0.009 1 539 50 50 MET HA H 3.848 0.017 1 540 50 50 MET HB2 H 2.174 0.021 2 541 50 50 MET HB3 H 2.128 0.004 2 542 50 50 MET HE H 1.79 0.009 2 543 50 50 MET HG2 H 2.779 0.025 2 544 50 50 MET HG3 H 2.206 0.014 2 545 50 50 MET C C 176.697 0.014 1 546 50 50 MET CA C 60.54 0.066 1 547 50 50 MET CB C 32.706 0.074 1 548 50 50 MET CE C 17.913 0.017 1 549 50 50 MET CG C 33.364 0.073 1 550 50 50 MET N N 118.629 0.153 1 551 51 51 ASN H H 7.486 0.012 1 552 51 51 ASN HA H 4.339 0.006 1 553 51 51 ASN HB2 H 3.024 0.011 2 554 51 51 ASN HB3 H 2.992 0.008 2 555 51 51 ASN HD21 H 6.964 0.019 2 556 51 51 ASN HD22 H 7.29 0.013 2 557 51 51 ASN C C 178.164 0.038 1 558 51 51 ASN CA C 56.193 0.073 1 559 51 51 ASN CB C 37.877 0.054 1 560 51 51 ASN CG C 175.631 0.007 1 561 51 51 ASN N N 117.261 0.136 1 562 51 51 ASN ND2 N 110.249 0.062 1 563 52 52 ILE H H 7.848 0.018 1 564 52 52 ILE HA H 3.555 0.005 1 565 52 52 ILE HB H 1.841 0.011 1 566 52 52 ILE HD1 H 0.74 0.004 1 567 52 52 ILE HG12 H 0.762 0.011 2 568 52 52 ILE HG13 H 1.986 0.013 2 569 52 52 ILE HG2 H 0.442 0.005 1 570 52 52 ILE C C 177.614 0.024 1 571 52 52 ILE CA C 66.421 0.074 1 572 52 52 ILE CB C 37.933 0.058 1 573 52 52 ILE CD1 C 12.316 0.072 1 574 52 52 ILE CG1 C 28.77 0.065 1 575 52 52 ILE CG2 C 16.008 0.119 1 576 52 52 ILE N N 118.125 0.1 1 577 53 53 LEU H H 8.292 0.013 1 578 53 53 LEU HA H 4.021 0.008 1 579 53 53 LEU HB2 H 1.829 0.007 2 580 53 53 LEU HB3 H 1.513 0.007 2 581 53 53 LEU HD1 H 0.695 0.007 2 582 53 53 LEU HD2 H 0.723 0.009 2 583 53 53 LEU HG H 1.456 0.012 1 584 53 53 LEU C C 176.591 0 1 585 53 53 LEU CA C 57.558 0.051 1 586 53 53 LEU CB C 40.308 0.077 1 587 53 53 LEU CD1 C 21.36 0.046 2 588 53 53 LEU CD2 C 26.28 0.054 2 589 53 53 LEU CG C 27.389 0.108 1 590 53 53 LEU N N 117.115 0.151 1 591 54 54 GLN H H 8.009 0.014 1 592 54 54 GLN HA H 4.018 0.006 1 593 54 54 GLN HB2 H 2.048 0.014 2 594 54 54 GLN HB3 H 2.316 0.011 2 595 54 54 GLN HE21 H 7.427 0.014 2 596 54 54 GLN HE22 H 6.695 0.018 2 597 54 54 GLN HG2 H 2.777 0.007 2 598 54 54 GLN HG3 H 2.362 0.008 2 599 54 54 GLN C C 177.335 0.041 1 600 54 54 GLN CA C 56.663 0.099 1 601 54 54 GLN CB C 28.123 0.228 1 602 54 54 GLN CD C 180.161 0.008 1 603 54 54 GLN CG C 35.37 0.075 1 604 54 54 GLN N N 114.12 0.121 1 605 54 54 GLN NE2 N 108.927 0.11 1 606 55 55 THR H H 7.714 0.015 1 607 55 55 THR HA H 4.368 0.015 1 608 55 55 THR HB H 4.009 0.002 1 609 55 55 THR HG2 H 1.302 0.005 2 610 55 55 THR C C 174.867 0 1 611 55 55 THR CA C 62.205 0.032 1 612 55 55 THR CB C 68.834 0.119 1 613 55 55 THR CG2 C 22.57 0.056 1 614 55 55 THR N N 121.854 0.097 1 615 56 56 PRO HA H 4.294 0.008 1 616 56 56 PRO HB2 H 1.959 0.004 2 617 56 56 PRO HB3 H 2.398 0.006 2 618 56 56 PRO HG2 H 2.133 0.002 2 619 56 56 PRO HG3 H 2.585 0.004 2 620 56 56 PRO C C 178.135 0.026 1 621 56 56 PRO CA C 66.325 0.07 1 622 56 56 PRO CB C 32.076 0.018 1 623 56 56 PRO CG C 27.865 0.08 1 624 57 57 GLN H H 8.809 0.018 1 625 57 57 GLN HA H 3.957 0.009 1 626 57 57 GLN HB2 H 1.509 0.007 2 627 57 57 GLN HB3 H 1.616 0.008 2 628 57 57 GLN HE21 H 7.965 0.016 2 629 57 57 GLN HE22 H 6.499 0.013 2 630 57 57 GLN HG2 H 2.043 0.011 2 631 57 57 GLN HG3 H 2.085 0.012 2 632 57 57 GLN C C 175.529 0.03 1 633 57 57 GLN CA C 58.892 0.065 1 634 57 57 GLN CB C 28.261 0.087 1 635 57 57 GLN CD C 180.06 0.012 1 636 57 57 GLN CG C 34.435 0.059 1 637 57 57 GLN N N 114.908 0.122 1 638 57 57 GLN NE2 N 109.59 0.076 1 639 58 58 PHE H H 8.219 0.011 1 640 58 58 PHE HA H 4.949 0.011 1 641 58 58 PHE HB2 H 3.507 0.009 2 642 58 58 PHE HB3 H 3.342 0.013 2 643 58 58 PHE HD1 H 7.381 0.001 3 644 58 58 PHE HD2 H 7.381 0.001 3 645 58 58 PHE HE1 H 7.011 0.002 3 646 58 58 PHE HE2 H 7.011 0.002 3 647 58 58 PHE HZ H 6.978 0.007 1 648 58 58 PHE C C 176.82 0.045 1 649 58 58 PHE CA C 57.156 0.055 1 650 58 58 PHE CB C 39.912 0.075 1 651 58 58 PHE CD1 C 131.355 0.019 3 652 58 58 PHE CE1 C 129.995 0.039 3 653 58 58 PHE CZ C 128.336 0 1 654 58 58 PHE N N 113.467 0.157 1 655 59 59 THR H H 7.666 0.013 1 656 59 59 THR HA H 4.269 0.022 1 657 59 59 THR HB H 4.284 0.009 1 658 59 59 THR HG2 H 1.224 0.012 2 659 59 59 THR C C 178.19 0.001 1 660 59 59 THR CA C 66.264 0.084 1 661 59 59 THR CB C 68.979 0.207 1 662 59 59 THR N N 118.542 0.143 1 663 60 60 LYS H H 8.264 0.018 1 664 60 60 LYS HA H 4.445 0.01 1 665 60 60 LYS HB2 H 1.538 0.016 2 666 60 60 LYS HB3 H 2.106 0.008 2 667 60 60 LYS HD2 H 1.259 0.017 2 668 60 60 LYS HD3 H 1.316 0.011 2 669 60 60 LYS HE2 H 2.59 0.006 2 670 60 60 LYS HE3 H 2.924 0.011 2 671 60 60 LYS HG2 H -0.424 0.011 2 672 60 60 LYS HG3 H 0.587 0.009 2 673 60 60 LYS C C 173.98 0 1 674 60 60 LYS CA C 57.084 0.1 1 675 60 60 LYS CB C 31.515 0.097 1 676 60 60 LYS CD C 29.298 0.066 1 677 60 60 LYS CE C 41.54 0.053 1 678 60 60 LYS CG C 20.831 0.085 1 679 60 60 LYS N N 119.722 0.132 1 680 61 61 TYR H H 7.947 0.012 1 681 61 61 TYR HA H 5.709 0.012 1 682 61 61 TYR HB2 H 3.934 0.014 2 683 61 61 TYR HB3 H 3.284 0.009 2 684 61 61 TYR HD1 H 7.233 0.008 3 685 61 61 TYR HE1 H 7.125 0 3 686 61 61 TYR HE2 H 7.125 0 3 687 61 61 TYR C C 176.678 0.018 1 688 61 61 TYR CA C 56.195 0.075 1 689 61 61 TYR CB C 39.097 0.061 1 690 61 61 TYR CD1 C 133.29 0 3 691 61 61 TYR N N 118.785 0.11 1 692 62 62 THR H H 8.104 0.02 1 693 62 62 THR HA H 3.888 0.013 1 694 62 62 THR HB H 4.192 0.011 1 695 62 62 THR HG2 H 1.136 0.008 2 696 62 62 THR C C 175.771 0 1 697 62 62 THR CA C 69.623 0.107 1 698 62 62 THR CB C 68.451 0.12 1 699 62 62 THR CG2 C 21.878 0.085 1 700 62 62 THR N N 119.285 0.123 1 701 63 63 LEU H H 8.844 0.011 1 702 63 63 LEU HA H 3.881 0.008 1 703 63 63 LEU HB2 H 1.398 0.008 2 704 63 63 LEU HB3 H 1.93 0.007 2 705 63 63 LEU HD1 H 0.782 0.008 2 706 63 63 LEU HD2 H 0.651 0.006 2 707 63 63 LEU HG H 1.53 0.008 1 708 63 63 LEU C C 180.287 0 1 709 63 63 LEU CA C 58.827 0.093 1 710 63 63 LEU CB C 41.835 0.064 1 711 63 63 LEU CD1 C 23.908 0.042 2 712 63 63 LEU CD2 C 24.566 0.044 2 713 63 63 LEU CG C 26.393 0.092 1 714 63 63 LEU N N 122.475 0.187 1 715 64 64 TRP H H 10.243 0.014 1 716 64 64 TRP HA H 4.064 0.015 1 717 64 64 TRP HB2 H 3.455 0.013 2 718 64 64 TRP HB3 H 3.044 0.009 2 719 64 64 TRP HD1 H 6.557 0.008 1 720 64 64 TRP HE1 H 10.298 0.013 1 721 64 64 TRP HE3 H 8.053 0.004 1 722 64 64 TRP HH2 H 7.107 0.002 1 723 64 64 TRP HZ2 H 7.424 0.01 1 724 64 64 TRP HZ3 H 7.117 0.003 1 725 64 64 TRP C C 178.647 0.047 1 726 64 64 TRP CA C 62.065 0.064 1 727 64 64 TRP CB C 27.569 0.079 1 728 64 64 TRP CD1 C 126.36 0.006 1 729 64 64 TRP CE3 C 121.065 0.058 1 730 64 64 TRP CH2 C 124.242 0.035 1 731 64 64 TRP CZ2 C 114.49 0.024 1 732 64 64 TRP CZ3 C 120.978 0.024 1 733 64 64 TRP N N 128.008 0.112 1 734 64 64 TRP NE1 N 130.653 0.107 1 735 65 65 PHE H H 9.673 0.013 1 736 65 65 PHE HA H 2.819 0.011 1 737 65 65 PHE HB2 H 3.215 0.007 2 738 65 65 PHE HB3 H 3.495 0.011 2 739 65 65 PHE HD1 H 7.144 0.008 3 740 65 65 PHE HD2 H 7.129 0.006 3 741 65 65 PHE HE1 H 7.299 0.018 3 742 65 65 PHE HE2 H 7.43 0.009 3 743 65 65 PHE HZ H 7.256 0.002 1 744 65 65 PHE C C 177.587 0.014 1 745 65 65 PHE CA C 62.579 0.106 1 746 65 65 PHE CB C 40.004 0.067 1 747 65 65 PHE CD1 C 132.285 0.049 3 748 65 65 PHE CD2 C 131.03 0.041 3 749 65 65 PHE CE1 C 131.87 0.062 3 750 65 65 PHE CE2 C 131.837 0.025 3 751 65 65 PHE CZ C 129.637 0.001 1 752 65 65 PHE N N 121.41 0.183 1 753 66 66 MET H H 8.208 0.017 1 754 66 66 MET HA H 4.715 0.04 1 755 66 66 MET HB2 H 2.072 0.016 2 756 66 66 MET HB3 H 2.151 0.007 2 757 66 66 MET HE H 1.412 0.002 2 758 66 66 MET C C 178.029 0.05 1 759 66 66 MET CA C 55.257 0.058 1 760 66 66 MET CB C 32.31 0.04 1 761 66 66 MET CE C 21.031 0.03 1 762 66 66 MET N N 109.176 0.155 1 763 67 67 THR H H 8.23 0.012 1 764 67 67 THR HA H 4.616 0.02 1 765 67 67 THR HB H 4.367 0.021 1 766 67 67 THR HG2 H 1.124 0.015 2 767 67 67 THR C C 174.345 0 1 768 67 67 THR CA C 61.833 0.127 1 769 67 67 THR CB C 72.469 0.092 1 770 67 67 THR CG2 C 21.644 0.024 1 771 67 67 THR N N 105.014 0.145 1 772 68 68 ASN H H 8.213 0.011 1 773 68 68 ASN HA H 4.165 0.005 1 774 68 68 ASN HB2 H 3.086 0.013 2 775 68 68 ASN HB3 H 3.134 0.007 2 776 68 68 ASN HD21 H 7.697 0.024 2 777 68 68 ASN HD22 H 7.022 0.023 2 778 68 68 ASN C C 172.649 0 1 779 68 68 ASN CA C 55.398 0.059 1 780 68 68 ASN CB C 38.211 0.079 1 781 68 68 ASN N N 116.57 0.189 1 782 68 68 ASN ND2 N 116.2 0.171 1 783 69 69 GLN H H 7.389 0.014 1 784 69 69 GLN HA H 4.79 0.011 1 785 69 69 GLN HB2 H 1.745 0.008 2 786 69 69 GLN HB3 H 2.159 0.007 2 787 69 69 GLN HE21 H 6.798 0.013 2 788 69 69 GLN HE22 H 7.39 0.013 2 789 69 69 GLN HG2 H 2.358 0.007 2 790 69 69 GLN HG3 H 2.654 0.009 2 791 69 69 GLN C C 173.092 0.024 1 792 69 69 GLN CA C 54.626 0.086 1 793 69 69 GLN CB C 31.433 0.124 1 794 69 69 GLN CD C 180.642 0.021 1 795 69 69 GLN CG C 33.672 0.109 1 796 69 69 GLN N N 117.711 0.177 1 797 69 69 GLN NE2 N 110.208 0.073 1 798 70 70 ILE H H 7.988 0.025 1 799 70 70 ILE HA H 4.565 0.01 1 800 70 70 ILE HB H 2.098 0.011 1 801 70 70 ILE HD1 H 0.904 0.007 2 802 70 70 ILE HG12 H 1.178 0.012 2 803 70 70 ILE HG13 H 1.351 0.009 2 804 70 70 ILE HG2 H 0.746 0.012 1 805 70 70 ILE C C 175.702 0.01 1 806 70 70 ILE CA C 59.765 0.096 1 807 70 70 ILE CB C 42.404 0.084 1 808 70 70 ILE CD1 C 14.216 0.073 1 809 70 70 ILE CG1 C 24.869 0.051 1 810 70 70 ILE CG2 C 18.606 0.055 1 811 70 70 ILE N N 106.774 0.177 1 812 71 71 ALA H H 8.626 0.011 1 813 71 71 ALA HA H 4.897 0.01 1 814 71 71 ALA HB H 1.33 0.008 1 815 71 71 ALA CA C 50.887 0.116 1 816 71 71 ALA CB C 18.091 0.045 1 817 71 71 ALA N N 119.372 0.153 1 818 72 72 PRO HA H 3.952 0.006 1 819 72 72 PRO HB2 H 2.063 0.005 2 820 72 72 PRO HB3 H 2.375 0.01 2 821 72 72 PRO HD2 H 3.96 0.004 2 822 72 72 PRO HD3 H 3.543 0.007 2 823 72 72 PRO HG2 H 2.06 0.006 2 824 72 72 PRO HG3 H 2.23 0.013 2 825 72 72 PRO C C 179.312 0.031 1 826 72 72 PRO CA C 65.825 0.079 1 827 72 72 PRO CB C 31.914 0.08 1 828 72 72 PRO CD C 50.373 0.083 1 829 72 72 PRO CG C 27.835 0.07 1 830 73 73 GLU H H 9.867 0.009 1 831 73 73 GLU HA H 4.245 0.017 1 832 73 73 GLU HB2 H 2.012 0.011 2 833 73 73 GLU HB3 H 2.129 0.005 2 834 73 73 GLU C C 177.423 0.02 1 835 73 73 GLU CA C 59.143 0.08 1 836 73 73 GLU CB C 27.832 0.069 1 837 73 73 GLU N N 120.482 0.123 1 838 74 74 SER H H 7.84 0.012 1 839 74 74 SER HA H 4.827 0.009 1 840 74 74 SER HB2 H 3.542 0.014 2 841 74 74 SER HB3 H 4.184 0.014 2 842 74 74 SER C C 174.22 0 1 843 74 74 SER CA C 57.487 0.065 1 844 74 74 SER CB C 63.778 0.094 1 845 74 74 SER N N 114.506 0.11 1 846 75 75 GLY H H 7.949 0.014 1 847 75 75 GLY HA2 H 3.689 0.008 2 848 75 75 GLY HA3 H 4.131 0.006 2 849 75 75 GLY C C 173.431 0.025 1 850 75 75 GLY CA C 45.616 0.06 1 851 75 75 GLY N N 108.689 0.15 1 852 76 76 GLN H H 7.154 0.012 1 853 76 76 GLN HA H 5.075 0.007 1 854 76 76 GLN HB2 H 1.786 0.007 2 855 76 76 GLN HB3 H 2.431 0.003 2 856 76 76 GLN HE21 H 7.2 0.015 2 857 76 76 GLN HE22 H 7.778 0.048 2 858 76 76 GLN C C 175.479 0.03 1 859 76 76 GLN CA C 53.572 0.079 1 860 76 76 GLN CB C 28.703 0.085 1 861 76 76 GLN CG C 31.091 0.009 1 862 76 76 GLN N N 119.202 0.145 1 863 76 76 GLN NE2 N 115.567 0.043 1 864 77 77 ILE H H 8.448 0.012 1 865 77 77 ILE HA H 4.666 0.013 1 866 77 77 ILE HB H 2.088 0.007 1 867 77 77 ILE HD1 H 0.767 0.009 1 868 77 77 ILE HG12 H 0.606 0.005 1 869 77 77 ILE HG13 H 0.606 0.005 1 870 77 77 ILE HG2 H 0.776 0.007 1 871 77 77 ILE C C 174.083 0.022 1 872 77 77 ILE CA C 59.357 0.067 1 873 77 77 ILE CB C 42.354 0.104 1 874 77 77 ILE CD1 C 14.339 0.067 1 875 77 77 ILE CG1 C 25.084 0.038 1 876 77 77 ILE CG2 C 17.892 0.04 1 877 77 77 ILE N N 118.07 0.083 1 878 78 78 ALA H H 8.046 0.019 1 879 78 78 ALA HA H 4.175 0.01 1 880 78 78 ALA HB H 0.489 0.009 1 881 78 78 ALA C C 175.905 0 1 882 78 78 ALA CA C 47.7 0.074 1 883 78 78 ALA CB C 18.34 0.053 1 884 78 78 ALA N N 120.733 0.134 1 885 79 79 PRO HA H 4.101 0.015 1 886 79 79 PRO HB2 H 1.199 0.015 2 887 79 79 PRO HB3 H 1.504 0.008 2 888 79 79 PRO HD2 H 1.044 0.015 2 889 79 79 PRO HD3 H 1.99 0.012 2 890 79 79 PRO HG2 H 0.827 0.006 2 891 79 79 PRO HG3 H 0.3 0.006 2 892 79 79 PRO C C 178.274 0.004 1 893 79 79 PRO CA C 62.394 0.115 1 894 79 79 PRO CB C 30.908 0.052 1 895 79 79 PRO CD C 48.328 0.056 1 896 79 79 PRO CG C 27.843 0.045 1 897 80 80 ALA H H 9.217 0.045 1 898 80 80 ALA HA H 4.001 0.01 1 899 80 80 ALA HB H 1.462 0.006 1 900 80 80 ALA C C 179.305 0.004 1 901 80 80 ALA CA C 55.207 0.053 1 902 80 80 ALA CB C 18.664 0.059 1 903 80 80 ALA N N 128.347 0.098 1 904 81 81 LEU H H 7.48 0.017 1 905 81 81 LEU HA H 4.013 0.04 1 906 81 81 LEU HB2 H 1.285 0.008 2 907 81 81 LEU HB3 H 1.561 0.01 2 908 81 81 LEU HD1 H 0.847 0.004 2 909 81 81 LEU HD2 H 0.822 0.005 2 910 81 81 LEU HG H 1.64 0.007 1 911 81 81 LEU C C 176.756 0 1 912 81 81 LEU CA C 55.432 0.108 1 913 81 81 LEU CB C 42.074 0.098 1 914 81 81 LEU CD1 C 22.402 0.066 2 915 81 81 LEU CD2 C 25.416 0.024 2 916 81 81 LEU CG C 27.187 0.05 1 917 81 81 LEU N N 112.781 0.281 1 918 82 82 ALA H H 7.671 0.013 1 919 82 82 ALA HA H 4.192 0.005 1 920 82 82 ALA HB H 1.268 0.018 1 921 82 82 ALA C C 176.689 0.066 1 922 82 82 ALA CA C 52.406 0.078 1 923 82 82 ALA CB C 18.944 0.048 1 924 82 82 ALA N N 119.154 0.41 1 925 83 83 HIS H H 7.799 0.021 1 926 83 83 HIS HA H 4.457 0.01 1 927 83 83 HIS HB2 H 3.202 0.006 2 928 83 83 HIS HB3 H 3.116 0 2 929 83 83 HIS HD2 H 7.15 0.001 1 930 83 83 HIS HE1 H 8.377 0 1 931 83 83 HIS C C 174.377 0 1 932 83 83 HIS CA C 55.749 0.078 1 933 83 83 HIS CB C 27.923 0.127 1 934 83 83 HIS CD2 C 120.086 0.017 1 935 83 83 HIS CE1 C 136.745 0 1 936 83 83 HIS N N 115.768 0.295 1 937 84 84 PHE H H 8.614 0.03 1 938 84 84 PHE HA H 4.463 0.014 1 939 84 84 PHE HB2 H 2.974 0.034 2 940 84 84 PHE HB3 H 2.842 0.029 2 941 84 84 PHE CA C 58.982 0.084 1 942 84 84 PHE CB C 40.42 0.054 1 943 84 84 PHE N N 121.523 0.067 1 944 85 85 GLY H H 8.351 0.015 1 945 85 85 GLY HA2 H 3.931 0.009 2 946 85 85 GLY HA3 H 3.747 0.006 2 947 85 85 GLY C C 173.866 0.008 1 948 85 85 GLY CA C 45.278 0.05 1 949 85 85 GLY N N 113.347 0.048 1 950 86 86 GLN H H 8.082 0.055 1 951 86 86 GLN HA H 4.388 0.008 1 952 86 86 GLN HB2 H 2 0.008 2 953 86 86 GLN HB3 H 2.144 0.008 2 954 86 86 GLN HE21 H 6.834 0.027 2 955 86 86 GLN HE22 H 7.515 0.02 2 956 86 86 GLN HG2 H 2.346 0.007 2 957 86 86 GLN HG3 H 2.382 0.003 2 958 86 86 GLN C C 175.677 0.017 1 959 86 86 GLN CA C 55.811 0.078 1 960 86 86 GLN CB C 29.594 0.069 1 961 86 86 GLN CD C 181.189 0.012 1 962 86 86 GLN CG C 33.801 0.052 1 963 86 86 GLN N N 119.566 0.065 1 964 86 86 GLN NE2 N 111.593 0.149 1 965 87 87 ASN H H 8.538 0.015 1 966 87 87 ASN HA H 4.735 0.017 1 967 87 87 ASN HB2 H 2.879 0.004 2 968 87 87 ASN HB3 H 2.784 0.007 2 969 87 87 ASN HD21 H 7.585 0.012 2 970 87 87 ASN HD22 H 6.918 0.013 2 971 87 87 ASN C C 175.053 0.02 1 972 87 87 ASN CA C 53.476 0.054 1 973 87 87 ASN CB C 39.008 0.059 1 974 87 87 ASN CG C 177.049 0.001 1 975 87 87 ASN N N 119.834 0.087 1 976 87 87 ASN ND2 N 112.28 0.16 1 977 88 88 GLU H H 8.448 0.012 1 978 88 88 GLU HA H 4.391 0.004 1 979 88 88 GLU HB2 H 1.968 0.019 2 980 88 88 GLU HB3 H 2.11 0.005 2 981 88 88 GLU HG2 H 2.283 0.004 2 982 88 88 GLU HG3 H 2.389 0.005 2 983 88 88 GLU C C 176.638 0.01 1 984 88 88 GLU CA C 56.809 0.055 1 985 88 88 GLU CB C 30.304 0.04 1 986 88 88 GLU CG C 36.219 0.043 1 987 88 88 GLU N N 121.266 0.142 1 988 89 89 THR H H 8.273 0.016 1 989 89 89 THR HA H 4.425 0.025 1 990 89 89 THR HB H 4.287 0.011 1 991 89 89 THR HG2 H 1.222 0.002 2 992 89 89 THR C C 174.665 0.038 1 993 89 89 THR CA C 62.054 0.058 1 994 89 89 THR CB C 69.734 0.028 1 995 89 89 THR CG2 C 22.1 0 1 996 89 89 THR N N 114.939 0.118 1 997 90 90 THR H H 8.118 0.017 1 998 90 90 THR HA H 4.424 0.01 1 999 90 90 THR HB H 4.3 0.013 1 1000 90 90 THR HG2 H 1.233 0.003 2 1001 90 90 THR C C 174.283 0.014 1 1002 90 90 THR CA C 61.718 0.149 1 1003 90 90 THR CB C 69.821 0.139 1 1004 90 90 THR CG2 C 21.298 0 1 1005 90 90 THR N N 115.98 0.065 1 1006 91 91 SER H H 8.302 0.022 1 1007 91 91 SER HA H 4.801 0.003 1 1008 91 91 SER HB2 H 3.875 0.008 2 1009 91 91 SER HB3 H 3.858 0.012 2 1010 91 91 SER C C 172.743 0 1 1011 91 91 SER CA C 56.341 0.023 1 1012 91 91 SER CB C 63.419 0.088 1 1013 91 91 SER N N 119.482 0.159 1 1014 92 92 PRO HA H 4.455 0.006 1 1015 92 92 PRO HB2 H 2.282 0.006 2 1016 92 92 PRO HB3 H 1.856 0.013 2 1017 92 92 PRO HD2 H 3.727 0.005 2 1018 92 92 PRO HD3 H 3.816 0.008 2 1019 92 92 PRO HG2 H 1.916 0.032 2 1020 92 92 PRO HG3 H 2.012 0.004 2 1021 92 92 PRO CA C 63.422 0.125 1 1022 92 92 PRO CB C 32.003 0.072 1 1023 92 92 PRO CD C 50.769 0.047 1 1024 92 92 PRO CG C 27.231 0.056 1 1025 93 93 HIS H H 8.43 0.022 1 1026 93 93 HIS HA H 4.741 0.016 1 1027 93 93 HIS HB2 H 3.269 0.009 2 1028 93 93 HIS HB3 H 3.187 0.011 2 1029 93 93 HIS HD2 H 7.245 0.001 1 1030 93 93 HIS HE1 H 8.449 0 1 1031 93 93 HIS CA C 55.641 0.088 1 1032 93 93 HIS CB C 29.609 0.155 1 1033 93 93 HIS CD2 C 120.146 0 1 1034 93 93 HIS CE1 C 137.079 0 1 1035 93 93 HIS N N 118.71 0.041 1 1036 94 94 SER H H 8.308 0.021 1 1037 94 94 SER HA H 4.472 0.012 1 1038 94 94 SER HB2 H 3.936 0.006 2 1039 94 94 SER HB3 H 3.917 0.006 2 1040 94 94 SER C C 175.006 0 1 1041 94 94 SER CA C 58.644 0.067 1 1042 94 94 SER CB C 63.771 0.146 1 1043 94 94 SER N N 117.062 0.097 1 1044 95 95 GLY H H 8.522 0.017 1 1045 95 95 GLY HA2 H 4.022 0.005 2 1046 95 95 GLY C C 174.008 0.005 1 1047 95 95 GLY CA C 45.39 0.051 1 1048 95 95 GLY N N 111.139 0.122 1 1049 96 96 GLN H H 8.166 0.064 1 1050 96 96 GLN HA H 4.398 0 1 1051 96 96 GLN HB2 H 2.038 0.01 2 1052 96 96 GLN HB3 H 2.051 0.037 2 1053 96 96 GLN HE21 H 6.927 0.002 2 1054 96 96 GLN HE22 H 7.441 0.003 2 1055 96 96 GLN C C 175.878 0.078 1 1056 96 96 GLN CA C 55.83 0.088 1 1057 96 96 GLN CB C 29.649 0.105 1 1058 96 96 GLN CG C 33.674 0.052 1 1059 96 96 GLN N N 119.825 0.081 1 1060 96 96 GLN NE2 N 111.72 0.021 1 1061 97 97 LYS H H 8.467 0.016 1 1062 97 97 LYS HA H 4.462 0.026 1 1063 97 97 LYS HB2 H 1.909 0.02 2 1064 97 97 LYS HB3 H 1.835 0.002 2 1065 97 97 LYS HD2 H 1.441 0 2 1066 97 97 LYS HD3 H 1.441 0 2 1067 97 97 LYS HE2 H 2.567 0.001 2 1068 97 97 LYS HE3 H 2.78 0.002 2 1069 97 97 LYS HG2 H 1.723 0.005 2 1070 97 97 LYS HG3 H 1.723 0.005 2 1071 97 97 LYS C C 176.679 0.041 1 1072 97 97 LYS CA C 56.428 0.06 1 1073 97 97 LYS CB C 33.036 0.103 1 1074 97 97 LYS CD C 24.805 0.043 1 1075 97 97 LYS CE C 42.207 0.023 1 1076 97 97 LYS CG C 29.099 0.04 1 1077 97 97 LYS N N 123.23 0.121 1 1078 98 98 THR H H 8.221 0.016 1 1079 98 98 THR HA H 4.427 0.008 1 1080 98 98 THR HB H 4.273 0.008 1 1081 98 98 THR HG2 H 1.228 0.006 2 1082 98 98 THR C C 174.068 0 1 1083 98 98 THR CA C 61.706 0.077 1 1084 98 98 THR CB C 69.822 0.131 1 1085 98 98 THR CG2 C 21.437 0.098 1 1086 98 98 THR N N 115.382 0.171 1 1087 99 99 GLY H H 8 0.016 1 1088 99 99 GLY HA2 H 3.81 0.005 2 1089 99 99 GLY HA3 H 3.81 0.005 2 1090 99 99 GLY C C 178.846 0 1 1091 99 99 GLY CA C 46.235 0.026 1 1092 99 99 GLY N N 117.395 0.205 1 stop_ save_