data_18586 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of Miz-1 zinc fingers 8 to 10 ; _BMRB_accession_number 18586 _BMRB_flat_file_name bmr18586.str _Entry_type original _Submission_date 2012-07-10 _Accession_date 2012-07-10 _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 Bedard Mikael . . 2 Maltais Loika . . 3 Beaulieu Marie-Eve . . 4 Bernard David . . 5 Lavigne Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 414 "13C chemical shifts" 316 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-07-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure note: solution structure of human Miz-1 zinc fingers 8 to 10.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22986688 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bedard Mikael . . 2 Maltais Loika . . 3 Beaulieu Marie-Eve . . 4 Bilodeau Josee . . 5 Bernard David . . 6 Lavigne Pierre . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 54 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 317 _Page_last 323 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Miz8-10 $Miz8-10 'ZINC ION' $entity_ZN stop_ _System_molecular_weight 9512.0695 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Miz8-10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Miz8-10 _Molecular_mass 9512.0695 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MKPYVCIHCQRQFADPGALQ RHVRIHTGEKPCQCVMCGKA FTQASSLIAHVRQHTGEKPY VCERCGKRFVQSSQLANHIR HHD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 PRO 4 TYR 5 VAL 6 CYS 7 ILE 8 HIS 9 CYS 10 GLN 11 ARG 12 GLN 13 PHE 14 ALA 15 ASP 16 PRO 17 GLY 18 ALA 19 LEU 20 GLN 21 ARG 22 HIS 23 VAL 24 ARG 25 ILE 26 HIS 27 THR 28 GLY 29 GLU 30 LYS 31 PRO 32 CYS 33 GLN 34 CYS 35 VAL 36 MET 37 CYS 38 GLY 39 LYS 40 ALA 41 PHE 42 THR 43 GLN 44 ALA 45 SER 46 SER 47 LEU 48 ILE 49 ALA 50 HIS 51 VAL 52 ARG 53 GLN 54 HIS 55 THR 56 GLY 57 GLU 58 LYS 59 PRO 60 TYR 61 VAL 62 CYS 63 GLU 64 ARG 65 CYS 66 GLY 67 LYS 68 ARG 69 PHE 70 VAL 71 GLN 72 SER 73 SER 74 GLN 75 LEU 76 ALA 77 ASN 78 HIS 79 ILE 80 ARG 81 HIS 82 HIS 83 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q13105 Q13105 . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Miz8-10 Human 9606 Eukaryota Metazoa Homo sapiens ZBTB17 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 _Details $Miz8-10 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 star (DE3)' pET-3a ; Total Miz8-10 sequence: MKPYVCIHCQRQFADPGALQRHVRIHTGEKPCQCVMCGKAFTQASSLIAHVRQHTGEKPYVCERCGKRFVQSSQLANHIRHHD ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-Miz8-10 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Miz8-10 . mM 0.75 1.00 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Nilges, Rieping, Habeck, Bardiaux, Bernard and Malliavin' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assigment' 'data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.4 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample-Miz8-10 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample-Miz8-10 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample-Miz8-10 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample-Miz8-10 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample-Miz8-10 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample-Miz8-10 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample-Miz8-10 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample-Miz8-10 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample-Miz8-10 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample-Miz8-10 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample-Miz8-10 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample-Miz8-10 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.05 . M 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 water H 1 protons ppm 4.66 internal indirect . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNHA' stop_ loop_ _Sample_label $sample-Miz8-10 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Miz8-10 _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 3 3 PRO HA H 4.187 0.013 1 2 3 3 PRO HB2 H 1.233 0.003 2 3 3 3 PRO HB3 H 1.904 0.011 2 4 3 3 PRO HG2 H 1.551 0.009 2 5 3 3 PRO HG3 H 1.743 0.028 2 6 3 3 PRO HD2 H 3.596 0.006 2 7 3 3 PRO HD3 H 3.667 0.022 2 8 3 3 PRO C C 176.021 0.2 1 9 3 3 PRO CA C 63.467 0.033 1 10 3 3 PRO CB C 32.306 0.069 1 11 3 3 PRO CG C 26.582 0.016 1 12 3 3 PRO CD C 49.929 0.034 1 13 4 4 TYR H H 7.733 0.008 1 14 4 4 TYR HA H 4.500 0.011 1 15 4 4 TYR HB2 H 2.734 0.011 2 16 4 4 TYR HB3 H 2.861 0.004 2 17 4 4 TYR HD1 H 6.878 0.009 3 18 4 4 TYR HD2 H 6.878 0.009 3 19 4 4 TYR C C 174.332 0.2 1 20 4 4 TYR CA C 57.954 0.034 1 21 4 4 TYR CB C 38.475 0.034 1 22 4 4 TYR CD1 C 136.107 0.009 3 23 4 4 TYR CD2 C 136.107 0.009 3 24 4 4 TYR N N 118.693 0.043 1 25 5 5 VAL H H 8.420 0.008 1 26 5 5 VAL HA H 4.634 0.009 1 27 5 5 VAL HB H 1.712 0.011 1 28 5 5 VAL HG1 H 0.640 0.011 2 29 5 5 VAL HG2 H 0.653 0.012 2 30 5 5 VAL C C 174.141 0.2 1 31 5 5 VAL CA C 60.269 0.012 1 32 5 5 VAL CB C 34.830 0.027 1 33 5 5 VAL CG1 C 20.921 0.2 1 34 5 5 VAL CG2 C 20.921 0.2 1 35 5 5 VAL N N 123.592 0.033 1 36 6 6 CYS H H 9.004 0.005 1 37 6 6 CYS HA H 4.486 0.015 1 38 6 6 CYS HB2 H 2.747 0.016 1 39 6 6 CYS HB3 H 3.281 0.015 1 40 6 6 CYS C C 177.123 0.2 1 41 6 6 CYS CA C 59.271 0.045 1 42 6 6 CYS CB C 29.754 0.045 1 43 6 6 CYS N N 128.449 0.031 1 44 7 7 ILE H H 8.658 0.006 1 45 7 7 ILE HA H 3.929 0.015 1 46 7 7 ILE HB H 1.710 0.009 1 47 7 7 ILE HG12 H 0.968 0.007 1 48 7 7 ILE HG13 H 0.968 0.007 1 49 7 7 ILE HG2 H 0.658 0.007 1 50 7 7 ILE HD1 H 0.597 0.004 1 51 7 7 ILE C C 175.653 0.2 1 52 7 7 ILE CA C 63.258 0.023 1 53 7 7 ILE CB C 37.975 0.06 1 54 7 7 ILE CG1 C 26.684 0.059 1 55 7 7 ILE CG2 C 17.445 0.056 1 56 7 7 ILE CD1 C 13.836 0.09 1 57 7 7 ILE N N 128.379 0.044 1 58 8 8 HIS H H 8.502 0.011 1 59 8 8 HIS HA H 4.238 0.017 1 60 8 8 HIS HB2 H 1.802 0.011 1 61 8 8 HIS HB3 H 2.231 0.015 1 62 8 8 HIS C C 176.780 0.2 1 63 8 8 HIS CA C 57.836 0.054 1 64 8 8 HIS CB C 29.345 0.03 1 65 8 8 HIS N N 121.674 0.03 1 66 9 9 CYS H H 7.942 0.007 1 67 9 9 CYS HA H 5.041 0.018 1 68 9 9 CYS HB2 H 2.745 0.012 2 69 9 9 CYS HB3 H 3.346 0.014 2 70 9 9 CYS C C 174.989 0.2 1 71 9 9 CYS CA C 58.494 0.016 1 72 9 9 CYS CB C 32.209 0.03 1 73 9 9 CYS N N 115.764 0.035 1 74 10 10 GLN H H 8.191 0.006 1 75 10 10 GLN HA H 3.880 0.015 1 76 10 10 GLN HB2 H 2.189 0.003 2 77 10 10 GLN HB3 H 2.333 0.003 2 78 10 10 GLN HG2 H 2.115 0.013 1 79 10 10 GLN HG3 H 2.115 0.013 1 80 10 10 GLN HE21 H 6.363 0.004 1 81 10 10 GLN HE22 H 7.092 0.003 1 82 10 10 GLN C C 174.724 0.2 1 83 10 10 GLN CA C 58.438 0.035 1 84 10 10 GLN CB C 25.356 0.013 1 85 10 10 GLN CG C 34.322 0.035 1 86 10 10 GLN N N 116.329 0.021 1 87 10 10 GLN NE2 N 111.990 0.022 1 88 11 11 ARG H H 7.844 0.007 1 89 11 11 ARG HA H 3.935 0.013 1 90 11 11 ARG HB2 H 1.219 0.015 2 91 11 11 ARG HB3 H 1.383 0.008 2 92 11 11 ARG HG2 H 1.724 0.011 1 93 11 11 ARG HG3 H 1.724 0.011 1 94 11 11 ARG HD2 H 2.789 0.007 2 95 11 11 ARG HD3 H 3.001 0.011 2 96 11 11 ARG C C 174.125 0.2 1 97 11 11 ARG CA C 57.912 0.025 1 98 11 11 ARG CB C 31.307 0.048 1 99 11 11 ARG CG C 28.383 0.2 1 100 11 11 ARG CD C 43.622 0.2 1 101 11 11 ARG N N 121.213 0.028 1 102 12 12 GLN H H 7.860 0.007 1 103 12 12 GLN HA H 4.856 0.014 1 104 12 12 GLN HB2 H 1.630 0.013 2 105 12 12 GLN HB3 H 1.758 0.005 2 106 12 12 GLN HG2 H 2.031 0.01 2 107 12 12 GLN HG3 H 2.255 0.016 2 108 12 12 GLN HE21 H 6.637 0.008 1 109 12 12 GLN HE22 H 7.488 0.003 1 110 12 12 GLN C C 175.080 0.2 1 111 12 12 GLN CA C 54.345 0.059 1 112 12 12 GLN CB C 31.148 0.069 1 113 12 12 GLN CG C 33.754 0.048 1 114 12 12 GLN N N 119.072 0.031 1 115 12 12 GLN NE2 N 111.271 0.003 1 116 13 13 PHE H H 8.888 0.011 1 117 13 13 PHE HA H 4.487 0.003 1 118 13 13 PHE HB2 H 2.566 0.015 1 119 13 13 PHE HB3 H 3.133 0.012 1 120 13 13 PHE HD1 H 7.031 0.002 3 121 13 13 PHE HD2 H 7.031 0.002 3 122 13 13 PHE C C 174.976 0.2 1 123 13 13 PHE CA C 57.278 0.019 1 124 13 13 PHE CB C 43.350 0.034 1 125 13 13 PHE CD1 C 135.106 0.013 3 126 13 13 PHE CD2 C 135.106 0.013 3 127 13 13 PHE N N 119.084 0.026 1 128 14 14 ALA H H 8.962 0.003 1 129 14 14 ALA HA H 4.432 0.014 1 130 14 14 ALA HB H 1.444 0.01 1 131 14 14 ALA C C 176.590 0.2 1 132 14 14 ALA CA C 53.149 0.044 1 133 14 14 ALA CB C 19.805 0.029 1 134 14 14 ALA N N 121.775 0.047 1 135 15 15 ASP H H 7.351 0.006 1 136 15 15 ASP HA H 4.737 0.02 1 137 15 15 ASP HB2 H 2.565 0.014 2 138 15 15 ASP HB3 H 2.690 0.013 2 139 15 15 ASP CA C 51.230 0.058 1 140 15 15 ASP CB C 42.660 0.014 1 141 15 15 ASP N N 114.226 0.019 1 142 16 16 PRO HA H 3.446 0.005 1 143 16 16 PRO HD2 H 3.075 0.01 2 144 16 16 PRO HD3 H 3.614 0.063 2 145 16 16 PRO C C 178.827 0.2 1 146 16 16 PRO CA C 64.165 0.026 1 147 16 16 PRO CB C 31.085 0.022 1 148 16 16 PRO CG C 26.784 0.2 1 149 16 16 PRO CD C 49.894 0.036 1 150 17 17 GLY H H 8.254 0.006 1 151 17 17 GLY HA2 H 3.639 0.019 1 152 17 17 GLY HA3 H 3.639 0.019 1 153 17 17 GLY C C 175.863 0.2 1 154 17 17 GLY CA C 46.690 0.027 1 155 17 17 GLY N N 110.007 0.066 1 156 18 18 ALA H H 8.022 0.008 1 157 18 18 ALA HA H 3.841 0.022 1 158 18 18 ALA HB H 1.497 0.011 1 159 18 18 ALA C C 180.540 0.2 1 160 18 18 ALA CA C 54.562 0.027 1 161 18 18 ALA CB C 18.794 0.027 1 162 18 18 ALA N N 125.453 0.028 1 163 19 19 LEU H H 6.804 0.006 1 164 19 19 LEU HA H 3.013 0.013 1 165 19 19 LEU HB2 H 1.039 0.006 1 166 19 19 LEU HB3 H 1.731 0.011 1 167 19 19 LEU HD1 H 0.791 0.011 2 168 19 19 LEU HD2 H 0.879 0.023 2 169 19 19 LEU C C 176.841 0.2 1 170 19 19 LEU CA C 57.723 0.029 1 171 19 19 LEU CB C 40.447 0.06 1 172 19 19 LEU CD1 C 23.328 0.2 1 173 19 19 LEU CD2 C 23.328 0.2 1 174 19 19 LEU N N 118.428 0.012 1 175 20 20 GLN H H 7.931 0.008 1 176 20 20 GLN HA H 3.790 0.014 1 177 20 20 GLN HB2 H 2.027 0.014 2 178 20 20 GLN HB3 H 2.045 0.013 2 179 20 20 GLN HG2 H 2.210 0.002 2 180 20 20 GLN HG3 H 2.288 0.004 2 181 20 20 GLN C C 178.290 0.2 1 182 20 20 GLN CA C 58.675 0.009 1 183 20 20 GLN CB C 27.969 0.006 1 184 20 20 GLN CG C 33.427 0.022 1 185 20 20 GLN N N 118.513 0.023 1 186 21 21 ARG H H 7.727 0.004 1 187 21 21 ARG HA H 3.822 0.011 1 188 21 21 ARG HB2 H 1.661 0.006 2 189 21 21 ARG HB3 H 1.720 0.004 2 190 21 21 ARG HG2 H 1.360 0.008 1 191 21 21 ARG HG3 H 1.360 0.008 1 192 21 21 ARG HD2 H 3.010 0.003 2 193 21 21 ARG HD3 H 3.154 0.004 2 194 21 21 ARG C C 178.324 0.2 1 195 21 21 ARG CA C 58.956 0.09 1 196 21 21 ARG CB C 30.353 0.003 1 197 21 21 ARG CG C 28.086 0.0 1 198 21 21 ARG CD C 43.232 0.012 1 199 21 21 ARG N N 116.497 0.045 1 200 22 22 HIS H H 7.374 0.008 1 201 22 22 HIS HA H 4.131 0.016 1 202 22 22 HIS HB2 H 2.723 0.014 1 203 22 22 HIS HB3 H 2.911 0.011 1 204 22 22 HIS HD2 H 6.848 0.008 1 205 22 22 HIS C C 176.672 0.2 1 206 22 22 HIS CA C 59.068 0.032 1 207 22 22 HIS CB C 28.490 0.025 1 208 22 22 HIS CD2 C 130.313 0.0 1 209 22 22 HIS N N 118.228 0.022 1 210 23 23 VAL H H 8.270 0.007 1 211 23 23 VAL HA H 3.494 0.018 1 212 23 23 VAL HB H 2.243 0.012 1 213 23 23 VAL HG1 H 1.232 0.009 1 214 23 23 VAL HG2 H 1.232 0.009 1 215 23 23 VAL C C 176.856 0.2 1 216 23 23 VAL CA C 65.990 0.054 1 217 23 23 VAL CB C 31.834 0.06 1 218 23 23 VAL CG1 C 21.940 0.03 1 219 23 23 VAL CG2 C 21.940 0.03 1 220 23 23 VAL N N 114.222 0.038 1 221 24 24 ARG H H 6.764 0.01 1 222 24 24 ARG HA H 3.974 0.005 1 223 24 24 ARG HB2 H 1.741 0.0 1 224 24 24 ARG HB3 H 1.741 0.0 1 225 24 24 ARG HG2 H 1.550 0.003 2 226 24 24 ARG HG3 H 1.655 0.003 2 227 24 24 ARG HD2 H 3.061 0.006 1 228 24 24 ARG HD3 H 3.067 0.002 1 229 24 24 ARG C C 178.102 0.2 1 230 24 24 ARG CA C 57.940 0.0 1 231 24 24 ARG CB C 29.865 0.005 1 232 24 24 ARG CG C 27.154 0.0 1 233 24 24 ARG CD C 43.555 0.2 1 234 24 24 ARG N N 118.135 0.046 1 235 25 25 ILE H H 7.682 0.009 1 236 25 25 ILE HA H 3.844 0.011 1 237 25 25 ILE HB H 1.589 0.009 1 238 25 25 ILE HG12 H 0.763 0.018 1 239 25 25 ILE HG13 H 0.763 0.018 1 240 25 25 ILE HG2 H 0.455 0.005 1 241 25 25 ILE HD1 H 0.544 0.006 1 242 25 25 ILE C C 177.015 0.2 1 243 25 25 ILE CA C 62.939 0.017 1 244 25 25 ILE CB C 37.491 0.025 1 245 25 25 ILE CG1 C 26.244 0.058 1 246 25 25 ILE CG2 C 16.211 0.044 1 247 25 25 ILE CD1 C 14.433 0.014 1 248 25 25 ILE N N 115.964 0.027 1 249 26 26 HIS H H 7.282 0.009 1 250 26 26 HIS HA H 4.551 0.01 1 251 26 26 HIS HB2 H 2.524 0.007 2 252 26 26 HIS HB3 H 2.624 0.011 2 253 26 26 HIS HD2 H 6.570 0.006 1 254 26 26 HIS HE1 H 7.930 0.006 1 255 26 26 HIS C C 175.472 0.2 1 256 26 26 HIS CA C 55.107 0.077 1 257 26 26 HIS CB C 27.955 0.062 1 258 26 26 HIS CD2 C 131.261 0.018 1 259 26 26 HIS CE1 C 142.684 0.2 1 260 26 26 HIS N N 117.871 0.051 1 261 27 27 THR H H 7.534 0.014 1 262 27 27 THR HA H 4.125 0.018 1 263 27 27 THR HB H 4.156 0.007 1 264 27 27 THR HG2 H 1.069 0.019 1 265 27 27 THR C C 175.062 0.2 1 266 27 27 THR CA C 62.725 0.038 1 267 27 27 THR CB C 69.495 0.054 1 268 27 27 THR N N 112.240 0.029 1 269 28 28 GLY H H 8.112 0.011 1 270 28 28 GLY HA2 H 3.879 0.007 2 271 28 28 GLY HA3 H 3.813 0.003 2 272 28 28 GLY C C 173.918 0.2 1 273 28 28 GLY CA C 45.243 0.046 1 274 28 28 GLY N N 110.227 0.029 1 275 29 29 GLU H H 7.885 0.003 1 276 29 29 GLU HA H 4.048 0.015 1 277 29 29 GLU HB2 H 1.842 0.018 2 278 29 29 GLU HB3 H 1.893 0.004 2 279 29 29 GLU HG2 H 2.169 0.006 2 280 29 29 GLU HG3 H 2.115 0.01 2 281 29 29 GLU C C 176.166 0.2 1 282 29 29 GLU CA C 56.901 0.02 1 283 29 29 GLU CB C 30.255 0.05 1 284 29 29 GLU CG C 36.152 0.019 1 285 29 29 GLU N N 119.771 0.041 1 286 30 30 LYS H H 8.075 0.003 1 287 30 30 LYS HA H 4.455 0.021 1 288 30 30 LYS CA C 53.768 0.2 1 289 30 30 LYS CB C 33.520 0.2 1 290 30 30 LYS N N 120.594 0.045 1 291 31 31 PRO HA H 4.401 0.008 1 292 31 31 PRO HB2 H 2.123 0.006 2 293 31 31 PRO HB3 H 2.081 0.009 2 294 31 31 PRO HG2 H 1.839 0.004 2 295 31 31 PRO HG3 H 1.901 0.01 2 296 31 31 PRO HD2 H 3.568 0.013 2 297 31 31 PRO HD3 H 3.620 0.022 2 298 31 31 PRO C C 176.585 0.2 1 299 31 31 PRO CA C 63.434 0.063 1 300 31 31 PRO CB C 32.293 0.025 1 301 31 31 PRO CG C 26.643 0.002 1 302 32 32 CYS H H 8.356 0.007 1 303 32 32 CYS HA H 4.514 0.05 1 304 32 32 CYS C C 173.747 0.2 1 305 32 32 CYS CA C 57.325 0.07 1 306 32 32 CYS CB C 35.049 0.2 1 307 32 32 CYS N N 117.577 0.046 1 308 33 33 GLN H H 8.372 0.01 1 309 33 33 GLN HA H 5.021 0.011 1 310 33 33 GLN HB2 H 1.656 0.008 2 311 33 33 GLN HB3 H 1.714 0.006 2 312 33 33 GLN HG2 H 1.912 0.016 1 313 33 33 GLN HG3 H 1.912 0.016 1 314 33 33 GLN C C 175.002 0.2 1 315 33 33 GLN CA C 54.101 0.038 1 316 33 33 GLN CB C 32.361 0.05 1 317 33 33 GLN CG C 33.837 0.2 1 318 33 33 GLN N N 120.137 0.023 1 319 34 34 CYS H H 8.993 0.008 1 320 34 34 CYS HA H 4.425 0.007 1 321 34 34 CYS HB2 H 2.783 0.014 1 322 34 34 CYS HB3 H 3.272 0.013 1 323 34 34 CYS C C 178.038 0.2 1 324 34 34 CYS CA C 59.220 0.045 1 325 34 34 CYS CB C 29.956 0.033 1 326 34 34 CYS N N 126.003 0.054 1 327 35 35 VAL H H 9.010 0.013 1 328 35 35 VAL HA H 3.971 0.02 1 329 35 35 VAL HB H 2.185 0.025 1 330 35 35 VAL HG1 H 0.925 0.014 1 331 35 35 VAL HG2 H 0.928 0.012 1 332 35 35 VAL C C 176.030 0.2 1 333 35 35 VAL CA C 64.030 0.051 1 334 35 35 VAL CB C 31.734 0.068 1 335 35 35 VAL CG1 C 20.386 0.007 1 336 35 35 VAL CG2 C 20.386 0.007 1 337 35 35 VAL N N 129.398 0.04 1 338 36 36 MET H H 8.726 0.007 1 339 36 36 MET HA H 4.215 0.031 1 340 36 36 MET HB2 H 2.170 0.015 1 341 36 36 MET HB3 H 2.170 0.015 1 342 36 36 MET HG2 H 2.208 0.001 1 343 36 36 MET HG3 H 2.208 0.001 1 344 36 36 MET C C 176.951 0.2 1 345 36 36 MET CA C 57.631 0.057 1 346 36 36 MET CB C 32.113 0.066 1 347 36 36 MET CG C 30.113 0.2 1 348 36 36 MET N N 120.946 0.056 1 349 37 37 CYS H H 8.038 0.012 1 350 37 37 CYS HA H 5.064 0.008 1 351 37 37 CYS HB2 H 2.756 0.011 1 352 37 37 CYS HB3 H 3.348 0.013 1 353 37 37 CYS C C 175.989 0.2 1 354 37 37 CYS CA C 58.484 0.023 1 355 37 37 CYS CB C 32.235 0.053 1 356 37 37 CYS N N 115.594 0.05 1 357 38 38 GLY H H 8.119 0.007 1 358 38 38 GLY HA2 H 3.680 0.017 2 359 38 38 GLY HA3 H 4.156 0.016 2 360 38 38 GLY C C 173.535 0.2 1 361 38 38 GLY CA C 45.994 0.03 1 362 38 38 GLY N N 113.363 0.031 1 363 39 39 LYS H H 7.877 0.005 1 364 39 39 LYS HA H 3.831 0.006 1 365 39 39 LYS HB2 H 1.130 0.005 2 366 39 39 LYS HB3 H 1.482 0.003 2 367 39 39 LYS HG2 H 0.835 0.007 2 368 39 39 LYS HG3 H 1.208 0.002 2 369 39 39 LYS HD2 H 1.243 0.003 2 370 39 39 LYS HD3 H 1.395 0.01 2 371 39 39 LYS HE2 H 2.709 0.002 2 372 39 39 LYS HE3 H 2.796 0.021 2 373 39 39 LYS C C 173.961 0.2 1 374 39 39 LYS CA C 58.248 0.036 1 375 39 39 LYS CB C 33.551 0.002 1 376 39 39 LYS CG C 25.737 0.2 1 377 39 39 LYS CD C 29.114 0.0 1 378 39 39 LYS CE C 42.282 0.0 1 379 39 39 LYS N N 123.490 0.03 1 380 40 40 ALA H H 7.890 0.005 1 381 40 40 ALA HA H 4.868 0.023 1 382 40 40 ALA HB H 1.116 0.009 1 383 40 40 ALA C C 176.533 0.2 1 384 40 40 ALA CA C 50.845 0.053 1 385 40 40 ALA CB C 21.180 0.063 1 386 40 40 ALA N N 125.467 0.039 1 387 41 41 PHE H H 8.342 0.006 1 388 41 41 PHE HA H 4.538 0.012 1 389 41 41 PHE HB2 H 2.497 0.014 1 390 41 41 PHE HB3 H 3.110 0.017 1 391 41 41 PHE HD1 H 7.032 0.003 3 392 41 41 PHE HD2 H 7.032 0.003 3 393 41 41 PHE C C 174.934 0.2 1 394 41 41 PHE CA C 57.395 0.015 1 395 41 41 PHE CB C 44.113 0.039 1 396 41 41 PHE CD1 C 135.325 0.029 3 397 41 41 PHE CD2 C 135.325 0.029 3 398 41 41 PHE N N 117.232 0.03 1 399 42 42 THR H H 8.732 0.005 1 400 42 42 THR HA H 4.420 0.004 1 401 42 42 THR HB H 4.331 0.009 1 402 42 42 THR HG2 H 1.079 0.011 1 403 42 42 THR C C 174.386 0.2 1 404 42 42 THR CA C 62.005 0.074 1 405 42 42 THR CB C 69.488 0.083 1 406 42 42 THR CG2 C 22.213 0.2 1 407 42 42 THR N N 108.612 0.056 1 408 43 43 GLN H H 7.257 0.006 1 409 43 43 GLN HA H 4.623 0.008 1 410 43 43 GLN CA C 54.332 0.2 1 411 43 43 GLN CB C 31.631 0.2 1 412 43 43 GLN N N 118.161 0.025 1 413 44 44 ALA HA H 3.864 0.01 1 414 44 44 ALA HB H 1.353 0.016 1 415 44 44 ALA C C 179.325 0.2 1 416 44 44 ALA CA C 55.569 0.055 1 417 44 44 ALA CB C 17.913 0.04 1 418 45 45 SER H H 8.744 0.001 1 419 45 45 SER HA H 2.864 0.01 1 420 45 45 SER HB2 H 3.409 0.014 2 421 45 45 SER HB3 H 3.217 0.011 2 422 45 45 SER C C 177.517 0.2 1 423 45 45 SER CA C 61.015 0.053 1 424 45 45 SER CB C 61.493 0.038 1 425 45 45 SER N N 111.824 0.018 1 426 46 46 SER H H 6.932 0.011 1 427 46 46 SER HA H 4.185 0.017 1 428 46 46 SER HB2 H 4.231 0.05 2 429 46 46 SER HB3 H 3.974 0.05 2 430 46 46 SER C C 175.729 0.2 1 431 46 46 SER CA C 60.656 0.059 1 432 46 46 SER CB C 62.578 0.085 1 433 46 46 SER N N 118.211 0.025 1 434 47 47 LEU H H 7.132 0.008 1 435 47 47 LEU HA H 2.801 0.01 1 436 47 47 LEU HB2 H 0.992 0.013 1 437 47 47 LEU HB3 H 1.848 0.012 1 438 47 47 LEU HG H 1.311 0.009 1 439 47 47 LEU HD1 H 0.641 0.014 2 440 47 47 LEU HD2 H 0.780 0.007 2 441 47 47 LEU C C 177.273 0.2 1 442 47 47 LEU CA C 57.883 0.074 1 443 47 47 LEU CB C 40.990 0.067 1 444 47 47 LEU N N 124.822 0.038 1 445 48 48 ILE H H 8.152 0.007 1 446 48 48 ILE HA H 3.457 0.012 1 447 48 48 ILE HB H 1.647 0.016 1 448 48 48 ILE HG12 H 1.472 0.015 2 449 48 48 ILE HG13 H 1.041 0.008 2 450 48 48 ILE HG2 H 0.748 0.017 1 451 48 48 ILE HD1 H 0.670 0.009 1 452 48 48 ILE C C 178.059 0.2 1 453 48 48 ILE CA C 64.674 0.051 1 454 48 48 ILE CB C 37.786 0.039 1 455 48 48 ILE CG1 C 29.124 0.065 1 456 48 48 ILE CG2 C 16.934 0.044 1 457 48 48 ILE CD1 C 12.592 0.021 1 458 48 48 ILE N N 118.672 0.05 1 459 49 49 ALA H H 7.237 0.006 1 460 49 49 ALA HA H 3.902 0.01 1 461 49 49 ALA HB H 1.326 0.013 1 462 49 49 ALA C C 179.603 0.2 1 463 49 49 ALA CA C 54.762 0.041 1 464 49 49 ALA CB C 18.004 0.051 1 465 49 49 ALA N N 120.061 0.041 1 466 50 50 HIS H H 7.429 0.009 1 467 50 50 HIS HA H 4.078 0.017 1 468 50 50 HIS HB2 H 2.868 0.01 1 469 50 50 HIS HB3 H 3.050 0.015 1 470 50 50 HIS HD2 H 6.889 0.005 1 471 50 50 HIS C C 177.439 0.2 1 472 50 50 HIS CA C 59.262 0.025 1 473 50 50 HIS CB C 28.579 0.049 1 474 50 50 HIS CD2 C 130.313 0.0 1 475 50 50 HIS N N 117.236 0.063 1 476 51 51 VAL H H 8.581 0.007 1 477 51 51 VAL HA H 3.484 0.017 1 478 51 51 VAL HB H 2.112 0.014 1 479 51 51 VAL HG1 H 0.989 0.019 1 480 51 51 VAL HG2 H 1.213 0.015 1 481 51 51 VAL C C 178.460 0.2 1 482 51 51 VAL CA C 66.744 0.029 1 483 51 51 VAL CB C 31.657 0.046 1 484 51 51 VAL CG1 C 22.318 0.082 1 485 51 51 VAL CG2 C 22.318 0.082 1 486 51 51 VAL N N 119.094 0.02 1 487 52 52 ARG H H 7.397 0.01 1 488 52 52 ARG HA H 4.086 0.01 1 489 52 52 ARG C C 178.130 0.2 1 490 52 52 ARG CA C 58.801 0.2 1 491 52 52 ARG CB C 29.780 0.008 1 492 52 52 ARG CG C 27.738 0.2 1 493 52 52 ARG CD C 43.414 0.2 1 494 52 52 ARG N N 118.214 0.022 1 495 53 53 GLN H H 7.525 0.009 1 496 53 53 GLN HA H 3.992 0.013 1 497 53 53 GLN HB2 H 1.791 0.012 2 498 53 53 GLN HB3 H 1.836 0.01 2 499 53 53 GLN HG2 H 2.145 0.006 2 500 53 53 GLN HG3 H 2.231 0.011 2 501 53 53 GLN C C 177.537 0.2 1 502 53 53 GLN CA C 57.204 0.019 1 503 53 53 GLN CB C 27.940 0.015 1 504 53 53 GLN CG C 33.510 0.015 1 505 53 53 GLN N N 116.882 0.018 1 506 54 54 HIS H H 7.325 0.01 1 507 54 54 HIS HA H 4.585 0.004 1 508 54 54 HIS HB2 H 3.050 0.014 1 509 54 54 HIS HB3 H 3.240 0.012 1 510 54 54 HIS HD2 H 6.562 0.008 1 511 54 54 HIS HE1 H 7.926 0.007 1 512 54 54 HIS C C 175.986 0.2 1 513 54 54 HIS CA C 56.657 0.056 1 514 54 54 HIS CB C 28.544 0.017 1 515 54 54 HIS CD2 C 130.312 0.0 1 516 54 54 HIS CE1 C 142.684 0.2 1 517 54 54 HIS N N 116.588 0.026 1 518 55 55 THR H H 7.707 0.004 1 519 55 55 THR HA H 4.138 0.006 1 520 55 55 THR HB H 4.170 0.006 1 521 55 55 THR HG2 H 1.078 0.016 1 522 55 55 THR C C 175.140 0.2 1 523 55 55 THR CA C 62.768 0.041 1 524 55 55 THR CB C 69.576 0.052 1 525 55 55 THR N N 112.615 0.017 1 526 56 56 GLY H H 8.220 0.01 1 527 56 56 GLY HA2 H 3.816 0.002 2 528 56 56 GLY HA3 H 3.875 0.008 2 529 56 56 GLY C C 173.958 0.2 1 530 56 56 GLY CA C 45.302 0.018 1 531 56 56 GLY N N 111.071 0.044 1 532 57 57 GLU H H 7.900 0.004 1 533 57 57 GLU HA H 4.141 0.016 1 534 57 57 GLU HB2 H 1.814 0.008 2 535 57 57 GLU HB3 H 1.905 0.006 2 536 57 57 GLU HG2 H 2.091 0.004 2 537 57 57 GLU HG3 H 2.133 0.008 2 538 57 57 GLU C C 176.139 0.2 1 539 57 57 GLU CA C 56.455 0.087 1 540 57 57 GLU CB C 30.322 0.026 1 541 57 57 GLU CG C 36.063 0.005 1 542 57 57 GLU N N 120.313 0.005 1 543 58 58 LYS H H 8.207 0.011 1 544 58 58 LYS HA H 4.507 0.05 1 545 58 58 LYS CA C 54.031 0.2 1 546 58 58 LYS CB C 32.520 0.2 1 547 58 58 LYS N N 122.691 0.029 1 548 59 59 PRO HA H 4.229 0.01 1 549 59 59 PRO HB2 H 1.324 0.01 2 550 59 59 PRO HB3 H 1.929 0.009 2 551 59 59 PRO HG2 H 1.624 0.003 2 552 59 59 PRO HG3 H 1.761 0.01 2 553 59 59 PRO HD2 H 3.455 0.006 2 554 59 59 PRO HD3 H 3.604 0.01 2 555 59 59 PRO C C 175.793 0.2 1 556 59 59 PRO CA C 62.864 0.065 1 557 59 59 PRO CB C 32.179 0.045 1 558 59 59 PRO CG C 26.838 0.005 1 559 59 59 PRO CD C 49.888 0.033 1 560 60 60 TYR H H 8.103 0.012 1 561 60 60 TYR HA H 4.426 0.018 1 562 60 60 TYR HB2 H 2.776 0.017 1 563 60 60 TYR HB3 H 2.776 0.017 1 564 60 60 TYR HD1 H 6.897 0.004 3 565 60 60 TYR HD2 H 6.897 0.004 3 566 60 60 TYR C C 174.654 0.2 1 567 60 60 TYR CA C 57.478 0.081 1 568 60 60 TYR CB C 38.062 0.067 1 569 60 60 TYR CD1 C 136.109 0.038 3 570 60 60 TYR CD2 C 136.109 0.038 3 571 60 60 TYR N N 119.458 0.041 1 572 61 61 VAL H H 8.236 0.013 1 573 61 61 VAL HA H 4.593 0.018 1 574 61 61 VAL HB H 1.710 0.014 1 575 61 61 VAL HG1 H 0.615 0.012 2 576 61 61 VAL HG2 H 0.658 0.011 2 577 61 61 VAL C C 175.098 0.2 1 578 61 61 VAL CA C 60.902 0.042 1 579 61 61 VAL CB C 34.808 0.042 1 580 61 61 VAL CG1 C 21.069 0.015 1 581 61 61 VAL CG2 C 21.069 0.015 1 582 61 61 VAL N N 123.692 0.043 1 583 62 62 CYS H H 8.837 0.008 1 584 62 62 CYS HA H 4.496 0.013 1 585 62 62 CYS HB2 H 2.757 0.021 1 586 62 62 CYS HB3 H 3.281 0.015 1 587 62 62 CYS C C 177.172 0.2 1 588 62 62 CYS CA C 59.193 0.04 1 589 62 62 CYS CB C 29.875 0.037 1 590 62 62 CYS N N 128.744 0.025 1 591 63 63 GLU H H 9.397 0.008 1 592 63 63 GLU HA H 4.083 0.01 1 593 63 63 GLU HB2 H 1.991 0.008 2 594 63 63 GLU HB3 H 2.066 0.002 2 595 63 63 GLU HG2 H 2.245 0.014 1 596 63 63 GLU HG3 H 2.248 0.012 1 597 63 63 GLU C C 176.477 0.2 1 598 63 63 GLU CA C 58.437 0.066 1 599 63 63 GLU CB C 29.567 0.076 1 600 63 63 GLU CG C 36.089 0.049 1 601 63 63 GLU N N 132.308 0.023 1 602 64 64 ARG H H 8.730 0.004 1 603 64 64 ARG HA H 4.142 0.015 1 604 64 64 ARG HB2 H 1.306 0.003 2 605 64 64 ARG HB3 H 1.428 0.003 2 606 64 64 ARG HG2 H 1.263 0.004 2 607 64 64 ARG HG3 H 1.386 0.003 2 608 64 64 ARG HD2 H 2.434 0.009 2 609 64 64 ARG HD3 H 2.601 0.006 2 610 64 64 ARG C C 177.287 0.2 1 611 64 64 ARG CA C 58.003 0.041 1 612 64 64 ARG CB C 30.365 0.019 1 613 64 64 ARG CG C 26.650 0.0 1 614 64 64 ARG CD C 42.845 0.002 1 615 64 64 ARG N N 120.080 0.027 1 616 65 65 CYS H H 8.139 0.006 1 617 65 65 CYS HA H 5.121 0.018 1 618 65 65 CYS HB2 H 2.823 0.015 1 619 65 65 CYS HB3 H 3.352 0.013 1 620 65 65 CYS C C 176.073 0.2 1 621 65 65 CYS CA C 58.433 0.06 1 622 65 65 CYS CB C 32.677 0.058 1 623 65 65 CYS N N 115.270 0.027 1 624 66 66 GLY H H 8.260 0.007 1 625 66 66 GLY HA2 H 3.609 0.017 2 626 66 66 GLY HA3 H 4.117 0.013 2 627 66 66 GLY C C 173.561 0.2 1 628 66 66 GLY CA C 46.005 0.046 1 629 66 66 GLY N N 113.667 0.023 1 630 67 67 LYS H H 7.954 0.005 1 631 67 67 LYS HA H 3.816 0.016 1 632 67 67 LYS HB2 H 1.325 0.005 2 633 67 67 LYS HB3 H 1.084 0.003 2 634 67 67 LYS HG2 H 1.297 0.003 2 635 67 67 LYS HG3 H 0.904 0.007 2 636 67 67 LYS HD2 H 1.372 0.002 1 637 67 67 LYS HD3 H 1.372 0.002 1 638 67 67 LYS HE2 H 2.784 0.015 2 639 67 67 LYS HE3 H 2.828 0.009 2 640 67 67 LYS C C 173.840 0.2 1 641 67 67 LYS CA C 58.348 0.017 1 642 67 67 LYS CB C 33.472 0.009 1 643 67 67 LYS CG C 26.519 0.001 1 644 67 67 LYS CD C 29.195 0.2 1 645 67 67 LYS CE C 42.139 0.2 1 646 67 67 LYS N N 123.140 0.026 1 647 68 68 ARG H H 7.534 0.006 1 648 68 68 ARG HA H 5.091 0.012 1 649 68 68 ARG HB2 H 1.314 0.01 2 650 68 68 ARG HB3 H 1.671 0.008 2 651 68 68 ARG HG2 H 1.607 0.006 2 652 68 68 ARG HG3 H 1.249 0.007 2 653 68 68 ARG HD2 H 3.015 0.014 2 654 68 68 ARG HD3 H 3.128 0.004 2 655 68 68 ARG C C 175.397 0.2 1 656 68 68 ARG CA C 54.302 0.064 1 657 68 68 ARG CB C 33.529 0.032 1 658 68 68 ARG CG C 28.285 0.033 1 659 68 68 ARG CD C 43.309 0.033 1 660 68 68 ARG N N 119.054 0.02 1 661 69 69 PHE H H 8.823 0.005 1 662 69 69 PHE HA H 4.670 0.02 1 663 69 69 PHE HB2 H 2.458 0.016 1 664 69 69 PHE HB3 H 3.374 0.013 1 665 69 69 PHE HD1 H 6.964 0.009 3 666 69 69 PHE HD2 H 6.964 0.009 3 667 69 69 PHE C C 175.009 0.2 1 668 69 69 PHE CA C 56.798 0.011 1 669 69 69 PHE CB C 43.449 0.019 1 670 69 69 PHE CD1 C 135.380 0.033 3 671 69 69 PHE CD2 C 135.380 0.033 3 672 69 69 PHE N N 117.359 0.034 1 673 70 70 VAL H H 8.590 0.005 1 674 70 70 VAL HA H 4.170 0.014 1 675 70 70 VAL HB H 2.203 0.008 1 676 70 70 VAL HG1 H 1.020 0.007 2 677 70 70 VAL HG2 H 1.085 0.003 2 678 70 70 VAL C C 175.575 0.2 1 679 70 70 VAL CA C 64.666 0.057 1 680 70 70 VAL CB C 32.810 0.049 1 681 70 70 VAL CG1 C 21.854 0.058 2 682 70 70 VAL CG2 C 22.039 0.01 2 683 70 70 VAL N N 119.055 0.043 1 684 71 71 GLN H H 7.489 0.005 1 685 71 71 GLN HA H 4.758 0.01 1 686 71 71 GLN HB2 H 2.166 0.003 1 687 71 71 GLN HB3 H 1.595 0.019 1 688 71 71 GLN HG2 H 2.262 0.011 2 689 71 71 GLN HG3 H 2.304 0.01 2 690 71 71 GLN CA C 53.641 0.004 1 691 71 71 GLN CB C 32.115 0.055 1 692 71 71 GLN CG C 33.638 0.0 1 693 71 71 GLN N N 113.794 0.021 1 694 73 73 SER HA H 3.957 0.005 1 695 73 73 SER HB2 H 3.727 0.01 1 696 73 73 SER HB3 H 3.727 0.01 1 697 73 73 SER C C 176.771 0.2 1 698 73 73 SER CA C 60.413 0.069 1 699 73 73 SER CB C 61.588 0.056 1 700 74 74 GLN H H 6.631 0.01 1 701 74 74 GLN HA H 3.934 0.016 1 702 74 74 GLN HB2 H 2.342 0.007 1 703 74 74 GLN HB3 H 1.945 0.011 1 704 74 74 GLN HG2 H 2.414 0.003 1 705 74 74 GLN HG3 H 2.414 0.003 1 706 74 74 GLN C C 178.884 0.2 1 707 74 74 GLN CA C 57.752 0.08 1 708 74 74 GLN CB C 28.223 0.026 1 709 74 74 GLN CG C 33.810 0.046 1 710 74 74 GLN N N 121.071 0.023 1 711 75 75 LEU H H 6.652 0.007 1 712 75 75 LEU HA H 3.060 0.008 1 713 75 75 LEU HB2 H 1.035 0.012 1 714 75 75 LEU HB3 H 1.741 0.01 1 715 75 75 LEU HG H 1.501 0.006 1 716 75 75 LEU HD1 H 0.956 0.004 2 717 75 75 LEU HD2 H 0.895 0.009 2 718 75 75 LEU C C 177.083 0.2 1 719 75 75 LEU CA C 57.377 0.08 1 720 75 75 LEU CB C 40.208 0.069 1 721 75 75 LEU CG C 27.029 0.2 1 722 75 75 LEU CD1 C 26.039 0.019 2 723 75 75 LEU CD2 C 22.969 0.014 2 724 75 75 LEU N N 121.285 0.038 1 725 76 76 ALA H H 7.880 0.009 1 726 76 76 ALA HA H 3.863 0.013 1 727 76 76 ALA HB H 1.247 0.014 1 728 76 76 ALA C C 180.212 0.2 1 729 76 76 ALA CA C 55.208 0.055 1 730 76 76 ALA CB C 17.548 0.033 1 731 76 76 ALA N N 120.443 0.028 1 732 77 77 ASN H H 7.443 0.005 1 733 77 77 ASN HA H 4.234 0.014 1 734 77 77 ASN HB2 H 2.644 0.015 1 735 77 77 ASN HB3 H 2.644 0.015 1 736 77 77 ASN HD21 H 6.870 0.005 1 737 77 77 ASN HD22 H 7.546 0.002 1 738 77 77 ASN C C 176.329 0.2 1 739 77 77 ASN CA C 56.003 0.05 1 740 77 77 ASN CB C 38.701 0.063 1 741 77 77 ASN N N 115.335 0.049 1 742 77 77 ASN ND2 N 112.938 0.027 1 743 78 78 HIS H H 7.419 0.008 1 744 78 78 HIS HA H 4.133 0.015 1 745 78 78 HIS HB2 H 2.737 0.013 1 746 78 78 HIS HB3 H 3.154 0.017 1 747 78 78 HIS HD2 H 7.003 0.006 1 748 78 78 HIS C C 176.836 0.2 1 749 78 78 HIS CA C 58.784 0.055 1 750 78 78 HIS CB C 28.529 0.027 1 751 78 78 HIS CD2 C 130.312 0.001 1 752 78 78 HIS N N 119.301 0.045 1 753 79 79 ILE H H 8.253 0.012 1 754 79 79 ILE HA H 3.545 0.016 1 755 79 79 ILE HB H 1.857 0.015 1 756 79 79 ILE HG12 H 1.347 0.016 2 757 79 79 ILE HG13 H 1.662 0.013 2 758 79 79 ILE HG2 H 0.908 0.009 1 759 79 79 ILE HD1 H 0.885 0.015 1 760 79 79 ILE C C 178.108 0.2 1 761 79 79 ILE CA C 64.829 0.063 1 762 79 79 ILE CB C 37.947 0.025 1 763 79 79 ILE CG1 C 28.859 0.068 1 764 79 79 ILE CG2 C 17.556 0.07 1 765 79 79 ILE CD1 C 13.609 0.03 1 766 79 79 ILE N N 116.732 0.04 1 767 80 80 ARG H H 7.295 0.008 1 768 80 80 ARG HA H 3.910 0.01 1 769 80 80 ARG HB2 H 1.593 0.003 2 770 80 80 ARG HB3 H 1.657 0.002 2 771 80 80 ARG HG2 H 1.274 0.007 2 772 80 80 ARG HG3 H 1.417 0.016 2 773 80 80 ARG HD2 H 3.019 0.006 1 774 80 80 ARG HD3 H 3.021 0.005 1 775 80 80 ARG C C 176.590 0.2 1 776 80 80 ARG CA C 58.192 0.052 1 777 80 80 ARG CB C 29.900 0.004 1 778 80 80 ARG CG C 27.179 0.0 1 779 80 80 ARG CD C 43.232 0.0 1 780 80 80 ARG N N 119.229 0.053 1 781 81 81 HIS H H 7.269 0.012 1 782 81 81 HIS HA H 4.608 0.011 1 783 81 81 HIS HB2 H 2.717 0.02 2 784 81 81 HIS HB3 H 3.157 0.026 2 785 81 81 HIS C C 174.531 0.2 1 786 81 81 HIS CA C 54.913 0.013 1 787 81 81 HIS CB C 28.647 0.046 1 788 81 81 HIS N N 115.839 0.04 1 789 82 82 HIS H H 7.325 0.021 1 790 82 82 HIS HA H 3.981 0.015 1 791 82 82 HIS HB2 H 3.120 0.044 1 792 82 82 HIS HB3 H 2.885 0.013 1 793 82 82 HIS HD2 H 6.187 0.003 1 794 82 82 HIS HE1 H 7.907 0.001 1 795 82 82 HIS C C 174.904 0.2 1 796 82 82 HIS CA C 58.009 0.02 1 797 82 82 HIS CB C 29.240 0.061 1 798 82 82 HIS CD2 C 129.375 0.2 1 799 82 82 HIS CE1 C 142.684 0.2 1 800 82 82 HIS N N 120.912 0.068 1 801 83 83 ASP H H 7.960 0.008 1 802 83 83 ASP HA H 4.326 0.012 1 803 83 83 ASP HB2 H 2.512 0.003 2 804 83 83 ASP HB3 H 2.597 0.004 2 805 83 83 ASP CA C 55.889 0.023 1 806 83 83 ASP CB C 41.649 0.019 1 807 83 83 ASP N N 127.886 0.034 1 stop_ save_