data_6375 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full 1H, 13C, and 15N Chemical Shift Assignments for Escherichia coli TonB 151-239 ; _BMRB_accession_number 6375 _BMRB_flat_file_name bmr6375.str _Entry_type original _Submission_date 2004-11-01 _Accession_date 2004-11-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Escherichia coli C-terminal Domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peacock R. Sean . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 545 "13C chemical shifts" 359 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-07 original author . stop_ _Original_release_date 2005-03-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the C-terminal domain of TonB and interation studies with TonB box peptides. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15644214 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sean Peacock R. . 2 Weljie Aalim M. . 3 Peter Howard S. . 4 Price Feodor D. . 5 Vogel Hans J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 345 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1185 _Page_last 1197 _Year 2005 _Details . loop_ _Keyword NMR TonB stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TonB C-terminal Domain monomer' _Abbreviation_common 'TonB C-terminal Domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TonB C-terminal Domain monomer' $TonB_polypeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Energy Transducer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TonB_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TonB C-terminal domain' _Name_variant TonB-CTD _Abbreviation_common TonB-CTD _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Energy Transducer' 'Iron Transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; SGPRALSRNQPQYPARAQAL RIEGQVKVKFDVTPDGRVDN VQILSAKPANMFEREVKNAM RRWRYEPGKPGSGIVVNILF KINGTTEIQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 151 SER 2 152 GLY 3 153 PRO 4 154 ARG 5 155 ALA 6 156 LEU 7 157 SER 8 158 ARG 9 159 ASN 10 160 GLN 11 161 PRO 12 162 GLN 13 163 TYR 14 164 PRO 15 165 ALA 16 166 ARG 17 167 ALA 18 168 GLN 19 169 ALA 20 170 LEU 21 171 ARG 22 172 ILE 23 173 GLU 24 174 GLY 25 175 GLN 26 176 VAL 27 177 LYS 28 178 VAL 29 179 LYS 30 180 PHE 31 181 ASP 32 182 VAL 33 183 THR 34 184 PRO 35 185 ASP 36 186 GLY 37 187 ARG 38 188 VAL 39 189 ASP 40 190 ASN 41 191 VAL 42 192 GLN 43 193 ILE 44 194 LEU 45 195 SER 46 196 ALA 47 197 LYS 48 198 PRO 49 199 ALA 50 200 ASN 51 201 MET 52 202 PHE 53 203 GLU 54 204 ARG 55 205 GLU 56 206 VAL 57 207 LYS 58 208 ASN 59 209 ALA 60 210 MET 61 211 ARG 62 212 ARG 63 213 TRP 64 214 ARG 65 215 TYR 66 216 GLU 67 217 PRO 68 218 GLY 69 219 LYS 70 220 PRO 71 221 GLY 72 222 SER 73 223 GLY 74 224 ILE 75 225 VAL 76 226 VAL 77 227 ASN 78 228 ILE 79 229 LEU 80 230 PHE 81 231 LYS 82 232 ILE 83 233 ASN 84 234 GLY 85 235 THR 86 236 THR 87 237 GLU 88 238 ILE 89 239 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1IHR "Crystal Structure Of The Dimeric C-terminal Domain Of Tonb" 85.39 76 100.00 100.00 8.25e-47 PDB 1QXX "Crystal Structure Of The C-Terminal Domain Of Tonb" 85.39 76 100.00 100.00 8.25e-47 PDB 1U07 "Crystal Structure Of The 92-Residue C-Term. Part Of Tonb With Significant Structural Changes Compared To Shorter Fragments" 100.00 90 100.00 100.00 4.05e-57 PDB 1XX3 "Solution Structure Of Escherichia Coli Tonb-Ctd" 100.00 144 100.00 100.00 4.26e-58 PDB 2GRX "Crystal Structure Of Tonb In Complex With Fhua, E. Coli Outer Membrane Receptor For Ferrichrome" 100.00 229 100.00 100.00 7.81e-58 PDB 2GSK "Structure Of The Btub:tonb Complex" 91.01 81 100.00 100.00 9.59e-51 DBJ BAA14784 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli str. K-12 substr. W3110]" 100.00 239 100.00 100.00 5.29e-57 DBJ BAB35175 "energy transducer TonB [Escherichia coli O157:H7 str. Sakai]" 100.00 239 100.00 100.00 4.91e-57 DBJ BAG66413 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli O111:H-]" 100.00 239 100.00 100.00 4.96e-57 DBJ BAG76825 "TonB protein [Escherichia coli SE11]" 100.00 244 100.00 100.00 5.54e-57 DBJ BAI25062 "membrane spanning protein TonB [Escherichia coli O26:H11 str. 11368]" 100.00 239 100.00 100.00 5.13e-57 EMBL CAP75797 "Protein tonB [Escherichia coli LF82]" 100.00 239 100.00 100.00 5.53e-57 EMBL CAQ31753 "TonB protein; energy transducer; uptake of iron, cyanocobalimin; sensitivity to phages, colicins, subunit of TonB energy transd" 100.00 239 100.00 100.00 5.02e-57 EMBL CAQ98131 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli IAI1]" 100.00 239 100.00 100.00 5.24e-57 EMBL CAR02647 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli S88]" 100.00 238 100.00 100.00 4.77e-57 EMBL CAR07605 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli ED1a]" 100.00 255 100.00 100.00 7.03e-57 GB AAB59066 "membrane protein (tonB) [Escherichia coli]" 100.00 244 100.00 100.00 5.03e-57 GB AAB60069 "membrane protein [Escherichia coli]" 100.00 244 100.00 100.00 5.03e-57 GB AAB60077 "membrane protein [Escherichia coli]" 100.00 244 100.00 100.00 5.03e-57 GB AAB60085 "membrane protein [Escherichia coli]" 100.00 244 100.00 100.00 5.31e-57 GB AAB60093 "membrane protein [Escherichia coli]" 100.00 244 100.00 100.00 5.54e-57 REF NP_287495 "transporter [Escherichia coli O157:H7 str. EDL933]" 100.00 239 98.88 98.88 4.66e-56 REF NP_309779 "transporter [Escherichia coli O157:H7 str. Sakai]" 100.00 239 100.00 100.00 4.91e-57 REF NP_415768 "membrane spanning protein in TonB-ExbB-ExbD transport complex [Escherichia coli str. K-12 substr. MG1655]" 100.00 239 100.00 100.00 5.29e-57 REF NP_707161 "transporter [Shigella flexneri 2a str. 301]" 100.00 242 100.00 100.00 4.80e-57 REF NP_753622 "transport protein TonB [Escherichia coli CFT073]" 100.00 255 100.00 100.00 7.03e-57 SP P02929 "RecName: Full=Protein TonB [Escherichia coli K-12]" 100.00 239 100.00 100.00 5.29e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $TonB_polypeptide 'Escherichia coli' 562 Bacteria . Escherichia coli K12 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 $TonB_polypeptide 'recombinant technology' 'Escherichia coli' Escherichia coli . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TonB_polypeptide 1.4 mM 1.2 1.6 '[U-95% 13C; U-95% 15N]' 'Sodium Phosphate' 100 mM 90 110 . 'Sodium Azide' 0.6 mM 0.4 0.8 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_500_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'Equipped with a triple resonance cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1D_Proton_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D Proton' _Sample_label . save_ save_2D_Proton-Proton_NOESY_(H2O)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Proton-Proton NOESY (H2O)' _Sample_label . save_ save_2D_Proton-Proton_TOCSY_(D2O)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Proton-Proton TOCSY (D2O)' _Sample_label . save_ save_2D_Proton-Proton_NOESY_(D2O)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Proton-Proton NOESY (D2O)' _Sample_label . save_ save_Steady_State_15N_Heteronuclear_nOe_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Steady State 15N Heteronuclear nOe' _Sample_label . save_ save_T1_15N_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 15N' _Sample_label . save_ save_T2_15N_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 15N' _Sample_label . save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_CBCA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_15 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_CCCONH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH-TOCSY _Sample_label . save_ save_HBHA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HCCCONH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH-TOCSY _Sample_label . save_ save_3D_13C_separated_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C separated NOESY' _Sample_label . save_ save_3D_15N_separated_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D Proton' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Proton-Proton NOESY (H2O)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Proton-Proton TOCSY (D2O)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Proton-Proton NOESY (D2O)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Steady State 15N Heteronuclear nOe' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 15N' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 15N' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_19 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.00 0.01 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'TonB C-terminal Domain monomer' _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 SER N N 115.661 0.3 1 2 . 1 SER H H 8.299 0.04 1 3 . 1 SER CA C 58.100 0.3 1 4 . 1 SER HA H 4.515 0.04 1 5 . 1 SER CB C 64.147 0.3 1 6 . 1 SER HB3 H 3.910 0.04 1 7 . 1 SER HB2 H 3.910 0.04 1 8 . 1 SER C C 174.587 0.3 1 9 . 2 GLY N N 110.568 0.3 1 10 . 2 GLY H H 8.214 0.04 1 11 . 2 GLY CA C 44.794 0.3 1 12 . 2 GLY HA3 H 4.178 0.04 2 13 . 2 GLY HA2 H 4.061 0.04 2 14 . 3 PRO CA C 63.544 0.3 1 15 . 3 PRO HA H 4.632 0.04 1 16 . 3 PRO CB C 32.841 0.3 1 17 . 3 PRO HB3 H 1.891 0.04 2 18 . 3 PRO HB2 H 2.415 0.04 2 19 . 3 PRO CG C 26.955 0.3 1 20 . 3 PRO HG3 H 1.790 0.04 1 21 . 3 PRO HG2 H 1.790 0.04 1 22 . 3 PRO CD C 49.658 0.3 1 23 . 3 PRO HD3 H 3.606 0.04 2 24 . 3 PRO HD2 H 3.547 0.04 2 25 . 3 PRO C C 176.639 0.3 1 26 . 4 ARG N N 123.786 0.3 1 27 . 4 ARG H H 9.071 0.04 1 28 . 4 ARG CA C 55.107 0.3 1 29 . 4 ARG HA H 4.650 0.04 1 30 . 4 ARG CB C 32.841 0.3 1 31 . 4 ARG HB3 H 1.830 0.04 2 32 . 4 ARG HB2 H 1.706 0.04 2 33 . 4 ARG CG C 27.731 0.3 1 34 . 4 ARG HG3 H 1.669 0.04 2 35 . 4 ARG HG2 H 1.550 0.04 2 36 . 4 ARG CD C 43.436 0.3 1 37 . 4 ARG HD3 H 3.212 0.04 1 38 . 4 ARG HD2 H 3.212 0.04 1 39 . 4 ARG C C 174.267 0.3 1 40 . 5 ALA N N 129.748 0.3 1 41 . 5 ALA H H 8.713 0.04 1 42 . 5 ALA CA C 52.763 0.3 1 43 . 5 ALA HA H 2.936 0.04 1 44 . 5 ALA CB C 17.928 0.3 1 45 . 5 ALA HB H 0.673 0.04 1 46 . 5 ALA C C 176.643 0.3 1 47 . 6 LEU N N 122.181 0.3 1 48 . 6 LEU H H 8.676 0.04 1 49 . 6 LEU CA C 55.576 0.3 1 50 . 6 LEU HA H 4.436 0.04 1 51 . 6 LEU CB C 43.622 0.3 1 52 . 6 LEU HB3 H 1.367 0.04 2 53 . 6 LEU HB2 H 1.307 0.04 2 54 . 6 LEU CG C 27.215 0.3 1 55 . 6 LEU HG H 1.413 0.04 1 56 . 6 LEU CD1 C 22.585 0.3 1 57 . 6 LEU HD1 H 0.831 0.04 1 58 . 6 LEU CD2 C 26.044 0.3 1 59 . 6 LEU HD2 H 0.831 0.04 1 60 . 6 LEU C C 177.542 0.3 1 61 . 7 SER N N 112.224 0.3 1 62 . 7 SER H H 7.916 0.04 1 63 . 7 SER CA C 57.719 0.3 1 64 . 7 SER HA H 4.293 0.04 1 65 . 7 SER CB C 64.023 0.3 1 66 . 7 SER HB3 H 3.683 0.04 2 67 . 7 SER HB2 H 3.651 0.04 2 68 . 8 ARG CA C 54.170 0.3 1 69 . 8 ARG HA H 3.666 0.04 1 70 . 8 ARG CB C 30.965 0.3 1 71 . 8 ARG HB3 H 1.093 0.04 2 72 . 8 ARG HB2 H -0.422 0.04 2 73 . 8 ARG CG C 25.340 0.3 1 74 . 8 ARG HG3 H 0.624 0.04 2 75 . 8 ARG HG2 H 0.418 0.04 2 76 . 8 ARG CD C 43.388 0.3 1 77 . 8 ARG HD3 H 2.586 0.04 2 78 . 8 ARG HD2 H 1.548 0.04 2 79 . 8 ARG C C 175.242 0.3 1 80 . 9 ASN N N 120.216 0.3 1 81 . 9 ASN H H 8.066 0.04 1 82 . 9 ASN CA C 54.170 0.3 1 83 . 9 ASN HA H 4.405 0.04 1 84 . 9 ASN CB C 38.231 0.3 1 85 . 9 ASN HB3 H 2.767 0.04 2 86 . 9 ASN HB2 H 2.680 0.04 2 87 . 9 ASN ND2 N 113.585 0.3 1 88 . 9 ASN HD21 H 7.174 0.04 2 89 . 9 ASN HD22 H 7.854 0.04 2 90 . 9 ASN C C 175.431 0.3 1 91 . 10 GLN N N 121.929 0.3 1 92 . 10 GLN H H 8.830 0.04 1 93 . 10 GLN CA C 54.404 0.3 1 94 . 10 GLN HA H 4.226 0.04 1 95 . 10 GLN CB C 27.684 0.3 1 96 . 10 GLN HB3 H 2.188 0.04 2 97 . 10 GLN HB2 H 1.864 0.04 2 98 . 10 GLN CG C 33.779 0.3 1 99 . 10 GLN HG3 H 2.448 0.04 1 100 . 10 GLN HG2 H 2.448 0.04 1 101 . 10 GLN NE2 N 111.714 0.3 1 102 . 10 GLN HE21 H 7.518 0.04 2 103 . 10 GLN HE22 H 6.637 0.04 2 104 . 10 GLN C C 174.809 0.3 1 105 . 11 PRO CA C 62.373 0.3 1 106 . 11 PRO HA H 4.487 0.04 1 107 . 11 PRO CB C 31.903 0.3 1 108 . 11 PRO HB3 H 2.155 0.04 2 109 . 11 PRO HB2 H 2.043 0.04 2 110 . 11 PRO CG C 28.153 0.3 1 111 . 11 PRO HG3 H 1.925 0.04 2 112 . 11 PRO HG2 H 1.792 0.04 2 113 . 11 PRO CD C 49.606 0.3 1 114 . 11 PRO HD3 H 3.554 0.04 2 115 . 11 PRO HD2 H 3.746 0.04 2 116 . 11 PRO C C 174.956 0.3 1 117 . 12 GLN N N 121.759 0.3 1 118 . 12 GLN H H 8.725 0.04 1 119 . 12 GLN CA C 55.576 0.3 1 120 . 12 GLN HA H 4.235 0.04 1 121 . 12 GLN CB C 29.559 0.3 1 122 . 12 GLN HB3 H 2.040 0.04 2 123 . 12 GLN HB2 H 1.974 0.04 2 124 . 12 GLN CG C 34.094 0.3 1 125 . 12 GLN HG3 H 2.417 0.04 1 126 . 12 GLN HG2 H 2.417 0.04 1 127 . 12 GLN NE2 N 113.075 0.3 1 128 . 12 GLN HE21 H 7.617 0.04 2 129 . 12 GLN HE22 H 6.960 0.04 2 130 . 12 GLN C C 174.066 0.3 1 131 . 13 TYR N N 125.930 0.3 1 132 . 13 TYR H H 8.688 0.04 1 133 . 13 TYR CA C 55.537 0.3 1 134 . 13 TYR HA H 4.825 0.04 1 135 . 13 TYR CB C 39.877 0.3 1 136 . 13 TYR HB3 H 3.362 0.04 2 137 . 13 TYR HB2 H 2.881 0.04 2 138 . 13 TYR HD1 H 7.159 0.04 1 139 . 13 TYR HE1 H 7.069 0.04 1 140 . 13 TYR HE2 H 7.069 0.04 1 141 . 13 TYR HD2 H 7.159 0.04 1 142 . 13 TYR C C 175.317 0.3 1 143 . 14 PRO CA C 63.311 0.3 1 144 . 14 PRO HA H 4.430 0.04 1 145 . 14 PRO CB C 32.372 0.3 1 146 . 14 PRO HB3 H 2.444 0.04 2 147 . 14 PRO HB2 H 1.839 0.04 2 148 . 14 PRO CG C 27.475 0.3 1 149 . 14 PRO HG3 H 1.949 0.04 1 150 . 14 PRO HG2 H 1.949 0.04 1 151 . 14 PRO CD C 50.888 0.3 1 152 . 14 PRO HD3 H 4.251 0.04 2 153 . 14 PRO HD2 H 3.298 0.04 2 154 . 14 PRO C C 177.514 0.3 1 155 . 15 ALA N N 128.256 0.3 1 156 . 15 ALA H H 8.851 0.04 1 157 . 15 ALA CA C 55.576 0.3 1 158 . 15 ALA HA H 4.178 0.04 1 159 . 15 ALA CB C 18.545 0.3 1 160 . 15 ALA HB H 1.499 0.04 1 161 . 15 ALA C C 180.851 0.3 1 162 . 16 ARG N N 117.466 0.3 1 163 . 16 ARG H H 8.927 0.04 1 164 . 16 ARG CA C 58.623 0.3 1 165 . 16 ARG HA H 4.141 0.04 1 166 . 16 ARG CB C 29.794 0.3 1 167 . 16 ARG HB3 H 1.835 0.04 2 168 . 16 ARG HB2 H 1.733 0.04 2 169 . 16 ARG CG C 26.683 0.3 1 170 . 16 ARG HG3 H 1.661 0.04 1 171 . 16 ARG HG2 H 1.661 0.04 1 172 . 16 ARG CD C 43.239 0.3 1 173 . 16 ARG HD3 H 3.191 0.04 1 174 . 16 ARG HD2 H 3.191 0.04 1 175 . 16 ARG C C 177.484 0.3 1 176 . 17 ALA N N 119.153 0.3 1 177 . 17 ALA H H 6.988 0.04 1 178 . 17 ALA CA C 54.170 0.3 1 179 . 17 ALA HA H 4.121 0.04 1 180 . 17 ALA CB C 19.480 0.3 1 181 . 17 ALA HB H 1.389 0.04 1 182 . 17 ALA C C 179.120 0.3 1 183 . 18 GLN N N 118.686 0.3 1 184 . 18 GLN H H 8.043 0.04 1 185 . 18 GLN CA C 58.839 0.3 1 186 . 18 GLN HA H 4.009 0.04 1 187 . 18 GLN CB C 28.622 0.3 1 188 . 18 GLN HB3 H 2.165 0.04 2 189 . 18 GLN HB2 H 2.045 0.04 2 190 . 18 GLN CG C 34.247 0.3 1 191 . 18 GLN HG3 H 2.306 0.04 2 192 . 18 GLN HG2 H 2.143 0.04 2 193 . 18 GLN NE2 N 111.374 0.3 1 194 . 18 GLN HE21 H 7.302 0.04 2 195 . 18 GLN HE22 H 6.864 0.04 2 196 . 18 GLN C C 178.823 0.3 1 197 . 19 ALA N N 120.810 0.3 1 198 . 19 ALA H H 8.003 0.04 1 199 . 19 ALA CA C 54.404 0.3 1 200 . 19 ALA HA H 4.160 0.04 1 201 . 19 ALA CB C 18.543 0.3 1 202 . 19 ALA HB H 1.489 0.04 1 203 . 19 ALA C C 179.134 0.3 1 204 . 20 LEU N N 116.348 0.3 1 205 . 20 LEU H H 7.457 0.04 1 206 . 20 LEU CA C 55.107 0.3 1 207 . 20 LEU HA H 4.285 0.04 1 208 . 20 LEU CB C 43.154 0.3 1 209 . 20 LEU HB3 H 1.728 0.04 2 210 . 20 LEU HB2 H 1.677 0.04 2 211 . 20 LEU CG C 25.340 0.3 1 212 . 20 LEU HG H 1.677 0.04 1 213 . 20 LEU CD1 C 22.528 0.3 1 214 . 20 LEU HD1 H 0.880 0.04 1 215 . 20 LEU CD2 C 22.361 0.3 1 216 . 20 LEU HD2 H 0.880 0.04 1 217 . 20 LEU C C 176.219 0.3 1 218 . 21 ARG N N 117.474 0.3 1 219 . 21 ARG H H 7.909 0.04 1 220 . 21 ARG CA C 56.982 0.3 1 221 . 21 ARG HA H 4.051 0.04 1 222 . 21 ARG CB C 27.450 0.3 1 223 . 21 ARG HB3 H 2.107 0.04 2 224 . 21 ARG HB2 H 1.653 0.04 2 225 . 21 ARG CG C 27.919 0.3 1 226 . 21 ARG HG3 H 1.901 0.04 1 227 . 21 ARG HG2 H 1.901 0.04 1 228 . 21 ARG CD C 43.622 0.3 1 229 . 21 ARG HD3 H 3.238 0.04 1 230 . 21 ARG HD2 H 3.238 0.04 1 231 . 21 ARG C C 174.686 0.3 1 232 . 22 ILE N N 117.203 0.3 1 233 . 22 ILE H H 7.954 0.04 1 234 . 22 ILE CA C 60.498 0.3 1 235 . 22 ILE HA H 4.424 0.04 1 236 . 22 ILE CB C 40.810 0.3 1 237 . 22 ILE HB H 1.844 0.04 1 238 . 22 ILE CG1 C 27.215 0.3 2 239 . 22 ILE HG13 H 1.515 0.04 1 240 . 22 ILE HG12 H 1.199 0.04 1 241 . 22 ILE CD1 C 13.621 0.3 1 242 . 22 ILE HD1 H 0.864 0.04 1 243 . 22 ILE CG2 C 18.098 0.3 1 244 . 22 ILE HG2 H 0.977 0.04 1 245 . 22 ILE C C 175.503 0.3 1 246 . 23 GLU N N 124.989 0.3 1 247 . 23 GLU H H 8.327 0.04 1 248 . 23 GLU CA C 54.969 0.3 1 249 . 23 GLU HA H 4.818 0.04 1 250 . 23 GLU CB C 32.138 0.3 1 251 . 23 GLU HB3 H 2.282 0.04 2 252 . 23 GLU HB2 H 2.125 0.04 2 253 . 23 GLU CG C 36.798 0.3 1 254 . 23 GLU HG3 H 2.341 0.04 2 255 . 23 GLU HG2 H 2.268 0.04 2 256 . 23 GLU C C 175.695 0.3 1 257 . 24 GLY N N 107.704 0.3 1 258 . 24 GLY H H 8.829 0.04 1 259 . 24 GLY CA C 45.966 0.3 1 260 . 24 GLY HA3 H 4.893 0.04 2 261 . 24 GLY HA2 H 3.925 0.04 2 262 . 24 GLY C C 172.622 0.3 1 263 . 25 GLN N N 118.108 0.3 1 264 . 25 GLN H H 8.678 0.04 1 265 . 25 GLN CA C 55.342 0.3 1 266 . 25 GLN HA H 5.539 0.04 1 267 . 25 GLN CB C 32.606 0.3 1 268 . 25 GLN HB3 H 2.155 0.04 2 269 . 25 GLN HB2 H 2.053 0.04 2 270 . 25 GLN CG C 33.778 0.3 1 271 . 25 GLN HG3 H 2.310 0.04 1 272 . 25 GLN HG2 H 2.310 0.04 1 273 . 25 GLN NE2 N 112.054 0.3 1 274 . 25 GLN HE21 H 7.545 0.04 2 275 . 25 GLN HE22 H 6.722 0.04 2 276 . 25 GLN C C 175.005 0.3 1 277 . 26 VAL N N 125.210 0.3 1 278 . 26 VAL H H 9.376 0.04 1 279 . 26 VAL CA C 61.201 0.3 1 280 . 26 VAL HA H 4.934 0.04 1 281 . 26 VAL CB C 36.122 0.3 1 282 . 26 VAL HB H 2.073 0.04 1 283 . 26 VAL CG2 C 22.762 0.3 1 284 . 26 VAL HG2 H 1.102 0.04 2 285 . 26 VAL CG1 C 22.293 0.3 1 286 . 26 VAL HG1 H 1.008 0.04 2 287 . 26 VAL C C 172.906 0.3 1 288 . 27 LYS N N 130.100 0.3 1 289 . 27 LYS H H 9.164 0.04 1 290 . 27 LYS CA C 55.576 0.3 1 291 . 27 LYS HA H 5.422 0.04 1 292 . 27 LYS CB C 34.535 0.3 1 293 . 27 LYS HB3 H 1.841 0.04 1 294 . 27 LYS HB2 H 1.841 0.04 1 295 . 27 LYS CG C 25.105 0.3 1 296 . 27 LYS HG3 H 1.330 0.04 2 297 . 27 LYS HG2 H 1.455 0.04 2 298 . 27 LYS CD C 29.163 0.3 1 299 . 27 LYS HD3 H 1.686 0.04 1 300 . 27 LYS HD2 H 1.686 0.04 1 301 . 27 LYS CE C 41.490 0.3 1 302 . 27 LYS HE3 H 2.929 0.04 1 303 . 27 LYS HE2 H 2.929 0.04 1 304 . 27 LYS C C 175.845 0.3 1 305 . 28 VAL N N 125.421 0.3 1 306 . 28 VAL H H 9.329 0.04 1 307 . 28 VAL CA C 60.264 0.3 1 308 . 28 VAL HA H 5.104 0.04 1 309 . 28 VAL CB C 36.122 0.3 1 310 . 28 VAL HB H 1.940 0.04 1 311 . 28 VAL CG2 C 21.590 0.3 1 312 . 28 VAL HG2 H 0.965 0.04 2 313 . 28 VAL CG1 C 22.762 0.3 1 314 . 28 VAL HG1 H 0.948 0.04 2 315 . 28 VAL C C 172.141 0.3 1 316 . 29 LYS N N 126.196 0.3 1 317 . 29 LYS H H 9.065 0.04 1 318 . 29 LYS CA C 53.701 0.3 1 319 . 29 LYS HA H 5.963 0.04 1 320 . 29 LYS CB C 37.294 0.3 1 321 . 29 LYS HB3 H 1.750 0.04 2 322 . 29 LYS HB2 H 1.602 0.04 2 323 . 29 LYS CG C 24.872 0.3 1 324 . 29 LYS HG3 H 1.546 0.04 2 325 . 29 LYS HG2 H 1.180 0.04 2 326 . 29 LYS CD C 30.028 0.3 1 327 . 29 LYS HD3 H 1.618 0.04 1 328 . 29 LYS HD2 H 1.618 0.04 1 329 . 29 LYS CE C 41.982 0.3 1 330 . 29 LYS HE3 H 2.859 0.04 1 331 . 29 LYS HE2 H 2.859 0.04 1 332 . 29 LYS C C 174.634 0.3 1 333 . 30 PHE N N 121.605 0.3 1 334 . 30 PHE H H 9.096 0.04 1 335 . 30 PHE CA C 56.514 0.3 1 336 . 30 PHE HA H 5.149 0.04 1 337 . 30 PHE CB C 41.044 0.3 1 338 . 30 PHE HB3 H 3.093 0.04 2 339 . 30 PHE HB2 H 2.973 0.04 2 340 . 30 PHE HD1 H 6.901 0.04 1 341 . 30 PHE HE1 H 7.003 0.04 1 342 . 30 PHE HZ H 6.863 0.04 1 343 . 30 PHE HE2 H 7.003 0.04 1 344 . 30 PHE HD2 H 6.901 0.04 1 345 . 30 PHE C C 171.464 0.3 1 346 . 31 ASP N N 116.749 0.3 1 347 . 31 ASP H H 8.798 0.04 1 348 . 31 ASP CA C 52.295 0.3 1 349 . 31 ASP HA H 5.220 0.04 1 350 . 31 ASP CB C 43.388 0.3 1 351 . 31 ASP HB3 H 2.889 0.04 2 352 . 31 ASP HB2 H 2.407 0.04 2 353 . 31 ASP C C 174.881 0.3 1 354 . 32 VAL N N 120.232 0.3 1 355 . 32 VAL H H 8.762 0.04 1 356 . 32 VAL CA C 61.201 0.3 1 357 . 32 VAL HA H 4.951 0.04 1 358 . 32 VAL CB C 34.247 0.3 1 359 . 32 VAL HB H 1.536 0.04 1 360 . 32 VAL CG2 C 22.059 0.3 1 361 . 32 VAL HG2 H 0.852 0.04 2 362 . 32 VAL CG1 C 21.121 0.3 1 363 . 32 VAL HG1 H 0.222 0.04 2 364 . 32 VAL C C 177.834 0.3 1 365 . 33 THR N N 119.700 0.3 1 366 . 33 THR H H 9.389 0.04 1 367 . 33 THR CA C 60.259 0.3 1 368 . 33 THR HA H 4.941 0.04 1 369 . 33 THR CB C 68.182 0.3 1 370 . 33 THR HB H 4.765 0.04 1 371 . 33 THR CG2 C 22.762 0.3 1 372 . 33 THR HG2 H 1.294 0.04 1 373 . 34 PRO CA C 66.358 0.3 1 374 . 34 PRO HA H 4.183 0.04 1 375 . 34 PRO CB C 31.669 0.3 1 376 . 34 PRO HB3 H 2.530 0.04 2 377 . 34 PRO HB2 H 2.079 0.04 2 378 . 34 PRO CG C 28.622 0.3 1 379 . 34 PRO HG3 H 2.273 0.04 2 380 . 34 PRO HG2 H 1.923 0.04 2 381 . 34 PRO CD C 51.591 0.3 1 382 . 34 PRO HD3 H 4.046 0.04 2 383 . 34 PRO HD2 H 3.979 0.04 2 384 . 34 PRO C C 178.144 0.3 1 385 . 35 ASP N N 112.775 0.3 1 386 . 35 ASP H H 8.067 0.04 1 387 . 35 ASP CA C 53.272 0.3 1 388 . 35 ASP HA H 4.843 0.04 1 389 . 35 ASP CB C 39.872 0.3 1 390 . 35 ASP HB3 H 2.830 0.04 1 391 . 35 ASP HB2 H 2.830 0.04 1 392 . 35 ASP C C 176.200 0.3 1 393 . 36 GLY N N 108.708 0.3 1 394 . 36 GLY H H 8.381 0.04 1 395 . 36 GLY CA C 46.201 0.3 1 396 . 36 GLY HA3 H 4.333 0.04 2 397 . 36 GLY HA2 H 3.185 0.04 2 398 . 36 GLY C C 173.236 0.3 1 399 . 37 ARG N N 118.178 0.3 1 400 . 37 ARG H H 7.507 0.04 1 401 . 37 ARG CA C 53.921 0.3 1 402 . 37 ARG HA H 4.892 0.04 1 403 . 37 ARG CB C 31.903 0.3 1 404 . 37 ARG HB3 H 2.018 0.04 2 405 . 37 ARG HB2 H 1.857 0.04 2 406 . 37 ARG CG C 28.153 0.3 1 407 . 37 ARG HG3 H 1.595 0.04 1 408 . 37 ARG HG2 H 1.595 0.04 1 409 . 37 ARG CD C 43.154 0.3 1 410 . 37 ARG HD3 H 3.295 0.04 1 411 . 37 ARG HD2 H 3.295 0.04 1 412 . 37 ARG C C 175.008 0.3 1 413 . 38 VAL N N 118.885 0.3 1 414 . 38 VAL H H 8.594 0.04 1 415 . 38 VAL CA C 61.670 0.3 1 416 . 38 VAL HA H 4.955 0.04 1 417 . 38 VAL CB C 32.606 0.3 1 418 . 38 VAL HB H 2.009 0.04 1 419 . 38 VAL CG2 C 22.762 0.3 1 420 . 38 VAL HG2 H 1.006 0.04 2 421 . 38 VAL CG1 C 22.293 0.3 1 422 . 38 VAL HG1 H 0.622 0.04 2 423 . 38 VAL C C 175.898 0.3 1 424 . 39 ASP N N 126.697 0.3 1 425 . 39 ASP H H 9.269 0.04 1 426 . 39 ASP CA C 52.060 0.3 1 427 . 39 ASP HA H 5.015 0.04 1 428 . 39 ASP CB C 45.966 0.3 1 429 . 39 ASP HB3 H 2.446 0.04 1 430 . 39 ASP HB2 H 2.446 0.04 1 431 . 39 ASP C C 174.387 0.3 1 432 . 40 ASN N N 118.040 0.3 1 433 . 40 ASN H H 8.765 0.04 1 434 . 40 ASN CA C 53.232 0.3 1 435 . 40 ASN HA H 4.324 0.04 1 436 . 40 ASN CB C 36.825 0.3 1 437 . 40 ASN HB3 H 3.084 0.04 2 438 . 40 ASN HB2 H 2.529 0.04 2 439 . 40 ASN ND2 N 112.734 0.3 1 440 . 40 ASN HD21 H 8.018 0.04 2 441 . 40 ASN HD22 H 6.624 0.04 2 442 . 40 ASN C C 173.963 0.3 1 443 . 41 VAL N N 117.772 0.3 1 444 . 41 VAL H H 8.097 0.04 1 445 . 41 VAL CA C 64.248 0.3 1 446 . 41 VAL HA H 4.051 0.04 1 447 . 41 VAL CB C 31.434 0.3 1 448 . 41 VAL HB H 1.914 0.04 1 449 . 41 VAL CG2 C 22.528 0.3 1 450 . 41 VAL HG2 H 0.772 0.04 2 451 . 41 VAL CG1 C 21.826 0.3 1 452 . 41 VAL HG1 H 0.698 0.04 2 453 . 41 VAL C C 177.210 0.3 1 454 . 42 GLN N N 129.444 0.3 1 455 . 42 GLN H H 9.712 0.04 1 456 . 42 GLN CA C 54.404 0.3 1 457 . 42 GLN HA H 4.631 0.04 1 458 . 42 GLN CB C 31.903 0.3 1 459 . 42 GLN HB3 H 2.027 0.04 2 460 . 42 GLN HB2 H 1.886 0.04 2 461 . 42 GLN CG C 33.544 0.3 1 462 . 42 GLN HG3 H 2.247 0.04 2 463 . 42 GLN HG2 H 2.149 0.04 2 464 . 42 GLN C C 174.640 0.3 1 465 . 43 ILE N N 124.977 0.3 1 466 . 43 ILE H H 8.987 0.04 1 467 . 43 ILE CA C 60.967 0.3 1 468 . 43 ILE HA H 4.191 0.04 1 469 . 43 ILE CB C 35.888 0.3 1 470 . 43 ILE HB H 2.171 0.04 1 471 . 43 ILE CG1 C 27.684 0.3 2 472 . 43 ILE HG13 H 1.517 0.04 1 473 . 43 ILE HG12 H 1.389 0.04 1 474 . 43 ILE CD1 C 10.990 0.3 1 475 . 43 ILE HD1 H 0.748 0.04 1 476 . 43 ILE CG2 C 18.074 0.3 1 477 . 43 ILE HG2 H 0.913 0.04 1 478 . 43 ILE C C 176.378 0.3 1 479 . 44 LEU N N 130.812 0.3 1 480 . 44 LEU H H 9.192 0.04 1 481 . 44 LEU CA C 56.514 0.3 1 482 . 44 LEU HA H 4.373 0.04 1 483 . 44 LEU CB C 42.685 0.3 1 484 . 44 LEU HB3 H 1.586 0.04 1 485 . 44 LEU HB2 H 1.586 0.04 1 486 . 44 LEU CG C 26.747 0.3 1 487 . 44 LEU HG H 1.725 0.04 1 488 . 44 LEU CD1 C 26.512 0.3 1 489 . 44 LEU HD1 H 0.914 0.04 2 490 . 44 LEU CD2 C 22.293 0.3 1 491 . 44 LEU HD2 H 0.819 0.04 2 492 . 44 LEU C C 177.926 0.3 1 493 . 45 SER N N 110.824 0.3 1 494 . 45 SER H H 7.762 0.04 1 495 . 45 SER CA C 57.920 0.3 1 496 . 45 SER HA H 4.568 0.04 1 497 . 45 SER CB C 64.466 0.3 1 498 . 45 SER HB3 H 3.859 0.04 2 499 . 45 SER HB2 H 3.797 0.04 2 500 . 45 SER C C 172.186 0.3 1 501 . 46 ALA N N 127.029 0.3 1 502 . 46 ALA H H 8.424 0.04 1 503 . 46 ALA CA C 52.203 0.3 1 504 . 46 ALA HA H 5.156 0.04 1 505 . 46 ALA CB C 22.527 0.3 1 506 . 46 ALA HB H 1.496 0.04 1 507 . 47 LYS N N 122.949 0.3 1 508 . 47 LYS H H 8.522 0.04 1 509 . 47 LYS CA C 56.513 0.3 1 510 . 47 LYS HA H 4.304 0.04 1 511 . 47 LYS CB C 36.356 0.3 1 512 . 47 LYS HB3 H 1.884 0.04 2 513 . 47 LYS HB2 H 1.828 0.04 2 514 . 48 PRO CA C 63.006 0.3 1 515 . 48 PRO HA H 4.895 0.04 1 516 . 48 PRO CB C 34.481 0.3 1 517 . 48 PRO HB3 H 2.552 0.04 2 518 . 48 PRO HB2 H 2.028 0.04 2 519 . 48 PRO CG C 25.809 0.3 1 520 . 48 PRO HG3 H 2.017 0.04 2 521 . 48 PRO HG2 H 1.778 0.04 2 522 . 48 PRO CD C 50.654 0.3 1 523 . 48 PRO HD3 H 3.946 0.04 2 524 . 48 PRO HD2 H 3.716 0.04 2 525 . 48 PRO C C 175.498 0.3 1 526 . 49 ALA N N 122.978 0.3 1 527 . 49 ALA H H 8.561 0.04 1 528 . 49 ALA CA C 52.529 0.3 1 529 . 49 ALA HA H 4.116 0.04 1 530 . 49 ALA CB C 20.184 0.3 1 531 . 49 ALA HB H 1.474 0.04 1 532 . 49 ALA C C 177.497 0.3 1 533 . 50 ASN N N 117.870 0.3 1 534 . 50 ASN H H 10.033 0.04 1 535 . 50 ASN CA C 54.479 0.3 1 536 . 50 ASN HA H 4.411 0.04 1 537 . 50 ASN CB C 36.538 0.3 1 538 . 50 ASN HB3 H 2.932 0.04 1 539 . 50 ASN HB2 H 2.932 0.04 1 540 . 50 ASN ND2 N 114.265 0.3 1 541 . 50 ASN HD21 H 7.587 0.04 2 542 . 50 ASN HD22 H 6.962 0.04 2 543 . 51 MET N N 117.835 0.3 1 544 . 51 MET H H 8.387 0.04 1 545 . 51 MET CA C 56.982 0.3 1 546 . 51 MET HA H 4.420 0.04 1 547 . 51 MET CB C 34.481 0.3 1 548 . 51 MET HB3 H 1.338 0.04 2 549 . 51 MET HB2 H 0.907 0.04 2 550 . 51 MET CG C 31.669 0.3 1 551 . 51 MET HG3 H 1.475 0.04 2 552 . 51 MET HG2 H 1.104 0.04 2 553 . 51 MET CE C 16.668 0.3 1 554 . 51 MET HE H 1.787 0.04 1 555 . 51 MET C C 175.773 0.3 1 556 . 52 PHE N N 117.081 0.3 1 557 . 52 PHE H H 9.010 0.04 1 558 . 52 PHE CA C 58.389 0.3 1 559 . 52 PHE HA H 4.399 0.04 1 560 . 52 PHE CB C 41.747 0.3 1 561 . 52 PHE HB3 H 2.748 0.04 2 562 . 52 PHE HB2 H 2.297 0.04 2 563 . 52 PHE HD1 H 6.168 0.04 1 564 . 52 PHE HE1 H 6.586 0.04 1 565 . 52 PHE HZ H 6.852 0.04 1 566 . 52 PHE HE2 H 6.586 0.04 1 567 . 52 PHE HD2 H 6.168 0.04 1 568 . 52 PHE C C 176.172 0.3 1 569 . 53 GLU N N 120.311 0.3 1 570 . 53 GLU H H 10.046 0.04 1 571 . 53 GLU CA C 63.513 0.3 1 572 . 53 GLU HA H 3.507 0.04 1 573 . 53 GLU CB C 28.856 0.3 1 574 . 53 GLU HB3 H 2.178 0.04 2 575 . 53 GLU HB2 H 1.836 0.04 2 576 . 53 GLU CG C 37.947 0.3 1 577 . 53 GLU HG3 H 2.770 0.04 2 578 . 53 GLU HG2 H 2.048 0.04 2 579 . 54 ARG N N 118.175 0.3 1 580 . 54 ARG H H 8.374 0.04 1 581 . 54 ARG CA C 59.795 0.3 1 582 . 54 ARG HA H 3.900 0.04 1 583 . 54 ARG CB C 29.793 0.3 1 584 . 54 ARG HB3 H 1.852 0.04 2 585 . 54 ARG HB2 H 1.826 0.04 2 586 . 54 ARG CG C 27.215 0.3 1 587 . 54 ARG HG3 H 1.654 0.04 2 588 . 54 ARG HG2 H 1.541 0.04 2 589 . 54 ARG CD C 43.163 0.3 1 590 . 54 ARG HD3 H 3.204 0.04 1 591 . 54 ARG HD2 H 3.204 0.04 1 592 . 55 GLU N N 118.686 0.3 1 593 . 55 GLU H H 8.336 0.04 1 594 . 55 GLU CA C 59.326 0.3 1 595 . 55 GLU HA H 4.314 0.04 1 596 . 55 GLU CB C 28.387 0.3 1 597 . 55 GLU HB3 H 2.485 0.04 2 598 . 55 GLU HB2 H 2.138 0.04 2 599 . 55 GLU CG C 36.825 0.3 1 600 . 55 GLU HG3 H 2.639 0.04 2 601 . 55 GLU HG2 H 2.384 0.04 2 602 . 56 VAL N N 120.882 0.3 1 603 . 56 VAL H H 8.267 0.04 1 604 . 56 VAL CA C 68.467 0.3 1 605 . 56 VAL HA H 3.453 0.04 1 606 . 56 VAL CB C 31.669 0.3 1 607 . 56 VAL HB H 2.277 0.04 1 608 . 56 VAL CG2 C 24.403 0.3 1 609 . 56 VAL HG2 H 1.263 0.04 2 610 . 56 VAL CG1 C 22.293 0.3 1 611 . 56 VAL HG1 H 0.788 0.04 2 612 . 56 VAL C C 176.615 0.3 1 613 . 57 LYS N N 118.756 0.3 1 614 . 57 LYS H H 8.216 0.04 1 615 . 57 LYS CA C 61.201 0.3 1 616 . 57 LYS HA H 3.614 0.04 1 617 . 57 LYS CB C 32.138 0.3 1 618 . 57 LYS HB3 H 1.800 0.04 1 619 . 57 LYS HB2 H 1.800 0.04 1 620 . 57 LYS CG C 26.747 0.3 1 621 . 57 LYS HG3 H 1.617 0.04 2 622 . 57 LYS HG2 H 1.187 0.04 2 623 . 57 LYS CD C 29.794 0.3 1 624 . 57 LYS HD3 H 1.619 0.04 1 625 . 57 LYS HD2 H 1.619 0.04 1 626 . 57 LYS CE C 41.982 0.3 1 627 . 57 LYS HE3 H 2.779 0.04 1 628 . 57 LYS HE2 H 2.779 0.04 1 629 . 57 LYS C C 179.278 0.3 1 630 . 58 ASN N N 116.370 0.3 1 631 . 58 ASN H H 8.443 0.04 1 632 . 58 ASN CA C 55.576 0.3 1 633 . 58 ASN HA H 4.342 0.04 1 634 . 58 ASN CB C 37.997 0.3 1 635 . 58 ASN HB3 H 2.867 0.04 2 636 . 58 ASN HB2 H 2.822 0.04 2 637 . 58 ASN ND2 N 111.204 0.3 1 638 . 58 ASN HD21 H 7.607 0.04 2 639 . 58 ASN HD22 H 6.833 0.04 2 640 . 58 ASN C C 177.989 0.3 1 641 . 59 ALA N N 121.403 0.3 1 642 . 59 ALA H H 7.625 0.04 1 643 . 59 ALA CA C 54.873 0.3 1 644 . 59 ALA HA H 4.115 0.04 1 645 . 59 ALA CB C 18.074 0.3 1 646 . 59 ALA HB H 1.422 0.04 1 647 . 59 ALA C C 179.710 0.3 1 648 . 60 MET N N 114.673 0.3 1 649 . 60 MET H H 7.661 0.04 1 650 . 60 MET CA C 58.623 0.3 1 651 . 60 MET HA H 1.981 0.04 1 652 . 60 MET CB C 33.309 0.3 1 653 . 60 MET HB3 H 1.285 0.04 2 654 . 60 MET HB2 H 1.158 0.04 2 655 . 60 MET CG C 31.200 0.3 1 656 . 60 MET HG3 H -0.302 0.04 2 657 . 60 MET HG2 H 1.905 0.04 2 658 . 60 MET CE C 17.606 0.3 1 659 . 60 MET HE H 0.961 0.04 1 660 . 60 MET C C 177.957 0.3 1 661 . 61 ARG N N 115.896 0.3 1 662 . 61 ARG H H 7.124 0.04 1 663 . 61 ARG CA C 58.623 0.3 1 664 . 61 ARG HA H 4.185 0.04 1 665 . 61 ARG CB C 30.497 0.3 1 666 . 61 ARG HB3 H 1.923 0.04 1 667 . 61 ARG HB2 H 1.923 0.04 1 668 . 61 ARG CG C 27.684 0.3 1 669 . 61 ARG HG3 H 1.776 0.04 2 670 . 61 ARG HG2 H 1.883 0.04 2 671 . 61 ARG CD C 43.502 0.3 1 672 . 61 ARG HD3 H 3.261 0.04 1 673 . 61 ARG HD2 H 3.261 0.04 1 674 . 61 ARG C C 177.596 0.3 1 675 . 62 ARG N N 114.931 0.3 1 676 . 62 ARG H H 7.605 0.04 1 677 . 62 ARG CA C 55.576 0.3 1 678 . 62 ARG HA H 4.533 0.04 1 679 . 62 ARG CB C 30.965 0.3 1 680 . 62 ARG HB3 H 2.210 0.04 2 681 . 62 ARG HB2 H 2.033 0.04 2 682 . 62 ARG CG C 27.684 0.3 1 683 . 62 ARG HG3 H 1.781 0.04 2 684 . 62 ARG HG2 H 1.673 0.04 2 685 . 62 ARG CD C 43.622 0.3 1 686 . 62 ARG HD3 H 3.235 0.04 1 687 . 62 ARG HD2 H 3.235 0.04 1 688 . 62 ARG C C 177.182 0.3 1 689 . 63 TRP N N 122.223 0.3 1 690 . 63 TRP H H 7.717 0.04 1 691 . 63 TRP CA C 57.451 0.3 1 692 . 63 TRP HA H 5.075 0.04 1 693 . 63 TRP CB C 30.497 0.3 1 694 . 63 TRP HB3 H 3.616 0.04 2 695 . 63 TRP HB2 H 3.099 0.04 2 696 . 63 TRP HD1 H 7.233 0.04 1 697 . 63 TRP NE1 N 128.451 0.3 1 698 . 63 TRP HE1 H 10.599 0.04 3 699 . 63 TRP HZ2 H 7.483 0.04 3 700 . 63 TRP HH2 H 7.087 0.04 1 701 . 63 TRP HZ3 H 6.844 0.04 3 702 . 63 TRP HE3 H 7.377 0.04 3 703 . 63 TRP C C 176.688 0.3 1 704 . 64 ARG N N 119.735 0.3 1 705 . 64 ARG H H 9.158 0.04 1 706 . 64 ARG CA C 54.404 0.3 1 707 . 64 ARG HA H 5.244 0.04 1 708 . 64 ARG CB C 34.013 0.3 1 709 . 64 ARG HB3 H 2.002 0.04 2 710 . 64 ARG HB2 H 1.844 0.04 2 711 . 64 ARG CG C 26.981 0.3 1 712 . 64 ARG HG3 H 1.837 0.04 1 713 . 64 ARG HG2 H 1.837 0.04 1 714 . 64 ARG CD C 42.919 0.3 1 715 . 64 ARG HD3 H 3.362 0.04 2 716 . 64 ARG HD2 H 3.400 0.04 2 717 . 64 ARG C C 174.574 0.3 1 718 . 65 TYR N N 126.855 0.3 1 719 . 65 TYR H H 9.753 0.04 1 720 . 65 TYR CA C 56.547 0.3 1 721 . 65 TYR HA H 4.775 0.04 1 722 . 65 TYR CB C 41.982 0.3 1 723 . 65 TYR HB3 H 3.409 0.04 2 724 . 65 TYR HB2 H 2.568 0.04 2 725 . 65 TYR HD1 H 6.903 0.04 1 726 . 65 TYR HE1 H 6.697 0.04 1 727 . 65 TYR HE2 H 6.697 0.04 1 728 . 65 TYR HD2 H 6.903 0.04 1 729 . 65 TYR C C 174.757 0.3 1 730 . 66 GLU N N 121.770 0.3 1 731 . 66 GLU H H 9.015 0.04 1 732 . 66 GLU CA C 55.536 0.3 1 733 . 66 GLU HA H 4.345 0.04 1 734 . 66 GLU CB C 30.965 0.3 1 735 . 66 GLU HB3 H 2.026 0.04 2 736 . 66 GLU HB2 H 2.108 0.04 2 737 . 66 GLU CG C 36.122 0.3 1 738 . 66 GLU HG3 H 2.465 0.04 2 739 . 66 GLU HG2 H 2.410 0.04 2 740 . 67 PRO CA C 63.076 0.3 1 741 . 67 PRO HA H 4.325 0.04 1 742 . 67 PRO CB C 32.606 0.3 1 743 . 67 PRO HB3 H 2.271 0.04 2 744 . 67 PRO HB2 H 2.062 0.04 2 745 . 67 PRO CG C 27.684 0.3 1 746 . 67 PRO HG3 H 2.108 0.04 2 747 . 67 PRO HG2 H 2.020 0.04 2 748 . 67 PRO CD C 51.591 0.3 1 749 . 67 PRO HD3 H 3.786 0.04 2 750 . 67 PRO HD2 H 4.024 0.04 2 751 . 67 PRO C C 176.540 0.3 1 752 . 68 GLY N N 108.377 0.3 1 753 . 68 GLY H H 9.076 0.04 1 754 . 68 GLY CA C 45.498 0.3 1 755 . 68 GLY HA3 H 4.188 0.04 2 756 . 68 GLY HA2 H 3.878 0.04 2 757 . 68 GLY C C 174.177 0.3 1 758 . 69 LYS N N 121.063 0.3 1 759 . 69 LYS H H 8.414 0.04 1 760 . 69 LYS CA C 54.013 0.3 1 761 . 69 LYS HA H 4.761 0.04 1 762 . 69 LYS CB C 34.247 0.3 1 763 . 69 LYS HB3 H 1.685 0.04 2 764 . 69 LYS HB2 H 1.746 0.04 2 765 . 69 LYS CG C 25.106 0.3 1 766 . 69 LYS HG3 H 1.263 0.04 1 767 . 69 LYS HG2 H 1.263 0.04 1 768 . 69 LYS CD C 29.794 0.3 1 769 . 69 LYS HD3 H 1.704 0.04 2 770 . 69 LYS HD2 H 1.557 0.04 2 771 . 69 LYS CE C 42.685 0.3 1 772 . 69 LYS HE3 H 2.967 0.04 1 773 . 69 LYS HE2 H 2.967 0.04 1 774 . 70 PRO CA C 62.762 0.3 1 775 . 70 PRO HA H 4.216 0.04 1 776 . 70 PRO CB C 34.013 0.3 1 777 . 70 PRO HB3 H 2.132 0.04 2 778 . 70 PRO HB2 H 1.644 0.04 2 779 . 70 PRO CG C 26.960 0.3 1 780 . 70 PRO HG3 H 1.949 0.04 1 781 . 70 PRO HG2 H 1.949 0.04 1 782 . 70 PRO CD C 50.213 0.3 1 783 . 70 PRO HD3 H 3.194 0.04 2 784 . 70 PRO HD2 H 3.677 0.04 2 785 . 70 PRO C C 176.871 0.3 1 786 . 71 GLY N N 104.232 0.3 1 787 . 71 GLY H H 8.322 0.04 1 788 . 71 GLY CA C 46.201 0.3 1 789 . 71 GLY HA3 H 4.327 0.04 2 790 . 71 GLY HA2 H 3.611 0.04 2 791 . 71 GLY C C 171.393 0.3 1 792 . 72 SER N N 116.135 0.3 1 793 . 72 SER H H 8.587 0.04 1 794 . 72 SER CA C 56.279 0.3 1 795 . 72 SER HA H 5.193 0.04 1 796 . 72 SER CB C 65.186 0.3 1 797 . 72 SER HB3 H 3.673 0.04 1 798 . 72 SER HB2 H 3.673 0.04 1 799 . 72 SER C C 174.786 0.3 1 800 . 73 GLY N N 114.775 0.3 1 801 . 73 GLY H H 8.897 0.04 1 802 . 73 GLY CA C 47.607 0.3 1 803 . 73 GLY HA3 H 3.707 0.04 2 804 . 73 GLY HA2 H 3.508 0.04 2 805 . 73 GLY C C 174.539 0.3 1 806 . 74 ILE N N 124.184 0.3 1 807 . 74 ILE H H 8.655 0.04 1 808 . 74 ILE CA C 61.201 0.3 1 809 . 74 ILE HA H 3.580 0.04 1 810 . 74 ILE CB C 36.591 0.3 1 811 . 74 ILE HB H 0.403 0.04 1 812 . 74 ILE CG1 C 28.387 0.3 2 813 . 74 ILE HG13 H 0.938 0.04 1 814 . 74 ILE HG12 H 0.938 0.04 1 815 . 74 ILE CD1 C 12.918 0.3 1 816 . 74 ILE HD1 H 0.520 0.04 1 817 . 74 ILE CG2 C 19.949 0.3 1 818 . 74 ILE HG2 H 0.612 0.04 1 819 . 74 ILE C C 174.298 0.3 1 820 . 75 VAL N N 123.396 0.3 1 821 . 75 VAL H H 7.839 0.04 1 822 . 75 VAL CA C 60.498 0.3 1 823 . 75 VAL HA H 5.472 0.04 1 824 . 75 VAL CB C 34.716 0.3 1 825 . 75 VAL HB H 1.848 0.04 1 826 . 75 VAL CG2 C 21.590 0.3 1 827 . 75 VAL HG2 H 0.877 0.04 1 828 . 75 VAL CG1 C 21.482 0.3 1 829 . 75 VAL HG1 H 0.877 0.04 1 830 . 75 VAL C C 177.497 0.3 1 831 . 76 VAL N N 123.054 0.3 1 832 . 76 VAL H H 9.083 0.04 1 833 . 76 VAL CA C 59.561 0.3 1 834 . 76 VAL HA H 4.893 0.04 1 835 . 76 VAL CB C 36.591 0.3 1 836 . 76 VAL HB H 2.270 0.04 1 837 . 76 VAL CG2 C 22.005 0.3 1 838 . 76 VAL HG2 H 1.210 0.04 1 839 . 76 VAL CG1 C 22.059 0.3 1 840 . 76 VAL HG1 H 1.210 0.04 1 841 . 76 VAL C C 172.830 0.3 1 842 . 77 ASN N N 122.359 0.3 1 843 . 77 ASN H H 8.895 0.04 1 844 . 77 ASN CA C 52.060 0.3 1 845 . 77 ASN HA H 5.632 0.04 1 846 . 77 ASN CB C 42.216 0.3 1 847 . 77 ASN HB3 H 2.684 0.04 2 848 . 77 ASN HB2 H 2.597 0.04 2 849 . 77 ASN ND2 N 111.714 0.3 1 850 . 77 ASN HD21 H 7.446 0.04 2 851 . 77 ASN HD22 H 6.648 0.04 2 852 . 77 ASN C C 173.773 0.3 1 853 . 78 ILE N N 123.806 0.3 1 854 . 78 ILE H H 9.516 0.04 1 855 . 78 ILE CA C 60.148 0.3 1 856 . 78 ILE HA H 4.806 0.04 1 857 . 78 ILE CB C 39.169 0.3 1 858 . 78 ILE HB H 1.870 0.04 1 859 . 78 ILE CG1 C 28.387 0.3 2 860 . 78 ILE HG13 H 1.695 0.04 1 861 . 78 ILE HG12 H 1.175 0.04 1 862 . 78 ILE CD1 C 14.793 0.3 1 863 . 78 ILE HD1 H 0.956 0.04 1 864 . 78 ILE CG2 C 18.777 0.3 1 865 . 78 ILE HG2 H 0.415 0.04 1 866 . 78 ILE C C 174.294 0.3 1 867 . 79 LEU N N 127.550 0.3 1 868 . 79 LEU H H 9.002 0.04 1 869 . 79 LEU CA C 53.935 0.3 1 870 . 79 LEU HA H 4.869 0.04 1 871 . 79 LEU CB C 43.622 0.3 1 872 . 79 LEU HB3 H 1.540 0.04 1 873 . 79 LEU HB2 H 1.540 0.04 1 874 . 79 LEU CG C 28.387 0.3 1 875 . 79 LEU HG H 1.532 0.04 1 876 . 79 LEU CD1 C 24.637 0.3 1 877 . 79 LEU HD1 H 0.816 0.04 1 878 . 79 LEU CD2 C 24.637 0.3 1 879 . 79 LEU HD2 H 0.816 0.04 1 880 . 79 LEU C C 175.117 0.3 1 881 . 80 PHE N N 122.234 0.3 1 882 . 80 PHE H H 8.698 0.04 1 883 . 80 PHE CA C 56.748 0.3 1 884 . 80 PHE HA H 4.461 0.04 1 885 . 80 PHE CB C 39.169 0.3 1 886 . 80 PHE HB3 H 2.391 0.04 2 887 . 80 PHE HB2 H 1.945 0.04 2 888 . 80 PHE HD1 H 6.247 0.04 1 889 . 80 PHE HE1 H 7.035 0.04 1 890 . 80 PHE HZ H 6.797 0.04 1 891 . 80 PHE HE2 H 7.035 0.04 1 892 . 80 PHE HD2 H 6.247 0.04 1 893 . 81 LYS N N 122.234 0.3 1 894 . 81 LYS H H 8.698 0.04 1 895 . 81 LYS CA C 55.721 0.3 1 896 . 81 LYS HA H 4.767 0.04 1 897 . 81 LYS CB C 34.013 0.3 1 898 . 81 LYS HB3 H 1.926 0.04 1 899 . 81 LYS HB2 H 1.926 0.04 1 900 . 81 LYS CG C 25.575 0.3 1 901 . 81 LYS HG3 H 1.357 0.04 2 902 . 81 LYS HG2 H 1.271 0.04 2 903 . 81 LYS CD C 28.856 0.3 1 904 . 81 LYS HD3 H 1.578 0.04 1 905 . 81 LYS HD2 H 1.578 0.04 1 906 . 81 LYS CE C 42.451 0.3 1 907 . 81 LYS HE3 H 2.804 0.04 1 908 . 81 LYS HE2 H 2.804 0.04 1 909 . 81 LYS C C 178.814 0.3 1 910 . 82 ILE N N 120.026 0.3 1 911 . 82 ILE H H 8.988 0.04 1 912 . 82 ILE CA C 63.076 0.3 1 913 . 82 ILE HA H 3.998 0.04 1 914 . 82 ILE CB C 38.935 0.3 1 915 . 82 ILE HB H 1.853 0.04 1 916 . 82 ILE CG1 C 28.856 0.3 2 917 . 82 ILE HG13 H 1.426 0.04 1 918 . 82 ILE HG12 H 1.263 0.04 1 919 . 82 ILE CD1 C 14.090 0.3 1 920 . 82 ILE HD1 H 0.896 0.04 1 921 . 82 ILE CG2 C 17.372 0.3 1 922 . 82 ILE HG2 H 0.912 0.04 1 923 . 82 ILE C C 175.783 0.3 1 924 . 83 ASN N N 117.325 0.3 1 925 . 83 ASN H H 7.603 0.04 1 926 . 83 ASN CA C 52.295 0.3 1 927 . 83 ASN HA H 4.606 0.04 1 928 . 83 ASN CB C 37.294 0.3 1 929 . 83 ASN HB3 H 3.277 0.04 2 930 . 83 ASN HB2 H 2.838 0.04 2 931 . 83 ASN ND2 N 111.034 0.3 1 932 . 83 ASN HD21 H 7.707 0.04 2 933 . 83 ASN HD22 H 6.869 0.04 2 934 . 83 ASN C C 176.153 0.3 1 935 . 84 GLY N N 107.768 0.3 1 936 . 84 GLY H H 8.309 0.04 1 937 . 84 GLY CA C 45.498 0.3 1 938 . 84 GLY HA3 H 3.966 0.04 2 939 . 84 GLY HA2 H 2.987 0.04 2 940 . 84 GLY C C 174.037 0.3 1 941 . 85 THR N N 110.993 0.3 1 942 . 85 THR H H 7.297 0.04 1 943 . 85 THR CA C 60.498 0.3 1 944 . 85 THR HA H 4.752 0.04 1 945 . 85 THR CB C 71.748 0.3 1 946 . 85 THR HB H 4.325 0.04 1 947 . 85 THR CG2 C 21.590 0.3 1 948 . 85 THR HG2 H 1.115 0.04 1 949 . 85 THR C C 172.904 0.3 1 950 . 86 THR N N 110.691 0.3 1 951 . 86 THR H H 8.092 0.04 1 952 . 86 THR CA C 59.561 0.3 1 953 . 86 THR HA H 5.315 0.04 1 954 . 86 THR CB C 71.983 0.3 1 955 . 86 THR HB H 3.622 0.04 1 956 . 86 THR CG2 C 22.996 0.3 1 957 . 86 THR HG2 H 0.692 0.04 1 958 . 86 THR C C 174.304 0.3 1 959 . 87 GLU N N 120.864 0.3 1 960 . 87 GLU H H 8.559 0.04 1 961 . 87 GLU CA C 55.342 0.3 1 962 . 87 GLU HA H 4.594 0.04 1 963 . 87 GLU CB C 34.481 0.3 1 964 . 87 GLU HB3 H 1.867 0.04 1 965 . 87 GLU HB2 H 1.867 0.04 1 966 . 87 GLU CG C 36.356 0.3 1 967 . 87 GLU HG3 H 2.039 0.04 2 968 . 87 GLU HG2 H 2.200 0.04 2 969 . 87 GLU C C 173.984 0.3 1 970 . 88 ILE N N 124.997 0.3 1 971 . 88 ILE H H 8.707 0.04 1 972 . 88 ILE CA C 61.201 0.3 1 973 . 88 ILE HA H 4.512 0.04 1 974 . 88 ILE CB C 39.638 0.3 1 975 . 88 ILE HB H 1.628 0.04 1 976 . 88 ILE CG1 C 27.684 0.3 2 977 . 88 ILE HG13 H 0.903 0.04 1 978 . 88 ILE HG12 H 1.637 0.04 1 979 . 88 ILE CD1 C 15.262 0.3 1 980 . 88 ILE HD1 H 0.712 0.04 1 981 . 88 ILE CG2 C 18.308 0.3 1 982 . 88 ILE HG2 H 0.774 0.04 1 983 . 88 ILE C C 175.208 0.3 1 984 . 89 GLN N N 132.685 0.3 1 985 . 89 GLN H H 9.202 0.04 1 986 . 89 GLN CA C 57.686 0.3 1 987 . 89 GLN HA H 4.424 0.04 1 988 . 89 GLN CB C 31.434 0.3 1 989 . 89 GLN HB3 H 2.138 0.04 2 990 . 89 GLN HB2 H 2.025 0.04 2 991 . 89 GLN CG C 34.247 0.3 1 992 . 89 GLN HG3 H 2.300 0.04 2 993 . 89 GLN HG2 H 2.246 0.04 2 994 . 89 GLN NE2 N 111.544 0.3 1 995 . 89 GLN HE21 H 7.532 0.04 2 996 . 89 GLN HE22 H 6.715 0.04 2 997 . 89 GLN C C 180.398 0.3 1 stop_ save_