data_18018 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the putative ATPase regulatory protein YP_916642.1 from Paracoccus denitrificans ; _BMRB_accession_number 18018 _BMRB_flat_file_name bmr18018.str _Entry_type original _Submission_date 2011-10-24 _Accession_date 2011-10-24 _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 Serrano Pedro . . 2 Geralt Michael . . 3 Wuthrich Kurt . . 4 Morales-Rios Edga . . 5 Zarco-Zavala Mariel . . 6 Garcia-Trejo Jose J. . 7 Dutta Samit . . 8 JCSG JCSG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 487 "13C chemical shifts" 360 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-11-29 original author . stop_ _Original_release_date 2011-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the putative ATPase regulatory protein YP_916642.1 from Paracoccus denitrificans' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Geralt Michael . . 3 Wuthrich Kurt . . 4 Dutta Samit . . 5 Morales-Rios Edga . . 6 Garcia-Trejo Jose J. . 7 Zarco-Zavala Mariel . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YP_916642.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_916642.1 $YP_916642.1 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_YP_916642.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11687.060 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MTTFDDRERAHEAKFAHDAE LNFKAEARRNRLLGEWAAGL LGKTGDDARAYALTVVTSDF DEPGDEDVFRKLAADLEGKA DEETIRAKMVELRATAREQI ISEI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 THR 4 PHE 5 ASP 6 ASP 7 ARG 8 GLU 9 ARG 10 ALA 11 HIS 12 GLU 13 ALA 14 LYS 15 PHE 16 ALA 17 HIS 18 ASP 19 ALA 20 GLU 21 LEU 22 ASN 23 PHE 24 LYS 25 ALA 26 GLU 27 ALA 28 ARG 29 ARG 30 ASN 31 ARG 32 LEU 33 LEU 34 GLY 35 GLU 36 TRP 37 ALA 38 ALA 39 GLY 40 LEU 41 LEU 42 GLY 43 LYS 44 THR 45 GLY 46 ASP 47 ASP 48 ALA 49 ARG 50 ALA 51 TYR 52 ALA 53 LEU 54 THR 55 VAL 56 VAL 57 THR 58 SER 59 ASP 60 PHE 61 ASP 62 GLU 63 PRO 64 GLY 65 ASP 66 GLU 67 ASP 68 VAL 69 PHE 70 ARG 71 LYS 72 LEU 73 ALA 74 ALA 75 ASP 76 LEU 77 GLU 78 GLY 79 LYS 80 ALA 81 ASP 82 GLU 83 GLU 84 THR 85 ILE 86 ARG 87 ALA 88 LYS 89 MET 90 VAL 91 GLU 92 LEU 93 ARG 94 ALA 95 THR 96 ALA 97 ARG 98 GLU 99 GLN 100 ILE 101 ILE 102 SER 103 GLU 104 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 BMRB 19510 Z-subunit 100.00 104 100.00 100.00 1.64e-65 PDB 2LL0 "Nmr Structure Of The Putative Atpase Regulatory Protein Yp_916642.1 From Paracoccus Denitrificans" 100.00 104 100.00 100.00 1.64e-65 PDB 2MDZ "Nmr Structure Of The Paracoccus Denitrificans Z-subunit Determined In The Presence Of Adp" 100.00 104 100.00 100.00 1.64e-65 PDB 5DN6 "Atp Synthase From Paracoccus Denitrificans" 100.00 104 100.00 100.00 1.64e-65 GB ABL70946 "protein of unknown function DUF1476 [Paracoccus denitrificans PD1222]" 100.00 104 100.00 100.00 1.64e-65 REF WP_011749137 "aldolase [Paracoccus denitrificans]" 100.00 104 100.00 100.00 1.64e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YP_916642.1 'Paracoccus denitrificans' 266 Bacteria . Paracoccus denitrificans 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 $YP_916642.1 'recombinant technology' . Escherichia coli . pT77 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 $YP_916642.1 1.5 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Unio Herrmann Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_5D_APSY_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY CBCACONH' _Sample_label $sample_1 save_ save_4D_APSY_HACANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY HACANH' _Sample_label $sample_1 save_ save_5D_APSY_HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY HACACONH' _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' 0.083 . M pH 6.0 . 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 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '5D APSY CBCACONH' '4D APSY HACANH' '5D APSY HACACONH' 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 YP_916642.1 _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 4 4 PHE H H 8.328 0.007 1 2 4 4 PHE HA H 4.683 0.007 1 3 4 4 PHE HB2 H 3.270 0.007 2 4 4 4 PHE HB3 H 3.148 0.007 2 5 4 4 PHE CA C 57.607 0.17 1 6 4 4 PHE CB C 38.895 0.17 1 7 4 4 PHE CD1 C 129.144 0.17 3 8 4 4 PHE N N 122.548 0.12 1 9 7 7 ARG H H 8.321 0.007 1 10 7 7 ARG HA H 4.256 0.007 1 11 7 7 ARG HB2 H 1.967 0.007 2 12 7 7 ARG HB3 H 1.967 0.007 2 13 7 7 ARG HG2 H 1.796 0.007 2 14 7 7 ARG HD2 H 2.792 0.007 2 15 7 7 ARG HD3 H 2.792 0.007 2 16 7 7 ARG C C 176.683 0.17 1 17 7 7 ARG CA C 57.087 0.17 1 18 7 7 ARG CB C 29.362 0.17 1 19 7 7 ARG CG C 26.831 0.17 1 20 7 7 ARG CD C 43.080 0.17 1 21 7 7 ARG N N 121.962 0.12 1 22 8 8 GLU H H 8.388 0.007 1 23 8 8 GLU HA H 4.251 0.007 1 24 8 8 GLU HB2 H 2.143 0.007 2 25 8 8 GLU HB3 H 2.377 0.007 2 26 8 8 GLU HG2 H 2.352 0.007 2 27 8 8 GLU HG3 H 2.352 0.007 2 28 8 8 GLU C C 176.964 0.17 1 29 8 8 GLU CA C 56.933 0.17 1 30 8 8 GLU CB C 28.855 0.17 1 31 8 8 GLU CG C 35.681 0.17 1 32 8 8 GLU N N 121.095 0.12 1 33 9 9 ARG H H 8.268 0.007 1 34 9 9 ARG HA H 4.340 0.007 1 35 9 9 ARG HB2 H 1.961 0.007 2 36 9 9 ARG HG2 H 1.768 0.007 2 37 9 9 ARG HG3 H 1.817 0.007 2 38 9 9 ARG HD2 H 3.318 0.007 2 39 9 9 ARG HD3 H 3.318 0.007 2 40 9 9 ARG C C 176.563 0.17 1 41 9 9 ARG CA C 56.413 0.17 1 42 9 9 ARG CB C 29.669 0.17 1 43 9 9 ARG CG C 26.709 0.17 1 44 9 9 ARG CD C 42.662 0.17 1 45 9 9 ARG N N 121.310 0.12 1 46 10 10 ALA H H 8.222 0.007 1 47 10 10 ALA HA H 4.318 0.007 1 48 10 10 ALA HB H 1.508 0.007 1 49 10 10 ALA C C 178.129 0.17 1 50 10 10 ALA CA C 52.947 0.17 1 51 10 10 ALA CB C 17.756 0.17 1 52 10 10 ALA N N 124.224 0.12 1 53 11 11 HIS H H 8.486 0.007 1 54 11 11 HIS HA H 4.699 0.007 1 55 11 11 HIS HB2 H 3.414 0.007 2 56 11 11 HIS HD2 H 7.224 0.007 1 57 11 11 HIS C C 175.013 0.17 1 58 11 11 HIS CA C 56.255 0.17 1 59 11 11 HIS CB C 28.767 0.17 1 60 11 11 HIS CD2 C 116.812 0.17 1 61 11 11 HIS N N 118.081 0.12 1 62 12 12 GLU H H 8.370 0.007 1 63 12 12 GLU HA H 4.278 0.007 1 64 12 12 GLU HB2 H 2.210 0.007 2 65 12 12 GLU HB3 H 2.210 0.007 2 66 12 12 GLU HG2 H 2.420 0.007 2 67 12 12 GLU HG3 H 2.420 0.007 2 68 12 12 GLU C C 176.808 0.17 1 69 12 12 GLU CA C 57.621 0.17 1 70 12 12 GLU CB C 28.853 0.17 1 71 12 12 GLU CG C 35.763 0.17 1 72 12 12 GLU N N 121.492 0.12 1 73 13 13 ALA H H 8.426 0.007 1 74 13 13 ALA HA H 4.304 0.007 1 75 13 13 ALA HB H 1.579 0.007 1 76 13 13 ALA C C 178.197 0.17 1 77 13 13 ALA CA C 54.051 0.17 1 78 13 13 ALA CB C 17.788 0.17 1 79 13 13 ALA N N 123.583 0.12 1 80 14 14 LYS H H 8.073 0.007 1 81 14 14 LYS HA H 4.218 0.007 1 82 14 14 LYS HB2 H 1.753 0.007 2 83 14 14 LYS HB3 H 1.853 0.007 2 84 14 14 LYS HG2 H 1.324 0.007 2 85 14 14 LYS HG3 H 1.445 0.007 2 86 14 14 LYS C C 176.757 0.17 1 87 14 14 LYS CA C 57.110 0.17 1 88 14 14 LYS CB C 31.743 0.17 1 89 14 14 LYS CG C 24.028 0.17 1 90 14 14 LYS N N 119.772 0.12 1 91 15 15 PHE H H 7.926 0.007 1 92 15 15 PHE HA H 4.444 0.007 1 93 15 15 PHE HB2 H 2.995 0.007 2 94 15 15 PHE HB3 H 3.392 0.007 2 95 15 15 PHE HD1 H 7.401 0.007 3 96 15 15 PHE HD2 H 7.365 0.007 3 97 15 15 PHE C C 175.635 0.17 1 98 15 15 PHE CA C 59.001 0.17 1 99 15 15 PHE CB C 38.491 0.17 1 100 15 15 PHE CD1 C 129.158 0.17 3 101 15 15 PHE CD2 C 129.026 0.17 3 102 15 15 PHE N N 118.073 0.12 1 103 16 16 ALA H H 8.137 0.007 1 104 16 16 ALA HA H 4.306 0.007 1 105 16 16 ALA HB H 1.480 0.007 1 106 16 16 ALA C C 177.641 0.17 1 107 16 16 ALA CA C 53.052 0.17 1 108 16 16 ALA CB C 18.021 0.17 1 109 16 16 ALA N N 122.453 0.12 1 110 17 17 HIS H H 8.051 0.007 1 111 17 17 HIS HA H 4.825 0.007 1 112 17 17 HIS HB2 H 3.266 0.007 2 113 17 17 HIS HB3 H 3.510 0.007 2 114 17 17 HIS HD2 H 7.388 0.007 1 115 17 17 HIS CA C 55.095 0.17 1 116 17 17 HIS CB C 28.958 0.17 1 117 17 17 HIS CD2 C 117.722 0.17 1 118 17 17 HIS N N 115.587 0.12 1 119 18 18 ASP H H 7.913 0.007 1 120 18 18 ASP HA H 4.790 0.007 1 121 18 18 ASP HB2 H 2.665 0.007 2 122 18 18 ASP HB3 H 2.967 0.007 2 123 18 18 ASP CA C 53.582 0.17 1 124 18 18 ASP CB C 40.787 0.17 1 125 18 18 ASP N N 121.432 0.12 1 126 19 19 ALA H H 8.599 0.007 1 127 19 19 ALA HA H 4.296 0.007 1 128 19 19 ALA HB H 1.592 0.007 1 129 19 19 ALA CA C 54.047 0.17 1 130 19 19 ALA CB C 17.859 0.17 1 131 19 19 ALA N N 126.983 0.12 1 132 20 20 GLU H H 8.377 0.007 1 133 20 20 GLU HA H 4.329 0.007 1 134 20 20 GLU HB2 H 2.288 0.007 2 135 20 20 GLU HB3 H 2.288 0.007 2 136 20 20 GLU HG2 H 2.467 0.007 2 137 20 20 GLU CA C 58.378 0.17 1 138 20 20 GLU CB C 28.877 0.17 1 139 20 20 GLU CG C 35.465 0.17 1 140 20 20 GLU N N 119.997 0.12 1 141 21 21 LEU H H 8.117 0.007 1 142 21 21 LEU HA H 4.163 0.007 1 143 21 21 LEU HB2 H 1.684 0.007 2 144 21 21 LEU HB3 H 1.731 0.007 2 145 21 21 LEU HD1 H 0.737 0.007 2 146 21 21 LEU HD2 H 0.912 0.007 2 147 21 21 LEU CA C 57.125 0.17 1 148 21 21 LEU CB C 41.030 0.17 1 149 21 21 LEU CD1 C 23.646 0.17 2 150 21 21 LEU CD2 C 24.384 0.17 2 151 21 21 LEU N N 122.484 0.12 1 152 22 22 ASN H H 8.507 0.007 1 153 22 22 ASN HA H 4.692 0.007 1 154 22 22 ASN HB2 H 3.151 0.007 2 155 22 22 ASN HB3 H 2.937 0.007 2 156 22 22 ASN HD21 H 7.110 0.007 2 157 22 22 ASN HD22 H 7.685 0.007 2 158 22 22 ASN CA C 56.338 0.17 1 159 22 22 ASN CB C 40.138 0.17 1 160 22 22 ASN N N 117.879 0.12 1 161 22 22 ASN ND2 N 114.862 0.12 1 162 23 23 PHE H H 8.465 0.007 1 163 23 23 PHE HA H 4.463 0.007 1 164 23 23 PHE HB2 H 3.431 0.007 2 165 23 23 PHE HB3 H 3.431 0.007 2 166 23 23 PHE HD1 H 7.487 0.007 3 167 23 23 PHE CA C 60.239 0.17 1 168 23 23 PHE CB C 38.032 0.17 1 169 23 23 PHE CD1 C 125.592 0.17 3 170 23 23 PHE CD2 C 129.097 0.17 3 171 23 23 PHE N N 121.096 0.12 1 172 24 24 LYS H H 8.427 0.007 1 173 24 24 LYS HA H 4.171 0.007 1 174 24 24 LYS HB2 H 2.009 0.007 2 175 24 24 LYS HB3 H 2.251 0.007 2 176 24 24 LYS HG2 H 2.009 0.007 2 177 24 24 LYS HG3 H 1.665 0.007 2 178 24 24 LYS HD2 H 1.879 0.007 2 179 24 24 LYS HD3 H 1.831 0.007 2 180 24 24 LYS HE2 H 3.139 0.007 2 181 24 24 LYS HE3 H 3.139 0.007 2 182 24 24 LYS C C 179.309 0.17 1 183 24 24 LYS CA C 59.041 0.17 1 184 24 24 LYS CB C 32.387 0.17 1 185 24 24 LYS CG C 25.717 0.17 1 186 24 24 LYS CD C 29.046 0.17 1 187 24 24 LYS CE C 41.527 0.17 1 188 24 24 LYS N N 120.580 0.12 1 189 25 25 ALA H H 8.768 0.007 1 190 25 25 ALA HA H 4.121 0.007 1 191 25 25 ALA HB H 1.586 0.007 1 192 25 25 ALA C C 178.243 0.17 1 193 25 25 ALA CA C 54.465 0.17 1 194 25 25 ALA CB C 17.699 0.17 1 195 25 25 ALA N N 123.682 0.12 1 196 26 26 GLU H H 8.532 0.007 1 197 26 26 GLU HA H 4.021 0.007 1 198 26 26 GLU HB2 H 2.370 0.007 2 199 26 26 GLU HB3 H 2.136 0.007 2 200 26 26 GLU C C 177.265 0.17 1 201 26 26 GLU CA C 58.461 0.17 1 202 26 26 GLU CB C 28.762 0.17 1 203 26 26 GLU CG C 35.454 0.17 1 204 26 26 GLU N N 122.051 0.12 1 205 27 27 ALA H H 8.048 0.007 1 206 27 27 ALA HA H 4.325 0.007 1 207 27 27 ALA HB H 1.515 0.007 1 208 27 27 ALA C C 180.552 0.17 1 209 27 27 ALA CA C 54.169 0.17 1 210 27 27 ALA CB C 17.109 0.17 1 211 27 27 ALA N N 122.124 0.12 1 212 28 28 ARG H H 8.046 0.007 1 213 28 28 ARG HA H 4.412 0.007 1 214 28 28 ARG HB2 H 2.173 0.007 2 215 28 28 ARG HB3 H 2.173 0.007 2 216 28 28 ARG HG2 H 1.478 0.007 2 217 28 28 ARG HG3 H 1.478 0.007 2 218 28 28 ARG HD2 H 3.315 0.007 2 219 28 28 ARG HD3 H 3.315 0.007 2 220 28 28 ARG C C 176.309 0.17 1 221 28 28 ARG CA C 55.969 0.17 1 222 28 28 ARG CB C 26.915 0.17 1 223 28 28 ARG CG C 25.312 0.17 1 224 28 28 ARG N N 120.501 0.12 1 225 29 29 ARG H H 8.908 0.007 1 226 29 29 ARG HA H 3.698 0.007 1 227 29 29 ARG HB2 H 1.961 0.007 2 228 29 29 ARG HB3 H 1.961 0.007 2 229 29 29 ARG HG2 H 2.433 0.007 2 230 29 29 ARG HG3 H 2.433 0.007 2 231 29 29 ARG CA C 59.416 0.17 1 232 29 29 ARG CB C 28.148 0.17 1 233 29 29 ARG CG C 28.183 0.17 1 234 29 29 ARG CD C 41.660 0.17 1 235 29 29 ARG N N 122.842 0.12 1 236 30 30 ASN H H 8.402 0.007 1 237 30 30 ASN HA H 4.634 0.007 1 238 30 30 ASN HB2 H 3.109 0.007 2 239 30 30 ASN HB3 H 3.109 0.007 2 240 30 30 ASN HD21 H 7.630 0.007 2 241 30 30 ASN HD22 H 7.901 0.007 2 242 30 30 ASN C C 175.888 0.17 1 243 30 30 ASN CA C 55.407 0.17 1 244 30 30 ASN CB C 35.935 0.17 1 245 30 30 ASN N N 120.150 0.12 1 246 30 30 ASN ND2 N 112.296 0.12 1 247 31 31 ARG H H 7.996 0.007 1 248 31 31 ARG HA H 4.282 0.007 1 249 31 31 ARG HB2 H 2.126 0.007 2 250 31 31 ARG HB3 H 2.126 0.007 2 251 31 31 ARG C C 177.804 0.17 1 252 31 31 ARG CA C 58.950 0.17 1 253 31 31 ARG CB C 29.121 0.17 1 254 31 31 ARG N N 123.400 0.12 1 255 32 32 LEU H H 8.742 0.007 1 256 32 32 LEU HA H 4.291 0.007 1 257 32 32 LEU HB2 H 1.746 0.007 2 258 32 32 LEU HB3 H 2.213 0.007 2 259 32 32 LEU HD1 H 1.081 0.007 2 260 32 32 LEU HD2 H 0.980 0.007 2 261 32 32 LEU C C 180.602 0.17 1 262 32 32 LEU CA C 57.246 0.17 1 263 32 32 LEU CB C 41.170 0.17 1 264 32 32 LEU CD1 C 21.153 0.17 2 265 32 32 LEU CD2 C 24.652 0.17 2 266 32 32 LEU N N 119.872 0.12 1 267 33 33 LEU H H 9.249 0.007 1 268 33 33 LEU HA H 4.301 0.007 1 269 33 33 LEU HB2 H 1.878 0.007 2 270 33 33 LEU HB3 H 2.273 0.007 2 271 33 33 LEU HD1 H 0.908 0.007 2 272 33 33 LEU HD2 H 1.074 0.007 2 273 33 33 LEU C C 177.992 0.17 1 274 33 33 LEU CA C 57.015 0.17 1 275 33 33 LEU CB C 42.239 0.17 1 276 33 33 LEU CD1 C 24.719 0.17 2 277 33 33 LEU CD2 C 26.146 0.17 2 278 33 33 LEU N N 124.468 0.12 1 279 34 34 GLY H H 8.873 0.007 1 280 34 34 GLY HA2 H 4.170 0.007 2 281 34 34 GLY HA3 H 4.170 0.007 2 282 34 34 GLY C C 174.530 0.17 1 283 34 34 GLY CA C 47.447 0.17 1 284 34 34 GLY N N 109.045 0.12 1 285 35 35 GLU H H 8.920 0.007 1 286 35 35 GLU HA H 4.177 0.007 1 287 35 35 GLU HB2 H 2.368 0.007 2 288 35 35 GLU HB3 H 2.368 0.007 2 289 35 35 GLU HG2 H 2.758 0.007 2 290 35 35 GLU HG3 H 2.388 0.007 2 291 35 35 GLU C C 178.866 0.17 1 292 35 35 GLU CA C 59.031 0.17 1 293 35 35 GLU CB C 28.963 0.17 1 294 35 35 GLU CG C 36.391 0.17 1 295 35 35 GLU N N 123.414 0.12 1 296 36 36 TRP H H 8.510 0.007 1 297 36 36 TRP HA H 4.583 0.007 1 298 36 36 TRP HB2 H 3.847 0.007 2 299 36 36 TRP HB3 H 3.594 0.007 2 300 36 36 TRP HD1 H 7.548 0.007 1 301 36 36 TRP HE1 H 10.546 0.007 1 302 36 36 TRP HE3 H 7.938 0.007 1 303 36 36 TRP HZ2 H 7.410 0.007 1 304 36 36 TRP HZ3 H 6.846 0.007 1 305 36 36 TRP HH2 H 6.762 0.007 1 306 36 36 TRP C C 177.618 0.17 1 307 36 36 TRP CA C 59.618 0.17 1 308 36 36 TRP CB C 26.594 0.17 1 309 36 36 TRP CD1 C 124.570 0.17 1 310 36 36 TRP CE3 C 117.737 0.17 1 311 36 36 TRP CZ2 C 112.177 0.17 1 312 36 36 TRP CZ3 C 117.769 0.17 1 313 36 36 TRP CH2 C 120.133 0.17 1 314 36 36 TRP N N 124.774 0.12 1 315 36 36 TRP NE1 N 132.002 0.12 1 316 37 37 ALA H H 9.122 0.007 1 317 37 37 ALA HA H 3.377 0.007 1 318 37 37 ALA HB H 1.723 0.007 1 319 37 37 ALA C C 177.427 0.17 1 320 37 37 ALA CA C 53.849 0.17 1 321 37 37 ALA CB C 19.046 0.17 1 322 37 37 ALA N N 123.777 0.12 1 323 38 38 ALA H H 8.772 0.007 1 324 38 38 ALA HA H 3.494 0.007 1 325 38 38 ALA HB H 1.719 0.007 1 326 38 38 ALA C C 178.670 0.17 1 327 38 38 ALA CA C 54.443 0.17 1 328 38 38 ALA CB C 17.689 0.17 1 329 38 38 ALA N N 119.259 0.12 1 330 39 39 GLY H H 7.733 0.007 1 331 39 39 GLY HA2 H 4.081 0.007 2 332 39 39 GLY HA3 H 4.026 0.007 2 333 39 39 GLY C C 177.232 0.17 1 334 39 39 GLY CA C 46.422 0.17 1 335 39 39 GLY N N 104.027 0.12 1 336 40 40 LEU H H 7.492 0.007 1 337 40 40 LEU HA H 4.085 0.007 1 338 40 40 LEU HB2 H 1.607 0.007 2 339 40 40 LEU HB3 H 1.085 0.007 2 340 40 40 LEU HG H 1.277 0.007 1 341 40 40 LEU HD1 H 0.761 0.007 2 342 40 40 LEU HD2 H 0.266 0.007 2 343 40 40 LEU C C 178.203 0.17 1 344 40 40 LEU CA C 56.718 0.17 1 345 40 40 LEU CB C 41.339 0.17 1 346 40 40 LEU CG C 26.799 0.17 1 347 40 40 LEU CD1 C 22.707 0.17 2 348 40 40 LEU CD2 C 24.719 0.17 2 349 40 40 LEU N N 125.448 0.12 1 350 41 41 LEU H H 7.676 0.007 1 351 41 41 LEU HA H 4.107 0.007 1 352 41 41 LEU HB2 H 1.480 0.007 2 353 41 41 LEU HB3 H 1.593 0.007 2 354 41 41 LEU HG H 1.480 0.007 1 355 41 41 LEU HD1 H 0.813 0.007 2 356 41 41 LEU HD2 H 0.218 0.007 2 357 41 41 LEU C C 176.119 0.17 1 358 41 41 LEU CA C 53.882 0.17 1 359 41 41 LEU CB C 41.653 0.17 1 360 41 41 LEU CG C 25.122 0.17 1 361 41 41 LEU CD1 C 21.432 0.17 2 362 41 41 LEU CD2 C 23.646 0.17 2 363 41 41 LEU N N 117.234 0.12 1 364 42 42 GLY H H 7.869 0.007 1 365 42 42 GLY HA2 H 3.892 0.007 2 366 42 42 GLY HA3 H 4.142 0.007 2 367 42 42 GLY C C 173.775 0.17 1 368 42 42 GLY CA C 45.248 0.17 1 369 42 42 GLY N N 109.595 0.12 1 370 43 43 LYS H H 8.079 0.007 1 371 43 43 LYS HA H 4.712 0.007 1 372 43 43 LYS HB2 H 1.594 0.007 2 373 43 43 LYS HB3 H 1.381 0.007 2 374 43 43 LYS HG2 H 1.205 0.007 2 375 43 43 LYS HG3 H 1.558 0.007 2 376 43 43 LYS HE2 H 2.669 0.007 2 377 43 43 LYS C C 175.246 0.17 1 378 43 43 LYS CA C 54.770 0.17 1 379 43 43 LYS CB C 33.771 0.17 1 380 43 43 LYS CG C 24.719 0.17 1 381 43 43 LYS CE C 41.305 0.17 1 382 43 43 LYS N N 119.965 0.12 1 383 44 44 THR H H 8.934 0.007 1 384 44 44 THR HA H 4.749 0.007 1 385 44 44 THR HB H 4.378 0.007 1 386 44 44 THR HG2 H 1.241 0.007 1 387 44 44 THR C C 174.392 0.17 1 388 44 44 THR CA C 58.992 0.17 1 389 44 44 THR CB C 71.762 0.17 1 390 44 44 THR CG2 C 20.627 0.17 1 391 44 44 THR N N 114.199 0.12 1 392 45 45 GLY H H 8.862 0.007 1 393 45 45 GLY HA2 H 3.986 0.007 2 394 45 45 GLY HA3 H 4.149 0.007 2 395 45 45 GLY C C 175.330 0.17 1 396 45 45 GLY CA C 46.145 0.17 1 397 45 45 GLY N N 109.657 0.12 1 398 46 46 ASP H H 9.283 0.007 1 399 46 46 ASP HA H 4.533 0.007 1 400 46 46 ASP HB2 H 2.812 0.007 2 401 46 46 ASP HB3 H 2.895 0.007 2 402 46 46 ASP C C 177.343 0.17 1 403 46 46 ASP CA C 56.485 0.17 1 404 46 46 ASP CB C 39.878 0.17 1 405 46 46 ASP N N 128.403 0.12 1 406 47 47 ASP H H 8.488 0.007 1 407 47 47 ASP HA H 4.636 0.007 1 408 47 47 ASP HB2 H 2.934 0.007 2 409 47 47 ASP HB3 H 3.152 0.007 2 410 47 47 ASP CA C 56.140 0.17 1 411 47 47 ASP CB C 39.976 0.17 1 412 47 47 ASP N N 121.367 0.12 1 413 48 48 ALA H H 7.235 0.007 1 414 48 48 ALA HA H 3.917 0.007 1 415 48 48 ALA HB H 1.329 0.007 1 416 48 48 ALA CA C 54.047 0.17 1 417 48 48 ALA CB C 16.642 0.17 1 418 48 48 ALA N N 123.210 0.12 1 419 49 49 ARG H H 7.777 0.007 1 420 49 49 ARG HA H 4.108 0.007 1 421 49 49 ARG HB2 H 2.051 0.007 2 422 49 49 ARG HB3 H 2.051 0.007 2 423 49 49 ARG HG2 H 1.733 0.007 2 424 49 49 ARG HG3 H 1.858 0.007 2 425 49 49 ARG HD3 H 3.377 0.007 2 426 49 49 ARG CA C 58.700 0.17 1 427 49 49 ARG CB C 29.565 0.17 1 428 49 49 ARG CG C 26.866 0.17 1 429 49 49 ARG CD C 42.632 0.17 1 430 49 49 ARG N N 120.088 0.12 1 431 50 50 ALA H H 8.350 0.007 1 432 50 50 ALA HA H 4.191 0.007 1 433 50 50 ALA HB H 1.649 0.007 1 434 50 50 ALA CA C 54.083 0.17 1 435 50 50 ALA CB C 17.279 0.17 1 436 50 50 ALA N N 120.988 0.12 1 437 51 51 TYR H H 8.054 0.007 1 438 51 51 TYR HA H 4.201 0.007 1 439 51 51 TYR HB2 H 3.245 0.007 2 440 51 51 TYR HB3 H 2.985 0.007 2 441 51 51 TYR HD1 H 7.035 0.007 3 442 51 51 TYR HD2 H 7.035 0.007 3 443 51 51 TYR HE1 H 6.729 0.007 3 444 51 51 TYR HE2 H 6.729 0.007 3 445 51 51 TYR C C 178.335 0.17 1 446 51 51 TYR CA C 61.087 0.17 1 447 51 51 TYR CB C 37.840 0.17 1 448 51 51 TYR CD1 C 129.412 0.17 3 449 51 51 TYR CD2 C 129.444 0.17 3 450 51 51 TYR CE1 C 115.525 0.17 3 451 51 51 TYR CE2 C 115.525 0.17 3 452 51 51 TYR N N 119.264 0.12 1 453 52 52 ALA H H 8.611 0.007 1 454 52 52 ALA HA H 3.867 0.007 1 455 52 52 ALA HB H 1.706 0.007 1 456 52 52 ALA C C 178.352 0.17 1 457 52 52 ALA CA C 55.070 0.17 1 458 52 52 ALA CB C 16.835 0.17 1 459 52 52 ALA N N 124.002 0.12 1 460 53 53 LEU H H 7.591 0.007 1 461 53 53 LEU HA H 4.284 0.007 1 462 53 53 LEU HB2 H 1.767 0.007 2 463 53 53 LEU HB3 H 1.942 0.007 2 464 53 53 LEU HG H 1.982 0.007 1 465 53 53 LEU HD1 H 1.003 0.007 2 466 53 53 LEU C C 177.452 0.17 1 467 53 53 LEU CA C 55.862 0.17 1 468 53 53 LEU CB C 41.275 0.17 1 469 53 53 LEU CG C 26.195 0.17 1 470 53 53 LEU CD1 C 22.233 0.17 2 471 53 53 LEU N N 116.323 0.12 1 472 54 54 THR H H 7.947 0.007 1 473 54 54 THR HA H 4.392 0.007 1 474 54 54 THR HB H 4.322 0.007 1 475 54 54 THR HG2 H 1.419 0.007 1 476 54 54 THR CA C 62.390 0.17 1 477 54 54 THR CG2 C 20.780 0.17 1 478 54 54 THR N N 110.782 0.12 1 479 55 55 VAL H H 7.171 0.007 1 480 55 55 VAL HA H 3.882 0.007 1 481 55 55 VAL HB H 2.284 0.007 1 482 55 55 VAL HG1 H 1.013 0.007 2 483 55 55 VAL HG2 H 0.846 0.007 2 484 55 55 VAL CA C 62.744 0.17 1 485 55 55 VAL CB C 29.871 0.17 1 486 55 55 VAL CG1 C 21.880 0.17 2 487 55 55 VAL CG2 C 21.598 0.17 2 488 55 55 VAL N N 123.763 0.12 1 489 56 56 VAL H H 7.409 0.007 1 490 56 56 VAL HA H 4.390 0.007 1 491 56 56 VAL HB H 2.296 0.007 1 492 56 56 VAL HG1 H 1.036 0.007 2 493 56 56 VAL HG2 H 1.046 0.007 2 494 56 56 VAL CA C 60.780 0.17 1 495 56 56 VAL CB C 33.490 0.17 1 496 56 56 VAL CG1 C 19.406 0.17 2 497 56 56 VAL CG2 C 20.895 0.17 2 498 56 56 VAL N N 118.917 0.12 1 499 57 57 THR H H 7.916 0.007 1 500 57 57 THR HA H 4.532 0.007 1 501 57 57 THR HB H 4.303 0.007 1 502 57 57 THR HG2 H 1.248 0.007 1 503 57 57 THR CA C 60.614 0.17 1 504 57 57 THR CB C 68.892 0.17 1 505 57 57 THR CG2 C 20.675 0.17 1 506 57 57 THR N N 115.599 0.12 1 507 58 58 SER H H 8.580 0.007 1 508 58 58 SER HA H 4.547 0.007 1 509 58 58 SER HB2 H 3.985 0.007 2 510 58 58 SER HB3 H 3.916 0.007 2 511 58 58 SER CA C 57.770 0.17 1 512 58 58 SER CB C 63.162 0.17 1 513 58 58 SER N N 120.007 0.12 1 514 59 59 ASP H H 8.399 0.007 1 515 59 59 ASP HA H 4.690 0.007 1 516 59 59 ASP HB2 H 2.675 0.007 2 517 59 59 ASP HB3 H 2.539 0.007 2 518 59 59 ASP CA C 53.456 0.17 1 519 59 59 ASP CB C 40.748 0.17 1 520 59 59 ASP N N 122.731 0.12 1 521 60 60 PHE HA H 4.168 0.007 1 522 60 60 PHE HB2 H 2.414 0.007 2 523 60 60 PHE HB3 H 2.705 0.007 2 524 60 60 PHE HD1 H 7.280 0.007 3 525 60 60 PHE HD2 H 7.280 0.007 3 526 60 60 PHE CA C 60.054 0.17 1 527 60 60 PHE CB C 35.813 0.17 1 528 60 60 PHE CD2 C 126.734 0.17 3 529 60 60 PHE CE2 C 128.387 0.17 3 530 63 63 PRO HA H 4.596 0.007 1 531 63 63 PRO HB2 H 2.426 0.007 2 532 63 63 PRO HG2 H 2.120 0.007 2 533 63 63 PRO HG3 H 2.200 0.007 2 534 63 63 PRO HD2 H 3.888 0.007 2 535 63 63 PRO HD3 H 3.888 0.007 2 536 63 63 PRO CA C 62.948 0.17 1 537 63 63 PRO CB C 31.527 0.17 1 538 63 63 PRO CG C 26.921 0.17 1 539 63 63 PRO CD C 49.883 0.17 1 540 64 64 GLY H H 8.725 0.007 1 541 64 64 GLY HA2 H 4.174 0.007 2 542 64 64 GLY HA3 H 4.272 0.007 2 543 64 64 GLY CA C 44.670 0.17 1 544 64 64 GLY N N 110.688 0.12 1 545 65 65 ASP H H 8.649 0.007 1 546 65 65 ASP HA H 4.663 0.007 1 547 65 65 ASP HB2 H 2.820 0.007 2 548 65 65 ASP HB3 H 2.891 0.007 2 549 65 65 ASP CA C 55.765 0.17 1 550 65 65 ASP CB C 40.462 0.17 1 551 65 65 ASP N N 122.028 0.12 1 552 67 67 ASP H H 8.181 0.007 1 553 67 67 ASP HA H 4.581 0.007 1 554 67 67 ASP HB2 H 3.007 0.007 2 555 67 67 ASP HB3 H 2.911 0.007 2 556 67 67 ASP CA C 56.553 0.17 1 557 67 67 ASP CB C 39.871 0.17 1 558 67 67 ASP N N 120.095 0.12 1 559 68 68 VAL H H 8.014 0.007 1 560 68 68 VAL HA H 3.817 0.007 1 561 68 68 VAL HB H 2.241 0.007 1 562 68 68 VAL HG1 H 1.077 0.007 2 563 68 68 VAL HG2 H 0.988 0.007 2 564 68 68 VAL CA C 65.715 0.17 1 565 68 68 VAL CB C 31.425 0.17 1 566 68 68 VAL CG1 C 22.065 0.17 2 567 68 68 VAL CG2 C 20.675 0.17 2 568 68 68 VAL N N 123.206 0.12 1 569 69 69 PHE H H 8.501 0.007 1 570 69 69 PHE HA H 4.122 0.007 1 571 69 69 PHE HB2 H 3.230 0.007 2 572 69 69 PHE HB3 H 3.324 0.007 2 573 69 69 PHE HD1 H 7.291 0.007 3 574 69 69 PHE HD2 H 7.291 0.007 3 575 69 69 PHE HE1 H 7.439 0.007 3 576 69 69 PHE HE2 H 7.439 0.007 3 577 69 69 PHE CA C 61.742 0.17 1 578 69 69 PHE CB C 38.241 0.17 1 579 69 69 PHE CD2 C 129.514 0.17 3 580 69 69 PHE CE2 C 128.380 0.17 3 581 69 69 PHE N N 120.318 0.12 1 582 70 70 ARG H H 8.598 0.007 1 583 70 70 ARG HA H 3.712 0.007 1 584 70 70 ARG HB2 H 2.168 0.007 2 585 70 70 ARG HB3 H 2.003 0.007 2 586 70 70 ARG HG2 H 1.894 0.007 2 587 70 70 ARG C C 178.813 0.17 1 588 70 70 ARG CA C 58.846 0.17 1 589 70 70 ARG CB C 29.782 0.17 1 590 70 70 ARG CG C 27.871 0.17 1 591 70 70 ARG CD C 42.748 0.17 1 592 70 70 ARG N N 117.820 0.12 1 593 71 71 LYS H H 7.658 0.007 1 594 71 71 LYS HA H 4.223 0.007 1 595 71 71 LYS HB3 H 2.151 0.007 2 596 71 71 LYS HG2 H 1.789 0.007 2 597 71 71 LYS C C 177.020 0.17 1 598 71 71 LYS CA C 58.490 0.17 1 599 71 71 LYS CB C 31.886 0.17 1 600 71 71 LYS CG C 26.730 0.17 1 601 71 71 LYS CD C 29.047 0.17 1 602 71 71 LYS N N 121.726 0.12 1 603 72 72 LEU H H 8.173 0.007 1 604 72 72 LEU HA H 4.025 0.007 1 605 72 72 LEU HB2 H 2.088 0.007 2 606 72 72 LEU HB3 H 1.393 0.007 2 607 72 72 LEU HG H 1.099 0.007 1 608 72 72 LEU HD2 H 1.100 0.007 2 609 72 72 LEU C C 177.378 0.17 1 610 72 72 LEU CA C 56.986 0.17 1 611 72 72 LEU CB C 41.846 0.17 1 612 72 72 LEU CG C 26.393 0.17 1 613 72 72 LEU CD2 C 22.875 0.17 2 614 72 72 LEU N N 119.355 0.12 1 615 73 73 ALA H H 9.151 0.007 1 616 73 73 ALA HA H 3.732 0.007 1 617 73 73 ALA HB H 0.956 0.007 1 618 73 73 ALA C C 179.644 0.17 1 619 73 73 ALA CA C 53.824 0.17 1 620 73 73 ALA CB C 16.536 0.17 1 621 73 73 ALA N N 121.169 0.12 1 622 74 74 ALA H H 7.379 0.007 1 623 74 74 ALA HA H 4.363 0.007 1 624 74 74 ALA HB H 1.649 0.007 1 625 74 74 ALA C C 179.752 0.17 1 626 74 74 ALA CA C 53.524 0.17 1 627 74 74 ALA CB C 17.644 0.17 1 628 74 74 ALA N N 119.383 0.12 1 629 75 75 ASP H H 8.474 0.007 1 630 75 75 ASP HA H 4.495 0.007 1 631 75 75 ASP HB2 H 2.846 0.007 2 632 75 75 ASP HB3 H 2.694 0.007 2 633 75 75 ASP C C 177.704 0.17 1 634 75 75 ASP CA C 55.987 0.17 1 635 75 75 ASP CB C 38.944 0.17 1 636 75 75 ASP N N 120.226 0.12 1 637 76 76 LEU H H 8.599 0.007 1 638 76 76 LEU HA H 4.392 0.007 1 639 76 76 LEU HB2 H 2.007 0.007 2 640 76 76 LEU HB3 H 1.684 0.007 2 641 76 76 LEU HG H 1.743 0.007 1 642 76 76 LEU HD1 H 0.640 0.007 2 643 76 76 LEU HD2 H 0.683 0.007 2 644 76 76 LEU C C 174.790 0.17 1 645 76 76 LEU CA C 52.624 0.17 1 646 76 76 LEU CB C 40.199 0.17 1 647 76 76 LEU CG C 26.084 0.17 1 648 76 76 LEU CD1 C 21.888 0.17 2 649 76 76 LEU CD2 C 25.961 0.17 2 650 76 76 LEU N N 115.468 0.12 1 651 77 77 GLU H H 7.115 0.007 1 652 77 77 GLU HA H 4.340 0.007 1 653 77 77 GLU HB2 H 2.365 0.007 2 654 77 77 GLU HB3 H 2.119 0.007 2 655 77 77 GLU HG2 H 2.406 0.007 2 656 77 77 GLU HG3 H 2.521 0.007 2 657 77 77 GLU C C 176.953 0.17 1 658 77 77 GLU CA C 58.311 0.17 1 659 77 77 GLU CB C 28.615 0.17 1 660 77 77 GLU CG C 35.157 0.17 1 661 77 77 GLU N N 124.833 0.12 1 662 78 78 GLY H H 9.371 0.007 1 663 78 78 GLY HA2 H 4.454 0.007 2 664 78 78 GLY HA3 H 3.855 0.007 2 665 78 78 GLY C C 173.075 0.17 1 666 78 78 GLY CA C 45.105 0.17 1 667 78 78 GLY N N 118.193 0.12 1 668 79 79 LYS H H 8.799 0.007 1 669 79 79 LYS HA H 4.631 0.007 1 670 79 79 LYS HB2 H 1.789 0.007 2 671 79 79 LYS HB3 H 1.677 0.007 2 672 79 79 LYS HG2 H 1.390 0.007 2 673 79 79 LYS HG3 H 1.390 0.007 2 674 79 79 LYS HD2 H 1.584 0.007 2 675 79 79 LYS HD3 H 1.682 0.007 2 676 79 79 LYS HE2 H 3.102 0.007 2 677 79 79 LYS HE3 H 3.102 0.007 2 678 79 79 LYS C C 175.050 0.17 1 679 79 79 LYS CA C 55.225 0.17 1 680 79 79 LYS CB C 34.062 0.17 1 681 79 79 LYS CG C 24.233 0.17 1 682 79 79 LYS CD C 27.874 0.17 1 683 79 79 LYS CE C 41.884 0.17 1 684 79 79 LYS N N 120.237 0.12 1 685 80 80 ALA H H 8.126 0.007 1 686 80 80 ALA HA H 4.864 0.007 1 687 80 80 ALA HB H 1.474 0.007 1 688 80 80 ALA C C 174.051 0.17 1 689 80 80 ALA CA C 50.871 0.17 1 690 80 80 ALA CB C 21.127 0.17 1 691 80 80 ALA N N 121.135 0.12 1 692 81 81 ASP H H 8.283 0.007 1 693 81 81 ASP HA H 4.868 0.007 1 694 81 81 ASP HB2 H 2.942 0.007 2 695 81 81 ASP HB3 H 3.439 0.007 2 696 81 81 ASP CA C 50.969 0.17 1 697 81 81 ASP CB C 41.286 0.17 1 698 81 81 ASP N N 121.569 0.12 1 699 82 82 GLU H H 8.891 0.007 1 700 82 82 GLU HA H 4.166 0.007 1 701 82 82 GLU HB2 H 2.488 0.007 2 702 82 82 GLU HB3 H 2.360 0.007 2 703 82 82 GLU HG2 H 2.407 0.007 2 704 82 82 GLU HG3 H 2.407 0.007 2 705 82 82 GLU C C 177.350 0.17 1 706 82 82 GLU CA C 60.218 0.17 1 707 82 82 GLU CB C 28.625 0.17 1 708 82 82 GLU CG C 35.882 0.17 1 709 82 82 GLU N N 120.044 0.12 1 710 83 83 GLU H H 8.827 0.007 1 711 83 83 GLU HA H 4.147 0.007 1 712 83 83 GLU HB2 H 2.184 0.007 2 713 83 83 GLU HB3 H 2.270 0.007 2 714 83 83 GLU HG2 H 2.489 0.007 2 715 83 83 GLU HG3 H 2.489 0.007 2 716 83 83 GLU C C 178.794 0.17 1 717 83 83 GLU CA C 59.082 0.17 1 718 83 83 GLU CB C 28.375 0.17 1 719 83 83 GLU CG C 35.784 0.17 1 720 83 83 GLU N N 119.348 0.12 1 721 84 84 THR H H 8.552 0.007 1 722 84 84 THR HA H 4.131 0.007 1 723 84 84 THR HB H 3.819 0.007 1 724 84 84 THR HG2 H 1.608 0.007 1 725 84 84 THR C C 176.165 0.17 1 726 84 84 THR CA C 66.422 0.17 1 727 84 84 THR CB C 65.645 0.17 1 728 84 84 THR CG2 C 20.166 0.17 1 729 84 84 THR N N 119.678 0.12 1 730 85 85 ILE H H 8.571 0.007 1 731 85 85 ILE HA H 3.819 0.007 1 732 85 85 ILE HB H 2.239 0.007 1 733 85 85 ILE HG12 H 1.065 0.007 2 734 85 85 ILE HG13 H 2.281 0.007 2 735 85 85 ILE HG2 H 1.226 0.007 1 736 85 85 ILE HD1 H 0.812 0.007 1 737 85 85 ILE C C 174.809 0.17 1 738 85 85 ILE CA C 65.583 0.17 1 739 85 85 ILE CB C 38.490 0.17 1 740 85 85 ILE CG1 C 29.137 0.17 1 741 85 85 ILE CG2 C 18.678 0.17 1 742 85 85 ILE CD1 C 13.247 0.17 1 743 85 85 ILE N N 123.677 0.12 1 744 86 86 ARG H H 9.093 0.007 1 745 86 86 ARG HA H 4.171 0.007 1 746 86 86 ARG HB2 H 2.038 0.007 2 747 86 86 ARG HB3 H 1.883 0.007 2 748 86 86 ARG HG2 H 1.701 0.007 2 749 86 86 ARG HG3 H 1.946 0.007 2 750 86 86 ARG HD2 H 3.032 0.007 2 751 86 86 ARG HD3 H 3.073 0.007 2 752 86 86 ARG CA C 59.619 0.17 1 753 86 86 ARG CB C 28.858 0.17 1 754 86 86 ARG CG C 27.919 0.17 1 755 86 86 ARG CD C 42.182 0.17 1 756 86 86 ARG N N 119.556 0.12 1 757 87 87 ALA H H 8.206 0.007 1 758 87 87 ALA HA H 4.288 0.007 1 759 87 87 ALA HB H 1.638 0.007 1 760 87 87 ALA CA C 54.155 0.17 1 761 87 87 ALA CB C 17.072 0.17 1 762 87 87 ALA N N 121.431 0.12 1 763 88 88 LYS H H 8.145 0.007 1 764 88 88 LYS HA H 3.982 0.007 1 765 88 88 LYS HB2 H 1.299 0.007 2 766 88 88 LYS HB3 H 1.374 0.007 2 767 88 88 LYS HG3 H 1.132 0.007 2 768 88 88 LYS CA C 55.873 0.17 1 769 88 88 LYS CB C 29.823 0.17 1 770 88 88 LYS CG C 26.181 0.17 1 771 88 88 LYS N N 122.850 0.12 1 772 89 89 MET H H 8.468 0.007 1 773 89 89 MET HA H 3.810 0.007 1 774 89 89 MET HB2 H 2.466 0.007 2 775 89 89 MET HB3 H 3.122 0.007 2 776 89 89 MET HG3 H 1.071 0.007 2 777 89 89 MET CA C 60.096 0.17 1 778 89 89 MET CB C 32.329 0.17 1 779 89 89 MET CG C 26.155 0.17 1 780 89 89 MET CE C 15.620 0.17 1 781 89 89 MET N N 118.786 0.12 1 782 90 90 VAL H H 7.504 0.007 1 783 90 90 VAL HA H 3.827 0.007 1 784 90 90 VAL HB H 2.286 0.007 1 785 90 90 VAL HG1 H 1.216 0.007 2 786 90 90 VAL HG2 H 1.106 0.007 2 787 90 90 VAL C C 178.017 0.17 1 788 90 90 VAL CA C 65.625 0.17 1 789 90 90 VAL CB C 31.739 0.17 1 790 90 90 VAL CG1 C 21.777 0.17 2 791 90 90 VAL CG2 C 20.462 0.17 2 792 90 90 VAL N N 120.770 0.12 1 793 91 91 GLU H H 8.486 0.007 1 794 91 91 GLU HA H 3.788 0.007 1 795 91 91 GLU HB2 H 2.221 0.007 2 796 91 91 GLU HB3 H 2.221 0.007 2 797 91 91 GLU HG2 H 2.357 0.007 2 798 91 91 GLU HG3 H 2.357 0.007 2 799 91 91 GLU C C 177.612 0.17 1 800 91 91 GLU CA C 58.414 0.17 1 801 91 91 GLU CB C 31.444 0.17 1 802 91 91 GLU CG C 35.584 0.17 1 803 91 91 GLU N N 124.409 0.12 1 804 92 92 LEU H H 8.823 0.007 1 805 92 92 LEU HA H 4.390 0.007 1 806 92 92 LEU HB2 H 1.537 0.007 2 807 92 92 LEU HB3 H 1.824 0.007 2 808 92 92 LEU HG H 1.805 0.007 1 809 92 92 LEU HD1 H 0.770 0.007 2 810 92 92 LEU HD2 H 0.968 0.007 2 811 92 92 LEU C C 177.928 0.17 1 812 92 92 LEU CA C 55.634 0.17 1 813 92 92 LEU CB C 40.341 0.17 1 814 92 92 LEU CG C 26.370 0.17 1 815 92 92 LEU CD1 C 24.450 0.17 2 816 92 92 LEU CD2 C 21.301 0.17 2 817 92 92 LEU N N 114.680 0.12 1 818 93 93 ARG H H 7.690 0.007 1 819 93 93 ARG HA H 3.943 0.007 1 820 93 93 ARG HB2 H 2.153 0.007 2 821 93 93 ARG HG2 H 1.633 0.007 2 822 93 93 ARG HG3 H 1.633 0.007 2 823 93 93 ARG HD3 H 3.239 0.007 2 824 93 93 ARG C C 176.350 0.17 1 825 93 93 ARG CA C 59.581 0.17 1 826 93 93 ARG CB C 28.903 0.17 1 827 93 93 ARG CG C 27.164 0.17 1 828 93 93 ARG CD C 41.564 0.17 1 829 93 93 ARG N N 123.603 0.12 1 830 94 94 ALA H H 7.269 0.007 1 831 94 94 ALA HA H 4.261 0.007 1 832 94 94 ALA HB H 1.708 0.007 1 833 94 94 ALA C C 179.805 0.17 1 834 94 94 ALA CA C 54.529 0.17 1 835 94 94 ALA CB C 16.936 0.17 1 836 94 94 ALA N N 122.480 0.12 1 837 95 95 THR H H 8.282 0.007 1 838 95 95 THR HA H 4.045 0.007 1 839 95 95 THR HB H 4.114 0.007 1 840 95 95 THR HG2 H 1.339 0.007 1 841 95 95 THR C C 175.007 0.17 1 842 95 95 THR CA C 65.569 0.17 1 843 95 95 THR CB C 68.334 0.17 1 844 95 95 THR CG2 C 21.364 0.17 1 845 95 95 THR N N 116.936 0.12 1 846 96 96 ALA H H 8.681 0.007 1 847 96 96 ALA HA H 3.862 0.007 1 848 96 96 ALA HB H 1.644 0.007 1 849 96 96 ALA C C 178.184 0.17 1 850 96 96 ALA CA C 54.749 0.17 1 851 96 96 ALA CB C 18.770 0.17 1 852 96 96 ALA N N 124.095 0.12 1 853 97 97 ARG H H 8.070 0.007 1 854 97 97 ARG HA H 3.786 0.007 1 855 97 97 ARG HB2 H 1.777 0.007 2 856 97 97 ARG HG2 H 1.741 0.007 2 857 97 97 ARG C C 176.770 0.17 1 858 97 97 ARG CA C 59.561 0.17 1 859 97 97 ARG CB C 29.616 0.17 1 860 97 97 ARG CG C 27.753 0.17 1 861 97 97 ARG N N 117.328 0.12 1 862 98 98 GLU H H 7.855 0.007 1 863 98 98 GLU HA H 4.115 0.007 1 864 98 98 GLU HB2 H 2.307 0.007 2 865 98 98 GLU HB3 H 2.361 0.007 2 866 98 98 GLU HG2 H 2.484 0.007 2 867 98 98 GLU HG3 H 2.564 0.007 2 868 98 98 GLU C C 178.865 0.17 1 869 98 98 GLU CA C 58.489 0.17 1 870 98 98 GLU CB C 28.512 0.17 1 871 98 98 GLU CG C 35.743 0.17 1 872 98 98 GLU N N 118.245 0.12 1 873 99 99 GLN H H 8.312 0.007 1 874 99 99 GLN HA H 4.171 0.007 1 875 99 99 GLN HB2 H 2.302 0.007 2 876 99 99 GLN HB3 H 2.041 0.007 2 877 99 99 GLN HG2 H 2.560 0.007 2 878 99 99 GLN HG3 H 2.986 0.007 2 879 99 99 GLN HE21 H 6.515 0.007 2 880 99 99 GLN HE22 H 7.579 0.007 2 881 99 99 GLN C C 178.146 0.17 1 882 99 99 GLN CA C 58.245 0.17 1 883 99 99 GLN CB C 27.094 0.17 1 884 99 99 GLN CG C 33.058 0.17 1 885 99 99 GLN N N 119.735 0.12 1 886 99 99 GLN NE2 N 109.393 0.12 1 887 100 100 ILE H H 8.445 0.007 1 888 100 100 ILE HA H 3.950 0.007 1 889 100 100 ILE HB H 2.357 0.007 1 890 100 100 ILE HG12 H 1.924 0.007 2 891 100 100 ILE HG13 H 1.318 0.007 2 892 100 100 ILE HG2 H 1.195 0.007 1 893 100 100 ILE HD1 H 0.897 0.007 1 894 100 100 ILE C C 178.315 0.17 1 895 100 100 ILE CA C 61.604 0.17 1 896 100 100 ILE CB C 35.496 0.17 1 897 100 100 ILE CG1 C 27.860 0.17 1 898 100 100 ILE CG2 C 18.419 0.17 1 899 100 100 ILE CD1 C 9.854 0.17 1 900 100 100 ILE N N 119.864 0.12 1 901 101 101 ILE H H 8.329 0.007 1 902 101 101 ILE HA H 4.012 0.007 1 903 101 101 ILE HB H 2.133 0.007 1 904 101 101 ILE HG12 H 1.687 0.007 2 905 101 101 ILE HG13 H 1.505 0.007 2 906 101 101 ILE HG2 H 1.020 0.007 1 907 101 101 ILE HD1 H 0.848 0.007 1 908 101 101 ILE C C 177.006 0.17 1 909 101 101 ILE CA C 62.977 0.17 1 910 101 101 ILE CB C 36.661 0.17 1 911 101 101 ILE CG1 C 28.168 0.17 1 912 101 101 ILE CG2 C 16.836 0.17 1 913 101 101 ILE CD1 C 11.818 0.17 1 914 101 101 ILE N N 120.514 0.12 1 915 102 102 SER H H 7.882 0.007 1 916 102 102 SER HA H 4.562 0.007 1 917 102 102 SER HB2 H 4.247 0.007 2 918 102 102 SER HB3 H 4.179 0.007 2 919 102 102 SER C C 173.845 0.17 1 920 102 102 SER CA C 59.502 0.17 1 921 102 102 SER CB C 63.012 0.17 1 922 102 102 SER N N 116.172 0.12 1 923 103 103 GLU H H 7.735 0.007 1 924 103 103 GLU HA H 4.440 0.007 1 925 103 103 GLU HB2 H 2.344 0.007 2 926 103 103 GLU HB3 H 2.123 0.007 2 927 103 103 GLU HG2 H 2.429 0.007 2 928 103 103 GLU HG3 H 2.695 0.007 2 929 103 103 GLU C C 175.095 0.17 1 930 103 103 GLU CA C 55.628 0.17 1 931 103 103 GLU CB C 29.813 0.17 1 932 103 103 GLU CG C 35.671 0.17 1 933 103 103 GLU N N 122.642 0.12 1 934 104 104 ILE H H 7.445 0.007 1 935 104 104 ILE HA H 4.060 0.007 1 936 104 104 ILE HB H 1.992 0.007 1 937 104 104 ILE HG12 H 1.282 0.007 2 938 104 104 ILE HG13 H 1.815 0.007 2 939 104 104 ILE HD1 H 1.013 0.007 1 940 104 104 ILE CA C 63.635 0.17 1 941 104 104 ILE CB C 38.347 0.17 1 942 104 104 ILE CG1 C 26.752 0.17 1 943 104 104 ILE CG2 C 19.070 0.17 1 944 104 104 ILE CD1 C 13.443 0.17 1 945 104 104 ILE N N 126.167 0.12 1 stop_ save_