data_25564 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Third Type III Domain from Human Fibronectin ; _BMRB_accession_number 25564 _BMRB_flat_file_name bmr25564.str _Entry_type original _Submission_date 2015-04-04 _Accession_date 2015-04-04 _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 Stine Jessica M. . 2 Sun Yizhi . . 3 Armstrong Geoffrey . . 4 Briknarova Klara . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 557 "13C chemical shifts" 439 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-20 update BMRB 'update entry citation' 2015-11-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25562 'PR domain from PRDM16' stop_ _Original_release_date 2015-11-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Unfolding of the Third Type III Domain from Human Fibronectin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26517579 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stine Jessica M. . 2 Sun Yizhi . . 3 Armstrong Geoffrey . . 4 Briknarova Klara . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6724 _Page_last 6733 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Third Type III Domain from Human Fibronectin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11337.317 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GSHMGTTTAPDAPPDPTVDQ VDDTSIVVRWSRPQAPITGY RIVYSPSVEGSSTELNLPET ANSVTLSDLQPGVQYNITIY AVEENQESTPVVIQQETTGT PRSDGT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLY 6 THR 7 THR 8 THR 9 ALA 10 PRO 11 ASP 12 ALA 13 PRO 14 PRO 15 ASP 16 PRO 17 THR 18 VAL 19 ASP 20 GLN 21 VAL 22 ASP 23 ASP 24 THR 25 SER 26 ILE 27 VAL 28 VAL 29 ARG 30 TRP 31 SER 32 ARG 33 PRO 34 GLN 35 ALA 36 PRO 37 ILE 38 THR 39 GLY 40 TYR 41 ARG 42 ILE 43 VAL 44 TYR 45 SER 46 PRO 47 SER 48 VAL 49 GLU 50 GLY 51 SER 52 SER 53 THR 54 GLU 55 LEU 56 ASN 57 LEU 58 PRO 59 GLU 60 THR 61 ALA 62 ASN 63 SER 64 VAL 65 THR 66 LEU 67 SER 68 ASP 69 LEU 70 GLN 71 PRO 72 GLY 73 VAL 74 GLN 75 TYR 76 ASN 77 ILE 78 THR 79 ILE 80 TYR 81 ALA 82 VAL 83 GLU 84 GLU 85 ASN 86 GLN 87 GLU 88 SER 89 THR 90 PRO 91 VAL 92 VAL 93 ILE 94 GLN 95 GLN 96 GLU 97 THR 98 THR 99 GLY 100 THR 101 PRO 102 ARG 103 SER 104 ASP 105 GLY 106 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P02751 fibronectin . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity 'recombinant technology' . Escherichia coli BL21-CodonPlus(DE3)-RIPL pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.6 mM '[U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.6 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.6 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' entity 0.9 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Agilent . . stop_ loop_ _Task collection stop_ _Details . save_ 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 processing stop_ _Details . save_ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'generation of torsion angle restraints' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR System' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR System' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_HBCB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCB(CGCD)HD' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_15N_HMQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HMQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_DQF-COSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_13C/15N-filtered_13C/15N-edited_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered 13C/15N-edited NOESY' _Sample_label $sample_5 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' 0.17 . M pH 7.5 . pH pressure 1 . atm temperature 298.15 . 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 4.755 internal indirect . . . 0.251449530 water H 1 protons ppm 4.755 internal direct . . . 1.0 water N 15 protons ppm 4.755 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D HBCB(CGCD)HD' '3D 1H-15N NOESY' '2D 15N HMQC' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 13C/15N-filtered 13C/15N-edited NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 3.710 0.020 1 2 1 1 GLY HA3 H 3.710 0.020 1 3 1 1 GLY CA C 44.702 0.000 1 4 3 3 HIS HA H 4.623 0.022 1 5 3 3 HIS HB2 H 3.099 0.019 1 6 3 3 HIS HB3 H 3.099 0.019 1 7 3 3 HIS HD2 H 7.003 0.011 1 8 3 3 HIS HE1 H 7.751 0.017 1 9 3 3 HIS CA C 56.936 0.180 1 10 3 3 HIS CB C 31.271 0.114 1 11 3 3 HIS CD2 C 119.863 0.000 1 12 3 3 HIS CE1 C 138.820 0.000 1 13 3 3 HIS ND1 N 227.486 0.000 1 14 3 3 HIS NE2 N 179.982 0.004 1 15 4 4 MET HE H 2.088 0.016 1 16 4 4 MET CE C 17.051 0.009 1 17 7 7 THR HA H 4.470 0.012 1 18 7 7 THR HB H 4.259 0.028 1 19 7 7 THR HG2 H 1.189 0.019 1 20 7 7 THR CA C 61.923 0.042 1 21 7 7 THR CB C 70.142 0.138 1 22 7 7 THR CG2 C 22.047 0.239 1 23 8 8 THR H H 8.238 0.000 1 24 8 8 THR HA H 4.371 0.005 1 25 8 8 THR HB H 4.198 0.014 1 26 8 8 THR HG2 H 1.196 0.007 1 27 8 8 THR C C 173.590 0.000 1 28 8 8 THR CA C 61.606 0.087 1 29 8 8 THR CB C 70.303 0.038 1 30 8 8 THR CG2 C 21.849 0.024 1 31 8 8 THR N N 116.706 0.000 1 32 9 9 ALA H H 8.220 0.011 1 33 9 9 ALA HA H 4.293 0.014 1 34 9 9 ALA HB H 1.365 0.005 1 35 9 9 ALA C C 175.005 0.000 1 36 9 9 ALA CA C 50.813 0.067 1 37 9 9 ALA CB C 18.430 0.036 1 38 9 9 ALA N N 127.030 0.049 1 39 10 10 PRO HA H 4.329 0.014 1 40 10 10 PRO HB2 H 2.215 0.012 1 41 10 10 PRO HB3 H 1.750 0.009 1 42 10 10 PRO HG2 H 1.762 0.006 2 43 10 10 PRO HG3 H 1.705 0.011 2 44 10 10 PRO HD2 H 3.585 0.007 2 45 10 10 PRO HD3 H 3.240 0.006 2 46 10 10 PRO C C 175.138 0.000 1 47 10 10 PRO CA C 62.797 0.091 1 48 10 10 PRO CB C 31.837 0.147 1 49 10 10 PRO CG C 27.267 0.011 1 50 10 10 PRO CD C 50.060 0.032 1 51 11 11 ASP H H 9.038 0.009 1 52 11 11 ASP HA H 4.410 0.008 1 53 11 11 ASP HB2 H 2.629 0.008 2 54 11 11 ASP HB3 H 2.748 0.013 2 55 11 11 ASP C C 174.009 0.000 1 56 11 11 ASP CA C 53.383 0.070 1 57 11 11 ASP CB C 39.829 0.045 1 58 11 11 ASP N N 116.244 0.083 1 59 12 12 ALA H H 7.944 0.008 1 60 12 12 ALA HA H 4.467 0.011 1 61 12 12 ALA HB H 1.297 0.007 1 62 12 12 ALA C C 175.669 0.000 1 63 12 12 ALA CA C 50.240 0.038 1 64 12 12 ALA CB C 17.910 0.029 1 65 12 12 ALA N N 120.012 0.054 1 66 13 13 PRO HA H 4.489 0.009 1 67 13 13 PRO HB2 H 2.475 0.013 1 68 13 13 PRO HB3 H 2.419 0.014 1 69 13 13 PRO HG2 H 1.729 0.015 2 70 13 13 PRO HG3 H 1.581 0.006 2 71 13 13 PRO HD2 H 3.709 0.011 2 72 13 13 PRO HD3 H 3.386 0.008 2 73 13 13 PRO CA C 61.325 0.035 1 74 13 13 PRO CB C 31.829 0.200 1 75 13 13 PRO CG C 28.637 0.042 1 76 13 13 PRO CD C 49.754 0.091 1 77 14 14 PRO HA H 4.486 0.010 1 78 14 14 PRO HB2 H 1.898 0.009 1 79 14 14 PRO HB3 H 2.286 0.006 1 80 14 14 PRO HG2 H 2.024 0.005 2 81 14 14 PRO HG3 H 1.856 0.004 2 82 14 14 PRO HD2 H 3.798 0.007 2 83 14 14 PRO HD3 H 3.653 0.010 2 84 14 14 PRO C C 175.966 0.000 1 85 14 14 PRO CA C 62.995 0.101 1 86 14 14 PRO CB C 32.629 0.108 1 87 14 14 PRO CG C 27.476 0.038 1 88 14 14 PRO CD C 50.706 0.012 1 89 15 15 ASP H H 8.470 0.009 1 90 15 15 ASP HA H 4.558 0.005 1 91 15 15 ASP HB2 H 2.619 0.005 2 92 15 15 ASP HB3 H 2.733 0.005 2 93 15 15 ASP C C 173.011 0.000 1 94 15 15 ASP CA C 54.230 0.060 1 95 15 15 ASP CB C 41.322 0.039 1 96 15 15 ASP N N 117.405 0.048 1 97 16 16 PRO HA H 5.352 0.008 1 98 16 16 PRO HB2 H 1.806 0.017 1 99 16 16 PRO HB3 H 1.746 0.019 1 100 16 16 PRO HG2 H 2.116 0.004 2 101 16 16 PRO HG3 H 1.790 0.008 2 102 16 16 PRO HD2 H 3.776 0.007 2 103 16 16 PRO HD3 H 3.654 0.007 2 104 16 16 PRO C C 177.534 0.000 1 105 16 16 PRO CA C 63.604 0.052 1 106 16 16 PRO CB C 31.484 0.050 1 107 16 16 PRO CG C 28.467 0.040 1 108 16 16 PRO CD C 50.404 0.086 1 109 17 17 THR H H 9.415 0.005 1 110 17 17 THR HA H 4.563 0.008 1 111 17 17 THR HB H 3.919 0.006 1 112 17 17 THR HG2 H 1.090 0.007 1 113 17 17 THR C C 172.578 0.000 1 114 17 17 THR CA C 61.093 0.040 1 115 17 17 THR CB C 72.478 0.152 1 116 17 17 THR CG2 C 20.945 0.055 1 117 17 17 THR N N 117.955 0.063 1 118 18 18 VAL H H 8.645 0.007 1 119 18 18 VAL HA H 4.372 0.014 1 120 18 18 VAL HB H 1.958 0.007 1 121 18 18 VAL HG1 H 0.753 0.007 2 122 18 18 VAL HG2 H 0.944 0.006 2 123 18 18 VAL C C 175.392 0.000 1 124 18 18 VAL CA C 62.850 0.112 1 125 18 18 VAL CB C 32.074 0.093 1 126 18 18 VAL CG1 C 21.964 0.114 2 127 18 18 VAL CG2 C 21.841 0.173 2 128 18 18 VAL N N 124.494 0.026 1 129 19 19 ASP H H 8.805 0.012 1 130 19 19 ASP HA H 4.723 0.007 1 131 19 19 ASP HB2 H 2.218 0.005 2 132 19 19 ASP HB3 H 2.429 0.006 2 133 19 19 ASP C C 175.427 0.000 1 134 19 19 ASP CA C 54.903 0.055 1 135 19 19 ASP CB C 44.271 0.023 1 136 19 19 ASP N N 129.904 0.020 1 137 20 20 GLN H H 7.431 0.008 1 138 20 20 GLN HA H 4.450 0.009 1 139 20 20 GLN HB2 H 1.869 0.009 2 140 20 20 GLN HB3 H 1.944 0.004 2 141 20 20 GLN HG2 H 2.239 0.008 2 142 20 20 GLN HG3 H 2.216 0.007 2 143 20 20 GLN HE21 H 7.440 0.004 1 144 20 20 GLN HE22 H 6.648 0.005 1 145 20 20 GLN C C 173.593 0.000 1 146 20 20 GLN CA C 55.945 0.109 1 147 20 20 GLN CB C 31.989 0.145 1 148 20 20 GLN CG C 33.954 0.036 1 149 20 20 GLN CD C 180.468 0.000 1 150 20 20 GLN N N 115.835 0.055 1 151 20 20 GLN NE2 N 111.660 0.050 1 152 21 21 VAL H H 8.317 0.006 1 153 21 21 VAL HA H 4.719 0.007 1 154 21 21 VAL HB H 1.967 0.006 1 155 21 21 VAL HG1 H 1.088 0.018 2 156 21 21 VAL HG2 H 1.103 0.015 2 157 21 21 VAL C C 173.753 0.000 1 158 21 21 VAL CA C 61.319 0.104 1 159 21 21 VAL CB C 35.003 0.017 1 160 21 21 VAL CG1 C 21.914 0.004 2 161 21 21 VAL CG2 C 21.264 0.071 2 162 21 21 VAL N N 122.956 0.085 1 163 22 22 ASP H H 8.778 0.010 1 164 22 22 ASP HA H 4.754 0.006 1 165 22 22 ASP HB2 H 2.751 0.006 2 166 22 22 ASP HB3 H 3.035 0.007 2 167 22 22 ASP C C 176.114 0.000 1 168 22 22 ASP CA C 53.639 0.084 1 169 22 22 ASP CB C 41.377 0.016 1 170 22 22 ASP N N 129.722 0.124 1 171 23 23 ASP H H 8.049 0.007 1 172 23 23 ASP HA H 4.634 0.007 1 173 23 23 ASP HB2 H 2.600 0.008 2 174 23 23 ASP HB3 H 2.664 0.008 2 175 23 23 ASP C C 175.820 0.000 1 176 23 23 ASP CA C 56.327 0.090 1 177 23 23 ASP CB C 40.906 0.016 1 178 23 23 ASP N N 115.970 0.059 1 179 24 24 THR H H 7.392 0.009 1 180 24 24 THR HA H 4.566 0.009 1 181 24 24 THR HB H 4.594 0.006 1 182 24 24 THR HG2 H 1.063 0.009 1 183 24 24 THR C C 174.274 0.000 1 184 24 24 THR CA C 59.595 0.040 1 185 24 24 THR CB C 71.670 0.136 1 186 24 24 THR CG2 C 21.177 0.027 1 187 24 24 THR N N 97.756 0.037 1 188 25 25 SER H H 7.693 0.007 1 189 25 25 SER HA H 5.440 0.008 1 190 25 25 SER HB2 H 3.482 0.006 2 191 25 25 SER HB3 H 3.795 0.008 2 192 25 25 SER C C 171.891 0.000 1 193 25 25 SER CA C 57.670 0.052 1 194 25 25 SER CB C 67.439 0.075 1 195 25 25 SER N N 116.249 0.052 1 196 26 26 ILE H H 8.141 0.013 1 197 26 26 ILE HA H 4.414 0.013 1 198 26 26 ILE HB H 1.159 0.008 1 199 26 26 ILE HG12 H 1.452 0.008 2 200 26 26 ILE HG13 H 0.811 0.009 2 201 26 26 ILE HG2 H 0.688 0.010 1 202 26 26 ILE HD1 H 0.536 0.007 1 203 26 26 ILE C C 174.020 0.000 1 204 26 26 ILE CA C 61.134 0.090 1 205 26 26 ILE CB C 45.088 0.056 1 206 26 26 ILE CG1 C 29.096 0.036 1 207 26 26 ILE CG2 C 18.481 0.032 1 208 26 26 ILE CD1 C 14.752 0.047 1 209 26 26 ILE N N 118.594 0.080 1 210 27 27 VAL H H 8.642 0.013 1 211 27 27 VAL HA H 4.973 0.008 1 212 27 27 VAL HB H 1.873 0.010 1 213 27 27 VAL HG1 H 0.769 0.006 2 214 27 27 VAL HG2 H 0.947 0.006 2 215 27 27 VAL C C 175.692 0.000 1 216 27 27 VAL CA C 61.449 0.054 1 217 27 27 VAL CB C 33.813 0.036 1 218 27 27 VAL CG1 C 20.696 0.029 2 219 27 27 VAL CG2 C 21.161 0.030 2 220 27 27 VAL N N 126.778 0.068 1 221 28 28 VAL H H 8.656 0.007 1 222 28 28 VAL HA H 4.860 0.006 1 223 28 28 VAL HB H 1.958 0.005 1 224 28 28 VAL HG1 H 0.843 0.007 2 225 28 28 VAL HG2 H 1.014 0.010 2 226 28 28 VAL C C 173.467 0.000 1 227 28 28 VAL CA C 60.454 0.092 1 228 28 28 VAL CB C 34.952 0.053 1 229 28 28 VAL CG1 C 22.318 0.036 2 230 28 28 VAL CG2 C 22.226 0.038 2 231 28 28 VAL N N 127.624 0.066 1 232 29 29 ARG H H 9.075 0.008 1 233 29 29 ARG HA H 4.717 0.009 1 234 29 29 ARG HB2 H 1.548 0.006 1 235 29 29 ARG HB3 H 1.548 0.006 1 236 29 29 ARG HG2 H 1.388 0.009 1 237 29 29 ARG HG3 H 1.388 0.009 1 238 29 29 ARG HD2 H 2.965 0.005 1 239 29 29 ARG HD3 H 2.965 0.005 1 240 29 29 ARG C C 174.147 0.000 1 241 29 29 ARG CA C 54.866 0.064 1 242 29 29 ARG CB C 34.191 0.029 1 243 29 29 ARG CG C 27.473 0.033 1 244 29 29 ARG CD C 43.259 0.028 1 245 29 29 ARG N N 123.905 0.096 1 246 30 30 TRP H H 7.512 0.010 1 247 30 30 TRP HA H 4.846 0.007 1 248 30 30 TRP HB2 H 3.039 0.008 2 249 30 30 TRP HB3 H 3.173 0.010 2 250 30 30 TRP HD1 H 6.978 0.006 1 251 30 30 TRP HE1 H 7.676 0.011 1 252 30 30 TRP HE3 H 6.798 0.008 1 253 30 30 TRP HZ2 H 5.993 0.008 1 254 30 30 TRP HZ3 H 6.433 0.006 1 255 30 30 TRP HH2 H 6.245 0.007 1 256 30 30 TRP C C 174.778 0.000 1 257 30 30 TRP CA C 57.535 0.055 1 258 30 30 TRP CB C 30.298 0.046 1 259 30 30 TRP CD1 C 126.542 0.052 1 260 30 30 TRP CE2 C 137.786 0.000 1 261 30 30 TRP CE3 C 119.134 0.175 1 262 30 30 TRP CZ2 C 112.775 0.086 1 263 30 30 TRP CZ3 C 120.821 0.106 1 264 30 30 TRP CH2 C 122.949 0.090 1 265 30 30 TRP N N 116.284 0.046 1 266 30 30 TRP NE1 N 127.845 0.038 1 267 31 31 SER HA H 4.747 0.013 1 268 31 31 SER HB2 H 3.804 0.013 2 269 31 31 SER HB3 H 3.940 0.004 2 270 31 31 SER C C 172.773 0.000 1 271 31 31 SER CA C 57.875 0.046 1 272 31 31 SER CB C 64.093 0.029 1 273 32 32 ARG H H 8.337 0.008 1 274 32 32 ARG HA H 4.879 0.008 1 275 32 32 ARG HB2 H 1.893 0.016 2 276 32 32 ARG HB3 H 1.911 0.005 2 277 32 32 ARG HG2 H 2.152 0.007 2 278 32 32 ARG HG3 H 1.901 0.007 2 279 32 32 ARG HD2 H 3.308 0.009 2 280 32 32 ARG HD3 H 3.262 0.016 2 281 32 32 ARG C C 175.788 0.000 1 282 32 32 ARG CA C 55.285 0.071 1 283 32 32 ARG CB C 31.420 0.094 1 284 32 32 ARG CG C 27.233 0.063 1 285 32 32 ARG CD C 43.942 0.103 1 286 32 32 ARG N N 122.062 0.051 1 287 33 33 PRO HA H 4.476 0.009 1 288 33 33 PRO HB2 H 2.021 0.009 1 289 33 33 PRO HB3 H 2.411 0.010 1 290 33 33 PRO HG2 H 2.030 0.009 2 291 33 33 PRO HG3 H 1.814 0.006 2 292 33 33 PRO HD2 H 4.345 0.006 2 293 33 33 PRO HD3 H 3.969 0.007 2 294 33 33 PRO C C 175.739 0.000 1 295 33 33 PRO CA C 62.966 0.093 1 296 33 33 PRO CB C 32.975 0.045 1 297 33 33 PRO CG C 28.278 0.078 1 298 33 33 PRO CD C 52.132 0.087 1 299 34 34 GLN H H 10.310 0.012 1 300 34 34 GLN HA H 4.154 0.007 1 301 34 34 GLN HB2 H 2.033 0.006 2 302 34 34 GLN HB3 H 2.119 0.011 2 303 34 34 GLN HG2 H 2.452 0.011 2 304 34 34 GLN HG3 H 2.422 0.011 2 305 34 34 GLN HE21 H 7.643 0.006 1 306 34 34 GLN HE22 H 6.837 0.005 1 307 34 34 GLN C C 177.396 0.000 1 308 34 34 GLN CA C 57.503 0.105 1 309 34 34 GLN CB C 29.646 0.069 1 310 34 34 GLN CG C 34.472 0.097 1 311 34 34 GLN CD C 180.684 0.000 1 312 34 34 GLN N N 122.510 0.067 1 313 34 34 GLN NE2 N 113.032 0.077 1 314 35 35 ALA H H 8.725 0.011 1 315 35 35 ALA HA H 4.478 0.009 1 316 35 35 ALA HB H 1.448 0.008 1 317 35 35 ALA C C 174.959 0.000 1 318 35 35 ALA CA C 50.867 0.122 1 319 35 35 ALA CB C 19.170 0.034 1 320 35 35 ALA N N 123.797 0.074 1 321 36 36 PRO HA H 4.583 0.005 1 322 36 36 PRO HB2 H 2.029 0.006 1 323 36 36 PRO HB3 H 2.029 0.006 1 324 36 36 PRO HG2 H 2.048 0.008 2 325 36 36 PRO HG3 H 1.965 0.006 2 326 36 36 PRO HD2 H 3.681 0.005 2 327 36 36 PRO HD3 H 3.585 0.005 2 328 36 36 PRO C C 175.555 0.000 1 329 36 36 PRO CA C 63.002 0.036 1 330 36 36 PRO CB C 29.975 0.050 1 331 36 36 PRO CG C 27.883 0.061 1 332 36 36 PRO CD C 50.254 0.071 1 333 37 37 ILE H H 7.946 0.007 1 334 37 37 ILE HA H 4.400 0.010 1 335 37 37 ILE HB H 2.214 0.008 1 336 37 37 ILE HG12 H 1.287 0.009 2 337 37 37 ILE HG13 H 1.094 0.006 2 338 37 37 ILE HG2 H 0.841 0.010 1 339 37 37 ILE HD1 H 0.663 0.009 1 340 37 37 ILE C C 176.204 0.000 1 341 37 37 ILE CA C 61.111 0.108 1 342 37 37 ILE CB C 41.642 0.046 1 343 37 37 ILE CG1 C 25.831 0.065 1 344 37 37 ILE CG2 C 20.015 0.034 1 345 37 37 ILE CD1 C 15.300 0.066 1 346 37 37 ILE N N 114.656 0.079 1 347 38 38 THR H H 9.767 0.007 1 348 38 38 THR HA H 4.576 0.008 1 349 38 38 THR HB H 4.493 0.011 1 350 38 38 THR HG2 H 1.266 0.007 1 351 38 38 THR C C 175.325 0.000 1 352 38 38 THR CA C 61.858 0.097 1 353 38 38 THR CB C 69.971 0.000 1 354 38 38 THR CG2 C 22.327 0.058 1 355 38 38 THR N N 109.332 0.045 1 356 39 39 GLY H H 7.641 0.007 1 357 39 39 GLY HA2 H 4.423 0.009 2 358 39 39 GLY HA3 H 3.579 0.007 2 359 39 39 GLY C C 169.390 0.000 1 360 39 39 GLY CA C 45.640 0.045 1 361 39 39 GLY N N 109.326 0.051 1 362 40 40 TYR H H 8.470 0.008 1 363 40 40 TYR HA H 5.352 0.006 1 364 40 40 TYR HB2 H 2.430 0.006 2 365 40 40 TYR HB3 H 2.719 0.008 2 366 40 40 TYR HD1 H 6.843 0.012 3 367 40 40 TYR HD2 H 6.843 0.012 3 368 40 40 TYR HE1 H 6.696 0.009 3 369 40 40 TYR HE2 H 6.696 0.009 3 370 40 40 TYR HH H 9.552 0.003 1 371 40 40 TYR C C 174.719 0.000 1 372 40 40 TYR CA C 56.989 0.042 1 373 40 40 TYR CB C 43.319 0.063 1 374 40 40 TYR CD1 C 133.366 0.031 3 375 40 40 TYR CD2 C 133.366 0.031 3 376 40 40 TYR CE1 C 118.300 0.000 3 377 40 40 TYR CE2 C 118.300 0.000 3 378 40 40 TYR N N 113.638 0.048 1 379 41 41 ARG H H 9.148 0.008 1 380 41 41 ARG HA H 5.282 0.007 1 381 41 41 ARG HB2 H 1.528 0.008 2 382 41 41 ARG HB3 H 1.739 0.010 2 383 41 41 ARG HG2 H 1.511 0.010 2 384 41 41 ARG HG3 H 1.208 0.008 2 385 41 41 ARG HD2 H 3.155 0.011 2 386 41 41 ARG HD3 H 2.778 0.006 2 387 41 41 ARG HE H 8.201 0.013 1 388 41 41 ARG C C 173.714 0.000 1 389 41 41 ARG CA C 55.769 0.097 1 390 41 41 ARG CB C 34.701 0.027 1 391 41 41 ARG CG C 28.636 0.057 1 392 41 41 ARG CD C 43.670 0.054 1 393 41 41 ARG N N 125.140 0.047 1 394 41 41 ARG NE N 83.667 0.048 1 395 42 42 ILE H H 9.237 0.007 1 396 42 42 ILE HA H 5.342 0.009 1 397 42 42 ILE HB H 1.911 0.006 1 398 42 42 ILE HG12 H 1.347 0.013 2 399 42 42 ILE HG13 H 1.239 0.018 2 400 42 42 ILE HG2 H 0.874 0.009 1 401 42 42 ILE HD1 H 0.595 0.007 1 402 42 42 ILE C C 174.706 0.000 1 403 42 42 ILE CA C 58.783 0.067 1 404 42 42 ILE CB C 40.394 0.041 1 405 42 42 ILE CG1 C 29.018 0.036 1 406 42 42 ILE CG2 C 17.905 0.037 1 407 42 42 ILE CD1 C 14.120 0.042 1 408 42 42 ILE N N 126.999 0.054 1 409 43 43 VAL H H 9.369 0.007 1 410 43 43 VAL HA H 5.348 0.005 1 411 43 43 VAL HB H 2.054 0.006 1 412 43 43 VAL HG1 H 0.972 0.009 2 413 43 43 VAL HG2 H 1.059 0.009 2 414 43 43 VAL C C 175.795 0.000 1 415 43 43 VAL CA C 60.604 0.047 1 416 43 43 VAL CB C 35.179 0.066 1 417 43 43 VAL CG1 C 21.758 0.028 2 418 43 43 VAL CG2 C 21.646 0.075 2 419 43 43 VAL N N 126.775 0.060 1 420 44 44 TYR H H 9.253 0.008 1 421 44 44 TYR HA H 6.244 0.005 1 422 44 44 TYR HB2 H 2.882 0.011 1 423 44 44 TYR HB3 H 2.882 0.011 1 424 44 44 TYR HD1 H 6.773 0.007 3 425 44 44 TYR HD2 H 6.773 0.007 3 426 44 44 TYR HE1 H 6.650 0.007 3 427 44 44 TYR HE2 H 6.650 0.007 3 428 44 44 TYR C C 174.353 0.000 1 429 44 44 TYR CA C 55.410 0.047 1 430 44 44 TYR CB C 43.350 0.048 1 431 44 44 TYR CD1 C 133.356 0.064 3 432 44 44 TYR CD2 C 133.356 0.064 3 433 44 44 TYR CE1 C 118.482 0.067 3 434 44 44 TYR CE2 C 118.482 0.067 3 435 44 44 TYR N N 122.788 0.052 1 436 45 45 SER H H 8.797 0.005 1 437 45 45 SER HA H 5.208 0.003 1 438 45 45 SER HB2 H 3.776 0.006 1 439 45 45 SER HB3 H 3.776 0.006 1 440 45 45 SER C C 171.693 0.000 1 441 45 45 SER CA C 55.870 0.031 1 442 45 45 SER CB C 65.646 0.100 1 443 45 45 SER N N 114.339 0.035 1 444 46 46 PRO HA H 4.386 0.008 1 445 46 46 PRO HB2 H 1.822 0.004 1 446 46 46 PRO HB3 H 1.937 0.010 1 447 46 46 PRO HG2 H 2.181 0.012 2 448 46 46 PRO HG3 H 1.995 0.004 2 449 46 46 PRO HD2 H 3.949 0.010 2 450 46 46 PRO HD3 H 3.796 0.011 2 451 46 46 PRO C C 177.666 0.000 1 452 46 46 PRO CA C 62.692 0.170 1 453 46 46 PRO CB C 32.017 0.061 1 454 46 46 PRO CG C 27.694 0.023 1 455 46 46 PRO CD C 51.090 0.109 1 456 47 47 SER H H 8.648 0.007 1 457 47 47 SER HA H 4.069 0.005 1 458 47 47 SER HB2 H 3.761 0.011 2 459 47 47 SER HB3 H 3.772 0.010 2 460 47 47 SER C C 175.055 0.000 1 461 47 47 SER CA C 60.992 0.038 1 462 47 47 SER CB C 63.541 0.075 1 463 47 47 SER N N 118.732 0.031 1 464 48 48 VAL H H 7.640 0.008 1 465 48 48 VAL HA H 4.082 0.008 1 466 48 48 VAL HB H 2.116 0.005 1 467 48 48 VAL HG1 H 0.885 0.008 2 468 48 48 VAL HG2 H 0.909 0.007 2 469 48 48 VAL C C 175.456 0.000 1 470 48 48 VAL CA C 62.987 0.124 1 471 48 48 VAL CB C 32.869 0.045 1 472 48 48 VAL CG1 C 20.555 0.051 2 473 48 48 VAL CG2 C 21.520 0.040 2 474 48 48 VAL N N 117.213 0.077 1 475 49 49 GLU H H 8.150 0.008 1 476 49 49 GLU HA H 4.148 0.011 1 477 49 49 GLU HB2 H 1.974 0.006 2 478 49 49 GLU HB3 H 2.094 0.007 2 479 49 49 GLU HG2 H 2.292 0.005 2 480 49 49 GLU HG3 H 2.212 0.013 2 481 49 49 GLU C C 176.081 0.000 1 482 49 49 GLU CA C 57.174 0.151 1 483 49 49 GLU CB C 30.168 0.056 1 484 49 49 GLU CG C 36.413 0.015 1 485 49 49 GLU N N 119.528 0.057 1 486 50 50 GLY H H 8.144 0.008 1 487 50 50 GLY HA2 H 4.020 0.009 1 488 50 50 GLY HA3 H 4.020 0.009 1 489 50 50 GLY C C 173.617 0.000 1 490 50 50 GLY CA C 45.410 0.084 1 491 50 50 GLY N N 108.013 0.073 1 492 51 51 SER H H 8.248 0.000 1 493 51 51 SER HA H 4.604 0.006 1 494 51 51 SER HB2 H 3.855 0.014 2 495 51 51 SER HB3 H 3.895 0.007 2 496 51 51 SER CA C 58.145 0.045 1 497 51 51 SER CB C 64.429 0.043 1 498 51 51 SER N N 115.893 0.000 1 499 52 52 SER HA H 4.795 0.005 1 500 52 52 SER HB2 H 3.704 0.012 1 501 52 52 SER HB3 H 3.704 0.012 1 502 52 52 SER C C 173.840 0.000 1 503 52 52 SER CA C 58.319 0.042 1 504 52 52 SER CB C 65.231 0.034 1 505 53 53 THR H H 8.344 0.008 1 506 53 53 THR HA H 4.294 0.008 1 507 53 53 THR HB H 2.653 0.005 1 508 53 53 THR HG2 H 1.146 0.005 1 509 53 53 THR C C 171.241 0.000 1 510 53 53 THR CA C 62.799 0.063 1 511 53 53 THR CB C 70.995 0.068 1 512 53 53 THR CG2 C 21.745 0.037 1 513 53 53 THR N N 121.052 0.045 1 514 54 54 GLU H H 8.458 0.006 1 515 54 54 GLU HA H 5.614 0.006 1 516 54 54 GLU HB2 H 1.952 0.006 1 517 54 54 GLU HB3 H 1.953 0.007 1 518 54 54 GLU HG2 H 2.107 0.005 2 519 54 54 GLU HG3 H 1.974 0.007 2 520 54 54 GLU C C 175.175 0.000 1 521 54 54 GLU CA C 54.512 0.037 1 522 54 54 GLU CB C 33.671 0.023 1 523 54 54 GLU CG C 37.783 0.042 1 524 54 54 GLU N N 125.190 0.055 1 525 55 55 LEU H H 9.755 0.012 1 526 55 55 LEU HA H 4.855 0.006 1 527 55 55 LEU HB2 H 1.605 0.005 2 528 55 55 LEU HB3 H 1.709 0.009 2 529 55 55 LEU HG H 1.053 0.004 1 530 55 55 LEU HD1 H 0.983 0.008 1 531 55 55 LEU HD2 H 0.983 0.008 1 532 55 55 LEU C C 175.121 0.000 1 533 55 55 LEU CA C 54.006 0.072 1 534 55 55 LEU CB C 45.736 0.040 1 535 55 55 LEU CG C 24.244 0.054 1 536 55 55 LEU CD1 C 26.443 0.041 1 537 55 55 LEU CD2 C 26.443 0.041 1 538 55 55 LEU N N 125.745 0.059 1 539 56 56 ASN H H 8.727 0.010 1 540 56 56 ASN HA H 5.564 0.009 1 541 56 56 ASN HB2 H 2.703 0.012 1 542 56 56 ASN HB3 H 2.703 0.012 1 543 56 56 ASN HD21 H 7.485 0.006 1 544 56 56 ASN HD22 H 7.285 0.007 1 545 56 56 ASN C C 174.180 0.000 1 546 56 56 ASN CA C 53.275 0.107 1 547 56 56 ASN CB C 41.451 0.056 1 548 56 56 ASN CG C 177.180 0.000 1 549 56 56 ASN N N 120.517 0.038 1 550 56 56 ASN ND2 N 113.384 0.088 1 551 57 57 LEU H H 9.075 0.008 1 552 57 57 LEU HA H 5.135 0.006 1 553 57 57 LEU HB2 H 1.800 0.007 2 554 57 57 LEU HB3 H 1.925 0.009 2 555 57 57 LEU HG H 1.718 0.010 1 556 57 57 LEU HD1 H 1.015 0.006 2 557 57 57 LEU HD2 H 1.090 0.005 2 558 57 57 LEU C C 174.960 0.000 1 559 57 57 LEU CA C 52.125 0.065 1 560 57 57 LEU CB C 44.808 0.030 1 561 57 57 LEU CG C 27.813 0.158 1 562 57 57 LEU CD1 C 26.822 0.033 2 563 57 57 LEU CD2 C 23.756 0.043 2 564 57 57 LEU N N 123.534 0.041 1 565 58 58 PRO HA H 5.055 0.007 1 566 58 58 PRO HB2 H 2.280 0.013 1 567 58 58 PRO HB3 H 2.571 0.005 1 568 58 58 PRO HG2 H 2.227 0.014 2 569 58 58 PRO HG3 H 2.037 0.010 2 570 58 58 PRO HD2 H 3.940 0.011 2 571 58 58 PRO HD3 H 3.880 0.011 2 572 58 58 PRO C C 176.897 0.000 1 573 58 58 PRO CA C 62.590 0.070 1 574 58 58 PRO CB C 33.867 0.050 1 575 58 58 PRO CG C 27.273 0.060 1 576 58 58 PRO CD C 50.490 0.099 1 577 59 59 GLU H H 8.905 0.006 1 578 59 59 GLU HA H 3.981 0.007 1 579 59 59 GLU HB2 H 1.706 0.010 2 580 59 59 GLU HB3 H 2.128 0.008 2 581 59 59 GLU HG2 H 2.368 0.007 2 582 59 59 GLU HG3 H 2.329 0.015 2 583 59 59 GLU C C 175.246 0.000 1 584 59 59 GLU CA C 58.905 0.054 1 585 59 59 GLU CB C 28.924 0.040 1 586 59 59 GLU CG C 35.032 0.036 1 587 59 59 GLU N N 117.522 0.057 1 588 60 60 THR H H 7.056 0.005 1 589 60 60 THR HA H 4.155 0.004 1 590 60 60 THR HB H 4.475 0.005 1 591 60 60 THR HG2 H 1.318 0.005 1 592 60 60 THR C C 175.087 0.000 1 593 60 60 THR CA C 61.646 0.043 1 594 60 60 THR CB C 69.638 0.068 1 595 60 60 THR CG2 C 22.803 0.029 1 596 60 60 THR N N 106.153 0.061 1 597 61 61 ALA H H 7.808 0.007 1 598 61 61 ALA HA H 4.350 0.005 1 599 61 61 ALA HB H 1.719 0.004 1 600 61 61 ALA C C 176.988 0.000 1 601 61 61 ALA CA C 53.470 0.034 1 602 61 61 ALA CB C 21.224 0.039 1 603 61 61 ALA N N 125.590 0.067 1 604 62 62 ASN HA H 3.663 0.005 1 605 62 62 ASN HB2 H 2.543 0.013 2 606 62 62 ASN HB3 H 2.611 0.012 2 607 62 62 ASN HD21 H 7.310 0.008 1 608 62 62 ASN HD22 H 6.332 0.007 1 609 62 62 ASN C C 171.666 0.000 1 610 62 62 ASN CA C 52.178 0.037 1 611 62 62 ASN CB C 39.676 0.049 1 612 62 62 ASN CG C 178.373 0.000 1 613 62 62 ASN ND2 N 109.633 0.087 1 614 63 63 SER H H 6.764 0.007 1 615 63 63 SER HA H 4.341 0.010 1 616 63 63 SER HB2 H 3.456 0.007 1 617 63 63 SER HB3 H 3.456 0.007 1 618 63 63 SER C C 172.378 0.000 1 619 63 63 SER CA C 56.541 0.111 1 620 63 63 SER CB C 65.498 0.043 1 621 63 63 SER N N 109.802 0.070 1 622 64 64 VAL H H 8.793 0.007 1 623 64 64 VAL HA H 4.440 0.005 1 624 64 64 VAL HB H 2.218 0.008 1 625 64 64 VAL HG1 H 0.926 0.007 2 626 64 64 VAL HG2 H 1.041 0.003 2 627 64 64 VAL C C 171.395 0.000 1 628 64 64 VAL CA C 60.744 0.065 1 629 64 64 VAL CB C 35.091 0.081 1 630 64 64 VAL CG1 C 19.352 0.029 2 631 64 64 VAL CG2 C 22.727 0.079 2 632 64 64 VAL N N 117.873 0.080 1 633 65 65 THR H H 8.377 0.006 1 634 65 65 THR HA H 4.703 0.016 1 635 65 65 THR HB H 3.946 0.007 1 636 65 65 THR HG2 H 0.937 0.005 1 637 65 65 THR C C 173.608 0.000 1 638 65 65 THR CA C 62.094 0.071 1 639 65 65 THR CB C 69.754 0.072 1 640 65 65 THR CG2 C 21.109 0.107 1 641 65 65 THR N N 123.328 0.044 1 642 66 66 LEU H H 9.232 0.009 1 643 66 66 LEU HA H 4.351 0.008 1 644 66 66 LEU HB2 H 0.553 0.008 2 645 66 66 LEU HB3 H 1.646 0.008 2 646 66 66 LEU HG H 1.306 0.009 1 647 66 66 LEU HD1 H 0.216 0.011 2 648 66 66 LEU HD2 H 0.246 0.009 2 649 66 66 LEU C C 174.738 0.000 1 650 66 66 LEU CA C 53.558 0.048 1 651 66 66 LEU CB C 41.206 0.058 1 652 66 66 LEU CG C 26.613 0.036 1 653 66 66 LEU CD1 C 25.335 0.052 2 654 66 66 LEU CD2 C 23.845 0.035 2 655 66 66 LEU N N 130.029 0.057 1 656 67 67 SER H H 8.174 0.007 1 657 67 67 SER HA H 4.936 0.006 1 658 67 67 SER HB2 H 3.663 0.006 2 659 67 67 SER HB3 H 3.775 0.008 2 660 67 67 SER C C 172.509 0.000 1 661 67 67 SER CA C 57.340 0.064 1 662 67 67 SER CB C 66.115 0.055 1 663 67 67 SER N N 117.107 0.072 1 664 68 68 ASP H H 9.003 0.006 1 665 68 68 ASP HA H 4.354 0.007 1 666 68 68 ASP HB2 H 2.729 0.007 2 667 68 68 ASP HB3 H 2.952 0.006 2 668 68 68 ASP C C 175.654 0.000 1 669 68 68 ASP CA C 55.602 0.080 1 670 68 68 ASP CB C 39.714 0.021 1 671 68 68 ASP N N 116.924 0.054 1 672 69 69 LEU H H 8.605 0.010 1 673 69 69 LEU HA H 4.336 0.006 1 674 69 69 LEU HB2 H 0.995 0.014 2 675 69 69 LEU HB3 H 1.374 0.010 2 676 69 69 LEU HG H 1.059 0.014 1 677 69 69 LEU HD1 H -0.068 0.006 2 678 69 69 LEU HD2 H 0.170 0.005 2 679 69 69 LEU C C 175.793 0.000 1 680 69 69 LEU CA C 53.547 0.040 1 681 69 69 LEU CB C 41.034 0.039 1 682 69 69 LEU CG C 25.860 0.000 1 683 69 69 LEU CD1 C 25.955 0.041 2 684 69 69 LEU CD2 C 20.638 0.037 2 685 69 69 LEU N N 116.713 0.054 1 686 70 70 GLN H H 8.288 0.008 1 687 70 70 GLN HA H 4.766 0.010 1 688 70 70 GLN HB2 H 1.955 0.064 2 689 70 70 GLN HB3 H 2.214 0.008 2 690 70 70 GLN HG2 H 2.493 0.013 2 691 70 70 GLN HG3 H 2.418 0.003 2 692 70 70 GLN HE21 H 7.531 0.007 1 693 70 70 GLN HE22 H 6.914 0.030 1 694 70 70 GLN C C 174.178 0.000 1 695 70 70 GLN CA C 52.948 0.135 1 696 70 70 GLN CB C 30.626 0.057 1 697 70 70 GLN CG C 34.052 0.095 1 698 70 70 GLN CD C 180.712 0.000 1 699 70 70 GLN N N 118.301 0.045 1 700 70 70 GLN NE2 N 112.565 0.046 1 701 71 71 PRO HA H 5.252 0.012 1 702 71 71 PRO HB2 H 1.847 0.008 1 703 71 71 PRO HB3 H 2.376 0.004 1 704 71 71 PRO HG2 H 2.054 0.007 2 705 71 71 PRO HG3 H 1.954 0.007 2 706 71 71 PRO HD2 H 3.794 0.015 2 707 71 71 PRO HD3 H 3.737 0.011 2 708 71 71 PRO C C 177.837 0.000 1 709 71 71 PRO CA C 63.098 0.108 1 710 71 71 PRO CB C 33.393 0.072 1 711 71 71 PRO CG C 27.719 0.076 1 712 71 71 PRO CD C 51.328 0.105 1 713 72 72 GLY H H 7.348 0.007 1 714 72 72 GLY HA2 H 3.586 0.011 2 715 72 72 GLY HA3 H 3.485 0.007 2 716 72 72 GLY C C 174.621 0.000 1 717 72 72 GLY CA C 47.226 0.045 1 718 72 72 GLY N N 111.077 0.071 1 719 73 73 VAL H H 7.670 0.007 1 720 73 73 VAL HA H 4.112 0.008 1 721 73 73 VAL HB H 1.959 0.004 1 722 73 73 VAL HG1 H 0.466 0.004 2 723 73 73 VAL HG2 H 0.787 0.005 2 724 73 73 VAL C C 173.963 0.000 1 725 73 73 VAL CA C 61.694 0.045 1 726 73 73 VAL CB C 35.423 0.052 1 727 73 73 VAL CG1 C 21.595 0.026 2 728 73 73 VAL CG2 C 23.013 0.049 2 729 73 73 VAL N N 120.434 0.078 1 730 74 74 GLN H H 8.263 0.009 1 731 74 74 GLN HA H 4.207 0.006 1 732 74 74 GLN HB2 H 1.923 0.011 2 733 74 74 GLN HB3 H 2.022 0.017 2 734 74 74 GLN HG2 H 1.999 0.005 2 735 74 74 GLN HG3 H 1.906 0.004 2 736 74 74 GLN HE21 H 7.664 0.007 1 737 74 74 GLN HE22 H 6.756 0.006 1 738 74 74 GLN C C 174.283 0.000 1 739 74 74 GLN CA C 56.505 0.089 1 740 74 74 GLN CB C 30.475 0.059 1 741 74 74 GLN CG C 35.014 0.094 1 742 74 74 GLN CD C 179.514 0.000 1 743 74 74 GLN N N 123.606 0.074 1 744 74 74 GLN NE2 N 112.657 0.072 1 745 75 75 TYR H H 8.916 0.006 1 746 75 75 TYR HA H 4.740 0.014 1 747 75 75 TYR HB2 H 2.544 0.007 2 748 75 75 TYR HB3 H 2.936 0.005 2 749 75 75 TYR HD1 H 7.044 0.042 3 750 75 75 TYR HD2 H 7.044 0.042 3 751 75 75 TYR HE1 H 6.803 0.017 3 752 75 75 TYR HE2 H 6.803 0.017 3 753 75 75 TYR C C 174.412 0.000 1 754 75 75 TYR CA C 59.183 0.048 1 755 75 75 TYR CB C 40.881 0.035 1 756 75 75 TYR CD1 C 134.014 0.000 3 757 75 75 TYR CD2 C 134.014 0.000 3 758 75 75 TYR CE1 C 119.002 0.000 3 759 75 75 TYR CE2 C 119.002 0.000 3 760 75 75 TYR N N 127.153 0.082 1 761 76 76 ASN H H 9.014 0.006 1 762 76 76 ASN HA H 5.193 0.005 1 763 76 76 ASN HB2 H 2.622 0.005 2 764 76 76 ASN HB3 H 2.727 0.007 2 765 76 76 ASN HD21 H 7.360 0.006 1 766 76 76 ASN HD22 H 6.833 0.005 1 767 76 76 ASN C C 174.903 0.000 1 768 76 76 ASN CA C 52.839 0.022 1 769 76 76 ASN CB C 40.339 0.093 1 770 76 76 ASN CG C 176.466 0.000 1 771 76 76 ASN N N 120.363 0.047 1 772 76 76 ASN ND2 N 112.427 0.082 1 773 77 77 ILE H H 9.466 0.007 1 774 77 77 ILE HA H 4.648 0.009 1 775 77 77 ILE HB H 1.813 0.006 1 776 77 77 ILE HG12 H 1.520 0.006 2 777 77 77 ILE HG13 H 0.752 0.006 2 778 77 77 ILE HG2 H 0.702 0.013 1 779 77 77 ILE HD1 H 0.651 0.012 1 780 77 77 ILE C C 173.510 0.000 1 781 77 77 ILE CA C 61.356 0.022 1 782 77 77 ILE CB C 40.911 0.033 1 783 77 77 ILE CG1 C 27.712 0.042 1 784 77 77 ILE CG2 C 17.828 0.009 1 785 77 77 ILE CD1 C 15.230 0.076 1 786 77 77 ILE N N 127.376 0.058 1 787 78 78 THR H H 9.535 0.008 1 788 78 78 THR HA H 5.117 0.005 1 789 78 78 THR HB H 3.991 0.009 1 790 78 78 THR HG2 H 0.774 0.009 1 791 78 78 THR C C 173.140 0.000 1 792 78 78 THR CA C 61.961 0.054 1 793 78 78 THR CB C 70.244 0.080 1 794 78 78 THR CG2 C 22.884 0.043 1 795 78 78 THR N N 124.282 0.052 1 796 79 79 ILE H H 8.974 0.010 1 797 79 79 ILE HA H 4.591 0.010 1 798 79 79 ILE HB H 1.277 0.009 1 799 79 79 ILE HG12 H 1.290 0.006 2 800 79 79 ILE HG13 H 0.515 0.009 2 801 79 79 ILE HG2 H 0.081 0.009 1 802 79 79 ILE HD1 H 0.276 0.008 1 803 79 79 ILE C C 173.827 0.000 1 804 79 79 ILE CA C 60.748 0.040 1 805 79 79 ILE CB C 41.270 0.037 1 806 79 79 ILE CG1 C 27.606 0.042 1 807 79 79 ILE CG2 C 16.523 0.029 1 808 79 79 ILE CD1 C 14.544 0.042 1 809 79 79 ILE N N 125.033 0.054 1 810 80 80 TYR H H 9.137 0.012 1 811 80 80 TYR HA H 4.519 0.009 1 812 80 80 TYR HB2 H 2.771 0.005 1 813 80 80 TYR HB3 H 2.771 0.005 1 814 80 80 TYR HD1 H 7.150 0.006 3 815 80 80 TYR HD2 H 7.150 0.006 3 816 80 80 TYR HE1 H 6.565 0.005 3 817 80 80 TYR HE2 H 6.565 0.005 3 818 80 80 TYR C C 177.072 0.000 1 819 80 80 TYR CA C 56.401 0.137 1 820 80 80 TYR CB C 40.900 0.022 1 821 80 80 TYR CD1 C 133.974 0.069 3 822 80 80 TYR CD2 C 133.974 0.069 3 823 80 80 TYR CE1 C 118.148 0.073 3 824 80 80 TYR CE2 C 118.148 0.073 3 825 80 80 TYR N N 122.647 0.038 1 826 81 81 ALA H H 8.764 0.008 1 827 81 81 ALA HA H 4.753 0.018 1 828 81 81 ALA HB H 1.398 0.007 1 829 81 81 ALA C C 175.811 0.000 1 830 81 81 ALA CA C 51.657 0.058 1 831 81 81 ALA CB C 21.316 0.040 1 832 81 81 ALA N N 124.412 0.065 1 833 82 82 VAL H H 8.276 0.007 1 834 82 82 VAL HA H 4.613 0.018 1 835 82 82 VAL HB H 1.515 0.011 1 836 82 82 VAL HG1 H 0.696 0.011 2 837 82 82 VAL HG2 H 0.706 0.010 2 838 82 82 VAL C C 174.662 0.000 1 839 82 82 VAL CA C 61.179 0.077 1 840 82 82 VAL CB C 34.671 0.038 1 841 82 82 VAL CG1 C 20.823 0.024 2 842 82 82 VAL CG2 C 21.998 0.033 2 843 82 82 VAL N N 120.278 0.035 1 844 83 83 GLU H H 8.849 0.010 1 845 83 83 GLU HA H 4.537 0.021 1 846 83 83 GLU HB2 H 1.751 0.013 2 847 83 83 GLU HB3 H 2.062 0.014 2 848 83 83 GLU HG2 H 2.207 0.009 2 849 83 83 GLU HG3 H 1.895 0.005 2 850 83 83 GLU C C 175.133 0.000 1 851 83 83 GLU CA C 56.000 0.142 1 852 83 83 GLU CB C 31.716 0.044 1 853 83 83 GLU CG C 36.199 0.046 1 854 83 83 GLU N N 127.125 0.075 1 855 84 84 GLU H H 8.952 0.008 1 856 84 84 GLU HA H 3.682 0.007 1 857 84 84 GLU HB2 H 2.115 0.004 2 858 84 84 GLU HB3 H 2.187 0.012 2 859 84 84 GLU HG2 H 2.286 0.009 2 860 84 84 GLU HG3 H 2.201 0.008 2 861 84 84 GLU C C 174.988 0.000 1 862 84 84 GLU CA C 59.362 0.046 1 863 84 84 GLU CB C 27.722 0.016 1 864 84 84 GLU CG C 36.236 0.027 1 865 84 84 GLU N N 125.009 0.047 1 866 85 85 ASN H H 8.412 0.008 1 867 85 85 ASN HA H 4.706 0.006 1 868 85 85 ASN HB2 H 2.878 0.005 2 869 85 85 ASN HB3 H 2.843 0.009 2 870 85 85 ASN HD21 H 7.582 0.008 1 871 85 85 ASN HD22 H 6.928 0.004 1 872 85 85 ASN C C 174.499 0.000 1 873 85 85 ASN CA C 53.953 0.078 1 874 85 85 ASN CB C 39.030 0.026 1 875 85 85 ASN CG C 177.933 0.000 1 876 85 85 ASN N N 119.010 0.123 1 877 85 85 ASN ND2 N 113.274 0.068 1 878 86 86 GLN H H 8.086 0.005 1 879 86 86 GLN HA H 4.604 0.005 1 880 86 86 GLN HB2 H 2.040 0.014 2 881 86 86 GLN HB3 H 2.114 0.014 2 882 86 86 GLN HG2 H 2.322 0.022 1 883 86 86 GLN HG3 H 2.322 0.022 1 884 86 86 GLN HE21 H 7.511 0.007 1 885 86 86 GLN HE22 H 6.698 0.004 1 886 86 86 GLN C C 174.270 0.000 1 887 86 86 GLN CA C 55.292 0.097 1 888 86 86 GLN CB C 32.011 0.051 1 889 86 86 GLN CG C 34.266 0.089 1 890 86 86 GLN CD C 180.220 0.000 1 891 86 86 GLN N N 119.080 0.047 1 892 86 86 GLN NE2 N 111.941 0.083 1 893 87 87 GLU H H 8.498 0.009 1 894 87 87 GLU HA H 5.214 0.011 1 895 87 87 GLU HB2 H 1.854 0.005 2 896 87 87 GLU HB3 H 2.049 0.007 2 897 87 87 GLU HG2 H 2.134 0.016 2 898 87 87 GLU HG3 H 2.071 0.009 2 899 87 87 GLU C C 176.092 0.000 1 900 87 87 GLU CA C 54.722 0.030 1 901 87 87 GLU CB C 33.715 0.062 1 902 87 87 GLU CG C 36.812 0.038 1 903 87 87 GLU N N 120.589 0.040 1 904 88 88 SER H H 8.954 0.008 1 905 88 88 SER HA H 4.547 0.007 1 906 88 88 SER HB2 H 3.677 0.009 2 907 88 88 SER HB3 H 4.283 0.006 2 908 88 88 SER C C 175.202 0.000 1 909 88 88 SER CA C 58.211 0.063 1 910 88 88 SER CB C 66.959 0.075 1 911 88 88 SER N N 116.013 0.047 1 912 89 89 THR H H 8.559 0.006 1 913 89 89 THR HA H 4.520 0.012 1 914 89 89 THR HB H 4.249 0.009 1 915 89 89 THR HG2 H 1.395 0.004 1 916 89 89 THR C C 173.754 0.000 1 917 89 89 THR CA C 61.673 0.105 1 918 89 89 THR CB C 69.286 0.115 1 919 89 89 THR CG2 C 22.189 0.033 1 920 89 89 THR N N 114.798 0.047 1 921 90 90 PRO HA H 4.155 0.004 1 922 90 90 PRO HB2 H 1.201 0.018 1 923 90 90 PRO HB3 H 1.245 0.007 1 924 90 90 PRO HG2 H 1.981 0.012 2 925 90 90 PRO HG3 H 1.935 0.013 2 926 90 90 PRO HD2 H 3.889 0.011 2 927 90 90 PRO HD3 H 3.820 0.021 2 928 90 90 PRO C C 177.970 0.000 1 929 90 90 PRO CA C 62.725 0.109 1 930 90 90 PRO CB C 32.403 0.134 1 931 90 90 PRO CG C 26.784 0.040 1 932 90 90 PRO CD C 50.658 0.070 1 933 91 91 VAL H H 8.189 0.009 1 934 91 91 VAL HA H 4.277 0.004 1 935 91 91 VAL HB H 1.861 0.008 1 936 91 91 VAL HG1 H 0.868 0.007 2 937 91 91 VAL HG2 H 0.925 0.009 2 938 91 91 VAL C C 173.958 0.000 1 939 91 91 VAL CA C 61.598 0.066 1 940 91 91 VAL CB C 33.947 0.059 1 941 91 91 VAL CG1 C 21.485 0.041 2 942 91 91 VAL CG2 C 21.765 0.053 2 943 91 91 VAL N N 120.679 0.051 1 944 92 92 VAL H H 8.300 0.007 1 945 92 92 VAL HA H 5.007 0.013 1 946 92 92 VAL HB H 1.814 0.004 1 947 92 92 VAL HG1 H 0.753 0.016 2 948 92 92 VAL HG2 H 0.817 0.015 2 949 92 92 VAL C C 176.045 0.000 1 950 92 92 VAL CA C 61.361 0.051 1 951 92 92 VAL CB C 34.134 0.065 1 952 92 92 VAL CG1 C 20.822 0.041 2 953 92 92 VAL CG2 C 21.160 0.016 2 954 92 92 VAL N N 125.593 0.040 1 955 93 93 ILE H H 9.471 0.012 1 956 93 93 ILE HA H 4.416 0.010 1 957 93 93 ILE HB H 1.703 0.006 1 958 93 93 ILE HG12 H 1.359 0.007 2 959 93 93 ILE HG13 H 1.047 0.007 2 960 93 93 ILE HG2 H 0.799 0.008 1 961 93 93 ILE HD1 H 0.700 0.005 1 962 93 93 ILE C C 174.071 0.000 1 963 93 93 ILE CA C 59.838 0.068 1 964 93 93 ILE CB C 42.232 0.052 1 965 93 93 ILE CG1 C 27.604 0.060 1 966 93 93 ILE CG2 C 17.940 0.026 1 967 93 93 ILE CD1 C 14.420 0.035 1 968 93 93 ILE N N 127.733 0.091 1 969 94 94 GLN H H 8.522 0.010 1 970 94 94 GLN HA H 5.541 0.005 1 971 94 94 GLN HB2 H 1.787 0.011 2 972 94 94 GLN HB3 H 1.965 0.007 2 973 94 94 GLN HG2 H 2.273 0.014 2 974 94 94 GLN HG3 H 2.222 0.014 2 975 94 94 GLN HE21 H 7.581 0.009 1 976 94 94 GLN HE22 H 6.685 0.005 1 977 94 94 GLN C C 175.328 0.000 1 978 94 94 GLN CA C 54.582 0.072 1 979 94 94 GLN CB C 32.029 0.056 1 980 94 94 GLN CG C 34.500 0.070 1 981 94 94 GLN CD C 180.947 0.000 1 982 94 94 GLN N N 123.610 0.039 1 983 94 94 GLN NE2 N 111.912 0.078 1 984 95 95 GLN H H 8.893 0.009 1 985 95 95 GLN HA H 4.510 0.007 1 986 95 95 GLN HB2 H 1.588 0.007 2 987 95 95 GLN HB3 H 2.200 0.009 2 988 95 95 GLN HG2 H 2.047 0.007 1 989 95 95 GLN HG3 H 2.047 0.007 1 990 95 95 GLN HE21 H 8.465 0.016 1 991 95 95 GLN HE22 H 7.195 0.007 1 992 95 95 GLN C C 173.530 0.000 1 993 95 95 GLN CA C 54.922 0.031 1 994 95 95 GLN CB C 32.523 0.061 1 995 95 95 GLN CG C 34.550 0.113 1 996 95 95 GLN CD C 177.938 0.000 1 997 95 95 GLN N N 123.044 0.038 1 998 95 95 GLN NE2 N 118.047 0.123 1 999 96 96 GLU H H 8.913 0.010 1 1000 96 96 GLU HA H 5.743 0.007 1 1001 96 96 GLU HB2 H 1.846 0.005 2 1002 96 96 GLU HB3 H 1.986 0.010 2 1003 96 96 GLU HG2 H 2.246 0.007 2 1004 96 96 GLU HG3 H 2.085 0.008 2 1005 96 96 GLU C C 178.926 0.000 1 1006 96 96 GLU CA C 54.819 0.085 1 1007 96 96 GLU CB C 31.525 0.060 1 1008 96 96 GLU CG C 36.473 0.023 1 1009 96 96 GLU N N 128.881 0.053 1 1010 97 97 THR H H 8.740 0.006 1 1011 97 97 THR HA H 4.344 0.013 1 1012 97 97 THR HB H 4.962 0.005 1 1013 97 97 THR HG2 H 1.176 0.005 1 1014 97 97 THR C C 176.660 0.000 1 1015 97 97 THR CA C 61.453 0.042 1 1016 97 97 THR CB C 69.742 0.063 1 1017 97 97 THR CG2 C 25.111 0.074 1 1018 97 97 THR N N 116.022 0.039 1 1019 98 98 THR H H 7.287 0.009 1 1020 98 98 THR HA H 4.270 0.012 1 1021 98 98 THR HB H 4.469 0.005 1 1022 98 98 THR HG2 H 1.169 0.008 1 1023 98 98 THR C C 173.859 0.000 1 1024 98 98 THR CA C 62.659 0.067 1 1025 98 98 THR CB C 69.654 0.012 1 1026 98 98 THR CG2 C 22.451 0.023 1 1027 98 98 THR N N 110.068 0.024 1 1028 99 99 GLY H H 8.033 0.007 1 1029 99 99 GLY HA2 H 4.190 0.007 2 1030 99 99 GLY HA3 H 3.813 0.009 2 1031 99 99 GLY C C 174.225 0.000 1 1032 99 99 GLY CA C 44.955 0.087 1 1033 99 99 GLY N N 103.540 0.034 1 1034 100 100 THR H H 8.055 0.008 1 1035 100 100 THR HA H 4.623 0.006 1 1036 100 100 THR HB H 4.002 0.004 1 1037 100 100 THR HG2 H 1.254 0.013 1 1038 100 100 THR C C 172.336 0.000 1 1039 100 100 THR CA C 59.775 0.045 1 1040 100 100 THR CB C 70.644 0.150 1 1041 100 100 THR CG2 C 21.715 0.102 1 1042 100 100 THR N N 114.887 0.064 1 1043 101 101 PRO HA H 4.499 0.010 1 1044 101 101 PRO HB2 H 1.868 0.005 1 1045 101 101 PRO HB3 H 2.331 0.005 1 1046 101 101 PRO HG2 H 2.094 0.012 2 1047 101 101 PRO HG3 H 2.060 0.013 2 1048 101 101 PRO HD2 H 3.908 0.006 2 1049 101 101 PRO HD3 H 3.745 0.007 2 1050 101 101 PRO C C 177.344 0.000 1 1051 101 101 PRO CA C 63.108 0.011 1 1052 101 101 PRO CB C 32.286 0.058 1 1053 101 101 PRO CG C 27.484 0.014 1 1054 101 101 PRO CD C 51.285 0.157 1 1055 102 102 ARG H H 8.771 0.014 1 1056 102 102 ARG HA H 4.314 0.015 1 1057 102 102 ARG HB2 H 1.791 0.019 2 1058 102 102 ARG HB3 H 1.883 0.009 2 1059 102 102 ARG HG2 H 1.718 0.008 2 1060 102 102 ARG HG3 H 1.702 0.024 2 1061 102 102 ARG HD2 H 3.237 0.008 1 1062 102 102 ARG HD3 H 3.237 0.011 1 1063 102 102 ARG C C 176.790 0.000 1 1064 102 102 ARG CA C 56.404 0.132 1 1065 102 102 ARG CB C 31.265 0.096 1 1066 102 102 ARG CG C 27.557 0.035 1 1067 102 102 ARG CD C 43.676 0.094 1 1068 102 102 ARG N N 122.476 0.056 1 1069 103 103 SER HA H 4.523 0.016 1 1070 103 103 SER HB2 H 3.847 0.028 2 1071 103 103 SER HB3 H 3.906 0.024 2 1072 103 103 SER CA C 58.311 0.139 1 1073 103 103 SER CB C 64.168 0.071 1 1074 104 104 ASP H H 8.418 0.006 1 1075 104 104 ASP HA H 4.648 0.017 1 1076 104 104 ASP HB2 H 2.685 0.016 2 1077 104 104 ASP HB3 H 2.760 0.025 2 1078 104 104 ASP CA C 54.566 0.065 1 1079 104 104 ASP CB C 41.383 0.065 1 1080 104 104 ASP N N 122.461 0.000 1 1081 105 105 GLY H H 8.390 0.011 1 1082 105 105 GLY HA2 H 4.033 0.006 2 1083 105 105 GLY HA3 H 3.938 0.024 2 1084 105 105 GLY C C 173.987 0.019 1 1085 105 105 GLY CA C 45.773 0.068 1 1086 105 105 GLY N N 109.250 0.053 1 1087 106 106 THR H H 7.755 0.005 1 1088 106 106 THR HA H 4.190 0.022 1 1089 106 106 THR HB H 4.270 0.022 1 1090 106 106 THR HG2 H 1.163 0.019 1 1091 106 106 THR C C 179.488 0.000 1 1092 106 106 THR CA C 63.552 0.121 1 1093 106 106 THR CB C 71.067 0.182 1 1094 106 106 THR CG2 C 22.286 0.127 1 1095 106 106 THR N N 118.495 0.056 1 stop_ save_