data_17029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C assignments for the potential GTPase binding domain of dictyostelium discoideum Fomin C ; _BMRB_accession_number 17029 _BMRB_flat_file_name bmr17029.str _Entry_type original _Submission_date 2010-06-30 _Accession_date 2010-06-30 _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 Dames Sonja A. . 2 Schoenichen Andre . . 3 Stephan Grzesiek . . 4 Geyer Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 658 "13C chemical shifts" 482 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-28 original author . stop_ _Original_release_date 2011-10-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, Dynamics, Lipid Binding, and Physiological Relevance of the Putative GTPase-binding Domain of Dictyostelium Formin C.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21846933 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dames Sonja A. . 2 Junemann Alexander . . 3 Sass Hans J. . 4 Schonichen Andre . . 5 Stopschinski Barbara E. . 6 Grzesiek Stephan . . 7 Faix Jan . . 8 Geyer Matthias . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 36907 _Page_last 36920 _Year 2011 _Details . loop_ _Keyword 'dictyostelium discoideum' 'formin C' 'GTPase-binding domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Formin C potential GTPase binding domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'formin C' $formin_C stop_ _System_molecular_weight 12057.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_formin_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common formin_C _Molecular_mass 12057.7 _Mol_thiol_state 'not present' loop_ _Biological_function 'Dictyostelium discodium Formin-C: role for fruiting body formation/ cell movement during multicellular stages of the slime mold' 'Formins general: nucleation/formation of actin filaments' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GAHMGGSMKIRVELINGNEH RTSSTPQQPQQNPSVSHIFD GETAVKDHIKVLLTHFKIPV DKVSSYALQNPFTLAYVEDS FLTPERLVEAEKSYFILRMK PHAIADR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 HIS 4 MET 5 GLY 6 GLY 7 SER 8 MET 9 LYS 10 ILE 11 ARG 12 VAL 13 GLU 14 LEU 15 ILE 16 ASN 17 GLY 18 ASN 19 GLU 20 HIS 21 ARG 22 THR 23 SER 24 SER 25 THR 26 PRO 27 GLN 28 GLN 29 PRO 30 GLN 31 GLN 32 ASN 33 PRO 34 SER 35 VAL 36 SER 37 HIS 38 ILE 39 PHE 40 ASP 41 GLY 42 GLU 43 THR 44 ALA 45 VAL 46 LYS 47 ASP 48 HIS 49 ILE 50 LYS 51 VAL 52 LEU 53 LEU 54 THR 55 HIS 56 PHE 57 LYS 58 ILE 59 PRO 60 VAL 61 ASP 62 LYS 63 VAL 64 SER 65 SER 66 TYR 67 ALA 68 LEU 69 GLN 70 ASN 71 PRO 72 PHE 73 THR 74 LEU 75 ALA 76 TYR 77 VAL 78 GLU 79 ASP 80 SER 81 PHE 82 LEU 83 THR 84 PRO 85 GLU 86 ARG 87 LEU 88 VAL 89 GLU 90 ALA 91 GLU 92 LYS 93 SER 94 TYR 95 PHE 96 ILE 97 LEU 98 ARG 99 MET 100 LYS 101 PRO 102 HIS 103 ALA 104 ILE 105 ALA 106 ASP 107 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2L1A "Solution Nmr Structure Of The N-Terminal Gtpase-Like Domain Of Dictyostelium Discoideum Fomin C" 100.00 107 100.00 100.00 1.56e-72 DBJ BAC16798 "formin homology protein C [Dictyostelium discoideum]" 93.46 1158 100.00 100.00 6.52e-61 GB EAL63715 "actin binding protein [Dictyostelium discoideum AX4]" 93.46 1158 100.00 100.00 6.79e-61 REF XP_637272 "actin binding protein [Dictyostelium discoideum AX4]" 93.46 1158 100.00 100.00 6.79e-61 SP Q54KF1 "RecName: Full=Formin-C" 93.46 1158 100.00 100.00 6.79e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $formin_C 'Dictyostelium discoideum' 44689 Eukaryota . Dictyostelium discoideum 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 $formin_C 'recombinant technology' . Escherichia coli . 'pGEX-4T1 tev' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $formin_C 1.0 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $formin_C 0.8 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $formin_C 0.8 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; pH 6.5 For the measurement of resdiual dipolar couplings. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $formin_C 0.8 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.2 '% v/v' 'natural abundance' C12E5 8.6 '% w/v' 'natural abundance' hexanol 2 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CCONH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH-TOCSY' _Sample_label $sample_2 save_ save_3D_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HACAHB-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB-COSY' _Sample_label $sample_2 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_13C-{13CO}-1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-{13CO}-1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_13C-{15N}-1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-{15N}-1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC-IPAP_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-IPAP' _Sample_label $sample_4 save_ save_3D_HN(CO)CA_Jcaha_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA_Jcaha' _Sample_label $sample_4 save_ save_3D_HN(CO)CA_Jcacb_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA_Jcacb' _Sample_label $sample_4 save_ save_{1H}-15N-NOE_20 _Saveframe_category NMR_applied_experiment _Experiment_name {1H}-15N-NOE _Sample_label $sample_1 save_ save_15N-T1_21 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T1 _Sample_label $sample_1 save_ save_15N-T2_22 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T2 _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 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' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 4.821 internal indirect . . . 0.251449530 water H 1 protons ppm 4.821 internal direct . . . 1.000000000 water N 15 protons ppm 4.821 internal 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_assignments_forC_3l _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D CCONH-TOCSY' '3D CBCANH' '3D HNHA' '3D HCCH-TOCSY' '3D HNHB' '3D HACAHB-COSY' '3D HNCO' '2D 13C-{13CO}-1H-13C HSQC' '2D 13C-{15N}-1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'formin C' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.791 0.01 2 2 1 1 GLY CA C 43.230 0.15 1 3 2 2 ALA H H 8.612 0.01 1 4 2 2 ALA HA H 4.255 0.01 1 5 2 2 ALA HB H 1.279 0.01 1 6 2 2 ALA C C 177.477 0.15 1 7 2 2 ALA CA C 52.442 0.15 1 8 2 2 ALA CB C 19.393 0.15 1 9 2 2 ALA N N 123.560 0.05 1 10 3 3 HIS H H 8.600 0.01 1 11 3 3 HIS HA H 4.635 0.01 1 12 3 3 HIS HB2 H 3.102 0.01 2 13 3 3 HIS HD2 H 7.131 0.01 1 14 3 3 HIS C C 175.002 0.15 1 15 3 3 HIS CA C 55.707 0.15 1 16 3 3 HIS CB C 29.685 0.15 1 17 3 3 HIS CD2 C 120.041 0.15 1 18 3 3 HIS N N 118.893 0.05 1 19 4 4 MET H H 8.554 0.01 1 20 4 4 MET HA H 4.475 0.01 1 21 4 4 MET HB2 H 2.077 0.01 1 22 4 4 MET HB3 H 1.959 0.01 1 23 4 4 MET HE H 2.048 0.01 1 24 4 4 MET HG2 H 2.551 0.01 2 25 4 4 MET HG3 H 2.463 0.01 2 26 4 4 MET C C 176.647 0.15 1 27 4 4 MET CA C 55.444 0.15 1 28 4 4 MET CB C 32.718 0.15 1 29 4 4 MET CE C 16.884 0.15 1 30 4 4 MET CG C 31.879 0.15 1 31 4 4 MET N N 122.648 0.05 1 32 5 5 GLY H H 8.560 0.01 1 33 5 5 GLY HA2 H 3.968 0.01 2 34 5 5 GLY HA3 H 3.968 0.01 2 35 5 5 GLY C C 174.388 0.15 1 36 5 5 GLY CA C 45.467 0.15 1 37 5 5 GLY N N 110.671 0.05 1 38 6 6 GLY H H 8.374 0.01 1 39 6 6 GLY HA2 H 3.997 0.01 2 40 6 6 GLY HA3 H 3.997 0.01 2 41 6 6 GLY C C 173.572 0.15 1 42 6 6 GLY CA C 45.234 0.15 1 43 6 6 GLY N N 109.024 0.05 1 44 7 7 SER H H 8.032 0.01 1 45 7 7 SER HA H 4.992 0.01 1 46 7 7 SER HB2 H 3.765 0.01 2 47 7 7 SER HB3 H 3.765 0.01 2 48 7 7 SER C C 174.159 0.15 1 49 7 7 SER CA C 57.740 0.15 1 50 7 7 SER CB C 64.698 0.15 1 51 7 7 SER N N 114.947 0.05 1 52 8 8 MET H H 8.633 0.01 1 53 8 8 MET HA H 4.691 0.01 1 54 8 8 MET HB2 H 1.923 0.01 1 55 8 8 MET HB3 H 1.820 0.01 1 56 8 8 MET HE H 1.921 0.01 1 57 8 8 MET HG2 H 2.403 0.01 2 58 8 8 MET HG3 H 2.383 0.01 2 59 8 8 MET C C 173.784 0.15 1 60 8 8 MET CA C 55.039 0.15 1 61 8 8 MET CB C 35.907 0.15 1 62 8 8 MET CE C 17.999 0.15 1 63 8 8 MET CG C 32.344 0.15 1 64 8 8 MET N N 120.535 0.05 1 65 9 9 LYS H H 8.663 0.01 1 66 9 9 LYS HA H 4.618 0.01 1 67 9 9 LYS HB2 H 1.566 0.01 1 68 9 9 LYS HB3 H 1.738 0.01 1 69 9 9 LYS HD2 H 1.606 0.01 2 70 9 9 LYS HD3 H 1.606 0.01 2 71 9 9 LYS HE2 H 2.872 0.01 2 72 9 9 LYS HE3 H 2.872 0.01 2 73 9 9 LYS HG2 H 1.153 0.01 2 74 9 9 LYS HG3 H 1.153 0.01 2 75 9 9 LYS C C 175.564 0.15 1 76 9 9 LYS CA C 56.495 0.15 1 77 9 9 LYS CB C 32.773 0.15 1 78 9 9 LYS CD C 29.461 0.15 1 79 9 9 LYS CE C 41.675 0.15 1 80 9 9 LYS CG C 25.347 0.15 1 81 9 9 LYS N N 125.968 0.05 1 82 10 10 ILE H H 9.144 0.01 1 83 10 10 ILE HA H 4.389 0.01 1 84 10 10 ILE HB H 2.048 0.01 1 85 10 10 ILE HD1 H 0.622 0.01 1 86 10 10 ILE HG12 H 1.540 0.01 2 87 10 10 ILE HG13 H 0.749 0.01 2 88 10 10 ILE HG2 H 0.820 0.01 1 89 10 10 ILE C C 174.561 0.15 1 90 10 10 ILE CA C 60.247 0.15 1 91 10 10 ILE CB C 42.282 0.15 1 92 10 10 ILE CD1 C 14.000 0.15 1 93 10 10 ILE CG1 C 28.000 0.15 1 94 10 10 ILE CG2 C 17.673 0.15 1 95 10 10 ILE N N 128.784 0.05 1 96 11 11 ARG H H 8.991 0.01 1 97 11 11 ARG HA H 4.636 0.01 1 98 11 11 ARG HB2 H 1.809 0.01 1 99 11 11 ARG HB3 H 1.962 0.01 1 100 11 11 ARG HD2 H 3.214 0.01 2 101 11 11 ARG HD3 H 3.000 0.01 2 102 11 11 ARG HE H 7.464 0.01 1 103 11 11 ARG HG2 H 1.513 0.01 2 104 11 11 ARG HG3 H 1.395 0.01 2 105 11 11 ARG C C 174.250 0.15 1 106 11 11 ARG CA C 57.342 0.15 1 107 11 11 ARG CB C 31.522 0.15 1 108 11 11 ARG CD C 43.322 0.15 1 109 11 11 ARG CG C 28.985 0.15 1 110 11 11 ARG N N 129.245 0.05 1 111 11 11 ARG NE N 83.001 0.05 1 112 12 12 VAL H H 9.407 0.01 1 113 12 12 VAL HA H 5.284 0.01 1 114 12 12 VAL HB H 2.248 0.01 1 115 12 12 VAL HG1 H 1.004 0.01 1 116 12 12 VAL HG2 H 1.396 0.01 1 117 12 12 VAL C C 174.834 0.15 1 118 12 12 VAL CA C 60.666 0.15 1 119 12 12 VAL CB C 34.212 0.15 1 120 12 12 VAL CG1 C 23.115 0.15 1 121 12 12 VAL CG2 C 22.148 0.15 1 122 12 12 VAL N N 126.308 0.05 1 123 13 13 GLU H H 9.114 0.01 1 124 13 13 GLU HA H 5.053 0.01 1 125 13 13 GLU HB2 H 2.027 0.01 1 126 13 13 GLU HB3 H 1.875 0.01 1 127 13 13 GLU HG2 H 2.095 0.01 2 128 13 13 GLU HG3 H 1.977 0.01 2 129 13 13 GLU C C 175.838 0.15 1 130 13 13 GLU CA C 54.514 0.15 1 131 13 13 GLU CB C 32.930 0.15 1 132 13 13 GLU CG C 36.980 0.15 1 133 13 13 GLU N N 127.451 0.05 1 134 14 14 LEU H H 8.343 0.01 1 135 14 14 LEU HA H 4.766 0.01 1 136 14 14 LEU HB2 H 1.100 0.01 2 137 14 14 LEU HB3 H -0.131 0.01 2 138 14 14 LEU HD1 H 0.367 0.01 2 139 14 14 LEU HD2 H 0.466 0.01 2 140 14 14 LEU HG H 0.984 0.01 1 141 14 14 LEU C C 175.817 0.15 1 142 14 14 LEU CA C 53.951 0.15 1 143 14 14 LEU CB C 43.206 0.15 1 144 14 14 LEU CD1 C 26.269 0.15 2 145 14 14 LEU CD2 C 22.139 0.15 2 146 14 14 LEU CG C 26.798 0.15 1 147 14 14 LEU N N 127.620 0.05 1 148 15 15 ILE H H 8.340 0.01 1 149 15 15 ILE HA H 4.264 0.01 1 150 15 15 ILE HB H 1.742 0.01 1 151 15 15 ILE HD1 H 0.838 0.01 1 152 15 15 ILE HG12 H 1.464 0.01 2 153 15 15 ILE HG13 H 1.165 0.01 2 154 15 15 ILE HG2 H 0.861 0.01 1 155 15 15 ILE C C 175.381 0.15 1 156 15 15 ILE CA C 60.353 0.15 1 157 15 15 ILE CB C 38.400 0.15 1 158 15 15 ILE CD1 C 12.709 0.15 1 159 15 15 ILE CG1 C 27.415 0.15 1 160 15 15 ILE CG2 C 17.025 0.15 1 161 15 15 ILE N N 126.082 0.05 1 162 16 16 ASN H H 8.702 0.01 1 163 16 16 ASN HA H 4.808 0.01 1 164 16 16 ASN HB2 H 2.805 0.01 2 165 16 16 ASN HB3 H 2.692 0.01 2 166 16 16 ASN HD21 H 7.677 0.01 2 167 16 16 ASN HD22 H 6.806 0.01 2 168 16 16 ASN C C 174.560 0.15 1 169 16 16 ASN CA C 52.770 0.15 1 170 16 16 ASN CB C 39.537 0.15 1 171 16 16 ASN N N 125.101 0.05 1 172 16 16 ASN ND2 N 111.979 0.05 1 173 17 17 GLY H H 8.312 0.01 1 174 17 17 GLY HA2 H 3.983 0.01 2 175 17 17 GLY HA3 H 3.983 0.01 2 176 17 17 GLY C C 173.797 0.15 1 177 17 17 GLY CA C 45.474 0.15 1 178 17 17 GLY N N 109.362 0.05 1 179 18 18 ASN H H 8.446 0.01 1 180 18 18 ASN HA H 4.695 0.01 1 181 18 18 ASN HB2 H 2.801 0.01 1 182 18 18 ASN HB3 H 2.712 0.01 1 183 18 18 ASN HD21 H 7.633 0.01 2 184 18 18 ASN HD22 H 6.946 0.01 2 185 18 18 ASN C C 175.451 0.15 1 186 18 18 ASN CA C 53.176 0.15 1 187 18 18 ASN CB C 38.952 0.15 1 188 18 18 ASN N N 118.548 0.05 1 189 18 18 ASN ND2 N 112.908 0.05 1 190 19 19 GLU H H 8.604 0.01 1 191 19 19 GLU HA H 4.161 0.01 1 192 19 19 GLU HB2 H 1.946 0.01 1 193 19 19 GLU HB3 H 1.875 0.01 1 194 19 19 GLU HG2 H 2.188 0.01 2 195 19 19 GLU HG3 H 2.129 0.01 2 196 19 19 GLU C C 176.284 0.15 1 197 19 19 GLU CA C 57.193 0.15 1 198 19 19 GLU CB C 29.933 0.15 1 199 19 19 GLU CG C 36.220 0.15 1 200 19 19 GLU N N 121.114 0.05 1 201 20 20 HIS H H 8.493 0.01 1 202 20 20 HIS HA H 4.664 0.01 1 203 20 20 HIS HB2 H 3.193 0.01 1 204 20 20 HIS HB3 H 3.096 0.01 1 205 20 20 HIS HD2 H 7.117 0.01 1 206 20 20 HIS C C 174.834 0.15 1 207 20 20 HIS CA C 55.695 0.15 1 208 20 20 HIS CB C 29.760 0.15 1 209 20 20 HIS CD2 C 119.798 0.15 1 210 20 20 HIS N N 120.023 0.05 1 211 21 21 ARG H H 8.360 0.01 1 212 21 21 ARG HA H 4.399 0.01 1 213 21 21 ARG HB2 H 1.849 0.01 1 214 21 21 ARG HB3 H 1.757 0.01 1 215 21 21 ARG HD2 H 3.173 0.01 2 216 21 21 ARG HD3 H 3.173 0.01 2 217 21 21 ARG HG2 H 1.586 0.01 2 218 21 21 ARG HG3 H 1.586 0.01 2 219 21 21 ARG C C 176.501 0.15 1 220 21 21 ARG CA C 56.232 0.15 1 221 21 21 ARG CB C 30.945 0.15 1 222 21 21 ARG CD C 43.328 0.15 1 223 21 21 ARG CG C 27.150 0.15 1 224 21 21 ARG N N 122.739 0.05 1 225 22 22 THR H H 8.365 0.01 1 226 22 22 THR HA H 4.403 0.01 1 227 22 22 THR HB H 4.285 0.01 1 228 22 22 THR HG2 H 1.191 0.01 1 229 22 22 THR C C 174.692 0.15 1 230 22 22 THR CA C 61.708 0.15 1 231 22 22 THR CB C 69.946 0.15 1 232 22 22 THR CG2 C 21.580 0.15 1 233 22 22 THR N N 115.153 0.05 1 234 23 23 SER H H 8.385 0.01 1 235 23 23 SER HA H 4.498 0.01 1 236 23 23 SER HB2 H 3.941 0.01 2 237 23 23 SER HB3 H 3.845 0.01 2 238 23 23 SER C C 174.601 0.15 1 239 23 23 SER CA C 58.393 0.15 1 240 23 23 SER CB C 63.908 0.15 1 241 23 23 SER N N 117.506 0.05 1 242 24 24 SER H H 8.443 0.01 1 243 24 24 SER HA H 4.492 0.01 1 244 24 24 SER HB2 H 3.873 0.01 2 245 24 24 SER HB3 H 3.908 0.01 2 246 24 24 SER C C 174.350 0.15 1 247 24 24 SER CA C 58.667 0.15 1 248 24 24 SER CB C 63.697 0.15 1 249 24 24 SER N N 117.488 0.05 1 250 25 25 THR H H 8.047 0.01 1 251 25 25 THR HA H 4.634 0.01 1 252 25 25 THR HB H 4.202 0.01 1 253 25 25 THR HG2 H 1.212 0.01 1 254 25 25 THR CA C 59.733 0.15 1 255 25 25 THR CB C 69.632 0.15 1 256 25 25 THR CG2 C 21.462 0.15 1 257 25 25 THR N N 117.193 0.05 1 258 26 26 PRO HA H 4.364 0.01 1 259 26 26 PRO HB2 H 2.297 0.01 2 260 26 26 PRO HB3 H 1.888 0.01 2 261 26 26 PRO HD2 H 3.822 0.01 2 262 26 26 PRO HD3 H 3.685 0.01 2 263 26 26 PRO HG2 H 2.029 0.01 2 264 26 26 PRO HG3 H 1.965 0.01 2 265 26 26 PRO C C 177.008 0.15 1 266 26 26 PRO CA C 63.730 0.15 1 267 26 26 PRO CB C 32.041 0.15 1 268 26 26 PRO CD C 51.008 0.15 1 269 26 26 PRO CG C 27.490 0.15 1 270 27 27 GLN H H 8.431 0.01 1 271 27 27 GLN HA H 4.251 0.01 1 272 27 27 GLN HB2 H 2.098 0.01 1 273 27 27 GLN HB3 H 1.967 0.01 1 274 27 27 GLN HE21 H 7.565 0.01 2 275 27 27 GLN HE22 H 6.900 0.01 2 276 27 27 GLN HG2 H 2.367 0.01 2 277 27 27 GLN HG3 H 2.367 0.01 2 278 27 27 GLN C C 175.779 0.15 1 279 27 27 GLN CA C 56.102 0.15 1 280 27 27 GLN CB C 29.390 0.15 1 281 27 27 GLN CG C 33.983 0.15 1 282 27 27 GLN N N 119.229 0.05 1 283 27 27 GLN NE2 N 112.871 0.05 1 284 28 28 GLN H H 8.195 0.01 1 285 28 28 GLN HA H 4.622 0.01 1 286 28 28 GLN HB2 H 2.081 0.01 1 287 28 28 GLN HB3 H 1.914 0.01 1 288 28 28 GLN HE21 H 7.604 0.01 2 289 28 28 GLN HE22 H 6.911 0.01 2 290 28 28 GLN HG2 H 2.350 0.01 2 291 28 28 GLN HG3 H 2.350 0.01 2 292 28 28 GLN CA C 53.590 0.15 1 293 28 28 GLN CB C 28.948 0.15 1 294 28 28 GLN CG C 33.463 0.15 1 295 28 28 GLN N N 121.513 0.05 1 296 28 28 GLN NE2 N 112.904 0.05 1 297 29 29 PRO HA H 4.398 0.01 1 298 29 29 PRO HB2 H 2.280 0.01 2 299 29 29 PRO HB3 H 1.875 0.01 2 300 29 29 PRO HD2 H 3.743 0.01 2 301 29 29 PRO HD3 H 3.635 0.01 2 302 29 29 PRO HG2 H 2.026 0.01 2 303 29 29 PRO HG3 H 1.981 0.01 2 304 29 29 PRO C C 176.842 0.15 1 305 29 29 PRO CA C 63.340 0.15 1 306 29 29 PRO CB C 32.109 0.15 1 307 29 29 PRO CD C 50.632 0.15 1 308 29 29 PRO CG C 27.486 0.15 1 309 30 30 GLN H H 8.549 0.01 1 310 30 30 GLN HA H 4.318 0.01 1 311 30 30 GLN HB2 H 2.072 0.01 1 312 30 30 GLN HB3 H 1.952 0.01 1 313 30 30 GLN HE21 H 7.604 0.01 2 314 30 30 GLN HE22 H 6.911 0.01 2 315 30 30 GLN HG2 H 2.355 0.01 2 316 30 30 GLN HG3 H 2.355 0.01 2 317 30 30 GLN C C 175.611 0.15 1 318 30 30 GLN CA C 55.528 0.15 1 319 30 30 GLN CB C 29.900 0.15 1 320 30 30 GLN CG C 33.763 0.15 1 321 30 30 GLN N N 120.930 0.05 1 322 30 30 GLN NE2 N 112.904 0.05 1 323 31 31 GLN H H 8.449 0.01 1 324 31 31 GLN HA H 4.323 0.01 1 325 31 31 GLN HB2 H 2.027 0.01 1 326 31 31 GLN HB3 H 1.922 0.01 1 327 31 31 GLN HE21 H 7.565 0.01 2 328 31 31 GLN HE22 H 6.867 0.01 2 329 31 31 GLN HG2 H 2.303 0.01 2 330 31 31 GLN HG3 H 2.303 0.01 2 331 31 31 GLN C C 175.603 0.15 1 332 31 31 GLN CA C 55.164 0.15 1 333 31 31 GLN CB C 29.738 0.15 1 334 31 31 GLN CG C 33.723 0.15 1 335 31 31 GLN N N 121.798 0.05 1 336 31 31 GLN NE2 N 112.717 0.05 1 337 32 32 ASN H H 8.706 0.01 1 338 32 32 ASN HA H 5.026 0.01 1 339 32 32 ASN HB2 H 3.192 0.01 1 340 32 32 ASN HB3 H 2.494 0.01 1 341 32 32 ASN HD21 H 8.255 0.01 2 342 32 32 ASN HD22 H 7.040 0.01 2 343 32 32 ASN CA C 51.602 0.15 1 344 32 32 ASN CB C 37.923 0.15 1 345 32 32 ASN N N 123.475 0.05 1 346 32 32 ASN ND2 N 115.452 0.05 1 347 33 33 PRO HA H 4.638 0.01 1 348 33 33 PRO HB2 H 2.542 0.01 2 349 33 33 PRO HB3 H 1.978 0.01 2 350 33 33 PRO HD2 H 3.991 0.01 2 351 33 33 PRO HD3 H 3.915 0.01 2 352 33 33 PRO HG2 H 2.087 0.01 2 353 33 33 PRO HG3 H 2.087 0.01 2 354 33 33 PRO C C 174.907 0.15 1 355 33 33 PRO CA C 63.326 0.15 1 356 33 33 PRO CB C 32.517 0.15 1 357 33 33 PRO CD C 50.480 0.15 1 358 33 33 PRO CG C 27.841 0.15 1 359 34 34 SER H H 8.493 0.01 1 360 34 34 SER HA H 6.089 0.01 1 361 34 34 SER HB2 H 3.739 0.01 2 362 34 34 SER HB3 H 3.739 0.01 2 363 34 34 SER C C 173.565 0.15 1 364 34 34 SER CA C 57.141 0.15 1 365 34 34 SER CB C 67.264 0.15 1 366 34 34 SER N N 114.157 0.05 1 367 35 35 VAL H H 9.163 0.01 1 368 35 35 VAL HA H 4.457 0.01 1 369 35 35 VAL HB H 1.558 0.01 1 370 35 35 VAL HG1 H 0.401 0.01 1 371 35 35 VAL HG2 H 0.319 0.01 1 372 35 35 VAL C C 172.615 0.15 1 373 35 35 VAL CA C 60.173 0.15 1 374 35 35 VAL CB C 35.630 0.15 1 375 35 35 VAL CG1 C 20.123 0.15 1 376 35 35 VAL CG2 C 20.087 0.15 1 377 35 35 VAL N N 121.539 0.05 1 378 36 36 SER H H 8.332 0.01 1 379 36 36 SER HA H 5.126 0.01 1 380 36 36 SER HB2 H 3.546 0.01 1 381 36 36 SER HB3 H 3.672 0.01 1 382 36 36 SER C C 173.405 0.15 1 383 36 36 SER CA C 58.102 0.15 1 384 36 36 SER CB C 63.644 0.15 1 385 36 36 SER N N 119.813 0.05 1 386 37 37 HIS H H 8.969 0.01 1 387 37 37 HIS HA H 4.656 0.01 1 388 37 37 HIS HB2 H 2.714 0.01 1 389 37 37 HIS HB3 H 2.540 0.01 1 390 37 37 HIS HD2 H 3.856 0.01 1 391 37 37 HIS HE1 H 7.827 0.01 1 392 37 37 HIS C C 172.543 0.15 1 393 37 37 HIS CA C 54.826 0.15 1 394 37 37 HIS CB C 34.901 0.15 1 395 37 37 HIS CD2 C 118.336 0.15 1 396 37 37 HIS CE1 C 137.337 0.15 1 397 37 37 HIS N N 126.010 0.05 1 398 38 38 ILE H H 7.418 0.01 1 399 38 38 ILE HA H 4.172 0.01 1 400 38 38 ILE HB H 1.489 0.01 1 401 38 38 ILE HD1 H 0.717 0.01 1 402 38 38 ILE HG12 H 1.414 0.01 2 403 38 38 ILE HG13 H 0.820 0.01 2 404 38 38 ILE HG2 H 0.686 0.01 1 405 38 38 ILE C C 174.936 0.15 1 406 38 38 ILE CA C 60.531 0.15 1 407 38 38 ILE CB C 36.215 0.15 1 408 38 38 ILE CD1 C 12.248 0.15 1 409 38 38 ILE CG1 C 27.595 0.15 1 410 38 38 ILE CG2 C 17.988 0.15 1 411 38 38 ILE N N 126.217 0.05 1 412 39 39 PHE H H 8.839 0.01 1 413 39 39 PHE HA H 4.070 0.01 1 414 39 39 PHE HB2 H 2.685 0.01 1 415 39 39 PHE HB3 H 2.796 0.01 1 416 39 39 PHE HD1 H 6.940 0.01 3 417 39 39 PHE HD2 H 6.940 0.01 3 418 39 39 PHE HE1 H 7.073 0.01 3 419 39 39 PHE HE2 H 7.073 0.01 3 420 39 39 PHE HZ H 6.944 0.01 1 421 39 39 PHE C C 173.183 0.15 1 422 39 39 PHE CA C 57.998 0.15 1 423 39 39 PHE CB C 42.467 0.15 1 424 39 39 PHE CD1 C 133.439 0.15 3 425 39 39 PHE CD2 C 133.439 0.15 3 426 39 39 PHE CE1 C 130.516 0.15 3 427 39 39 PHE CE2 C 130.516 0.15 3 428 39 39 PHE CZ C 129.542 0.15 1 429 39 39 PHE N N 125.906 0.05 1 430 40 40 ASP H H 7.246 0.01 1 431 40 40 ASP HA H 4.779 0.01 1 432 40 40 ASP HB2 H 2.913 0.01 1 433 40 40 ASP HB3 H 3.136 0.01 1 434 40 40 ASP C C 176.229 0.15 1 435 40 40 ASP CA C 53.027 0.15 1 436 40 40 ASP CB C 43.442 0.15 1 437 40 40 ASP N N 115.511 0.05 1 438 41 41 GLY H H 9.073 0.01 1 439 41 41 GLY HA2 H 4.874 0.01 2 440 41 41 GLY HA3 H 3.886 0.01 2 441 41 41 GLY C C 174.219 0.15 1 442 41 41 GLY CA C 45.583 0.15 1 443 41 41 GLY N N 106.562 0.05 1 444 42 42 GLU H H 7.914 0.01 1 445 42 42 GLU HA H 4.343 0.01 1 446 42 42 GLU HB2 H 2.113 0.01 1 447 42 42 GLU HB3 H 1.976 0.01 1 448 42 42 GLU HG2 H 2.245 0.01 2 449 42 42 GLU HG3 H 2.220 0.01 2 450 42 42 GLU C C 176.276 0.15 1 451 42 42 GLU CA C 57.208 0.15 1 452 42 42 GLU CB C 31.288 0.15 1 453 42 42 GLU CG C 36.844 0.15 1 454 42 42 GLU N N 118.460 0.05 1 455 43 43 THR H H 8.369 0.01 1 456 43 43 THR HA H 4.426 0.01 1 457 43 43 THR HB H 4.068 0.01 1 458 43 43 THR HG2 H 0.901 0.01 1 459 43 43 THR C C 173.278 0.15 1 460 43 43 THR CA C 62.285 0.15 1 461 43 43 THR CB C 68.857 0.15 1 462 43 43 THR CG2 C 21.050 0.15 1 463 43 43 THR N N 119.253 0.05 1 464 44 44 ALA H H 9.216 0.01 1 465 44 44 ALA HA H 3.568 0.01 1 466 44 44 ALA HB H 1.186 0.01 1 467 44 44 ALA C C 178.757 0.15 1 468 44 44 ALA CA C 52.435 0.15 1 469 44 44 ALA CB C 18.109 0.15 1 470 44 44 ALA N N 129.931 0.05 1 471 45 45 VAL H H 8.571 0.01 1 472 45 45 VAL HA H 3.552 0.01 1 473 45 45 VAL HB H 1.932 0.01 1 474 45 45 VAL HG1 H 0.935 0.01 1 475 45 45 VAL HG2 H 0.912 0.01 1 476 45 45 VAL C C 177.831 0.15 1 477 45 45 VAL CA C 68.529 0.15 1 478 45 45 VAL CB C 31.648 0.15 1 479 45 45 VAL CG1 C 22.027 0.15 1 480 45 45 VAL CG2 C 24.610 0.15 1 481 45 45 VAL N N 123.169 0.05 1 482 46 46 LYS H H 8.813 0.01 1 483 46 46 LYS HA H 3.912 0.01 1 484 46 46 LYS HB2 H 1.747 0.01 2 485 46 46 LYS HB3 H 1.662 0.01 2 486 46 46 LYS HD2 H 1.606 0.01 2 487 46 46 LYS HD3 H 1.606 0.01 2 488 46 46 LYS HE2 H 2.896 0.01 2 489 46 46 LYS HE3 H 2.896 0.01 2 490 46 46 LYS HG2 H 1.382 0.01 2 491 46 46 LYS HG3 H 1.285 0.01 2 492 46 46 LYS C C 177.567 0.15 1 493 46 46 LYS CA C 59.786 0.15 1 494 46 46 LYS CB C 32.134 0.15 1 495 46 46 LYS CD C 29.461 0.15 1 496 46 46 LYS CE C 42.067 0.15 1 497 46 46 LYS CG C 24.754 0.15 1 498 46 46 LYS N N 116.537 0.05 1 499 47 47 ASP H H 7.041 0.01 1 500 47 47 ASP HA H 4.524 0.01 1 501 47 47 ASP HB2 H 2.508 0.01 1 502 47 47 ASP HB3 H 2.680 0.01 1 503 47 47 ASP C C 179.320 0.15 1 504 47 47 ASP CA C 57.415 0.15 1 505 47 47 ASP CB C 40.433 0.15 1 506 47 47 ASP N N 119.760 0.05 1 507 48 48 HIS H H 7.898 0.01 1 508 48 48 HIS HA H 4.370 0.01 1 509 48 48 HIS HB2 H 2.634 0.01 1 510 48 48 HIS HB3 H 3.462 0.01 1 511 48 48 HIS HD2 H 6.998 0.01 1 512 48 48 HIS HE1 H 8.035 0.01 1 513 48 48 HIS C C 178.151 0.15 1 514 48 48 HIS CA C 60.773 0.15 1 515 48 48 HIS CB C 30.934 0.15 1 516 48 48 HIS CD2 C 119.067 0.15 1 517 48 48 HIS CE1 C 139.773 0.15 1 518 48 48 HIS N N 120.453 0.05 1 519 49 49 ILE H H 8.811 0.01 1 520 49 49 ILE HA H 3.463 0.01 1 521 49 49 ILE HB H 1.940 0.01 1 522 49 49 ILE HD1 H 0.785 0.01 1 523 49 49 ILE HG12 H 1.939 0.01 2 524 49 49 ILE HG13 H 0.635 0.01 2 525 49 49 ILE HG2 H 0.835 0.01 1 526 49 49 ILE C C 177.102 0.15 1 527 49 49 ILE CA C 66.670 0.15 1 528 49 49 ILE CB C 37.060 0.15 1 529 49 49 ILE CD1 C 13.925 0.15 1 530 49 49 ILE CG1 C 30.106 0.15 1 531 49 49 ILE CG2 C 18.248 0.15 1 532 49 49 ILE N N 117.847 0.05 1 533 50 50 LYS H H 7.977 0.01 1 534 50 50 LYS HA H 3.680 0.01 1 535 50 50 LYS HB2 H 2.004 0.01 2 536 50 50 LYS HD2 H 1.725 0.01 2 537 50 50 LYS HD3 H 1.725 0.01 2 538 50 50 LYS HE2 H 2.934 0.01 2 539 50 50 LYS HE3 H 2.850 0.01 2 540 50 50 LYS HG2 H 1.708 0.01 2 541 50 50 LYS HG3 H 1.325 0.01 2 542 50 50 LYS C C 178.550 0.15 1 543 50 50 LYS CA C 61.687 0.15 1 544 50 50 LYS CB C 32.547 0.15 1 545 50 50 LYS CD C 29.817 0.15 1 546 50 50 LYS CE C 41.986 0.15 1 547 50 50 LYS CG C 25.970 0.15 1 548 50 50 LYS N N 120.116 0.05 1 549 51 51 VAL H H 7.370 0.01 1 550 51 51 VAL HA H 3.566 0.01 1 551 51 51 VAL HB H 2.147 0.01 1 552 51 51 VAL HG1 H 0.956 0.01 1 553 51 51 VAL HG2 H 1.097 0.01 1 554 51 51 VAL C C 179.092 0.15 1 555 51 51 VAL CA C 66.671 0.15 1 556 51 51 VAL CB C 31.571 0.15 1 557 51 51 VAL CG1 C 21.650 0.15 1 558 51 51 VAL CG2 C 22.629 0.15 1 559 51 51 VAL N N 119.427 0.05 1 560 52 52 LEU H H 7.925 0.01 1 561 52 52 LEU HA H 3.689 0.01 1 562 52 52 LEU HB2 H 1.145 0.01 1 563 52 52 LEU HB3 H 2.051 0.01 1 564 52 52 LEU HD1 H 0.721 0.01 2 565 52 52 LEU HD2 H 0.473 0.01 2 566 52 52 LEU HG H 1.219 0.01 1 567 52 52 LEU C C 178.285 0.15 1 568 52 52 LEU CA C 58.132 0.15 1 569 52 52 LEU CB C 42.339 0.15 1 570 52 52 LEU CD1 C 26.531 0.15 2 571 52 52 LEU CD2 C 23.546 0.15 2 572 52 52 LEU CG C 26.733 0.15 1 573 52 52 LEU N N 122.165 0.05 1 574 53 53 LEU H H 9.055 0.01 1 575 53 53 LEU HA H 3.774 0.01 1 576 53 53 LEU HB2 H 1.452 0.01 2 577 53 53 LEU HB3 H 1.686 0.01 2 578 53 53 LEU HD1 H 0.460 0.01 2 579 53 53 LEU HD2 H -0.108 0.01 2 580 53 53 LEU HG H 1.680 0.01 1 581 53 53 LEU C C 179.142 0.15 1 582 53 53 LEU CA C 58.843 0.15 1 583 53 53 LEU CB C 38.680 0.15 1 584 53 53 LEU CD1 C 25.932 0.15 2 585 53 53 LEU CD2 C 20.710 0.15 2 586 53 53 LEU CG C 25.939 0.15 1 587 53 53 LEU N N 118.508 0.05 1 588 54 54 THR H H 7.738 0.01 1 589 54 54 THR HA H 4.026 0.01 1 590 54 54 THR HB H 4.309 0.01 1 591 54 54 THR HG2 H 1.197 0.01 1 592 54 54 THR C C 178.270 0.15 1 593 54 54 THR CA C 66.529 0.15 1 594 54 54 THR CB C 68.445 0.15 1 595 54 54 THR CG2 C 21.182 0.15 1 596 54 54 THR N N 113.900 0.05 1 597 55 55 HIS H H 7.878 0.01 1 598 55 55 HIS HA H 4.122 0.01 1 599 55 55 HIS HB2 H 2.976 0.01 2 600 55 55 HIS HB3 H 2.936 0.01 2 601 55 55 HIS HD2 H 5.396 0.01 1 602 55 55 HIS HE1 H 7.906 0.01 1 603 55 55 HIS C C 176.967 0.15 1 604 55 55 HIS CA C 60.150 0.15 1 605 55 55 HIS CB C 29.193 0.15 1 606 55 55 HIS CD2 C 118.580 0.15 1 607 55 55 HIS CE1 C 138.555 0.15 1 608 55 55 HIS N N 123.129 0.05 1 609 56 56 PHE H H 8.005 0.01 1 610 56 56 PHE HA H 4.432 0.01 1 611 56 56 PHE HB2 H 3.456 0.01 1 612 56 56 PHE HB3 H 2.548 0.01 1 613 56 56 PHE HD1 H 7.162 0.01 3 614 56 56 PHE HD2 H 7.162 0.01 3 615 56 56 PHE HE1 H 7.011 0.01 3 616 56 56 PHE HE2 H 7.011 0.01 3 617 56 56 PHE HZ H 7.192 0.01 1 618 56 56 PHE C C 173.302 0.15 1 619 56 56 PHE CA C 58.712 0.15 1 620 56 56 PHE CB C 39.599 0.15 1 621 56 56 PHE CD1 C 132.465 0.15 3 622 56 56 PHE CD2 C 132.465 0.15 3 623 56 56 PHE CE1 C 130.516 0.15 3 624 56 56 PHE CE2 C 130.516 0.15 3 625 56 56 PHE CZ C 130.273 0.15 1 626 56 56 PHE N N 116.022 0.05 1 627 57 57 LYS H H 7.765 0.01 1 628 57 57 LYS HA H 3.852 0.01 1 629 57 57 LYS HB2 H 1.870 0.01 1 630 57 57 LYS HB3 H 2.173 0.01 1 631 57 57 LYS HD2 H 1.685 0.01 2 632 57 57 LYS HD3 H 1.621 0.01 2 633 57 57 LYS HE2 H 2.974 0.01 2 634 57 57 LYS HE3 H 2.974 0.01 2 635 57 57 LYS HG2 H 1.307 0.01 2 636 57 57 LYS HG3 H 1.274 0.01 2 637 57 57 LYS C C 175.343 0.15 1 638 57 57 LYS CA C 57.226 0.15 1 639 57 57 LYS CB C 28.325 0.15 1 640 57 57 LYS CD C 29.050 0.15 1 641 57 57 LYS CE C 42.386 0.15 1 642 57 57 LYS CG C 24.980 0.15 1 643 57 57 LYS N N 115.529 0.05 1 644 58 58 ILE H H 8.348 0.01 1 645 58 58 ILE HA H 4.408 0.01 1 646 58 58 ILE HB H 1.374 0.01 1 647 58 58 ILE HD1 H 0.612 0.01 1 648 58 58 ILE HG12 H 1.404 0.01 2 649 58 58 ILE HG13 H 0.959 0.01 2 650 58 58 ILE HG2 H 0.859 0.01 1 651 58 58 ILE CA C 57.778 0.15 1 652 58 58 ILE CB C 40.268 0.15 1 653 58 58 ILE CD1 C 13.359 0.15 1 654 58 58 ILE CG1 C 27.761 0.15 1 655 58 58 ILE CG2 C 16.551 0.15 1 656 58 58 ILE N N 124.084 0.05 1 657 59 59 PRO HA H 4.244 0.01 1 658 59 59 PRO HB2 H 2.340 0.01 2 659 59 59 PRO HB3 H 1.994 0.01 2 660 59 59 PRO HD2 H 3.875 0.01 2 661 59 59 PRO HD3 H 3.575 0.01 2 662 59 59 PRO HG2 H 2.092 0.01 2 663 59 59 PRO HG3 H 1.962 0.01 2 664 59 59 PRO C C 178.147 0.15 1 665 59 59 PRO CA C 63.441 0.15 1 666 59 59 PRO CB C 32.608 0.15 1 667 59 59 PRO CD C 51.378 0.15 1 668 59 59 PRO CG C 27.973 0.15 1 669 60 60 VAL H H 8.084 0.01 1 670 60 60 VAL HA H 3.837 0.01 1 671 60 60 VAL HB H 2.210 0.01 1 672 60 60 VAL HG1 H 1.029 0.01 1 673 60 60 VAL HG2 H 0.970 0.01 1 674 60 60 VAL C C 177.768 0.15 1 675 60 60 VAL CA C 64.373 0.15 1 676 60 60 VAL CB C 31.662 0.15 1 677 60 60 VAL CG1 C 22.000 0.15 1 678 60 60 VAL CG2 C 19.610 0.15 1 679 60 60 VAL N N 117.193 0.05 1 680 61 61 ASP H H 8.319 0.01 1 681 61 61 ASP HA H 4.492 0.01 1 682 61 61 ASP HB2 H 2.760 0.01 2 683 61 61 ASP HB3 H 2.642 0.01 2 684 61 61 ASP C C 177.514 0.15 1 685 61 61 ASP CA C 55.386 0.15 1 686 61 61 ASP CB C 39.685 0.15 1 687 61 61 ASP N N 120.061 0.05 1 688 62 62 LYS H H 7.896 0.01 1 689 62 62 LYS HA H 4.645 0.01 1 690 62 62 LYS HB2 H 2.229 0.01 1 691 62 62 LYS HB3 H 1.951 0.01 1 692 62 62 LYS HD2 H 1.644 0.01 2 693 62 62 LYS HD3 H 1.687 0.01 2 694 62 62 LYS HE2 H 3.043 0.01 2 695 62 62 LYS HE3 H 2.950 0.01 2 696 62 62 LYS HG2 H 1.559 0.01 2 697 62 62 LYS HG3 H 1.487 0.01 2 698 62 62 LYS C C 177.522 0.15 1 699 62 62 LYS CA C 55.499 0.15 1 700 62 62 LYS CB C 31.966 0.15 1 701 62 62 LYS CD C 28.736 0.15 1 702 62 62 LYS CE C 42.204 0.15 1 703 62 62 LYS CG C 25.083 0.15 1 704 62 62 LYS N N 117.751 0.05 1 705 63 63 VAL H H 7.549 0.01 1 706 63 63 VAL HA H 3.720 0.01 1 707 63 63 VAL HB H 2.232 0.01 1 708 63 63 VAL HG1 H 1.017 0.01 1 709 63 63 VAL HG2 H 1.077 0.01 1 710 63 63 VAL C C 176.157 0.15 1 711 63 63 VAL CA C 66.378 0.15 1 712 63 63 VAL CB C 31.572 0.15 1 713 63 63 VAL CG1 C 20.580 0.15 1 714 63 63 VAL CG2 C 22.810 0.15 1 715 63 63 VAL N N 120.435 0.05 1 716 64 64 SER H H 8.365 0.01 1 717 64 64 SER HA H 4.374 0.01 1 718 64 64 SER HB2 H 3.945 0.01 2 719 64 64 SER HB3 H 4.015 0.01 2 720 64 64 SER C C 175.336 0.15 1 721 64 64 SER CA C 60.436 0.15 1 722 64 64 SER CB C 62.810 0.15 1 723 64 64 SER N N 113.589 0.05 1 724 65 65 SER H H 8.365 0.01 1 725 65 65 SER HA H 4.490 0.01 1 726 65 65 SER HB2 H 3.840 0.01 2 727 65 65 SER HB3 H 3.933 0.01 2 728 65 65 SER C C 172.888 0.15 1 729 65 65 SER CA C 59.476 0.15 1 730 65 65 SER CB C 64.295 0.15 1 731 65 65 SER N N 116.016 0.05 1 732 66 66 TYR H H 7.677 0.01 1 733 66 66 TYR HA H 4.885 0.01 1 734 66 66 TYR HB2 H 2.680 0.01 2 735 66 66 TYR HB3 H 2.680 0.01 2 736 66 66 TYR HD1 H 6.860 0.01 3 737 66 66 TYR HD2 H 6.860 0.01 3 738 66 66 TYR HE1 H 6.483 0.01 3 739 66 66 TYR HE2 H 6.483 0.01 3 740 66 66 TYR C C 174.278 0.15 1 741 66 66 TYR CA C 58.495 0.15 1 742 66 66 TYR CB C 42.862 0.15 1 743 66 66 TYR CD1 C 132.709 0.15 3 744 66 66 TYR CD2 C 132.709 0.15 3 745 66 66 TYR CE1 C 117.605 0.15 3 746 66 66 TYR CE2 C 117.605 0.15 3 747 66 66 TYR N N 120.420 0.05 1 748 67 67 ALA H H 9.023 0.01 1 749 67 67 ALA HA H 4.559 0.01 1 750 67 67 ALA HB H 1.340 0.01 1 751 67 67 ALA C C 175.380 0.15 1 752 67 67 ALA CA C 51.147 0.15 1 753 67 67 ALA CB C 24.695 0.15 1 754 67 67 ALA N N 120.004 0.05 1 755 68 68 LEU H H 8.889 0.01 1 756 68 68 LEU HA H 5.333 0.01 1 757 68 68 LEU HB2 H 0.537 0.01 1 758 68 68 LEU HB3 H 1.273 0.01 1 759 68 68 LEU HD1 H 0.227 0.01 2 760 68 68 LEU HD2 H 0.521 0.01 2 761 68 68 LEU HG H 1.434 0.01 1 762 68 68 LEU C C 176.714 0.15 1 763 68 68 LEU CA C 53.142 0.15 1 764 68 68 LEU CB C 42.946 0.15 1 765 68 68 LEU CD1 C 25.705 0.15 2 766 68 68 LEU CD2 C 22.678 0.15 2 767 68 68 LEU CG C 26.215 0.15 1 768 68 68 LEU N N 119.306 0.05 1 769 69 69 GLN H H 9.643 0.01 1 770 69 69 GLN HA H 4.767 0.01 1 771 69 69 GLN HB2 H 1.858 0.01 1 772 69 69 GLN HB3 H 1.153 0.01 1 773 69 69 GLN HE21 H 6.461 0.01 2 774 69 69 GLN HE22 H 6.344 0.01 2 775 69 69 GLN HG2 H 1.569 0.01 2 776 69 69 GLN HG3 H 0.867 0.01 2 777 69 69 GLN C C 174.492 0.15 1 778 69 69 GLN CA C 53.694 0.15 1 779 69 69 GLN CB C 33.900 0.15 1 780 69 69 GLN CG C 32.907 0.15 1 781 69 69 GLN N N 122.611 0.05 1 782 69 69 GLN NE2 N 110.316 0.05 1 783 70 70 ASN H H 8.248 0.01 1 784 70 70 ASN HA H 4.995 0.01 1 785 70 70 ASN HB2 H 3.063 0.01 1 786 70 70 ASN HB3 H 2.642 0.01 1 787 70 70 ASN HD21 H 7.764 0.01 2 788 70 70 ASN HD22 H 7.310 0.01 2 789 70 70 ASN CA C 50.665 0.15 1 790 70 70 ASN CB C 39.932 0.15 1 791 70 70 ASN N N 126.599 0.05 1 792 70 70 ASN ND2 N 117.296 0.05 1 793 71 71 PRO HA H 3.897 0.01 1 794 71 71 PRO HB2 H 1.530 0.01 2 795 71 71 PRO HB3 H 1.210 0.01 2 796 71 71 PRO HD2 H 3.571 0.01 2 797 71 71 PRO HD3 H 3.571 0.01 2 798 71 71 PRO HG2 H 0.421 0.01 2 799 71 71 PRO HG3 H 0.109 0.01 2 800 71 71 PRO C C 175.859 0.15 1 801 71 71 PRO CA C 64.117 0.15 1 802 71 71 PRO CB C 32.585 0.15 1 803 71 71 PRO CD C 51.576 0.15 1 804 71 71 PRO CG C 25.600 0.15 1 805 72 72 PHE H H 8.345 0.01 1 806 72 72 PHE HA H 4.685 0.01 1 807 72 72 PHE HB2 H 3.230 0.01 1 808 72 72 PHE HB3 H 3.072 0.01 1 809 72 72 PHE HD1 H 7.230 0.01 3 810 72 72 PHE HD2 H 7.230 0.01 3 811 72 72 PHE HE1 H 7.359 0.01 3 812 72 72 PHE HE2 H 7.359 0.01 3 813 72 72 PHE HZ H 7.374 0.01 1 814 72 72 PHE C C 177.366 0.15 1 815 72 72 PHE CA C 58.150 0.15 1 816 72 72 PHE CB C 39.142 0.15 1 817 72 72 PHE CD1 C 131.247 0.15 3 818 72 72 PHE CD2 C 131.247 0.15 3 819 72 72 PHE CE1 C 131.491 0.15 3 820 72 72 PHE CE2 C 131.491 0.15 3 821 72 72 PHE CZ C 129.785 0.15 1 822 72 72 PHE N N 116.971 0.05 1 823 73 73 THR H H 7.883 0.01 1 824 73 73 THR HA H 4.192 0.01 1 825 73 73 THR HB H 4.350 0.01 1 826 73 73 THR HG1 H 5.706 0.01 1 827 73 73 THR HG2 H 1.198 0.01 1 828 73 73 THR C C 176.172 0.15 1 829 73 73 THR CA C 61.626 0.15 1 830 73 73 THR CB C 70.026 0.15 1 831 73 73 THR CG2 C 21.182 0.15 1 832 73 73 THR N N 108.810 0.05 1 833 74 74 LEU H H 7.667 0.01 1 834 74 74 LEU HA H 3.796 0.01 1 835 74 74 LEU HB2 H 1.378 0.01 1 836 74 74 LEU HB3 H 2.113 0.01 1 837 74 74 LEU HD1 H 0.785 0.01 2 838 74 74 LEU HD2 H 0.570 0.01 2 839 74 74 LEU HG H 1.244 0.01 1 840 74 74 LEU C C 176.038 0.15 1 841 74 74 LEU CA C 56.350 0.15 1 842 74 74 LEU CB C 37.690 0.15 1 843 74 74 LEU CD1 C 25.195 0.15 2 844 74 74 LEU CD2 C 21.642 0.15 2 845 74 74 LEU CG C 26.733 0.15 1 846 74 74 LEU N N 114.899 0.05 1 847 75 75 ALA H H 7.784 0.01 1 848 75 75 ALA HA H 4.320 0.01 1 849 75 75 ALA HB H 1.298 0.01 1 850 75 75 ALA C C 178.429 0.15 1 851 75 75 ALA CA C 52.340 0.15 1 852 75 75 ALA CB C 19.375 0.15 1 853 75 75 ALA N N 123.238 0.05 1 854 76 76 TYR H H 9.004 0.01 1 855 76 76 TYR HA H 4.858 0.01 1 856 76 76 TYR HB2 H 2.767 0.01 2 857 76 76 TYR HB3 H 2.767 0.01 2 858 76 76 TYR HD1 H 7.086 0.01 3 859 76 76 TYR HD2 H 7.086 0.01 3 860 76 76 TYR HE1 H 6.483 0.01 3 861 76 76 TYR HE2 H 6.483 0.01 3 862 76 76 TYR C C 176.771 0.15 1 863 76 76 TYR CA C 58.701 0.15 1 864 76 76 TYR CB C 39.301 0.15 1 865 76 76 TYR CD1 C 133.196 0.15 3 866 76 76 TYR CD2 C 133.196 0.15 3 867 76 76 TYR CE1 C 117.605 0.15 3 868 76 76 TYR CE2 C 117.605 0.15 3 869 76 76 TYR N N 123.526 0.05 1 870 77 77 VAL H H 8.854 0.01 1 871 77 77 VAL HA H 3.961 0.01 1 872 77 77 VAL HB H 2.081 0.01 1 873 77 77 VAL HG1 H 0.981 0.01 1 874 77 77 VAL HG2 H 0.802 0.01 1 875 77 77 VAL C C 176.767 0.15 1 876 77 77 VAL CA C 63.290 0.15 1 877 77 77 VAL CB C 31.305 0.15 1 878 77 77 VAL CG1 C 21.578 0.15 1 879 77 77 VAL CG2 C 21.566 0.15 1 880 77 77 VAL N N 122.786 0.05 1 881 78 78 GLU H H 9.056 0.01 1 882 78 78 GLU HA H 4.548 0.01 1 883 78 78 GLU HB2 H 2.240 0.01 1 884 78 78 GLU HB3 H 1.834 0.01 1 885 78 78 GLU HG2 H 2.265 0.01 2 886 78 78 GLU HG3 H 2.116 0.01 2 887 78 78 GLU C C 175.817 0.15 1 888 78 78 GLU CA C 55.787 0.15 1 889 78 78 GLU CB C 30.565 0.15 1 890 78 78 GLU CG C 36.200 0.15 1 891 78 78 GLU N N 129.146 0.05 1 892 79 79 ASP H H 7.247 0.01 1 893 79 79 ASP HA H 4.655 0.01 1 894 79 79 ASP HB2 H 3.070 0.01 1 895 79 79 ASP HB3 H 2.276 0.01 1 896 79 79 ASP C C 175.946 0.15 1 897 79 79 ASP CA C 54.207 0.15 1 898 79 79 ASP CB C 42.970 0.15 1 899 79 79 ASP N N 119.165 0.05 1 900 80 80 SER H H 8.895 0.01 1 901 80 80 SER HA H 4.189 0.01 1 902 80 80 SER HB2 H 3.762 0.01 1 903 80 80 SER HB3 H 3.972 0.01 1 904 80 80 SER C C 174.013 0.15 1 905 80 80 SER CA C 61.132 0.15 1 906 80 80 SER CB C 63.278 0.15 1 907 80 80 SER N N 116.354 0.05 1 908 81 81 PHE H H 7.848 0.01 1 909 81 81 PHE HA H 4.608 0.01 1 910 81 81 PHE HB2 H 3.202 0.01 1 911 81 81 PHE HB3 H 2.732 0.01 1 912 81 81 PHE HD1 H 7.110 0.01 3 913 81 81 PHE HD2 H 7.306 0.01 3 914 81 81 PHE HE1 H 7.306 0.01 3 915 81 81 PHE HE2 H 7.306 0.01 3 916 81 81 PHE HZ H 7.339 0.01 1 917 81 81 PHE C C 175.110 0.15 1 918 81 81 PHE CA C 57.356 0.15 1 919 81 81 PHE CB C 41.948 0.15 1 920 81 81 PHE CD1 C 132.221 0.15 3 921 81 81 PHE CD2 C 132.221 0.15 3 922 81 81 PHE CE1 C 131.247 0.15 3 923 81 81 PHE CE2 C 131.247 0.15 3 924 81 81 PHE CZ C 129.785 0.15 1 925 81 81 PHE N N 118.146 0.05 1 926 82 82 LEU H H 9.630 0.01 1 927 82 82 LEU HA H 4.390 0.01 1 928 82 82 LEU HB2 H 1.188 0.01 1 929 82 82 LEU HB3 H 1.916 0.01 1 930 82 82 LEU HD1 H 0.811 0.01 2 931 82 82 LEU HD2 H 0.821 0.01 2 932 82 82 LEU HG H 1.726 0.01 1 933 82 82 LEU C C 176.355 0.15 1 934 82 82 LEU CA C 55.307 0.15 1 935 82 82 LEU CB C 42.383 0.15 1 936 82 82 LEU CD1 C 26.965 0.15 2 937 82 82 LEU CD2 C 25.158 0.15 2 938 82 82 LEU CG C 27.212 0.15 1 939 82 82 LEU N N 123.533 0.05 1 940 83 83 THR H H 7.738 0.01 1 941 83 83 THR HA H 4.607 0.01 1 942 83 83 THR HB H 4.775 0.01 1 943 83 83 THR HG2 H 1.457 0.01 1 944 83 83 THR CA C 59.177 0.15 1 945 83 83 THR CB C 68.559 0.15 1 946 83 83 THR CG2 C 22.652 0.15 1 947 83 83 THR N N 113.054 0.05 1 948 84 84 PRO HA H 4.171 0.01 1 949 84 84 PRO HB2 H 2.377 0.01 2 950 84 84 PRO HB3 H 1.905 0.01 2 951 84 84 PRO HD2 H 3.951 0.01 2 952 84 84 PRO HD3 H 3.884 0.01 2 953 84 84 PRO HG2 H 2.204 0.01 2 954 84 84 PRO HG3 H 1.995 0.01 2 955 84 84 PRO C C 178.934 0.15 1 956 84 84 PRO CA C 66.033 0.15 1 957 84 84 PRO CB C 31.837 0.15 1 958 84 84 PRO CD C 50.458 0.15 1 959 84 84 PRO CG C 28.117 0.15 1 960 85 85 GLU H H 8.829 0.01 1 961 85 85 GLU HA H 3.950 0.01 1 962 85 85 GLU HB2 H 1.918 0.01 1 963 85 85 GLU HB3 H 2.032 0.01 1 964 85 85 GLU HG2 H 2.404 0.01 2 965 85 85 GLU HG3 H 2.257 0.01 2 966 85 85 GLU C C 179.320 0.15 1 967 85 85 GLU CA C 60.165 0.15 1 968 85 85 GLU CB C 28.710 0.15 1 969 85 85 GLU CG C 36.856 0.15 1 970 85 85 GLU N N 115.101 0.05 1 971 86 86 ARG H H 7.704 0.01 1 972 86 86 ARG HA H 4.187 0.01 1 973 86 86 ARG HB2 H 1.906 0.01 1 974 86 86 ARG HB3 H 2.017 0.01 1 975 86 86 ARG HD2 H 3.342 0.01 2 976 86 86 ARG HD3 H 3.288 0.01 2 977 86 86 ARG HE H 7.542 0.01 1 978 86 86 ARG HG2 H 1.873 0.01 2 979 86 86 ARG HG3 H 1.724 0.01 2 980 86 86 ARG HH11 H 6.865 0.01 4 981 86 86 ARG HH12 H 6.865 0.01 4 982 86 86 ARG HH21 H 6.865 0.01 4 983 86 86 ARG HH22 H 6.865 0.01 4 984 86 86 ARG C C 179.604 0.15 1 985 86 86 ARG CA C 57.597 0.15 1 986 86 86 ARG CB C 30.193 0.15 1 987 86 86 ARG CD C 42.822 0.15 1 988 86 86 ARG CG C 27.360 0.15 1 989 86 86 ARG N N 120.600 0.05 1 990 86 86 ARG NE N 85.249 0.05 1 991 87 87 LEU H H 8.052 0.01 1 992 87 87 LEU HA H 3.796 0.01 1 993 87 87 LEU HB2 H 1.513 0.01 1 994 87 87 LEU HB3 H 1.968 0.01 1 995 87 87 LEU HD1 H 0.700 0.01 2 996 87 87 LEU HD2 H 0.664 0.01 2 997 87 87 LEU HG H 1.602 0.01 1 998 87 87 LEU C C 177.823 0.15 1 999 87 87 LEU CA C 58.149 0.15 1 1000 87 87 LEU CB C 41.165 0.15 1 1001 87 87 LEU CD1 C 25.251 0.15 2 1002 87 87 LEU CD2 C 24.614 0.15 2 1003 87 87 LEU CG C 26.728 0.15 1 1004 87 87 LEU N N 120.446 0.05 1 1005 88 88 VAL H H 8.042 0.01 1 1006 88 88 VAL HA H 3.621 0.01 1 1007 88 88 VAL HB H 2.024 0.01 1 1008 88 88 VAL HG1 H 0.915 0.01 1 1009 88 88 VAL HG2 H 1.031 0.01 1 1010 88 88 VAL C C 178.586 0.15 1 1011 88 88 VAL CA C 66.182 0.15 1 1012 88 88 VAL CB C 31.858 0.15 1 1013 88 88 VAL CG1 C 21.050 0.15 1 1014 88 88 VAL CG2 C 23.115 0.15 1 1015 88 88 VAL N N 118.507 0.05 1 1016 89 89 GLU H H 7.406 0.01 1 1017 89 89 GLU HA H 3.919 0.01 1 1018 89 89 GLU HB2 H 1.995 0.01 1 1019 89 89 GLU HB3 H 2.043 0.01 1 1020 89 89 GLU HG2 H 2.267 0.01 2 1021 89 89 GLU HG3 H 2.102 0.01 2 1022 89 89 GLU C C 179.163 0.15 1 1023 89 89 GLU CA C 58.947 0.15 1 1024 89 89 GLU CB C 29.953 0.15 1 1025 89 89 GLU CG C 36.040 0.15 1 1026 89 89 GLU N N 118.424 0.05 1 1027 90 90 ALA H H 7.613 0.01 1 1028 90 90 ALA HA H 3.647 0.01 1 1029 90 90 ALA HB H 0.407 0.01 1 1030 90 90 ALA C C 178.698 0.15 1 1031 90 90 ALA CA C 54.170 0.15 1 1032 90 90 ALA CB C 17.994 0.15 1 1033 90 90 ALA N N 122.074 0.05 1 1034 91 91 GLU H H 8.242 0.01 1 1035 91 91 GLU HA H 3.747 0.01 1 1036 91 91 GLU HB2 H 1.943 0.01 1 1037 91 91 GLU HB3 H 2.156 0.01 1 1038 91 91 GLU HG2 H 2.405 0.01 2 1039 91 91 GLU HG3 H 2.311 0.01 2 1040 91 91 GLU C C 177.910 0.15 1 1041 91 91 GLU CA C 59.655 0.15 1 1042 91 91 GLU CB C 29.016 0.15 1 1043 91 91 GLU CG C 36.145 0.15 1 1044 91 91 GLU N N 119.740 0.05 1 1045 92 92 LYS H H 7.120 0.01 1 1046 92 92 LYS HA H 4.250 0.01 1 1047 92 92 LYS HB2 H 2.000 0.01 1 1048 92 92 LYS HB3 H 1.794 0.01 1 1049 92 92 LYS HD2 H 1.649 0.01 2 1050 92 92 LYS HD3 H 1.649 0.01 2 1051 92 92 LYS HE2 H 2.926 0.01 2 1052 92 92 LYS HE3 H 2.926 0.01 2 1053 92 92 LYS HG2 H 1.625 0.01 2 1054 92 92 LYS HG3 H 1.517 0.01 2 1055 92 92 LYS C C 176.400 0.15 1 1056 92 92 LYS CA C 56.513 0.15 1 1057 92 92 LYS CB C 32.794 0.15 1 1058 92 92 LYS CD C 29.253 0.15 1 1059 92 92 LYS CE C 42.200 0.15 1 1060 92 92 LYS CG C 25.100 0.15 1 1061 92 92 LYS N N 113.877 0.05 1 1062 93 93 SER H H 7.797 0.01 1 1063 93 93 SER HA H 4.609 0.01 1 1064 93 93 SER HB2 H 3.759 0.01 1 1065 93 93 SER HB3 H 3.882 0.01 1 1066 93 93 SER HG H 5.181 0.01 1 1067 93 93 SER C C 172.938 0.15 1 1068 93 93 SER CA C 56.495 0.15 1 1069 93 93 SER CB C 63.874 0.15 1 1070 93 93 SER N N 116.115 0.05 1 1071 94 94 TYR H H 8.728 0.01 1 1072 94 94 TYR HA H 4.692 0.01 1 1073 94 94 TYR HB2 H 3.156 0.01 1 1074 94 94 TYR HB3 H 3.567 0.01 1 1075 94 94 TYR HD1 H 6.873 0.01 3 1076 94 94 TYR HD2 H 6.873 0.01 3 1077 94 94 TYR HE1 H 6.603 0.01 3 1078 94 94 TYR HE2 H 6.603 0.01 3 1079 94 94 TYR C C 173.403 0.15 1 1080 94 94 TYR CA C 56.754 0.15 1 1081 94 94 TYR CB C 36.778 0.15 1 1082 94 94 TYR CD1 C 134.090 0.15 3 1083 94 94 TYR CD2 C 134.090 0.15 3 1084 94 94 TYR CE1 C 118.093 0.15 3 1085 94 94 TYR CE2 C 118.093 0.15 3 1086 94 94 TYR N N 122.630 0.05 1 1087 95 95 PHE H H 9.026 0.01 1 1088 95 95 PHE HA H 5.237 0.01 1 1089 95 95 PHE HB2 H 3.139 0.01 1 1090 95 95 PHE HB3 H 2.746 0.01 1 1091 95 95 PHE HD1 H 6.817 0.01 3 1092 95 95 PHE HD2 H 6.817 0.01 3 1093 95 95 PHE HE1 H 6.313 0.01 3 1094 95 95 PHE HE2 H 6.535 0.01 3 1095 95 95 PHE HZ H 6.535 0.01 1 1096 95 95 PHE C C 176.094 0.15 1 1097 95 95 PHE CA C 56.633 0.15 1 1098 95 95 PHE CB C 44.225 0.15 1 1099 95 95 PHE CD1 C 131.247 0.15 3 1100 95 95 PHE CD2 C 131.247 0.15 3 1101 95 95 PHE CE1 C 131.003 0.15 3 1102 95 95 PHE CE2 C 128.811 0.15 3 1103 95 95 PHE CZ C 128.811 0.15 1 1104 95 95 PHE N N 113.602 0.05 1 1105 96 96 ILE H H 8.708 0.01 1 1106 96 96 ILE HA H 5.017 0.01 1 1107 96 96 ILE HB H 1.681 0.01 1 1108 96 96 ILE HD1 H 0.794 0.01 1 1109 96 96 ILE HG12 H 1.585 0.01 9 1110 96 96 ILE HG13 H 1.163 0.01 9 1111 96 96 ILE HG2 H 0.912 0.01 1 1112 96 96 ILE C C 174.547 0.15 1 1113 96 96 ILE CA C 60.204 0.15 1 1114 96 96 ILE CB C 40.602 0.15 1 1115 96 96 ILE CD1 C 13.952 0.15 1 1116 96 96 ILE CG1 C 29.259 0.15 1 1117 96 96 ILE CG2 C 18.156 0.15 1 1118 96 96 ILE N N 120.369 0.05 1 1119 97 97 LEU H H 9.192 0.01 1 1120 97 97 LEU HA H 5.207 0.01 1 1121 97 97 LEU HB2 H 1.664 0.01 1 1122 97 97 LEU HB3 H 0.991 0.01 1 1123 97 97 LEU HD1 H 0.727 0.01 2 1124 97 97 LEU HD2 H 0.861 0.01 2 1125 97 97 LEU HG H 1.375 0.01 1 1126 97 97 LEU C C 173.458 0.15 1 1127 97 97 LEU CA C 53.346 0.15 1 1128 97 97 LEU CB C 44.720 0.15 1 1129 97 97 LEU CD1 C 27.654 0.15 2 1130 97 97 LEU CD2 C 24.259 0.15 2 1131 97 97 LEU CG C 27.650 0.15 1 1132 97 97 LEU N N 129.608 0.05 1 1133 98 98 ARG H H 8.890 0.01 1 1134 98 98 ARG HA H 5.109 0.01 1 1135 98 98 ARG HB2 H 2.014 0.01 1 1136 98 98 ARG HB3 H 1.813 0.01 1 1137 98 98 ARG HD2 H 3.325 0.01 2 1138 98 98 ARG HD3 H 2.984 0.01 2 1139 98 98 ARG HE H 7.008 0.01 1 1140 98 98 ARG HG2 H 1.550 0.01 2 1141 98 98 ARG HG3 H 1.408 0.01 2 1142 98 98 ARG HH11 H 6.485 0.01 4 1143 98 98 ARG HH12 H 6.485 0.01 4 1144 98 98 ARG HH21 H 6.485 0.01 4 1145 98 98 ARG HH22 H 6.485 0.01 4 1146 98 98 ARG CA C 54.141 0.15 1 1147 98 98 ARG CB C 33.911 0.15 1 1148 98 98 ARG CD C 43.956 0.15 1 1149 98 98 ARG CG C 24.499 0.15 1 1150 98 98 ARG N N 121.815 0.05 1 1151 98 98 ARG NE N 84.394 0.05 1 1152 99 99 MET H H 8.608 0.01 1 1153 99 99 MET HA H 3.909 0.01 1 1154 99 99 MET HB2 H 1.667 0.01 1 1155 99 99 MET HB3 H 1.566 0.01 1 1156 99 99 MET HE H 1.951 0.01 1 1157 99 99 MET HG2 H 1.972 0.01 2 1158 99 99 MET HG3 H 1.579 0.01 2 1159 99 99 MET C C 176.330 0.15 1 1160 99 99 MET CA C 55.803 0.15 1 1161 99 99 MET CB C 32.788 0.15 1 1162 99 99 MET CE C 17.110 0.15 1 1163 99 99 MET CG C 32.215 0.15 1 1164 99 99 MET N N 120.750 0.05 1 1165 100 100 LYS H H 8.265 0.01 1 1166 100 100 LYS HA H 4.047 0.01 1 1167 100 100 LYS HB2 H 1.481 0.01 1 1168 100 100 LYS HB3 H 1.212 0.01 1 1169 100 100 LYS HD2 H 1.258 0.01 2 1170 100 100 LYS HD3 H 1.204 0.01 2 1171 100 100 LYS HE2 H 2.499 0.01 2 1172 100 100 LYS HE3 H 2.499 0.01 2 1173 100 100 LYS HG2 H 0.878 0.01 2 1174 100 100 LYS HG3 H 0.735 0.01 2 1175 100 100 LYS CA C 54.709 0.15 1 1176 100 100 LYS CB C 32.532 0.15 1 1177 100 100 LYS CD C 29.472 0.15 1 1178 100 100 LYS CE C 41.640 0.15 1 1179 100 100 LYS CG C 25.124 0.15 1 1180 100 100 LYS N N 127.101 0.05 1 1181 101 101 PRO HA H 4.259 0.01 1 1182 101 101 PRO HB2 H 2.178 0.01 2 1183 101 101 PRO HB3 H 1.748 0.01 2 1184 101 101 PRO HD2 H 3.658 0.01 2 1185 101 101 PRO HD3 H 3.317 0.01 2 1186 101 101 PRO HG2 H 1.917 0.01 2 1187 101 101 PRO HG3 H 1.917 0.01 2 1188 101 101 PRO C C 176.577 0.15 1 1189 101 101 PRO CA C 63.196 0.15 1 1190 101 101 PRO CB C 32.014 0.15 1 1191 101 101 PRO CD C 50.349 0.15 1 1192 101 101 PRO CG C 27.424 0.15 1 1193 102 102 HIS H H 8.403 0.01 1 1194 102 102 HIS HA H 4.495 0.01 1 1195 102 102 HIS HB2 H 3.093 0.01 2 1196 102 102 HIS HB3 H 3.093 0.01 2 1197 102 102 HIS HD2 H 7.102 0.01 1 1198 102 102 HIS C C 174.578 0.15 1 1199 102 102 HIS CA C 55.700 0.15 1 1200 102 102 HIS CB C 29.546 0.15 1 1201 102 102 HIS CD2 C 120.041 0.15 1 1202 102 102 HIS N N 118.975 0.05 1 1203 103 103 ALA H H 8.218 0.01 1 1204 103 103 ALA HA H 4.251 0.01 1 1205 103 103 ALA HB H 1.304 0.01 1 1206 103 103 ALA C C 177.504 0.15 1 1207 103 103 ALA CA C 52.440 0.15 1 1208 103 103 ALA CB C 19.270 0.15 1 1209 103 103 ALA N N 125.221 0.05 1 1210 104 104 ILE H H 8.133 0.01 1 1211 104 104 ILE HA H 4.063 0.01 1 1212 104 104 ILE HB H 1.789 0.01 1 1213 104 104 ILE HD1 H 0.810 0.01 1 1214 104 104 ILE HG12 H 1.424 0.01 9 1215 104 104 ILE HG13 H 1.122 0.01 9 1216 104 104 ILE HG2 H 0.872 0.01 1 1217 104 104 ILE C C 175.965 0.15 1 1218 104 104 ILE CA C 61.142 0.15 1 1219 104 104 ILE CB C 38.678 0.15 1 1220 104 104 ILE CD1 C 12.898 0.15 1 1221 104 104 ILE CG1 C 27.278 0.15 1 1222 104 104 ILE CG2 C 17.471 0.15 1 1223 104 104 ILE N N 120.378 0.05 1 1224 105 105 ALA H H 8.327 0.01 1 1225 105 105 ALA HA H 4.298 0.01 1 1226 105 105 ALA HB H 1.355 0.01 1 1227 105 105 ALA C C 177.251 0.15 1 1228 105 105 ALA CA C 52.406 0.15 1 1229 105 105 ALA CB C 19.464 0.15 1 1230 105 105 ALA N N 127.791 0.05 1 1231 106 106 ASP H H 8.266 0.01 1 1232 106 106 ASP HA H 4.525 0.01 1 1233 106 106 ASP HB2 H 2.685 0.01 2 1234 106 106 ASP HB3 H 2.590 0.01 2 1235 106 106 ASP C C 175.153 0.15 1 1236 106 106 ASP CA C 54.483 0.15 1 1237 106 106 ASP CB C 40.974 0.15 1 1238 106 106 ASP N N 120.223 0.05 1 1239 107 107 ARG H H 7.784 0.01 1 1240 107 107 ARG HA H 4.133 0.01 1 1241 107 107 ARG HB2 H 1.814 0.01 2 1242 107 107 ARG HB3 H 1.689 0.01 2 1243 107 107 ARG HD2 H 3.150 0.01 2 1244 107 107 ARG HD3 H 3.150 0.01 2 1245 107 107 ARG HG2 H 1.546 0.01 2 1246 107 107 ARG HG3 H 1.546 0.01 2 1247 107 107 ARG CA C 57.321 0.15 1 1248 107 107 ARG CB C 31.473 0.15 1 1249 107 107 ARG CD C 43.491 0.15 1 1250 107 107 ARG CG C 26.852 0.15 1 1251 107 107 ARG N N 125.231 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 980 '981,982,983' '1142,1143,1144,1145' stop_ save_