data_16571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of the DNA binding domain of ML4 protein from Mesorhizobium loti ; _BMRB_accession_number 16571 _BMRB_flat_file_name bmr16571.str _Entry_type original _Submission_date 2009-10-21 _Accession_date 2009-10-21 _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 Russo Luigi . . 2 Palmieri Maddalena . . 3 Baglivo Ilaria . . 4 Esposito Sabrina . . 5 Isernia Carla . . 6 Malgieri Gaetano . . 7 Pedone 'Paolo V.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 472 "13C chemical shifts" 414 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2010-01-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of the DNA binding domain of Ml4 protein from Mesorhizobium loti.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20020226 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Russo Luigi . . 2 Palmieri Maddalena . . 3 Baglivo Ilaria . . 4 Esposito Sabrina . . 5 Isernia Carla . . 6 Malgieri Gaetano . . 7 Pedone Paolo V. . 8 Fattorusso Roberto . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 55 _Page_last 57 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ML4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ML4 $ML4 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_ML4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ML4 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'DNA binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GRPAEPENPVLTPAVNPKKS VFPDYIVSLEDGRKFKSMKR HLGLLGMTPDEYRTKWDLPR DYPMVAPNYAATRSALAKAS GLGRKAAPVKKAPAKRKAKA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 PRO 4 ALA 5 GLU 6 PRO 7 GLU 8 ASN 9 PRO 10 VAL 11 LEU 12 THR 13 PRO 14 ALA 15 VAL 16 ASN 17 PRO 18 LYS 19 LYS 20 SER 21 VAL 22 PHE 23 PRO 24 ASP 25 TYR 26 ILE 27 VAL 28 SER 29 LEU 30 GLU 31 ASP 32 GLY 33 ARG 34 LYS 35 PHE 36 LYS 37 SER 38 MET 39 LYS 40 ARG 41 HIS 42 LEU 43 GLY 44 LEU 45 LEU 46 GLY 47 MET 48 THR 49 PRO 50 ASP 51 GLU 52 TYR 53 ARG 54 THR 55 LYS 56 TRP 57 ASP 58 LEU 59 PRO 60 ARG 61 ASP 62 TYR 63 PRO 64 MET 65 VAL 66 ALA 67 PRO 68 ASN 69 TYR 70 ALA 71 ALA 72 THR 73 ARG 74 SER 75 ALA 76 LEU 77 ALA 78 LYS 79 ALA 80 SER 81 GLY 82 LEU 83 GLY 84 ARG 85 LYS 86 ALA 87 ALA 88 PRO 89 VAL 90 LYS 91 LYS 92 ALA 93 PRO 94 ALA 95 LYS 96 ARG 97 LYS 98 ALA 99 LYS 100 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 DBJ BAB51289 "transcriptional regulator [Mesorhizobium loti MAFF303099]" 100.00 151 100.00 100.00 1.32e-63 REF WP_010912631 "MucR family transcriptional regulator [Mesorhizobium loti]" 100.00 151 100.00 100.00 1.32e-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 $ML4 'Mesorhizobium loti' 381 Eubacteria . Mesorhizobium loti 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 $ML4 'recombinant technology' . Escherichia coli . pET22b+ 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 $ML4 0.8 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ML4 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 0.2 M 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity INOVA' _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_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_CBCGCDCEHE_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDCEHE _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _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' 0.22 . M pH 6.8 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D (H)CCH-TOCSY' CBCGCDCEHE '3D 1H-15N TOCSY' '3D 1H-13C TOCSY' '3D HNHA' '3D HNHB' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ML4 _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 GLY H H 8.17 0.01 1 2 1 1 GLY HA2 H 3.64 0.01 1 3 1 1 GLY C C 174.73 0.30 1 4 1 1 GLY CA C 45.14 0.30 1 5 1 1 GLY N N 108.41 0.15 1 6 2 2 ARG H H 7.81 0.01 1 7 2 2 ARG HA H 4.42 0.01 1 8 2 2 ARG HB2 H 1.69 0.01 2 9 2 2 ARG HD2 H 2.53 0.01 2 10 2 2 ARG HG2 H 1.55 0.01 2 11 2 2 ARG CA C 55.15 0.30 1 12 2 2 ARG CB C 30.08 0.30 1 13 2 2 ARG CD C 40.35 0.30 1 14 2 2 ARG CG C 24.64 0.30 1 15 2 2 ARG N N 121.78 0.15 1 16 3 3 PRO HA H 4.51 0.01 1 17 3 3 PRO HB2 H 1.80 0.01 2 18 3 3 PRO HD2 H 3.71 0.01 2 19 3 3 PRO HG2 H 1.90 0.01 2 20 3 3 PRO C C 175.28 0.30 1 21 3 3 PRO CA C 62.81 0.30 1 22 3 3 PRO CB C 31.44 0.30 1 23 3 3 PRO CD C 50.46 0.30 1 24 3 3 PRO CG C 26.81 0.30 1 25 4 4 ALA H H 7.67 0.01 1 26 4 4 ALA HA H 3.64 0.01 1 27 4 4 ALA HB H 1.23 0.01 1 28 4 4 ALA C C 175.41 0.30 1 29 4 4 ALA CA C 53.06 0.30 1 30 4 4 ALA CB C 19.03 0.30 1 31 4 4 ALA N N 123.46 0.15 1 32 5 5 GLU H H 8.33 0.01 1 33 5 5 GLU HA H 4.47 0.01 1 34 5 5 GLU HB2 H 2.16 0.01 2 35 5 5 GLU HG2 H 2.33 0.01 2 36 5 5 GLU CA C 56.28 0.30 1 37 5 5 GLU CB C 30.01 0.30 1 38 5 5 GLU CG C 35.68 0.30 1 39 5 5 GLU N N 120.03 0.15 1 40 6 6 PRO HA H 4.31 0.01 1 41 6 6 PRO HB2 H 2.19 0.01 2 42 6 6 PRO HB3 H 1.79 0.01 2 43 6 6 PRO HD2 H 3.70 0.01 2 44 6 6 PRO HG2 H 2.11 0.01 2 45 6 6 PRO C C 176.08 0.30 1 46 6 6 PRO CA C 62.60 0.30 1 47 6 6 PRO CB C 31.92 0.30 1 48 6 6 PRO CD C 49.65 0.30 1 49 6 6 PRO CG C 27.02 0.30 1 50 7 7 GLU H H 8.43 0.01 1 51 7 7 GLU HA H 4.12 0.01 1 52 7 7 GLU HB2 H 1.88 0.01 2 53 7 7 GLU HG2 H 2.15 0.01 2 54 7 7 GLU C C 175.43 0.30 1 55 7 7 GLU CA C 56.08 0.30 1 56 7 7 GLU CB C 29.83 0.30 1 57 7 7 GLU CG C 35.59 0.30 1 58 7 7 GLU N N 121.12 0.15 1 59 8 8 ASN H H 8.32 0.01 1 60 8 8 ASN HA H 4.87 0.01 1 61 8 8 ASN HB2 H 2.72 0.01 2 62 8 8 ASN HB3 H 2.58 0.01 2 63 8 8 ASN HD21 H 7.53 0.01 2 64 8 8 ASN HD22 H 6.83 0.01 2 65 8 8 ASN CA C 50.14 0.30 1 66 8 8 ASN CB C 38.58 0.30 1 67 8 8 ASN N N 119.90 0.15 1 68 8 8 ASN ND2 N 113.17 0.15 1 69 9 9 PRO HA H 4.10 0.01 1 70 9 9 PRO HB2 H 2.57 0.01 2 71 9 9 PRO HD2 H 3.56 0.01 2 72 9 9 PRO HG2 H 2.16 0.01 2 73 9 9 PRO C C 176.86 0.30 1 74 9 9 PRO CA C 62.58 0.30 1 75 9 9 PRO CB C 31.62 0.30 1 76 9 9 PRO CD C 50.23 0.30 1 77 9 9 PRO CG C 26.77 0.30 1 78 10 10 VAL H H 8.13 0.01 1 79 10 10 VAL HA H 3.94 0.01 1 80 10 10 VAL HB H 1.91 0.01 1 81 10 10 VAL HG1 H 0.83 0.01 2 82 10 10 VAL C C 175.41 0.30 1 83 10 10 VAL CA C 61.97 0.30 1 84 10 10 VAL CB C 32.58 0.30 1 85 10 10 VAL CG1 C 20.58 0.30 2 86 10 10 VAL N N 120.91 0.15 1 87 11 11 LEU H H 8.23 0.01 1 88 11 11 LEU HA H 4.35 0.01 1 89 11 11 LEU HB2 H 1.37 0.01 2 90 11 11 LEU HD1 H 0.39 0.01 2 91 11 11 LEU HD2 H 0.48 0.01 2 92 11 11 LEU HG H 1.53 0.01 1 93 11 11 LEU C C 176.37 0.30 1 94 11 11 LEU CA C 54.13 0.30 1 95 11 11 LEU CB C 42.56 0.30 1 96 11 11 LEU CD1 C 24.54 0.30 2 97 11 11 LEU CD2 C 22.82 0.30 2 98 11 11 LEU CG C 26.54 0.30 1 99 11 11 LEU N N 127.01 0.15 1 100 12 12 THR H H 8.62 0.01 1 101 12 12 THR HA H 4.48 0.01 1 102 12 12 THR HB H 3.97 0.01 1 103 12 12 THR HG2 H 1.13 0.01 1 104 12 12 THR CA C 58.52 0.30 1 105 12 12 THR CB C 69.82 0.30 1 106 12 12 THR CG2 C 20.93 0.30 1 107 12 12 THR N N 119.38 0.15 1 108 13 13 PRO HA H 4.23 0.01 1 109 13 13 PRO HB2 H 2.18 0.01 2 110 13 13 PRO HB3 H 1.79 0.01 2 111 13 13 PRO HD2 H 3.81 0.01 2 112 13 13 PRO HG2 H 1.92 0.01 2 113 13 13 PRO C C 177.08 0.30 1 114 13 13 PRO CA C 61.96 0.30 1 115 13 13 PRO CB C 31.82 0.30 1 116 13 13 PRO CD C 50.02 0.30 1 117 13 13 PRO CG C 26.84 0.30 1 118 14 14 ALA H H 8.34 0.01 1 119 14 14 ALA HA H 4.01 0.01 1 120 14 14 ALA HB H 1.25 0.01 1 121 14 14 ALA C C 176.71 0.30 1 122 14 14 ALA CA C 54.13 0.30 1 123 14 14 ALA CB C 19.13 0.30 1 124 14 14 ALA N N 122.08 0.15 1 125 15 15 VAL H H 7.02 0.01 1 126 15 15 VAL HA H 4.14 0.01 1 127 15 15 VAL HB H 1.98 0.01 1 128 15 15 VAL HG1 H 0.70 0.01 2 129 15 15 VAL HG2 H 0.56 0.01 2 130 15 15 VAL C C 173.34 0.30 1 131 15 15 VAL CA C 57.87 0.30 1 132 15 15 VAL CB C 35.09 0.30 1 133 15 15 VAL CG1 C 21.18 0.30 2 134 15 15 VAL CG2 C 18.64 0.30 2 135 15 15 VAL N N 107.66 0.15 1 136 16 16 ASN H H 7.49 0.01 1 137 16 16 ASN HA H 4.52 0.01 1 138 16 16 ASN HB2 H 2.66 0.01 2 139 16 16 ASN HD21 H 7.49 0.01 2 140 16 16 ASN HD22 H 6.78 0.01 2 141 16 16 ASN CA C 52.27 0.30 1 142 16 16 ASN CB C 37.82 0.30 1 143 16 16 ASN N N 117.75 0.15 1 144 16 16 ASN ND2 N 112.49 0.15 1 145 17 17 PRO HA H 4.16 0.01 1 146 17 17 PRO HB2 H 1.93 0.01 2 147 17 17 PRO HB3 H 1.67 0.01 2 148 17 17 PRO HD2 H 3.72 0.01 2 149 17 17 PRO HG2 H 1.83 0.01 2 150 17 17 PRO C C 179.42 0.30 1 151 17 17 PRO CA C 65.63 0.30 1 152 17 17 PRO CB C 31.67 0.30 1 153 17 17 PRO CD C 50.12 0.30 1 154 17 17 PRO CG C 26.43 0.30 1 155 18 18 LYS H H 8.20 0.01 1 156 18 18 LYS HA H 4.20 0.01 1 157 18 18 LYS HB2 H 1.71 0.01 2 158 18 18 LYS HD2 H 1.60 0.01 2 159 18 18 LYS HE2 H 2.91 0.01 2 160 18 18 LYS HG2 H 1.36 0.01 2 161 18 18 LYS C C 175.99 0.30 1 162 18 18 LYS CA C 55.77 0.30 1 163 18 18 LYS CB C 32.46 0.30 1 164 18 18 LYS CD C 28.61 0.30 1 165 18 18 LYS CE C 42.02 0.30 1 166 18 18 LYS CG C 24.21 0.30 1 167 18 18 LYS N N 116.06 0.15 1 168 19 19 LYS H H 8.14 0.01 1 169 19 19 LYS HA H 4.14 0.01 1 170 19 19 LYS HB2 H 1.49 0.01 2 171 19 19 LYS HD2 H 1.39 0.01 2 172 19 19 LYS HE2 H 2.72 0.01 2 173 19 19 LYS HG2 H 1.37 0.01 2 174 19 19 LYS C C 173.33 0.30 1 175 19 19 LYS CA C 56.27 0.30 1 176 19 19 LYS CB C 32.02 0.30 1 177 19 19 LYS CD C 28.27 0.30 1 178 19 19 LYS CE C 41.56 0.30 1 179 19 19 LYS CG C 24.29 0.30 1 180 19 19 LYS N N 122.25 0.15 1 181 20 20 SER H H 7.54 0.01 1 182 20 20 SER HA H 4.33 0.01 1 183 20 20 SER HB2 H 3.63 0.01 2 184 20 20 SER C C 171.55 0.30 1 185 20 20 SER CA C 57.77 0.30 1 186 20 20 SER CB C 65.52 0.30 1 187 20 20 SER N N 109.59 0.15 1 188 21 21 VAL H H 7.78 0.01 1 189 21 21 VAL HA H 4.15 0.01 1 190 21 21 VAL HB H 1.93 0.01 1 191 21 21 VAL HG1 H 0.56 0.01 2 192 21 21 VAL C C 173.43 0.30 1 193 21 21 VAL CA C 62.74 0.30 1 194 21 21 VAL CB C 32.08 0.30 1 195 21 21 VAL CG1 C 20.44 0.30 2 196 21 21 VAL N N 122.81 0.15 1 197 22 22 PHE H H 8.60 0.01 1 198 22 22 PHE HA H 4.60 0.01 1 199 22 22 PHE HB2 H 2.51 0.01 2 200 22 22 PHE HD2 H 6.75 0.01 3 201 22 22 PHE CA C 54.02 0.30 1 202 22 22 PHE CB C 40.52 0.30 1 203 22 22 PHE N N 129.56 0.15 1 204 23 23 PRO HA H 3.87 0.01 1 205 23 23 PRO HB2 H 1.77 0.01 2 206 23 23 PRO HD2 H 3.13 0.01 2 207 23 23 PRO HG2 H 1.66 0.01 2 208 23 23 PRO C C 176.17 0.30 1 209 23 23 PRO CA C 66.07 0.30 1 210 23 23 PRO CB C 29.17 0.30 1 211 23 23 PRO CD C 50.24 0.30 1 212 23 23 PRO CG C 26.30 0.30 1 213 24 24 ASP H H 7.80 0.01 1 214 24 24 ASP HA H 4.82 0.01 1 215 24 24 ASP HB2 H 2.78 0.01 2 216 24 24 ASP HB3 H 2.45 0.01 2 217 24 24 ASP C C 175.24 0.30 1 218 24 24 ASP CA C 53.48 0.30 1 219 24 24 ASP CB C 42.65 0.30 1 220 24 24 ASP N N 106.50 0.15 1 221 25 25 TYR H H 6.95 0.01 1 222 25 25 TYR HA H 4.46 0.01 1 223 25 25 TYR HB2 H 2.89 0.01 2 224 25 25 TYR HE1 H 7.28 0.01 3 225 25 25 TYR C C 170.10 0.30 1 226 25 25 TYR CA C 56.93 0.30 1 227 25 25 TYR CB C 38.36 0.30 1 228 25 25 TYR CE1 C 117.27 0.30 1 229 25 25 TYR N N 113.53 0.15 1 230 26 26 ILE H H 9.23 0.01 1 231 26 26 ILE HA H 3.99 0.01 1 232 26 26 ILE HB H 1.69 0.01 1 233 26 26 ILE HD1 H 0.69 0.01 1 234 26 26 ILE HG12 H 1.29 0.01 2 235 26 26 ILE HG13 H 0.99 0.01 2 236 26 26 ILE HG2 H 0.72 0.01 1 237 26 26 ILE C C 174.76 0.30 1 238 26 26 ILE CA C 60.46 0.30 1 239 26 26 ILE CB C 37.96 0.30 1 240 26 26 ILE CD1 C 12.02 0.30 1 241 26 26 ILE CG1 C 26.72 0.30 1 242 26 26 ILE CG2 C 17.09 0.30 1 243 26 26 ILE N N 119.44 0.15 1 244 27 27 VAL H H 9.35 0.01 1 245 27 27 VAL HA H 4.38 0.01 1 246 27 27 VAL HB H 1.90 0.01 1 247 27 27 VAL HG1 H 1.13 0.01 2 248 27 27 VAL HG2 H 0.69 0.01 2 249 27 27 VAL C C 175.91 0.30 1 250 27 27 VAL CA C 60.95 0.30 1 251 27 27 VAL CB C 32.48 0.30 1 252 27 27 VAL CG1 C 21.39 0.30 2 253 27 27 VAL N N 126.72 0.15 1 254 28 28 SER H H 9.13 0.01 1 255 28 28 SER HA H 4.14 0.01 1 256 28 28 SER HB2 H 3.60 0.01 2 257 28 28 SER C C 176.80 0.30 1 258 28 28 SER CA C 57.96 0.30 1 259 28 28 SER CB C 63.28 0.30 1 260 28 28 SER N N 120.56 0.15 1 261 29 29 LEU H H 8.40 0.01 1 262 29 29 LEU HA H 3.80 0.01 1 263 29 29 LEU HB2 H 0.24 0.01 2 264 29 29 LEU HB3 H -0.16 0.01 2 265 29 29 LEU HD1 H 0.47 0.01 2 266 29 29 LEU HG H 0.39 0.01 1 267 29 29 LEU C C 177.30 0.30 1 268 29 29 LEU CA C 55.68 0.30 1 269 29 29 LEU CB C 37.70 0.30 1 270 29 29 LEU CD1 C 23.26 0.30 1 271 29 29 LEU CG C 25.35 0.30 1 272 29 29 LEU N N 127.87 0.15 1 273 30 30 GLU H H 8.49 0.01 1 274 30 30 GLU HA H 4.16 0.01 1 275 30 30 GLU HB2 H 2.29 0.01 2 276 30 30 GLU HB3 H 1.98 0.01 2 277 30 30 GLU HG2 H 2.44 0.01 2 278 30 30 GLU HG3 H 2.63 0.01 2 279 30 30 GLU C C 177.59 0.30 1 280 30 30 GLU CA C 57.77 0.30 1 281 30 30 GLU CB C 29.30 0.30 1 282 30 30 GLU CG C 35.63 0.30 1 283 30 30 GLU N N 116.62 0.15 1 284 31 31 ASP H H 7.13 0.01 1 285 31 31 ASP HA H 4.44 0.01 1 286 31 31 ASP HB2 H 2.48 0.01 2 287 31 31 ASP HB3 H 2.72 0.01 2 288 31 31 ASP C C 176.8 0.30 1 289 31 31 ASP CA C 52.33 0.30 1 290 31 31 ASP CB C 42.28 0.30 1 291 31 31 ASP N N 112.12 0.15 1 292 32 32 GLY H H 7.98 0.01 1 293 32 32 GLY HA2 H 3.87 0.01 2 294 32 32 GLY HA3 H 3.47 0.01 2 295 32 32 GLY C C 174.50 0.30 1 296 32 32 GLY CA C 45.54 0.30 1 297 32 32 GLY N N 109.03 0.15 1 298 33 33 ARG H H 7.93 0.01 1 299 33 33 ARG HA H 4.10 0.01 1 300 33 33 ARG HB2 H 1.91 0.01 2 301 33 33 ARG HD2 H 2.99 0.01 2 302 33 33 ARG HG2 H 1.73 0.01 2 303 33 33 ARG C C 173.31 0.30 1 304 33 33 ARG CA C 56.71 0.30 1 305 33 33 ARG CB C 30.61 0.30 1 306 33 33 ARG CD C 41.12 0.30 1 307 33 33 ARG CG C 24.61 0.30 1 308 33 33 ARG N N 120.28 0.15 1 309 34 34 LYS H H 7.49 0.01 1 310 34 34 LYS HA H 3.95 0.01 1 311 34 34 LYS HB2 H 2.01 0.01 2 312 34 34 LYS HD2 H 1.72 0.01 2 313 34 34 LYS HE2 H 3.09 0.01 2 314 34 34 LYS HG2 H 1.48 0.01 2 315 34 34 LYS C C 175.82 0.30 1 316 34 34 LYS CA C 54.83 0.30 1 317 34 34 LYS CB C 33.50 0.30 1 318 34 34 LYS CD C 30.18 0.30 1 319 34 34 LYS CE C 39.32 0.30 1 320 34 34 LYS CG C 24.37 0.30 1 321 34 34 LYS N N 117.47 0.15 1 322 35 35 PHE H H 9.34 0.01 1 323 35 35 PHE HA H 4.51 0.01 1 324 35 35 PHE HB2 H 3.01 0.01 2 325 35 35 PHE HD2 H 7.29 0.01 3 326 35 35 PHE C C 175.03 0.30 1 327 35 35 PHE CA C 57.12 0.30 1 328 35 35 PHE CB C 42.65 0.30 1 329 35 35 PHE CD2 C 132.74 0.30 3 330 35 35 PHE N N 120.56 0.15 1 331 36 36 LYS H H 8.77 0.01 1 332 36 36 LYS HA H 4.15 0.01 1 333 36 36 LYS HB2 H 1.50 0.01 2 334 36 36 LYS HD2 H 1.19 0.01 2 335 36 36 LYS HE2 H 2.73 0.01 2 336 36 36 LYS HG2 H 1.29 0.01 2 337 36 36 LYS C C 175.10 0.30 1 338 36 36 LYS CA C 59.21 0.30 1 339 36 36 LYS CB C 32.33 0.30 1 340 36 36 LYS CD C 28.58 0.30 1 341 36 36 LYS CE C 41.39 0.30 1 342 36 36 LYS CG C 24.83 0.30 1 343 36 36 LYS N N 122.53 0.15 1 344 37 37 SER H H 7.44 0.01 1 345 37 37 SER HA H 5.03 0.01 1 346 37 37 SER HB2 H 3.64 0.01 2 347 37 37 SER C C 174.76 0.30 1 348 37 37 SER CA C 55.16 0.30 1 349 37 37 SER CB C 63.93 0.30 1 350 37 37 SER N N 107.90 0.15 1 351 38 38 MET H H 8.97 0.01 1 352 38 38 MET HA H 4.12 0.01 1 353 38 38 MET HB2 H 2.16 0.01 2 354 38 38 MET HG2 H 3.00 0.01 2 355 38 38 MET C C 175.83 0.30 1 356 38 38 MET CA C 56.01 0.30 1 357 38 38 MET CB C 35.47 0.30 1 358 38 38 MET CE C 16.91 0.30 1 359 38 38 MET CG C 29.56 0.30 1 360 38 38 MET N N 123.66 0.15 1 361 39 39 LYS H H 7.71 0.01 1 362 39 39 LYS HA H 4.15 0.01 1 363 39 39 LYS HB2 H 1.72 0.01 2 364 39 39 LYS HD2 H 1.57 0.01 2 365 39 39 LYS HE2 H 3.55 0.01 2 366 39 39 LYS HG2 H 1.20 0.01 2 367 39 39 LYS C C 176.68 0.30 1 368 39 39 LYS CA C 60.95 0.30 1 369 39 39 LYS CB C 31.71 0.30 1 370 39 39 LYS CD C 29.58 0.30 1 371 39 39 LYS CE C 42.96 0.30 1 372 39 39 LYS CG C 26.84 0.30 1 373 39 39 LYS N N 118.87 0.15 1 374 40 40 ARG H H 8.25 0.01 1 375 40 40 ARG HA H 3.99 0.01 1 376 40 40 ARG HB2 H 1.85 0.01 2 377 40 40 ARG HD2 H 3.17 0.01 2 378 40 40 ARG HG2 H 1.50 0.01 2 379 40 40 ARG CA C 58.88 0.30 1 380 40 40 ARG CB C 28.89 0.30 1 381 40 40 ARG CD C 42.70 0.30 1 382 40 40 ARG CG C 26.88 0.30 1 383 40 40 ARG N N 119.15 0.15 1 384 41 41 HIS HA H 3.77 0.01 1 385 41 41 HIS HB2 H 2.68 0.01 2 386 41 41 HIS HB3 H 2.33 0.01 2 387 41 41 HIS HD2 H 6.85 0.01 1 388 41 41 HIS HE1 H 7.66 0.01 1 389 41 41 HIS C C 176.07 0.30 1 390 41 41 HIS CA C 54.79 0.30 1 391 41 41 HIS CB C 30.48 0.30 1 392 41 41 HIS ND1 N 224.73 0.15 1 393 41 41 HIS NE2 N 181.06 0.15 1 394 42 42 LEU H H 7.98 0.01 1 395 42 42 LEU HA H 4.08 0.01 1 396 42 42 LEU HB2 H 1.43 0.01 2 397 42 42 LEU HD1 H 0.24 0.01 2 398 42 42 LEU HG H 1.52 0.01 1 399 42 42 LEU C C 179.15 0.30 1 400 42 42 LEU CA C 57.33 0.30 1 401 42 42 LEU CB C 39.52 0.30 1 402 42 42 LEU CD1 C 22.27 0.30 2 403 42 42 LEU CG C 26.01 0.30 1 404 42 42 LEU N N 115.50 0.15 1 405 43 43 GLY H H 7.89 0.01 1 406 43 43 GLY HA2 H 3.78 0.01 2 407 43 43 GLY C C 175.36 0.30 1 408 43 43 GLY CA C 46.76 0.30 1 409 43 43 GLY N N 106.50 0.15 1 410 44 44 LEU H H 7.98 0.01 1 411 44 44 LEU HA H 4.01 0.01 1 412 44 44 LEU HB2 H 1.90 0.01 2 413 44 44 LEU HD1 H 0.83 0.01 2 414 44 44 LEU HD2 H 0.77 0.01 2 415 44 44 LEU HG H 1.64 0.01 1 416 44 44 LEU C C 178.69 0.30 1 417 44 44 LEU CA C 57.12 0.30 1 418 44 44 LEU CB C 41.08 0.30 1 419 44 44 LEU CD1 C 23.89 0.30 2 420 44 44 LEU CD2 C 22.02 0.30 2 421 44 44 LEU CG C 26.45 0.30 1 422 44 44 LEU N N 123.65 0.15 1 423 45 45 LEU H H 7.33 0.01 1 424 45 45 LEU HA H 4.13 0.01 1 425 45 45 LEU HB2 H 1.54 0.01 2 426 45 45 LEU HD1 H 0.83 0.01 2 427 45 45 LEU HD2 H 0.77 0.01 2 428 45 45 LEU HG H 1.41 0.01 1 429 45 45 LEU C C 178.67 0.30 1 430 45 45 LEU CA C 54.52 0.30 1 431 45 45 LEU CB C 42.18 0.30 1 432 45 45 LEU CD1 C 24.53 0.30 2 433 45 45 LEU CD2 C 22.64 0.30 2 434 45 45 LEU CG C 26.54 0.30 1 435 45 45 LEU N N 118.15 0.15 1 436 46 46 GLY H H 7.77 0.01 1 437 46 46 GLY HA2 H 3.92 0.01 2 438 46 46 GLY C C 177.64 0.30 1 439 46 46 GLY CA C 45.82 0.30 1 440 46 46 GLY N N 108.19 0.15 1 441 47 47 MET H H 8.01 0.01 1 442 47 47 MET HA H 4.98 0.01 1 443 47 47 MET HB2 H 2.02 0.01 2 444 47 47 MET HB3 H 1.69 0.01 2 445 47 47 MET HE H 2.00 0.01 1 446 47 47 MET HG2 H 2.43 0.01 2 447 47 47 MET HG3 H 2.40 0.01 2 448 47 47 MET C C 174.87 0.30 1 449 47 47 MET CA C 50.77 0.30 1 450 47 47 MET CB C 33.15 0.30 1 451 47 47 MET CE C 17.83 0.30 1 452 47 47 MET CG C 30.17 0.30 1 453 47 47 MET N N 118.59 0.15 1 454 48 48 THR H H 8.45 0.01 1 455 48 48 THR HA H 4.62 0.01 1 456 48 48 THR HB H 4.25 0.01 1 457 48 48 THR HG2 H 1.20 0.01 1 458 48 48 THR CA C 58.89 0.30 1 459 48 48 THR CB C 68.41 0.30 1 460 48 48 THR CG2 C 21.08 0.30 1 461 48 48 THR N N 112.12 0.15 1 462 49 49 PRO HA H 4.06 0.01 1 463 49 49 PRO HB2 H 2.46 0.01 2 464 49 49 PRO HB3 H 1.30 0.01 2 465 49 49 PRO HD2 H 3.98 0.01 2 466 49 49 PRO HD3 H 3.86 0.01 2 467 49 49 PRO HG2 H 2.29 0.01 2 468 49 49 PRO C C 177.58 0.30 1 469 49 49 PRO CA C 66.36 0.30 1 470 49 49 PRO CB C 32.20 0.30 1 471 49 49 PRO CD C 50.05 0.30 1 472 49 49 PRO CG C 27.24 0.30 1 473 50 50 ASP H H 8.24 0.01 1 474 50 50 ASP HA H 4.45 0.01 1 475 50 50 ASP HB2 H 2.57 0.01 2 476 50 50 ASP HB3 H 2.48 0.01 2 477 50 50 ASP C C 178.54 0.30 1 478 50 50 ASP CA C 57.40 0.30 1 479 50 50 ASP CB C 40.22 0.30 1 480 50 50 ASP N N 114.65 0.15 1 481 51 51 GLU H H 7.88 0.01 1 482 51 51 GLU HA H 3.85 0.01 1 483 51 51 GLU HB2 H 1.80 0.01 2 484 51 51 GLU HG2 H 2.29 0.01 2 485 51 51 GLU C C 178.81 0.30 1 486 51 51 GLU CA C 58.59 0.30 1 487 51 51 GLU CB C 29.33 0.30 1 488 51 51 GLU CG C 36.53 0.30 1 489 51 51 GLU N N 121.69 0.15 1 490 52 52 TYR H H 8.28 0.01 1 491 52 52 TYR HA H 4.18 0.01 1 492 52 52 TYR HB2 H 2.90 0.01 2 493 52 52 TYR HD2 H 6.85 0.01 3 494 52 52 TYR HE1 H 7.14 0.01 3 495 52 52 TYR HH H 10.99 0.01 1 496 52 52 TYR C C 175.89 0.30 1 497 52 52 TYR CA C 61.71 0.30 1 498 52 52 TYR CB C 39.27 0.30 1 499 52 52 TYR CD2 C 129.51 0.30 3 500 52 52 TYR CE1 C 123.24 0.30 3 501 52 52 TYR N N 122.25 0.15 1 502 53 53 ARG H H 8.47 0.01 1 503 53 53 ARG HA H 3.69 0.01 1 504 53 53 ARG HB2 H 1.92 0.01 2 505 53 53 ARG HB3 H 1.63 0.01 2 506 53 53 ARG HD2 H 3.14 0.01 2 507 53 53 ARG HG2 H 2.10 0.01 2 508 53 53 ARG HG3 H 1.29 0.01 2 509 53 53 ARG C C 178.11 0.30 1 510 53 53 ARG CA C 59.55 0.30 1 511 53 53 ARG CB C 29.49 0.30 1 512 53 53 ARG CD C 42.58 0.30 1 513 53 53 ARG CG C 26.87 0.30 1 514 53 53 ARG N N 116.06 0.15 1 515 54 54 THR H H 8.15 0.01 1 516 54 54 THR HA H 3.88 0.01 1 517 54 54 THR HB H 4.01 0.01 1 518 54 54 THR HG2 H 1.07 0.01 1 519 54 54 THR C C 176.25 0.30 1 520 54 54 THR CA C 65.71 0.30 1 521 54 54 THR CB C 68.51 0.30 1 522 54 54 THR CG2 C 21.19 0.30 1 523 54 54 THR N N 114.09 0.15 1 524 55 55 LYS H H 8.07 0.01 1 525 55 55 LYS HA H 4.00 0.01 1 526 55 55 LYS HB2 H 1.53 0.01 2 527 55 55 LYS HB3 H 1.38 0.01 2 528 55 55 LYS HD2 H 1.09 0.01 2 529 55 55 LYS HD3 H 1.85 0.01 2 530 55 55 LYS HE2 H 2.74 0.01 2 531 55 55 LYS HG2 H 1.11 0.01 2 532 55 55 LYS HG3 H 0.81 0.01 2 533 55 55 LYS C C 176.66 0.30 1 534 55 55 LYS CA C 58.89 0.30 1 535 55 55 LYS CB C 32.57 0.30 1 536 55 55 LYS CD C 28.51 0.30 1 537 55 55 LYS CE C 41.46 0.30 1 538 55 55 LYS CG C 20.65 0.30 1 539 55 55 LYS N N 123.94 0.15 1 540 56 56 TRP H H 6.84 0.01 1 541 56 56 TRP HA H 4.48 0.01 1 542 56 56 TRP HB2 H 3.19 0.01 2 543 56 56 TRP HB3 H 2.14 0.01 2 544 56 56 TRP HD1 H 6.93 0.01 1 545 56 56 TRP HE1 H 10.14 0.01 1 546 56 56 TRP HE3 H 7.13 0.01 1 547 56 56 TRP HZ2 H 7.00 0.01 1 548 56 56 TRP HZ3 H 6.17 0.01 1 549 56 56 TRP C C 173.04 0.30 1 550 56 56 TRP CA C 54.88 0.30 1 551 56 56 TRP CB C 29.49 0.30 1 552 56 56 TRP CD1 C 128.71 0.30 1 553 56 56 TRP CZ2 C 114.21 0.30 1 554 56 56 TRP CZ3 C 123.87 0.30 1 555 56 56 TRP N N 113.81 0.15 1 556 56 56 TRP NE1 N 128.15 0.15 1 557 57 57 ASP H H 7.58 0.01 1 558 57 57 ASP HA H 4.16 0.01 1 559 57 57 ASP HB2 H 3.03 0.01 2 560 57 57 ASP HB3 H 2.38 0.01 2 561 57 57 ASP C C 174.35 0.30 1 562 57 57 ASP CA C 54.60 0.30 1 563 57 57 ASP CB C 38.92 0.30 1 564 57 57 ASP N N 119.15 0.15 1 565 58 58 LEU H H 8.69 0.01 1 566 58 58 LEU HA H 4.52 0.01 1 567 58 58 LEU HB2 H 1.19 0.01 2 568 58 58 LEU HB3 H 1.10 0.01 2 569 58 58 LEU HD1 H -0.26 0.01 2 570 58 58 LEU HD2 H 0.45 0.01 2 571 58 58 LEU HG H 1.50 0.01 1 572 58 58 LEU CA C 51.61 0.30 1 573 58 58 LEU CB C 40.13 0.30 1 574 58 58 LEU CD1 C 23.42 0.30 2 575 58 58 LEU CD2 C 20.51 0.30 2 576 58 58 LEU CG C 25.64 0.30 1 577 58 58 LEU N N 118.03 0.15 1 578 59 59 PRO HA H 4.10 0.01 1 579 59 59 PRO HB2 H 2.19 0.01 2 580 59 59 PRO HB3 H 1.80 0.01 2 581 59 59 PRO HD2 H 3.87 0.01 2 582 59 59 PRO HD3 H 3.56 0.01 2 583 59 59 PRO HG2 H 1.93 0.01 2 584 59 59 PRO C C 176.87 0.30 1 585 59 59 PRO CA C 62.64 0.30 1 586 59 59 PRO CB C 31.71 0.30 1 587 59 59 PRO CD C 50.10 0.30 1 588 59 59 PRO CG C 26.79 0.30 1 589 60 60 ARG H H 8.59 0.01 1 590 60 60 ARG HA H 3.84 0.01 1 591 60 60 ARG HB2 H 1.79 0.01 2 592 60 60 ARG HD2 H 3.12 0.01 2 593 60 60 ARG HG2 H 1.66 0.01 2 594 60 60 ARG C C 175.33 0.30 1 595 60 60 ARG CA C 58.05 0.30 1 596 60 60 ARG CB C 29.21 0.30 1 597 60 60 ARG CG C 26.15 0.30 1 598 60 60 ARG N N 119.44 0.15 1 599 61 61 ASP H H 7.96 0.01 1 600 61 61 ASP HA H 4.42 0.01 1 601 61 61 ASP HB2 H 2.75 0.01 2 602 61 61 ASP HB3 H 2.41 0.01 2 603 61 61 ASP C C 175.59 0.30 1 604 61 61 ASP CA C 51.39 0.30 1 605 61 61 ASP CB C 39.29 0.30 1 606 61 61 ASP N N 112.97 0.15 1 607 62 62 TYR H H 7.82 0.01 1 608 62 62 TYR HA H 4.40 0.01 1 609 62 62 TYR HB2 H 3.05 0.01 2 610 62 62 TYR HB3 H 2.57 0.01 2 611 62 62 TYR HD2 H 6.97 0.01 3 612 62 62 TYR HE2 H 6.75 0.01 3 613 62 62 TYR CA C 56.84 0.30 1 614 62 62 TYR CB C 39.37 0.30 1 615 62 62 TYR CD2 C 132.35 0.30 3 616 62 62 TYR N N 125.34 0.15 1 617 63 63 PRO HA H 4.11 0.01 1 618 63 63 PRO HB2 H 2.36 0.01 2 619 63 63 PRO HB3 H 2.05 0.01 2 620 63 63 PRO HD2 H 3.34 0.01 2 621 63 63 PRO HD3 H 3.42 0.01 2 622 63 63 PRO HG2 H 2.11 0.01 2 623 63 63 PRO HG3 H 1.55 0.01 2 624 63 63 PRO C C 173.18 0.30 1 625 63 63 PRO CA C 62.64 0.30 1 626 63 63 PRO CB C 32.51 0.30 1 627 63 63 PRO CD C 49.83 0.30 1 628 63 63 PRO CG C 26.82 0.30 1 629 64 64 MET H H 7.97 0.01 1 630 64 64 MET HA H 4.93 0.01 1 631 64 64 MET HB2 H 2.02 0.01 2 632 64 64 MET HE H 1.98 0.01 1 633 64 64 MET HG2 H 2.88 0.01 2 634 64 64 MET C C 175.57 0.30 1 635 64 64 MET CA C 53.99 0.30 1 636 64 64 MET CB C 35.67 0.30 1 637 64 64 MET CE C 19.41 0.30 1 638 64 64 MET CG C 33.43 0.30 1 639 64 64 MET N N 109.03 0.15 1 640 65 65 VAL H H 7.34 0.01 1 641 65 65 VAL HA H 4.58 0.01 1 642 65 65 VAL HB H 1.85 0.01 1 643 65 65 VAL HG1 H 0.84 0.01 2 644 65 65 VAL HG2 H 1.01 0.01 2 645 65 65 VAL C C 173.81 0.30 1 646 65 65 VAL CA C 59.55 0.30 1 647 65 65 VAL CB C 34.72 0.30 1 648 65 65 VAL CG1 C 20.46 0.30 2 649 65 65 VAL CG2 C 20.77 0.30 2 650 65 65 VAL N N 118.31 0.15 1 651 66 66 ALA H H 8.61 0.01 1 652 66 66 ALA HA H 4.47 0.01 1 653 66 66 ALA HB H 1.28 0.01 1 654 66 66 ALA CA C 50.59 0.01 1 655 66 66 ALA CB C 16.51 0.01 1 656 66 66 ALA N N 130.12 0.15 1 657 67 67 PRO HA H 4.17 0.01 1 658 67 67 PRO HB2 H 2.23 0.01 2 659 67 67 PRO HD2 H 3.42 0.01 2 660 67 67 PRO HG2 H 1.86 0.01 2 661 67 67 PRO C C 178.18 0.30 1 662 67 67 PRO CA C 65.77 0.30 1 663 67 67 PRO CB C 31.71 0.30 1 664 67 67 PRO CD C 50.22 0.30 1 665 67 67 PRO CG C 26.71 0.30 1 666 68 68 ASN H H 8.92 0.01 1 667 68 68 ASN HA H 4.41 0.01 1 668 68 68 ASN HB2 H 2.48 0.01 2 669 68 68 ASN HD21 H 7.56 0.01 2 670 68 68 ASN HD22 H 6.87 0.01 2 671 68 68 ASN C C 175.28 0.30 1 672 68 68 ASN CA C 54.13 0.30 1 673 68 68 ASN CB C 36.38 0.30 1 674 68 68 ASN N N 113.90 0.15 1 675 68 68 ASN ND2 N 111.07 0.15 1 676 69 69 TYR H H 8.14 0.01 1 677 69 69 TYR HA H 4.46 0.01 1 678 69 69 TYR HB2 H 3.19 0.01 2 679 69 69 TYR HB3 H 2.65 0.01 2 680 69 69 TYR HD2 H 7.03 0.01 3 681 69 69 TYR HE2 H 6.70 0.01 3 682 69 69 TYR C C 176.10 0.30 1 683 69 69 TYR CA C 58.13 0.30 1 684 69 69 TYR CB C 38.45 0.30 1 685 69 69 TYR CE2 C 117.39 0.30 3 686 69 69 TYR N N 119.15 0.15 1 687 70 70 ALA H H 8.02 0.01 1 688 70 70 ALA HA H 4.22 0.01 1 689 70 70 ALA HB H 1.49 0.01 1 690 70 70 ALA C C 177.65 0.30 1 691 70 70 ALA CA C 52.11 0.30 1 692 70 70 ALA CB C 18.70 0.30 1 693 70 70 ALA N N 119.15 0.15 1 694 71 71 ALA H H 8.01 0.01 1 695 71 71 ALA HA H 4.20 0.01 1 696 71 71 ALA HB H 1.49 0.01 1 697 71 71 ALA C C 177.96 0.30 1 698 71 71 ALA CA C 52.02 0.30 1 699 71 71 ALA CB C 18.58 0.30 1 700 71 71 ALA N N 121.65 0.15 1 701 72 72 THR H H 7.80 0.01 1 702 72 72 THR HA H 4.14 0.01 1 703 72 72 THR HB H 4.04 0.01 1 704 72 72 THR HG2 H 1.13 0.01 1 705 72 72 THR C C 175.81 0.30 1 706 72 72 THR CA C 62.07 0.30 1 707 72 72 THR CB C 69.16 0.30 1 708 72 72 THR CG2 C 21.19 0.30 1 709 72 72 THR N N 112.28 0.15 1 710 73 73 ARG H H 8.15 0.01 1 711 73 73 ARG HA H 4.11 0.01 1 712 73 73 ARG HB2 H 1.54 0.01 2 713 73 73 ARG HD2 H 3.04 0.01 2 714 73 73 ARG HG2 H 1.48 0.01 2 715 73 73 ARG C C 176.46 0.30 1 716 73 73 ARG CA C 56.66 0.30 1 717 73 73 ARG CB C 30.11 0.30 1 718 73 73 ARG CD C 42.75 0.30 1 719 73 73 ARG CG C 26.60 0.30 1 720 73 73 ARG N N 119.44 0.15 1 721 74 74 SER H H 8.22 0.01 1 722 74 74 SER HA H 4.32 0.01 1 723 74 74 SER HB2 H 3.80 0.01 2 724 74 74 SER C C 174.35 0.30 1 725 74 74 SER CA C 58.16 0.30 1 726 74 74 SER CB C 63.35 0.30 1 727 74 74 SER N N 117.73 0.15 1 728 75 75 ALA H H 8.16 0.01 1 729 75 75 ALA HA H 3.95 0.01 1 730 75 75 ALA HB H 1.53 0.01 1 731 75 75 ALA C C 177.86 0.30 1 732 75 75 ALA CA C 54.41 0.30 1 733 75 75 ALA CB C 18.66 0.30 1 734 75 75 ALA N N 125.90 0.15 1 735 76 76 LEU H H 7.93 0.01 1 736 76 76 LEU HA H 4.20 0.01 1 737 76 76 LEU HB2 H 1.52 0.01 2 738 76 76 LEU HD1 H 0.81 0.01 2 739 76 76 LEU HD2 H 0.98 0.01 2 740 76 76 LEU HG H 1.69 0.01 1 741 76 76 LEU C C 177.13 0.30 1 742 76 76 LEU CA C 55.25 0.30 1 743 76 76 LEU CB C 41.81 0.30 1 744 76 76 LEU CD1 C 28.62 0.30 2 745 76 76 LEU CD2 C 24.48 0.30 2 746 76 76 LEU CG C 28.62 0.30 1 747 76 76 LEU N N 120.00 0.15 1 748 77 77 ALA H H 7.93 0.01 1 749 77 77 ALA HA H 4.14 0.01 1 750 77 77 ALA HB H 1.29 0.01 1 751 77 77 ALA C C 173.57 0.30 1 752 77 77 ALA CA C 52.64 0.30 1 753 77 77 ALA CB C 18.75 0.30 1 754 77 77 ALA N N 123.90 0.15 1 755 78 78 LYS H H 7.98 0.01 1 756 78 78 LYS HA H 4.12 0.01 1 757 78 78 LYS HB2 H 1.92 0.01 2 758 78 78 LYS HB3 H 1.52 0.01 2 759 78 78 LYS HD2 H 0.82 0.01 2 760 78 78 LYS HE2 H 3.30 0.01 2 761 78 78 LYS HE3 H 3.10 0.01 2 762 78 78 LYS HG2 H 1.21 0.01 2 763 78 78 LYS C C 176.26 0.30 1 764 78 78 LYS CA C 56.28 0.30 1 765 78 78 LYS CB C 32.57 0.30 1 766 78 78 LYS CD C 28.57 0.30 1 767 78 78 LYS CE C 41.69 0.30 1 768 78 78 LYS CG C 24.24 0.30 1 769 78 78 LYS N N 119.15 0.15 1 770 79 79 ALA H H 8.09 0.01 1 771 79 79 ALA HA H 4.23 0.01 1 772 79 79 ALA HB H 1.29 0.01 1 773 79 79 ALA C C 177.36 0.30 1 774 79 79 ALA CA C 52.36 0.30 1 775 79 79 ALA CB C 18.85 0.30 1 776 79 79 ALA N N 124.24 0.15 1 777 80 80 SER H H 8.11 0.01 1 778 80 80 SER HA H 4.27 0.01 1 779 80 80 SER HB2 H 3.81 0.01 2 780 80 80 SER C C 174.60 0.30 1 781 80 80 SER CA C 58.24 0.30 1 782 80 80 SER CB C 63.37 0.30 1 783 80 80 SER N N 114.53 0.15 1 784 81 81 GLY H H 8.25 0.01 1 785 81 81 GLY HA2 H 3.86 0.01 2 786 81 81 GLY C C 173.80 0.30 1 787 81 81 GLY CA C 45.17 0.30 1 788 81 81 GLY N N 110.36 0.15 1 789 82 82 LEU H H 8.02 0.01 1 790 82 82 LEU HA H 4.39 0.01 1 791 82 82 LEU HB2 H 2.52 0.01 2 792 82 82 LEU HB3 H 2.36 0.01 2 793 82 82 LEU HD1 H 0.82 0.01 2 794 82 82 LEU HD2 H 0.99 0.01 2 795 82 82 LEU HG H 1.67 0.01 1 796 82 82 LEU C C 177.49 0.30 1 797 82 82 LEU CA C 54.93 0.30 1 798 82 82 LEU CB C 41.66 0.30 1 799 82 82 LEU CD1 C 28.68 0.30 2 800 82 82 LEU CD2 C 24.36 0.30 2 801 82 82 LEU CG C 28.69 0.30 1 802 82 82 LEU N N 121.40 0.15 1 803 83 83 GLY H H 8.36 0.01 1 804 83 83 GLY HA2 H 3.82 0.01 2 805 83 83 GLY C C 175.72 0.30 1 806 83 83 GLY CA C 44.98 0.30 1 807 83 83 GLY N N 109.31 0.15 1 808 84 84 ARG H H 7.91 0.01 1 809 84 84 ARG HA H 4.16 0.01 1 810 84 84 ARG HB2 H 1.65 0.01 2 811 84 84 ARG HD2 H 2.91 0.01 2 812 84 84 ARG HG2 H 2.15 0.01 2 813 84 84 ARG HG3 H 1.72 0.01 2 814 84 84 ARG C C 174.50 0.30 1 815 84 84 ARG CA C 56.05 0.30 1 816 84 84 ARG CB C 32.40 0.30 1 817 84 84 ARG CD C 41.60 0.30 1 818 84 84 ARG CG C 24.23 0.30 1 819 84 84 ARG N N 119.03 0.15 1 820 85 85 LYS H H 8.08 0.01 1 821 85 85 LYS HA H 4.22 0.01 1 822 85 85 LYS HB2 H 1.76 0.01 2 823 85 85 LYS HD2 H 1.60 0.01 2 824 85 85 LYS HE2 H 2.85 0.01 2 825 85 85 LYS HG2 H 1.38 0.01 2 826 85 85 LYS C C 175.50 0.30 1 827 85 85 LYS CA C 55.71 0.30 1 828 85 85 LYS CB C 32.65 0.30 1 829 85 85 LYS CD C 29.21 0.30 1 830 85 85 LYS CE C 42.02 0.30 1 831 85 85 LYS CG C 24.52 0.30 1 832 85 85 LYS N N 122.15 0.15 1 833 86 86 ALA H H 8.13 0.01 1 834 86 86 ALA HA H 4.19 0.01 1 835 86 86 ALA HB H 1.25 0.01 1 836 86 86 ALA C C 176.30 0.30 1 837 86 86 ALA CA C 51.71 0.30 1 838 86 86 ALA CB C 19.13 0.30 1 839 86 86 ALA N N 125.60 0.15 1 840 87 87 ALA H H 8.18 0.01 1 841 87 87 ALA HA H 4.17 0.01 1 842 87 87 ALA HB H 1.27 0.01 1 843 87 87 ALA CA C 49.84 0.30 1 844 87 87 ALA CB C 17.91 0.30 1 845 87 87 ALA N N 125.13 0.15 1 846 88 88 PRO HA H 4.30 0.01 1 847 88 88 PRO HB2 H 2.19 0.01 2 848 88 88 PRO HB3 H 1.79 0.01 2 849 88 88 PRO HD2 H 3.70 0.01 2 850 88 88 PRO HD3 H 3.55 0.01 2 851 88 88 PRO HG2 H 1.93 0.01 2 852 88 88 PRO C C 176.86 0.30 1 853 88 88 PRO CA C 62.33 0.30 1 854 88 88 PRO CB C 31.71 0.30 1 855 88 88 PRO CD C 50.04 0.30 1 856 88 88 PRO CG C 26.89 0.30 1 857 89 89 VAL H H 8.14 0.01 1 858 89 89 VAL HA H 3.96 0.01 1 859 89 89 VAL HB H 1.95 0.01 1 860 89 89 VAL HG1 H 0.86 0.01 2 861 89 89 VAL C C 175.52 0.30 1 862 89 89 VAL CA C 61.70 0.30 1 863 89 89 VAL CB C 32.02 0.30 1 864 89 89 VAL CG1 C 20.46 0.30 2 865 89 89 VAL N N 120.84 0.15 1 866 90 90 LYS H H 8.28 0.01 1 867 90 90 LYS HA H 4.19 0.01 1 868 90 90 LYS HB2 H 1.61 0.01 2 869 90 90 LYS HD2 H 1.59 0.01 2 870 90 90 LYS HE2 H 2.90 0.01 2 871 90 90 LYS HG2 H 1.49 0.01 2 872 90 90 LYS HG3 H 1.21 0.01 2 873 90 90 LYS C C 177.65 0.30 1 874 90 90 LYS CA C 55.46 0.30 1 875 90 90 LYS CB C 32.64 0.30 1 876 90 90 LYS CD C 28.27 0.30 1 877 90 90 LYS CE C 38.89 0.30 1 878 90 90 LYS CG C 24.21 0.30 1 879 90 90 LYS N N 125.77 0.15 1 880 91 91 LYS H H 8.27 0.01 1 881 91 91 LYS HA H 4.39 0.01 1 882 91 91 LYS HB2 H 1.67 0.01 2 883 91 91 LYS HD2 H 1.60 0.01 2 884 91 91 LYS HE2 H 2.92 0.01 2 885 91 91 LYS HG2 H 1.36 0.01 2 886 91 91 LYS C C 175.21 0.30 1 887 91 91 LYS CA C 54.97 0.30 1 888 91 91 LYS CB C 32.55 0.30 1 889 91 91 LYS CD C 28.60 0.30 1 890 91 91 LYS CE C 42.00 0.30 1 891 91 91 LYS CG C 24.13 0.30 1 892 91 91 LYS N N 123.09 0.15 1 893 92 92 ALA H H 8.29 0.01 1 894 92 92 ALA HA H 4.20 0.01 1 895 92 92 ALA HB H 1.27 0.01 1 896 92 92 ALA CA C 52.22 0.30 1 897 92 92 ALA CB C 18.99 0.30 1 898 92 92 ALA N N 127.15 0.15 1 899 93 93 PRO HA H 4.30 0.01 1 900 93 93 PRO HB2 H 2.20 0.01 2 901 93 93 PRO HB3 H 1.78 0.01 2 902 93 93 PRO HD2 H 3.55 0.01 2 903 93 93 PRO HG2 H 1.93 0.01 2 904 93 93 PRO C C 176.01 0.30 1 905 93 93 PRO CA C 62.34 0.30 1 906 93 93 PRO CB C 31.66 0.30 1 907 93 93 PRO CD C 49.83 0.30 1 908 93 93 PRO CG C 26.90 0.30 1 909 94 94 ALA H H 8.27 0.01 1 910 94 94 ALA HA H 4.52 0.01 1 911 94 94 ALA HB H 1.32 0.01 1 912 94 94 ALA C C 173.74 0.30 1 913 94 94 ALA CA C 52.23 0.30 1 914 94 94 ALA CB C 18.83 0.30 1 915 94 94 ALA N N 124.50 0.15 1 916 95 95 LYS H H 7.95 0.01 1 917 95 95 LYS HA H 3.89 0.01 1 918 95 95 LYS HB2 H 1.92 0.01 2 919 95 95 LYS HD2 H 1.77 0.01 2 920 95 95 LYS HE2 H 2.99 0.01 2 921 95 95 LYS HE3 H 2.87 0.01 2 922 95 95 LYS HG2 H 1.33 0.01 2 923 95 95 LYS C C 176.09 0.30 1 924 95 95 LYS CA C 55.77 0.30 1 925 95 95 LYS CB C 32.64 0.30 1 926 95 95 LYS CD C 28.71 0.30 1 927 95 95 LYS CE C 41.76 0.30 1 928 95 95 LYS CG C 24.42 0.30 1 929 95 95 LYS N N 120.84 0.15 1 930 96 96 ARG H H 8.10 0.01 1 931 96 96 ARG HA H 3.99 0.01 1 932 96 96 ARG HB2 H 1.92 0.01 2 933 96 96 ARG HD2 H 2.87 0.01 2 934 96 96 ARG HG2 H 1.57 0.01 2 935 96 96 ARG C C 176.00 0.30 1 936 96 96 ARG CA C 55.78 0.30 1 937 96 96 ARG CB C 32.66 0.30 1 938 96 96 ARG CD C 41.69 0.30 1 939 96 96 ARG CG C 24.37 0.30 1 940 96 96 ARG N N 120.28 0.15 1 941 97 97 LYS H H 8.26 0.01 1 942 97 97 LYS HA H 4.39 0.01 1 943 97 97 LYS HB2 H 1.72 0.01 2 944 97 97 LYS HD2 H 1.79 0.01 2 945 97 97 LYS HE2 H 2.51 0.01 2 946 97 97 LYS HG2 H 1.20 0.01 2 947 97 97 LYS C C 174.51 0.30 1 948 97 97 LYS CA C 54.01 0.30 1 949 97 97 LYS CB C 31.78 0.30 1 950 97 97 LYS CD C 28.90 0.30 1 951 97 97 LYS CE C 40.56 0.30 1 952 97 97 LYS CG C 24.60 0.30 1 953 97 97 LYS N N 124.78 0.15 1 954 98 98 ALA H H 7.99 0.01 1 955 98 98 ALA HA H 4.38 0.01 1 956 98 98 ALA HB H 1.23 0.01 1 957 98 98 ALA C C 177.18 0.30 1 958 98 98 ALA CA C 53.69 0.30 1 959 98 98 ALA CB C 19.56 0.30 1 960 98 98 ALA N N 125.06 0.15 1 961 99 99 LYS H H 8.17 0.01 1 962 99 99 LYS HA H 4.15 0.01 1 963 99 99 LYS HB2 H 1.65 0.01 2 964 99 99 LYS HD2 H 1.77 0.01 2 965 99 99 LYS HE2 H 3.11 0.01 2 966 99 99 LYS HG2 H 1.34 0.01 2 967 99 99 LYS C C 174.60 0.30 1 968 99 99 LYS CA C 55.77 0.30 1 969 99 99 LYS CB C 32.64 0.30 1 970 99 99 LYS CD C 28.58 0.30 1 971 99 99 LYS CE C 41.71 0.30 1 972 99 99 LYS CG C 24.52 0.30 1 973 99 99 LYS N N 120.90 0.15 1 974 100 100 ALA H H 7.88 0.01 1 975 100 100 ALA HA H 4.14 0.01 1 976 100 100 ALA HB H 1.44 0.01 1 977 100 100 ALA CA C 53.39 0.30 1 978 100 100 ALA CB C 19.87 0.30 1 979 100 100 ALA N N 131.24 0.15 1 stop_ save_