data_18589 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of Cbp2 ; _BMRB_accession_number 18589 _BMRB_flat_file_name bmr18589.str _Entry_type original _Submission_date 2012-07-11 _Accession_date 2012-07-11 _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 Kenchappa Chandra S. . 2 Heidarsson Petur O. . 3 Garrett Roger A. . 4 Poulsen Flemming M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 477 "13C chemical shifts" 395 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-01-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution properties of the archaeal CRISPR DNA repeat-binding homeodomain protein Cbp2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23325851 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kenchappa Chandra S. . 2 Heidarsson Petur O. . 3 Kragelund Birthe B. . 4 Garrett Roger A. . 5 Poulsen Flemming M. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 41 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3424 _Page_last 3435 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cbp2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cbp2 $Cbp2 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_Cbp2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cbp2 _Molecular_mass 12415 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MPSVNDSLDIVEKLYKDGVP VKEIAKRSNNSMSTVYKALE KLEAMGRIKRRKGRYRQHRR LTEEELATIRELYLKGATVY EIARQLGRPESTIYYALKKL GLKLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 SER 4 VAL 5 ASN 6 ASP 7 SER 8 LEU 9 ASP 10 ILE 11 VAL 12 GLU 13 LYS 14 LEU 15 TYR 16 LYS 17 ASP 18 GLY 19 VAL 20 PRO 21 VAL 22 LYS 23 GLU 24 ILE 25 ALA 26 LYS 27 ARG 28 SER 29 ASN 30 ASN 31 SER 32 MET 33 SER 34 THR 35 VAL 36 TYR 37 LYS 38 ALA 39 LEU 40 GLU 41 LYS 42 LEU 43 GLU 44 ALA 45 MET 46 GLY 47 ARG 48 ILE 49 LYS 50 ARG 51 ARG 52 LYS 53 GLY 54 ARG 55 TYR 56 ARG 57 GLN 58 HIS 59 ARG 60 ARG 61 LEU 62 THR 63 GLU 64 GLU 65 GLU 66 LEU 67 ALA 68 THR 69 ILE 70 ARG 71 GLU 72 LEU 73 TYR 74 LEU 75 LYS 76 GLY 77 ALA 78 THR 79 VAL 80 TYR 81 GLU 82 ILE 83 ALA 84 ARG 85 GLN 86 LEU 87 GLY 88 ARG 89 PRO 90 GLU 91 SER 92 THR 93 ILE 94 TYR 95 TYR 96 ALA 97 LEU 98 LYS 99 LYS 100 LEU 101 GLY 102 LEU 103 LYS 104 LEU 105 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LVS "Nmr Solution Structure Of A Crispr Repeat Binding Protein" 100.00 105 100.00 100.00 1.01e-66 GB ABM80833 "hypothetical protein Hbut_0986 [Hyperthermus butylicus DSM 5456]" 98.10 103 97.09 97.09 2.87e-63 REF WP_011822151 "hypothetical protein [Hyperthermus butylicus]" 98.10 103 97.09 97.09 2.87e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cbp2 'Hyperthermus butylicus' 54248 Archaea . Hyperthermus butylicus 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 $Cbp2 'recombinant technology' . Escherichia coli . pET28a 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 $Cbp2 0.5-1 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 10 mM none 'potassium dihydrogen phosphate' 20 mM none 'sodium azide' 0.02 % none stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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 pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HN(COCA)CB' 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 Cbp2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.4344 0.002 1 2 2 2 PRO HB2 H 2.3008 0.003 2 3 2 2 PRO HB3 H 1.9109 0.003 2 4 2 2 PRO HG2 H 1.9967 0.004 2 5 2 2 PRO HG3 H 2.0465 0.004 2 6 2 2 PRO HD2 H 3.836 0.003 2 7 2 2 PRO HD3 H 3.656 0.004 2 8 2 2 PRO C C 176.8861 0 1 9 2 2 PRO CA C 63.4062 0.01 1 10 2 2 PRO CB C 32.1634 0.011 1 11 2 2 PRO CG C 27.475 0.013 1 12 2 2 PRO CD C 50.6124 0.03 1 13 3 3 SER H H 8.4935 0.001 1 14 3 3 SER C C 175.6492 0 1 15 3 3 SER CA C 57.9798 0 1 16 3 3 SER CB C 64.138 0 1 17 3 3 SER N N 115.8258 0.006 1 18 4 4 VAL HA H 3.8757 0.004 1 19 4 4 VAL HB H 2.0891 0.003 1 20 4 4 VAL HG1 H 0.8633 0.001 2 21 4 4 VAL HG2 H 0.9745 0.003 2 22 4 4 VAL C C 176.8174 0 1 23 4 4 VAL CA C 64.3247 0.047 1 24 4 4 VAL CB C 32.1853 0.053 1 25 4 4 VAL CG1 C 20.8993 0.017 2 26 4 4 VAL CG2 C 21.5453 0.024 2 27 5 5 ASN H H 8.3628 0.001 1 28 5 5 ASN HA H 4.5169 0.005 1 29 5 5 ASN HB2 H 2.8259 0.004 2 30 5 5 ASN HB3 H 2.7012 0.003 2 31 5 5 ASN C C 176.462 0.024 1 32 5 5 ASN CA C 54.8788 0.09 1 33 5 5 ASN CB C 38.4091 0.019 1 34 5 5 ASN N N 119.8312 0.015 1 35 6 6 ASP H H 8.1976 0.013 1 36 6 6 ASP HA H 3.863 0.003 1 37 6 6 ASP HB2 H 2.2046 0 2 38 6 6 ASP HB3 H 1.9357 0 2 39 6 6 ASP C C 177.0785 0.002 1 40 6 6 ASP CA C 55.6072 0.004 1 41 6 6 ASP CB C 40.9859 0.01 1 42 6 6 ASP N N 119.8927 0.01 1 43 7 7 SER H H 8.0451 0.001 1 44 7 7 SER HA H 4.4707 0.001 1 45 7 7 SER HB2 H 3.8083 0.002 2 46 7 7 SER HB3 H 3.9525 0 2 47 7 7 SER C C 174.6085 0.006 1 48 7 7 SER CA C 59.9487 0.057 1 49 7 7 SER CB C 63.7213 0.016 1 50 7 7 SER N N 114.3306 0.008 1 51 8 8 LEU H H 7.6197 0.001 1 52 8 8 LEU HA H 3.7805 0.005 1 53 8 8 LEU HB2 H 1.4468 0.005 2 54 8 8 LEU HB3 H 1.857 0.009 2 55 8 8 LEU HG H 1.9278 0.004 1 56 8 8 LEU HD1 H 0.7736 0.005 2 57 8 8 LEU HD2 H 0.8862 0.004 2 58 8 8 LEU C C 177.971 0.01 1 59 8 8 LEU CA C 58.728 0.012 1 60 8 8 LEU CB C 41.5195 0.032 1 61 8 8 LEU CG C 26.5333 0 1 62 8 8 LEU CD1 C 23.4081 0 2 63 8 8 LEU CD2 C 25.5958 0 2 64 8 8 LEU N N 120.3367 0.008 1 65 9 9 ASP H H 8.1716 0.002 1 66 9 9 ASP HA H 4.1993 0.004 1 67 9 9 ASP HB2 H 2.6093 0.006 2 68 9 9 ASP HB3 H 2.6999 0.005 2 69 9 9 ASP C C 179.0591 0.042 1 70 9 9 ASP CA C 57.7956 0.036 1 71 9 9 ASP CB C 39.9782 0.01 1 72 9 9 ASP N N 116.9232 0.04 1 73 10 10 ILE H H 8.0392 0 1 74 10 10 ILE HA H 4.0532 0.003 1 75 10 10 ILE HB H 1.8623 0.002 1 76 10 10 ILE HG12 H 1.4642 0.004 2 77 10 10 ILE HG13 H 1.2195 0.004 2 78 10 10 ILE HG2 H 0.9499 0.003 2 79 10 10 ILE HD1 H 0.8674 0.005 2 80 10 10 ILE C C 176.8145 0.012 1 81 10 10 ILE CA C 62.8558 0.086 1 82 10 10 ILE CB C 37.8184 0.045 1 83 10 10 ILE CG1 C 29.3462 0.001 1 84 10 10 ILE CG2 C 17.7994 0.041 1 85 10 10 ILE CD1 C 13.387 0.041 1 86 10 10 ILE N N 120.7805 0.012 1 87 11 11 VAL H H 7.8082 0.001 1 88 11 11 VAL C C 176.7603 0 1 89 11 11 VAL CA C 67.3311 0.019 1 90 11 11 VAL CB C 31.0575 0.029 1 91 11 11 VAL CG1 C 21.8492 0 2 92 11 11 VAL CG2 C 22.7127 0 2 93 11 11 VAL N N 121.2167 0.008 1 94 12 12 GLU H H 8.3775 0.001 1 95 12 12 GLU HA H 3.4873 0.001 1 96 12 12 GLU HB2 H 2.1159 0.006 2 97 12 12 GLU HB3 H 2.1969 0.005 2 98 12 12 GLU HG2 H 1.997 0.003 2 99 12 12 GLU HG3 H 2.1124 0.007 2 100 12 12 GLU C C 177.3883 0 1 101 12 12 GLU CA C 60.5397 0.06 1 102 12 12 GLU CB C 29.9314 0.081 1 103 12 12 GLU CG C 36.2174 0.008 1 104 12 12 GLU N N 118.8496 0.01 1 105 13 13 LYS H H 7.7415 0.001 1 106 13 13 LYS HA H 3.897 0 1 107 13 13 LYS HB2 H 1.959 0.003 2 108 13 13 LYS HB3 H 1.8979 0.001 2 109 13 13 LYS HG2 H 1.3968 0.004 2 110 13 13 LYS HG3 H 1.5005 0.007 2 111 13 13 LYS HD2 H 1.6346 0.001 2 112 13 13 LYS HD3 H 1.5913 0.001 2 113 13 13 LYS HE2 H 2.9163 0.001 2 114 13 13 LYS C C 179.2274 0.047 1 115 13 13 LYS CA C 59.6714 0.015 1 116 13 13 LYS CB C 32.8089 0.04 1 117 13 13 LYS CG C 25.2833 0 1 118 13 13 LYS CD C 28.721 0 1 119 13 13 LYS CE C 42.4719 0 1 120 13 13 LYS N N 117.6394 0.003 1 121 14 14 LEU H H 8.1712 0.001 1 122 14 14 LEU HA H 4.1068 0.007 1 123 14 14 LEU HB2 H 1.1614 0.009 2 124 14 14 LEU HB3 H 1.8354 0.004 2 125 14 14 LEU HG H 2.039 0.006 1 126 14 14 LEU HD1 H 0.8418 0.014 2 127 14 14 LEU HD2 H 0.8803 0.006 2 128 14 14 LEU C C 178.8973 0.048 1 129 14 14 LEU CA C 57.6967 0.074 1 130 14 14 LEU CB C 42.2248 0.094 1 131 14 14 LEU CG C 27.1584 0 1 132 14 14 LEU CD1 C 27.5751 0.074 2 133 14 14 LEU CD2 C 22.4706 0 2 134 14 14 LEU N N 116.9424 0.043 1 135 15 15 TYR H H 8.9947 0.001 1 136 15 15 TYR HA H 4.0009 0.002 1 137 15 15 TYR HB2 H 2.9496 0.003 2 138 15 15 TYR HB3 H 3.0109 0.005 2 139 15 15 TYR HD1 H 6.7832 0.012 2 140 15 15 TYR HD2 H 6.7832 0.012 2 141 15 15 TYR C C 181.2784 0.006 1 142 15 15 TYR CA C 62.4714 0.059 1 143 15 15 TYR CB C 39.0335 0.052 1 144 15 15 TYR N N 120.723 0.011 1 145 16 16 LYS H H 8.6662 0.001 1 146 16 16 LYS HA H 3.9494 0.003 1 147 16 16 LYS HB2 H 2.0283 0.001 2 148 16 16 LYS HB3 H 1.9518 0.001 2 149 16 16 LYS HD2 H 1.777 0.002 2 150 16 16 LYS HD3 H 1.7463 0 2 151 16 16 LYS C C 177.8792 0.017 1 152 16 16 LYS CA C 60.0874 0.066 1 153 16 16 LYS CB C 32.2778 0.086 1 154 16 16 LYS CG C 27.5517 0 1 155 16 16 LYS CD C 29.7013 0.06 1 156 16 16 LYS CE C 42.5652 0 1 157 16 16 LYS N N 121.4935 0.019 1 158 17 17 ASP H H 7.7087 0.001 1 159 17 17 ASP HA H 4.5423 0.002 1 160 17 17 ASP HB2 H 2.7507 0.003 2 161 17 17 ASP C C 176.7858 0.008 1 162 17 17 ASP CA C 54.7914 0.116 1 163 17 17 ASP CB C 41.3349 0.081 1 164 17 17 ASP N N 118.9147 0.002 1 165 18 18 GLY H H 7.7495 0.001 1 166 18 18 GLY HA2 H 3.5185 0.003 2 167 18 18 GLY HA3 H 4.0126 0.002 2 168 18 18 GLY C C 174.5177 0 1 169 18 18 GLY CA C 45.4976 0.058 1 170 18 18 GLY N N 107.4168 0.008 1 171 19 19 VAL H H 7.5749 0.001 1 172 19 19 VAL HA H 4.074 0.002 1 173 19 19 VAL HB H 1.6886 0.003 1 174 19 19 VAL HG1 H 0.9749 0.003 2 175 19 19 VAL HG2 H 0.9785 0 2 176 19 19 VAL C C 174.3344 0 1 177 19 19 VAL CA C 60.8932 0.03 1 178 19 19 VAL CB C 32.1805 0.022 1 179 19 19 VAL CG1 C 21.8455 0 2 180 19 19 VAL CG2 C 22.7831 0 2 181 19 19 VAL N N 123.5186 0.002 1 182 20 20 PRO HA H 4.3698 0.002 1 183 20 20 PRO HB2 H 2.2444 0.004 2 184 20 20 PRO HB3 H 1.846 0.006 2 185 20 20 PRO HG2 H 1.9975 0.003 2 186 20 20 PRO HG3 H 1.9121 0.004 2 187 20 20 PRO HD2 H 3.6144 0.005 2 188 20 20 PRO HD3 H 3.8309 0.005 2 189 20 20 PRO C C 178.5071 0 1 190 20 20 PRO CA C 62.7945 0.023 1 191 20 20 PRO CB C 32.477 0.018 1 192 20 20 PRO CG C 28.093 0.009 1 193 20 20 PRO CD C 50.5974 0 1 194 21 21 VAL H H 8.9176 0.001 1 195 21 21 VAL HA H 3.4217 0.005 1 196 21 21 VAL HB H 1.9954 0.004 1 197 21 21 VAL HG1 H 1.066 0.003 2 198 21 21 VAL HG2 H 0.6556 0.003 2 199 21 21 VAL C C 177.2645 0.009 1 200 21 21 VAL CA C 68.0986 0.011 1 201 21 21 VAL CB C 31.2466 0.043 1 202 21 21 VAL CG1 C 22.7734 0.019 2 203 21 21 VAL CG2 C 20.9429 0.07 2 204 21 21 VAL N N 123.1546 0.023 1 205 22 22 LYS H H 8.9919 0.001 1 206 22 22 LYS HA H 4.1235 0.004 1 207 22 22 LYS HB2 H 1.7758 0.001 2 208 22 22 LYS HB3 H 1.8762 0.003 2 209 22 22 LYS HG2 H 1.5405 0 2 210 22 22 LYS HG3 H 1.4405 0 2 211 22 22 LYS HD2 H 1.7066 0.005 2 212 22 22 LYS HD3 H 1.7305 0.003 2 213 22 22 LYS HE2 H 3.0004 0 2 214 22 22 LYS C C 178.8067 0.009 1 215 22 22 LYS CA C 59.9737 0.011 1 216 22 22 LYS CB C 32.4953 0.026 1 217 22 22 LYS CG C 25.1181 0 1 218 22 22 LYS CD C 29.6459 0.031 1 219 22 22 LYS CE C 42.1125 0 1 220 22 22 LYS N N 118.0239 0.006 1 221 23 23 GLU H H 7.1778 0.001 1 222 23 23 GLU HA H 4.2783 0.003 1 223 23 23 GLU HB2 H 2.0218 0 2 224 23 23 GLU HB3 H 1.834 0 2 225 23 23 GLU HG2 H 2.2372 0.006 2 226 23 23 GLU HG3 H 2.036 0.005 2 227 23 23 GLU C C 178.1377 0.003 1 228 23 23 GLU CA C 57.7211 0.056 1 229 23 23 GLU CB C 29.6772 0.032 1 230 23 23 GLU CG C 35.9176 0.017 1 231 23 23 GLU N N 118.5328 0.004 1 232 24 24 ILE H H 8.4016 0.001 1 233 24 24 ILE HA H 3.409 0.004 1 234 24 24 ILE HB H 2.0861 0.003 1 235 24 24 ILE HG12 H 0.6668 0.005 2 236 24 24 ILE HG13 H 1.8864 0.004 2 237 24 24 ILE HG2 H 0.8638 0.002 2 238 24 24 ILE HD1 H 0.937 0.002 2 239 24 24 ILE C C 179.7032 0.001 1 240 24 24 ILE CA C 66.4709 0.076 1 241 24 24 ILE CB C 37.4722 0.01 1 242 24 24 ILE CG1 C 28.4151 0.021 1 243 24 24 ILE CG2 C 18.7025 0.04 1 244 24 24 ILE CD1 C 12.7917 0.023 1 245 24 24 ILE N N 122.3404 0.013 1 246 25 25 ALA H H 8.1578 0.001 1 247 25 25 ALA HA H 3.5537 0.003 1 248 25 25 ALA HB H 1.381 0.008 2 249 25 25 ALA C C 177.9859 0.002 1 250 25 25 ALA CA C 56.3156 0.068 1 251 25 25 ALA CB C 17.5551 0.062 1 252 25 25 ALA N N 123.6863 0.008 1 253 26 26 LYS H H 7.3254 0.001 1 254 26 26 LYS HA H 4.0549 0.002 1 255 26 26 LYS HB2 H 1.9592 0.005 2 256 26 26 LYS HB3 H 1.9033 0.001 2 257 26 26 LYS HG2 H 1.4083 0.001 2 258 26 26 LYS HG3 H 1.5354 0.002 2 259 26 26 LYS HD2 H 1.7125 0 2 260 26 26 LYS HE2 H 2.9254 0 2 261 26 26 LYS HE3 H 2.9595 0.003 2 262 26 26 LYS C C 180.277 0.009 1 263 26 26 LYS CA C 59.6086 0.053 1 264 26 26 LYS CB C 32.8171 0.044 1 265 26 26 LYS CG C 24.6484 0.032 1 266 26 26 LYS CD C 29.1711 0 1 267 26 26 LYS CE C 42.1477 0.012 1 268 26 26 LYS N N 117.2615 0.005 1 269 27 27 ARG H H 8.6643 0.001 1 270 27 27 ARG HA H 4.0942 0.006 1 271 27 27 ARG HB2 H 1.9193 0.004 2 272 27 27 ARG HB3 H 1.6748 0.003 2 273 27 27 ARG HG2 H 1.9156 0.005 2 274 27 27 ARG HG3 H 1.7537 0.003 2 275 27 27 ARG HD2 H 3.037 0.002 2 276 27 27 ARG HD3 H 3.1449 0.003 2 277 27 27 ARG C C 177.1237 0.003 1 278 27 27 ARG CA C 58.4634 0.06 1 279 27 27 ARG CB C 30.878 0.05 1 280 27 27 ARG CG C 27.7829 0.002 1 281 27 27 ARG CD C 43.7425 0.05 1 282 27 27 ARG N N 116.4599 0.005 1 283 28 28 SER H H 7.8878 0.001 1 284 28 28 SER HA H 4.4939 0.002 1 285 28 28 SER HB2 H 3.8711 0.004 2 286 28 28 SER HB3 H 3.9516 0.001 2 287 28 28 SER C C 172.859 0.022 1 288 28 28 SER CA C 57.8604 0.057 1 289 28 28 SER CB C 65.024 0.04 1 290 28 28 SER N N 110.5675 0.007 1 291 29 29 ASN H H 7.6874 0.001 1 292 29 29 ASN HA H 4.3453 0.004 1 293 29 29 ASN HB2 H 2.6935 0.003 2 294 29 29 ASN HB3 H 3.1061 0.003 2 295 29 29 ASN C C 173.135 0.018 1 296 29 29 ASN CA C 54.3793 0.034 1 297 29 29 ASN CB C 37.1566 0.016 1 298 29 29 ASN N N 118.3532 0.004 1 299 30 30 ASN H H 8.3663 0.001 1 300 30 30 ASN HA H 5.1771 0.005 1 301 30 30 ASN HB2 H 2.1901 0.003 2 302 30 30 ASN HB3 H 2.5688 0.001 2 303 30 30 ASN C C 174.6894 0.013 1 304 30 30 ASN CA C 51.804 0.039 1 305 30 30 ASN CB C 44.4172 0.087 1 306 30 30 ASN N N 115.8459 0.011 1 307 31 31 SER H H 8.7038 0.001 1 308 31 31 SER HA H 4.4804 0.004 1 309 31 31 SER HB2 H 4.0041 0.007 2 310 31 31 SER HB3 H 4.2786 0.008 2 311 31 31 SER C C 175.6704 0 1 312 31 31 SER CA C 56.8495 0.003 1 313 31 31 SER CB C 64.6887 0.062 1 314 31 31 SER N N 113.9687 0.008 1 315 32 32 MET HA H 3.8765 0.001 1 316 32 32 MET HB2 H 1.942 0.006 2 317 32 32 MET HB3 H 2.0742 0.003 2 318 32 32 MET HG2 H 2.4246 0.006 2 319 32 32 MET HG3 H 2.6175 0.004 2 320 32 32 MET C C 177.9431 0.003 1 321 32 32 MET CA C 58.4544 0.054 1 322 32 32 MET CB C 31.2391 0.04 1 323 32 32 MET CG C 32.4769 0.017 1 324 33 33 SER H H 8.439 0.001 1 325 33 33 SER HA H 4.272 0.002 1 326 33 33 SER HB2 H 3.9343 0.002 2 327 33 33 SER HB3 H 3.8966 0.006 2 328 33 33 SER C C 177.3662 0.021 1 329 33 33 SER CA C 61.6993 0.013 1 330 33 33 SER CB C 62.3006 0.036 1 331 33 33 SER N N 112.4559 0.009 1 332 34 34 THR H H 7.8635 0.001 1 333 34 34 THR HA H 3.8137 0.004 1 334 34 34 THR HB H 4.1941 0.003 1 335 34 34 THR HG2 H 1.0595 0.003 2 336 34 34 THR C C 176.2541 0.001 1 337 34 34 THR CA C 66.6067 0.077 1 338 34 34 THR CB C 68.2247 0.048 1 339 34 34 THR CG2 C 21.9623 0 1 340 34 34 THR N N 119.8064 0.018 1 341 35 35 VAL H H 7.8128 0.003 1 342 35 35 VAL HA H 3.3788 0.004 1 343 35 35 VAL HB H 2.0019 0.006 1 344 35 35 VAL HG1 H 0.7635 0.006 2 345 35 35 VAL HG2 H 0.8666 0.004 2 346 35 35 VAL C C 177.4662 0.001 1 347 35 35 VAL CA C 67.6842 0.056 1 348 35 35 VAL CB C 30.7551 0.044 1 349 35 35 VAL CG1 C 22.013 0.022 2 350 35 35 VAL CG2 C 22.9647 0.051 2 351 35 35 VAL N N 122.1453 0.024 1 352 36 36 TYR H H 8.6409 0.001 1 353 36 36 TYR HA H 4.2711 0.002 1 354 36 36 TYR HB2 H 2.9592 0.005 2 355 36 36 TYR HB3 H 3.1331 0.002 2 356 36 36 TYR HD1 H 7.0912 0 2 357 36 36 TYR HD2 H 7.0912 0 2 358 36 36 TYR C C 179.5659 0.023 1 359 36 36 TYR CA C 62.4467 0.062 1 360 36 36 TYR CB C 37.1774 0.026 1 361 36 36 TYR N N 118.541 0.008 1 362 37 37 LYS H H 8.0323 0.001 1 363 37 37 LYS HA H 4.1356 0.002 1 364 37 37 LYS HB2 H 1.8768 0 2 365 37 37 LYS HB3 H 1.9662 0 2 366 37 37 LYS C C 179.2505 0.005 1 367 37 37 LYS CA C 59.2648 0.045 1 368 37 37 LYS CB C 32.2554 0.069 1 369 37 37 LYS CG C 25.3254 0 1 370 37 37 LYS CD C 28.9199 0 1 371 37 37 LYS CE C 42.3253 0 1 372 37 37 LYS N N 119.9743 0.005 1 373 38 38 ALA H H 8.4249 0.001 1 374 38 38 ALA HA H 3.9442 0.005 1 375 38 38 ALA HB H 1.4333 0.004 2 376 38 38 ALA C C 179.344 0.024 1 377 38 38 ALA CA C 55.0839 0.033 1 378 38 38 ALA CB C 18.1907 0.046 1 379 38 38 ALA N N 123.7082 0.006 1 380 39 39 LEU H H 8.5202 0.001 1 381 39 39 LEU HA H 3.7417 0.003 1 382 39 39 LEU HB2 H 0.9815 0.003 2 383 39 39 LEU HB3 H 1.9261 0.003 2 384 39 39 LEU HG H 1.6607 0.006 1 385 39 39 LEU HD1 H 0.1278 0.005 2 386 39 39 LEU HD2 H 0.6421 0.005 2 387 39 39 LEU C C 178.9614 0.028 1 388 39 39 LEU CA C 58.2215 0.04 1 389 39 39 LEU CB C 41.3634 0.026 1 390 39 39 LEU CG C 26.3844 0.016 1 391 39 39 LEU CD1 C 22.9466 0.016 2 392 39 39 LEU CD2 C 26.3771 0 2 393 39 39 LEU N N 117.6323 0.002 1 394 40 40 GLU H H 7.8839 0.001 1 395 40 40 GLU HA H 3.9572 0.002 1 396 40 40 GLU HB2 H 2.1176 0.003 2 397 40 40 GLU HB3 H 2.1925 0.003 2 398 40 40 GLU HG2 H 2.1956 0.003 2 399 40 40 GLU HG3 H 2.4528 0.001 2 400 40 40 GLU C C 179.5789 0 1 401 40 40 GLU CA C 59.743 0.053 1 402 40 40 GLU CB C 29.7707 0.046 1 403 40 40 GLU CG C 36.6622 0.063 1 404 40 40 GLU N N 119.1213 0.006 1 405 41 41 LYS H H 7.867 0.001 1 406 41 41 LYS HA H 4.1236 0.005 1 407 41 41 LYS HB2 H 1.9098 0.004 2 408 41 41 LYS HB3 H 1.774 0.004 2 409 41 41 LYS HG2 H 1.4675 0.006 2 410 41 41 LYS HG3 H 1.5369 0.005 2 411 41 41 LYS HD2 H 1.6184 0.003 2 412 41 41 LYS HD3 H 1.6884 0.007 2 413 41 41 LYS HE2 H 2.9275 0.001 2 414 41 41 LYS HE3 H 2.904 0.002 2 415 41 41 LYS C C 178.6057 0.007 1 416 41 41 LYS CA C 59.2703 0.111 1 417 41 41 LYS CB C 32.2078 0.102 1 418 41 41 LYS CG C 25.1221 0.017 1 419 41 41 LYS CD C 29.205 0.021 1 420 41 41 LYS CE C 42.2517 0.09 1 421 41 41 LYS N N 121.66 0.01 1 422 42 42 LEU H H 8.7879 0.001 1 423 42 42 LEU HA H 3.8927 0.003 1 424 42 42 LEU HB2 H 1.0962 0.004 2 425 42 42 LEU HB3 H 1.9117 0.004 2 426 42 42 LEU HG H 1.8672 0.007 1 427 42 42 LEU HD1 H 0.8392 0.006 2 428 42 42 LEU HD2 H 0.7259 0.004 2 429 42 42 LEU C C 179.6993 0.006 1 430 42 42 LEU CA C 57.9654 0.037 1 431 42 42 LEU CB C 42.9512 0.024 1 432 42 42 LEU CG C 27.026 0.053 1 433 42 42 LEU CD1 C 23.5911 0.065 2 434 42 42 LEU CD2 C 25.1505 0.057 2 435 42 42 LEU N N 119.0199 0.005 1 436 43 43 GLU H H 8.3924 0.015 1 437 43 43 GLU HA H 4.155 0.003 1 438 43 43 GLU HB2 H 2.0923 0.003 2 439 43 43 GLU HB3 H 1.9442 0.003 2 440 43 43 GLU HG2 H 2.3456 0.002 2 441 43 43 GLU HG3 H 2.1863 0.002 2 442 43 43 GLU C C 180.4151 0.035 1 443 43 43 GLU CA C 59.4537 0.058 1 444 43 43 GLU CB C 29.816 0.019 1 445 43 43 GLU CG C 36.688 0.007 1 446 43 43 GLU N N 121.204 0.064 1 447 44 44 ALA H H 8.0964 0.001 1 448 44 44 ALA HA H 4.1625 0.001 1 449 44 44 ALA HB H 1.5728 0.001 2 450 44 44 ALA C C 179.9313 0.004 1 451 44 44 ALA CA C 55.1913 0.051 1 452 44 44 ALA CB C 17.9147 0.026 1 453 44 44 ALA N N 125.1261 0.004 1 454 45 45 MET H H 7.9568 0.001 1 455 45 45 MET HA H 4.3343 0.003 1 456 45 45 MET HB2 H 2.3517 0.003 2 457 45 45 MET HB3 H 1.9548 0.003 2 458 45 45 MET HG2 H 2.5565 0.003 2 459 45 45 MET HG3 H 2.865 0.002 2 460 45 45 MET C C 176.3966 0.001 1 461 45 45 MET CA C 56.3656 0.012 1 462 45 45 MET CB C 35.1653 0.062 1 463 45 45 MET CG C 32.3124 0.008 1 464 45 45 MET N N 113.9938 0.008 1 465 46 46 GLY H H 8.0031 0.001 1 466 46 46 GLY HA2 H 3.9852 0.001 2 467 46 46 GLY HA3 H 4.1288 0.001 2 468 46 46 GLY C C 175.1493 0 1 469 46 46 GLY CA C 45.7256 0.03 1 470 46 46 GLY N N 107.9732 0.006 1 471 47 47 ARG H H 8.1445 0.001 1 472 47 47 ARG HA H 4.1022 0.006 1 473 47 47 ARG HB2 H 1.4895 0.005 2 474 47 47 ARG HB3 H 2.2043 0.005 2 475 47 47 ARG HG2 H 1.704 0.007 2 476 47 47 ARG HG3 H 1.6173 0.009 2 477 47 47 ARG HD2 H 3.3813 0.003 2 478 47 47 ARG HD3 H 3.0252 0.005 2 479 47 47 ARG C C 176.0018 0.002 1 480 47 47 ARG CA C 57.9047 0.042 1 481 47 47 ARG CB C 32.6196 0.017 1 482 47 47 ARG CG C 27.6211 0.023 1 483 47 47 ARG CD C 43.5591 0.022 1 484 47 47 ARG N N 117.9494 0.003 1 485 48 48 ILE H H 6.8141 0.001 1 486 48 48 ILE HA H 4.6267 0.002 1 487 48 48 ILE HB H 1.8444 0.003 1 488 48 48 ILE HG12 H 0.5036 0.002 2 489 48 48 ILE HG13 H 0.9238 0.005 2 490 48 48 ILE HG2 H 0.3234 0.002 2 491 48 48 ILE HD1 H 0.7781 0.002 2 492 48 48 ILE C C 174.2421 0.008 1 493 48 48 ILE CA C 58.5968 0.039 1 494 48 48 ILE CB C 41.9767 0.027 1 495 48 48 ILE CG1 C 24.82 0.012 1 496 48 48 ILE CG2 C 14.176 0.029 1 497 48 48 ILE CD1 C 18.58 0.036 1 498 48 48 ILE N N 107.1464 0.005 1 499 49 49 LYS H H 8.6317 0.011 1 500 49 49 LYS HA H 4.4432 0.003 1 501 49 49 LYS HB2 H 1.6797 0.005 2 502 49 49 LYS HB3 H 1.7773 0.002 2 503 49 49 LYS HG2 H 1.4233 0.004 2 504 49 49 LYS HG3 H 1.3846 0.003 2 505 49 49 LYS HE2 H 2.9615 0.002 2 506 49 49 LYS C C 176.1944 0.002 1 507 49 49 LYS CA C 55.4285 0.097 1 508 49 49 LYS CB C 33.8679 0.018 1 509 49 49 LYS CG C 24.8026 0.034 1 510 49 49 LYS CD C 29.0777 0 1 511 49 49 LYS CE C 42.3151 0.001 1 512 49 49 LYS N N 121.7309 0.077 1 513 50 50 ARG H H 8.7195 0.001 1 514 50 50 ARG HA H 4.289 0.005 1 515 50 50 ARG HB2 H 1.7515 0.002 2 516 50 50 ARG HB3 H 1.8315 0 2 517 50 50 ARG HG2 H 1.6785 0.003 2 518 50 50 ARG HG3 H 1.6291 0.001 2 519 50 50 ARG C C 176.6875 0.063 1 520 50 50 ARG CA C 56.56 0.015 1 521 50 50 ARG CB C 30.8695 0.034 1 522 50 50 ARG CG C 27.1917 0.067 1 523 50 50 ARG CD C 43.0691 0 1 524 50 50 ARG N N 123.9814 0.006 1 525 51 51 ARG H H 8.534 0.001 1 526 51 51 ARG C C 176.4286 0 1 527 51 51 ARG CA C 56.5435 0 1 528 51 51 ARG CB C 31.1119 0 1 529 51 51 ARG N N 124.0216 0 1 530 61 61 LEU H H 8.4448 0.011 1 531 61 61 LEU HA H 4.6083 0.003 1 532 61 61 LEU HB2 H 1.7147 0.007 2 533 61 61 LEU HB3 H 1.3851 0.007 2 534 61 61 LEU HG H 1.6745 0.001 1 535 61 61 LEU HD1 H 0.737 0.006 2 536 61 61 LEU HD2 H 0.8819 0.002 2 537 61 61 LEU C C 177.4687 0.015 1 538 61 61 LEU CA C 54.7969 0.047 1 539 61 61 LEU CB C 43.245 0.038 1 540 61 61 LEU CG C 27.3305 0 1 541 61 61 LEU CD1 C 24.2053 0 2 542 61 61 LEU CD2 C 26.57 0 2 543 61 61 LEU N N 124.7599 0.14 1 544 62 62 THR H H 9.1217 0.006 1 545 62 62 THR HA H 4.4722 0.005 1 546 62 62 THR HB H 4.8236 0.001 1 547 62 62 THR HG2 H 1.3369 0 2 548 62 62 THR C C 175.1811 0.019 1 549 62 62 THR CA C 60.3848 0.044 1 550 62 62 THR CB C 71.3824 0.023 1 551 62 62 THR N N 115.1793 0.173 1 552 63 63 GLU H H 9.0554 0.004 1 553 63 63 GLU HA H 3.9876 0 1 554 63 63 GLU C C 179.5072 0.017 1 555 63 63 GLU CA C 60.1544 0.11 1 556 63 63 GLU CB C 28.981 0.016 1 557 63 63 GLU N N 120.1586 0.098 1 558 64 64 GLU H H 8.7256 0.007 1 559 64 64 GLU HA H 4.1212 0.002 1 560 64 64 GLU HB2 H 2.0944 0.006 2 561 64 64 GLU HB3 H 1.9556 0.003 2 562 64 64 GLU HG2 H 2.3713 0.006 2 563 64 64 GLU HG3 H 2.2945 0.004 2 564 64 64 GLU C C 179.3815 0.014 1 565 64 64 GLU CA C 59.8974 0.046 1 566 64 64 GLU CB C 29.1765 0.066 1 567 64 64 GLU CG C 37.1957 0 1 568 64 64 GLU N N 119.6318 0.128 1 569 65 65 GLU H H 7.9328 0.003 1 570 65 65 GLU HA H 3.9217 0.004 1 571 65 65 GLU HB2 H 1.7636 0.004 2 572 65 65 GLU HB3 H 2.4402 0.015 2 573 65 65 GLU HG2 H 2.4826 0.005 2 574 65 65 GLU HG3 H 2.14 0.004 2 575 65 65 GLU C C 178.9267 0.009 1 576 65 65 GLU CA C 60.0914 0.088 1 577 65 65 GLU CB C 30.7536 0.023 1 578 65 65 GLU CG C 38.4614 0.029 1 579 65 65 GLU N N 121.3811 0.117 1 580 66 66 LEU H H 8.4089 0.01 1 581 66 66 LEU HA H 3.8822 0.004 1 582 66 66 LEU HB2 H 1.4996 0.006 2 583 66 66 LEU HB3 H 1.9581 0.005 2 584 66 66 LEU HG H 1.6885 0.002 1 585 66 66 LEU HD2 H 0.8443 0.003 2 586 66 66 LEU C C 178.168 0.017 1 587 66 66 LEU CA C 58.612 0.071 1 588 66 66 LEU CB C 41.6965 0.092 1 589 66 66 LEU CD2 C 25.6325 0 2 590 66 66 LEU N N 118.7304 0.131 1 591 67 67 ALA H H 7.9543 0.004 1 592 67 67 ALA HA H 4.1015 0.003 1 593 67 67 ALA HB H 1.5478 0.002 2 594 67 67 ALA C C 180.6553 0.007 1 595 67 67 ALA CA C 55.2576 0.016 1 596 67 67 ALA CB C 17.8101 0.015 1 597 67 67 ALA N N 120.2153 0.11 1 598 68 68 THR H H 8.081 0.005 1 599 68 68 THR HA H 3.9747 0.004 1 600 68 68 THR HB H 4.3553 0.004 1 601 68 68 THR HG2 H 1.2232 0.006 2 602 68 68 THR C C 175.5246 0.024 1 603 68 68 THR CA C 66.9628 0.143 1 604 68 68 THR CB C 68.6315 0.159 1 605 68 68 THR CG2 C 21.6418 0 1 606 68 68 THR N N 117.8672 0.139 1 607 69 69 ILE H H 8.51 0.004 1 608 69 69 ILE HA H 3.3727 0.001 1 609 69 69 ILE HB H 1.9138 0.004 1 610 69 69 ILE HG12 H 1.9028 0.002 2 611 69 69 ILE HG13 H 0.6744 0.003 2 612 69 69 ILE HG2 H 0.716 0.005 2 613 69 69 ILE HD1 H 0.6475 0.004 2 614 69 69 ILE C C 176.3742 0.027 1 615 69 69 ILE CA C 66.6637 0.066 1 616 69 69 ILE CB C 37.9331 0.033 1 617 69 69 ILE CG1 C 30.1432 0 1 618 69 69 ILE CG2 C 16.9867 0 1 619 69 69 ILE CD1 C 15.1423 0 1 620 69 69 ILE N N 121.638 0.145 1 621 70 70 ARG H H 7.9521 0.006 1 622 70 70 ARG HA H 3.6871 0.004 1 623 70 70 ARG HB2 H 1.8638 0.002 2 624 70 70 ARG HB3 H 2.0526 0.003 2 625 70 70 ARG HG2 H 1.643 0.003 2 626 70 70 ARG HG3 H 1.6075 0.011 2 627 70 70 ARG HD2 H 3.3179 0.002 2 628 70 70 ARG HD3 H 3.2584 0.001 2 629 70 70 ARG C C 176.9028 0.013 1 630 70 70 ARG CA C 60.0889 0.034 1 631 70 70 ARG CB C 30.1451 0.063 1 632 70 70 ARG CG C 27.8922 0 1 633 70 70 ARG CD C 43.5182 0 1 634 70 70 ARG N N 117.6735 0.143 1 635 71 71 GLU H H 7.9814 0.019 1 636 71 71 GLU C C 179.5644 0 1 637 71 71 GLU CA C 59.3676 0.013 1 638 71 71 GLU CB C 29.613 0.041 1 639 71 71 GLU CG C 35.9066 0 1 640 71 71 GLU N N 117.0654 0.114 1 641 72 72 LEU H H 8.5762 0.003 1 642 72 72 LEU HA H 3.9983 0.003 1 643 72 72 LEU HB2 H 1.8548 0.008 2 644 72 72 LEU HB3 H 1.1937 0.008 2 645 72 72 LEU HG H 1.9856 0.004 1 646 72 72 LEU HD1 H 0.7417 0.002 2 647 72 72 LEU HD2 H 0.8359 0.004 2 648 72 72 LEU C C 179.2891 0.025 1 649 72 72 LEU CA C 57.6629 0.036 1 650 72 72 LEU CB C 42.3801 0.083 1 651 72 72 LEU CG C 26.9461 0 1 652 72 72 LEU CD1 C 26.393 0 2 653 72 72 LEU CD2 C 22.0177 0 2 654 72 72 LEU N N 117.5039 0.119 1 655 73 73 TYR H H 8.7076 0.014 1 656 73 73 TYR HA H 4.2227 0.001 1 657 73 73 TYR HB2 H 2.9393 0.002 2 658 73 73 TYR HB3 H 2.9883 0.003 2 659 73 73 TYR HD1 H 6.8647 0.001 2 660 73 73 TYR HD2 H 6.8647 0.001 2 661 73 73 TYR HE1 H 7.1566 0.003 2 662 73 73 TYR HE2 H 7.1566 0.003 2 663 73 73 TYR C C 180.5112 0.029 1 664 73 73 TYR CA C 62.0193 0.017 1 665 73 73 TYR CB C 38.8162 0.095 1 666 73 73 TYR CD1 C 133.1805 0 2 667 73 73 TYR CD2 C 133.1805 0 2 668 73 73 TYR CE1 C 118.4935 0.001 2 669 73 73 TYR CE2 C 118.4935 0.001 2 670 73 73 TYR N N 120.8345 0.155 1 671 74 74 LEU H H 8.5831 0.002 1 672 74 74 LEU HA H 4.0747 0.004 1 673 74 74 LEU HB2 H 1.5404 0.009 2 674 74 74 LEU HB3 H 2.0513 0.011 2 675 74 74 LEU HG H 2.0777 0.002 1 676 74 74 LEU HD1 H 0.9941 0.006 2 677 74 74 LEU HD2 H 0.9507 0.004 2 678 74 74 LEU C C 178.9302 0.016 1 679 74 74 LEU CA C 57.6736 0.123 1 680 74 74 LEU CB C 41.2024 0.043 1 681 74 74 LEU CG C 27.018 0 1 682 74 74 LEU CD1 C 22.3302 0 2 683 74 74 LEU CD2 C 25.7679 0 2 684 74 74 LEU N N 120.3325 0.137 1 685 75 75 LYS H H 7.5305 0.01 1 686 75 75 LYS HA H 4.3231 0.005 1 687 75 75 LYS HB2 H 1.9712 0.005 2 688 75 75 LYS HG2 H 1.6629 0.004 2 689 75 75 LYS HD2 H 1.675 0.008 2 690 75 75 LYS HE2 H 2.9864 0.008 2 691 75 75 LYS C C 176.7738 0.037 1 692 75 75 LYS CA C 56.7227 0.089 1 693 75 75 LYS CB C 32.7543 0.059 1 694 75 75 LYS CG C 25.3847 0.079 1 695 75 75 LYS CD C 29.5483 0.107 1 696 75 75 LYS CE C 41.2875 0 1 697 75 75 LYS N N 117.3208 0.149 1 698 76 76 GLY H H 7.6489 0.004 1 699 76 76 GLY HA2 H 3.5042 0.019 2 700 76 76 GLY HA3 H 4.2142 0.004 2 701 76 76 GLY C C 174.6603 0 1 702 76 76 GLY CA C 45.2054 0.032 1 703 76 76 GLY N N 106.636 0.099 1 704 77 77 ALA H H 7.8315 0.014 1 705 77 77 ALA HA H 4.4417 0.003 1 706 77 77 ALA HB H 1.2369 0.003 2 707 77 77 ALA C C 177.3798 0.009 1 708 77 77 ALA CA C 52.3018 0.039 1 709 77 77 ALA CB C 19.7875 0.043 1 710 77 77 ALA N N 123.7614 0.124 1 711 78 78 THR H H 8.3572 0.013 1 712 78 78 THR HA H 4.4784 0.001 1 713 78 78 THR HB H 4.7686 0.005 1 714 78 78 THR HG2 H 1.3829 0 2 715 78 78 THR C C 175.573 0.025 1 716 78 78 THR CA C 60.2018 0.037 1 717 78 78 THR CB C 71.1599 0.098 1 718 78 78 THR N N 110.5566 0.106 1 719 79 79 VAL H H 8.8673 0.005 1 720 79 79 VAL HA H 3.3748 0.001 1 721 79 79 VAL HB H 1.9274 0.003 1 722 79 79 VAL HG1 H 0.8312 0.008 2 723 79 79 VAL HG2 H 0.4572 0.006 2 724 79 79 VAL C C 177.0029 0.026 1 725 79 79 VAL CA C 67.8718 0.066 1 726 79 79 VAL CB C 30.4557 0 1 727 79 79 VAL CG1 C 23.2678 0 2 728 79 79 VAL CG2 C 20.4551 0 2 729 79 79 VAL N N 120.2793 0.124 1 730 80 80 TYR H H 8.0952 0.004 1 731 80 80 TYR HA H 4.0692 0.004 1 732 80 80 TYR HB2 H 2.9133 0.005 2 733 80 80 TYR HB3 H 3.2028 0.002 2 734 80 80 TYR HD1 H 7.1561 0.002 2 735 80 80 TYR HD2 H 7.1561 0.002 2 736 80 80 TYR HE1 H 6.8569 0.001 2 737 80 80 TYR HE2 H 6.8569 0.001 2 738 80 80 TYR C C 177.3718 0.002 1 739 80 80 TYR CA C 61.3231 0.073 1 740 80 80 TYR CB C 38.2897 0.038 1 741 80 80 TYR CD1 C 133.1805 0 2 742 80 80 TYR CD2 C 133.1805 0 2 743 80 80 TYR CE1 C 118.0472 0 2 744 80 80 TYR CE2 C 118.0472 0 2 745 80 80 TYR N N 117.9043 0.165 1 746 81 81 GLU H H 7.7466 0.005 1 747 81 81 GLU HA H 3.8639 0.002 1 748 81 81 GLU HB2 H 2.3794 0.002 2 749 81 81 GLU HB3 H 2.0194 0.003 2 750 81 81 GLU HG2 H 2.4322 0.001 2 751 81 81 GLU HG3 H 2.3961 0.001 2 752 81 81 GLU C C 179.5528 0.004 1 753 81 81 GLU CA C 58.8687 0.034 1 754 81 81 GLU CB C 29.8339 0.074 1 755 81 81 GLU CG C 36.8831 0 1 756 81 81 GLU N N 119.5617 0.172 1 757 82 82 ILE H H 8.6027 0.003 1 758 82 82 ILE HA H 3.3863 0.009 1 759 82 82 ILE HB H 1.8097 0.005 1 760 82 82 ILE HG12 H 0.7782 0.003 2 761 82 82 ILE HG13 H 2.0477 0.003 2 762 82 82 ILE HG2 H 0.8588 0.003 2 763 82 82 ILE HD1 H 0.8022 0.002 2 764 82 82 ILE C C 177.0901 0.024 1 765 82 82 ILE CA C 66.0602 0.053 1 766 82 82 ILE CB C 38.5548 0.053 1 767 82 82 ILE CG1 C 28.8931 0 1 768 82 82 ILE CG2 C 19.3821 0 1 769 82 82 ILE CD1 C 13.2672 0 1 770 82 82 ILE N N 120.8322 0.15 1 771 83 83 ALA H H 8.6313 0.003 1 772 83 83 ALA HA H 3.6255 0.013 1 773 83 83 ALA HB H 1.4963 0.004 2 774 83 83 ALA C C 179.5527 0.011 1 775 83 83 ALA CA C 56.1455 0.059 1 776 83 83 ALA CB C 18.0045 0.022 1 777 83 83 ALA N N 121.6114 0.161 1 778 84 84 ARG H H 7.8543 0.004 1 779 84 84 ARG HA H 3.9382 0.009 1 780 84 84 ARG HB2 H 1.6255 0.005 2 781 84 84 ARG HB3 H 1.8014 0.004 2 782 84 84 ARG HG2 H 1.5186 0.004 2 783 84 84 ARG HG3 H 1.4407 0.003 2 784 84 84 ARG HD2 H 2.9757 0.003 2 785 84 84 ARG HD3 H 3.0999 0.004 2 786 84 84 ARG C C 179.4188 0.031 1 787 84 84 ARG CA C 58.6094 0.04 1 788 84 84 ARG CB C 29.5431 0.077 1 789 84 84 ARG CG C 26.6851 0.058 1 790 84 84 ARG CD C 42.9565 0 1 791 84 84 ARG N N 116.3321 0.11 1 792 85 85 GLN H H 8.0702 0.005 1 793 85 85 GLN HA H 3.9917 0.003 1 794 85 85 GLN HB2 H 1.989 0.004 2 795 85 85 GLN HB3 H 2.1258 0.006 2 796 85 85 GLN HG2 H 2.2872 0.004 2 797 85 85 GLN HG3 H 2.4307 0.003 2 798 85 85 GLN C C 177.8232 0.015 1 799 85 85 GLN CA C 58.9383 0.038 1 800 85 85 GLN CB C 27.9584 0.008 1 801 85 85 GLN CG C 33.8777 0.05 1 802 85 85 GLN N N 119.0563 0.137 1 803 86 86 LEU H H 8.1201 0.005 1 804 86 86 LEU HA H 4.3441 0.031 1 805 86 86 LEU HB2 H 1.1161 0.185 2 806 86 86 LEU HB3 H 1.3814 0.124 2 807 86 86 LEU HG H 1.4586 0.004 1 808 86 86 LEU HD1 H 0.8494 0.006 2 809 86 86 LEU HD2 H 0.742 0.003 2 810 86 86 LEU C C 177.6666 0.031 1 811 86 86 LEU CA C 54.6889 0 1 812 86 86 LEU CB C 41.6509 0.08 1 813 86 86 LEU CG C 26.7055 0 1 814 86 86 LEU CD1 C 22.6428 0 2 815 86 86 LEU CD2 C 26.0805 0 2 816 86 86 LEU N N 116.864 0.158 1 817 87 87 GLY H H 8.0153 0.005 1 818 87 87 GLY HA2 H 3.8799 0.004 2 819 87 87 GLY HA3 H 3.9226 0.001 2 820 87 87 GLY C C 174.6086 0 1 821 87 87 GLY CA C 46.9225 0.017 1 822 87 87 GLY N N 110.7694 0.169 1 823 88 88 ARG H H 7.9084 0.008 1 824 88 88 ARG HA H 4.9031 0.005 1 825 88 88 ARG HB2 H 1.2443 0.004 2 826 88 88 ARG HB3 H 1.7876 0.005 2 827 88 88 ARG HG2 H 1.4008 0.007 2 828 88 88 ARG HG3 H 1.6562 0.005 2 829 88 88 ARG HD2 H 2.9969 0.006 2 830 88 88 ARG HD3 H 3.3194 0.004 2 831 88 88 ARG C C 182.4137 0 1 832 88 88 ARG CA C 51.0864 0 1 833 88 88 ARG CB C 33.8867 0.023 1 834 88 88 ARG CG C 26.7055 0 1 835 88 88 ARG CD C 43.269 0 1 836 88 88 ARG N N 116.8841 0.14 1 837 90 90 GLU CA C 61.276 0 1 838 91 91 SER H H 8.8071 0.011 1 839 91 91 SER HB2 H 4.2907 0.003 2 840 91 91 SER HB3 H 4.0019 0 2 841 91 91 SER C C 177.3292 0 1 842 91 91 SER CA C 61.3951 0 1 843 91 91 SER N N 112.2491 0.109 1 844 92 92 THR H H 7.3495 0.012 1 845 92 92 THR HA H 4.1589 0.016 1 846 92 92 THR HB H 4.222 0.002 1 847 92 92 THR HG2 H 1.2932 0.006 2 848 92 92 THR C C 175.4275 0.015 1 849 92 92 THR CA C 66.0311 0.043 1 850 92 92 THR CB C 68.5197 0.11 1 851 92 92 THR CG2 C 22.8198 0 1 852 92 92 THR N N 119.5993 0.157 1 853 93 93 ILE H H 7.4604 0.005 1 854 93 93 ILE HA H 3.6703 0.008 1 855 93 93 ILE HB H 2.2941 0.004 1 856 93 93 ILE HG12 H 1.8108 0.005 2 857 93 93 ILE HG13 H 0.9941 0.008 2 858 93 93 ILE HG2 H 0.8186 0.006 2 859 93 93 ILE HD1 H 0.4947 0.005 2 860 93 93 ILE C C 177.5597 0.009 1 861 93 93 ILE CA C 61.7078 0.012 1 862 93 93 ILE CB C 33.5547 0.052 1 863 93 93 ILE CG1 C 26.393 0 1 864 93 93 ILE CG2 C 18.2675 0 1 865 93 93 ILE CD1 C 9.0689 0 1 866 93 93 ILE N N 120.8474 0.143 1 867 94 94 TYR H H 8.6057 0.003 1 868 94 94 TYR HA H 4.0692 0.004 1 869 94 94 TYR HB2 H 3.074 0 2 870 94 94 TYR HB3 H 2.9194 0.005 2 871 94 94 TYR C C 178.4823 0 1 872 94 94 TYR CA C 63.2195 0.041 1 873 94 94 TYR CB C 37.937 0.031 1 874 94 94 TYR N N 118.9886 0.109 1 875 95 95 TYR H H 7.8286 0.012 1 876 95 95 TYR HA H 4.2286 0.002 1 877 95 95 TYR HB2 H 3.2118 0.002 2 878 95 95 TYR HB3 H 3.2632 0.001 2 879 95 95 TYR C C 177.3052 0.036 1 880 95 95 TYR CA C 61.3602 0.061 1 881 95 95 TYR CB C 37.6437 0 1 882 95 95 TYR N N 118.6124 0.124 1 883 96 96 ALA H H 8.1535 0.005 1 884 96 96 ALA HA H 3.705 0.003 1 885 96 96 ALA HB H 1.4899 0.001 2 886 96 96 ALA C C 178.8696 0.001 1 887 96 96 ALA CA C 54.8691 0.083 1 888 96 96 ALA CB C 19.2592 0.058 1 889 96 96 ALA N N 122.6105 0.137 1 890 97 97 LEU H H 8.3872 0.004 1 891 97 97 LEU HA H 3.7118 0 1 892 97 97 LEU HB2 H 1.7788 0 2 893 97 97 LEU HB3 H 1.0997 0 2 894 97 97 LEU HD2 H 0.4205 0 2 895 97 97 LEU C C 178.7947 0.012 1 896 97 97 LEU CA C 58.1346 0.032 1 897 97 97 LEU CB C 40.8737 0.024 1 898 97 97 LEU N N 116.1268 0.113 1 899 98 98 LYS H H 7.5557 0.01 1 900 98 98 LYS C C 180.5251 0.01 1 901 98 98 LYS CA C 59.028 0.024 1 902 98 98 LYS CB C 31.7175 0 1 903 98 98 LYS N N 118.4938 0.201 1 904 99 99 LYS H H 8.0376 0.002 1 905 99 99 LYS HA H 3.9049 0 1 906 99 99 LYS HB2 H 1.7834 0 2 907 99 99 LYS HB3 H 1.6129 0 2 908 99 99 LYS C C 178.7017 0.007 1 909 99 99 LYS CA C 58.6317 0.01 1 910 99 99 LYS CB C 31.69 0.037 1 911 99 99 LYS N N 122.5104 0.111 1 912 100 100 LEU H H 8.0611 0.005 1 913 100 100 LEU HA H 4.1539 0.003 1 914 100 100 LEU HB2 H 1.8037 0.009 2 915 100 100 LEU HB3 H 1.4691 0.006 2 916 100 100 LEU HD1 H 0.7511 0.001 2 917 100 100 LEU HD2 H 0.893 0.004 2 918 100 100 LEU C C 177.0441 0.011 1 919 100 100 LEU CA C 55.2285 0.223 1 920 100 100 LEU CB C 43.6236 0.075 1 921 100 100 LEU N N 117.0316 0.133 1 922 101 101 GLY H H 7.7889 0.005 1 923 101 101 GLY HA2 H 4.0009 0.003 2 924 101 101 GLY HA3 H 3.7768 0.002 2 925 101 101 GLY C C 174.4067 0 1 926 101 101 GLY CA C 46.0572 0.153 1 927 101 101 GLY N N 108.0084 0.122 1 928 102 102 LEU H H 7.7115 0.009 1 929 102 102 LEU HA H 4.3487 0 1 930 102 102 LEU C C 175.6482 0.031 1 931 102 102 LEU CA C 53.9652 0.049 1 932 102 102 LEU CB C 41.7053 0.014 1 933 102 102 LEU N N 120.0336 0.198 1 934 103 103 LYS H H 8.0488 0.008 1 935 103 103 LYS HA H 4.3045 0.003 1 936 103 103 LYS HG2 H 1.3535 0.002 2 937 103 103 LYS HG3 H 1.4463 0.002 2 938 103 103 LYS C C 176.1443 0.011 1 939 103 103 LYS CA C 55.8407 0.033 1 940 103 103 LYS CB C 33.3555 0.005 1 941 103 103 LYS CG C 24.6753 0 1 942 103 103 LYS N N 120.846 0.174 1 943 104 104 LEU H H 8.5365 0.011 1 944 104 104 LEU HA H 4.453 0.003 1 945 104 104 LEU HB2 H 1.6322 0.004 2 946 104 104 LEU HB3 H 1.5594 0.002 2 947 104 104 LEU HG H 1.6342 0.001 1 948 104 104 LEU HD1 H 0.8269 0.003 2 949 104 104 LEU HD2 H 0.896 0.002 2 950 104 104 LEU C C 176.8782 0.013 1 951 104 104 LEU CA C 54.8632 0.028 1 952 104 104 LEU CB C 42.601 0.095 1 953 104 104 LEU CG C 27.5076 0 1 954 104 104 LEU CD1 C 23.8928 0 2 955 104 104 LEU CD2 C 25.1429 0 2 956 104 104 LEU N N 125.7934 0.13 1 957 105 105 GLU H H 8.7306 0.015 1 958 105 105 GLU C C 176.0236 0 1 959 105 105 GLU CA C 56.1088 0.034 1 960 105 105 GLU CB C 30.5757 0 1 961 105 105 GLU N N 121.547 0.134 1 stop_ save_