data_16463 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H, 13C and 15N resonance assignments of LEN, a human immunoglobulin kIV light-chain variable domain ; _BMRB_accession_number 16463 _BMRB_flat_file_name bmr16463.str _Entry_type original _Submission_date 2009-08-20 _Accession_date 2009-08-20 _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 Mukherjee Sujoy . . 2 Pondaven Simon P. . 3 Hofer Nicole . . 4 Jaroniec Christopher P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 567 "13C chemical shifts" 429 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-28 update BMRB 'update temperature from citation' 2009-11-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side-chain (1)H, (13)C and (15)N resonance assignments of LEN, a human immunoglobulin kappaIV light-chain variable domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19768664 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mukherjee Sujoy . . 2 Pondaven Simon P. . 3 Hofer Nicole . . 4 Jaroniec Christopher P. . stop_ _Journal_abbreviation 'Biomol NMR Assign' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 255 _Page_last 259 _Year 2009 _Details . loop_ _Keyword 'Bence Jones protein' 'Immunoglobulin light chain' 'Light chain amyloidosis' 'NMR spectroscopy' 'Protein misfolding' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'kIV light-chain variable domain of immunoglobulin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'light chain variable domain' $LEN 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_LEN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LEN _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; DIVMTQSPDSLAVSLGERAT INCKSSQSVLYSSNSKNYLA WYQQKPGQPPKLLIYWASTR ESGVPDRFSGSGSGTDFTLT ISSLQAEDVAVYYCQQYYST PYSFGQGTKLEIKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 ILE 3 3 VAL 4 4 MET 5 5 THR 6 6 GLN 7 7 SER 8 8 PRO 9 9 ASP 10 10 SER 11 11 LEU 12 12 ALA 13 13 VAL 14 14 SER 15 15 LEU 16 16 GLY 17 17 GLU 18 18 ARG 19 19 ALA 20 20 THR 21 21 ILE 22 22 ASN 23 23 CYS 24 24 LYS 25 25 SER 26 26 SER 27 27 GLN 28 27a SER 29 27b VAL 30 27c LEU 31 27d TYR 32 27e SER 33 27f SER 34 28 ASN 35 29 SER 36 30 LYS 37 31 ASN 38 32 TYR 39 33 LEU 40 34 ALA 41 35 TRP 42 36 TYR 43 37 GLN 44 38 GLN 45 39 LYS 46 40 PRO 47 41 GLY 48 42 GLN 49 43 PRO 50 44 PRO 51 45 LYS 52 46 LEU 53 47 LEU 54 48 ILE 55 49 TYR 56 50 TRP 57 51 ALA 58 52 SER 59 53 THR 60 54 ARG 61 55 GLU 62 56 SER 63 57 GLY 64 58 VAL 65 59 PRO 66 60 ASP 67 61 ARG 68 62 PHE 69 63 SER 70 64 GLY 71 65 SER 72 66 GLY 73 67 SER 74 68 GLY 75 69 THR 76 70 ASP 77 71 PHE 78 72 THR 79 73 LEU 80 74 THR 81 75 ILE 82 76 SER 83 77 SER 84 78 LEU 85 79 GLN 86 80 ALA 87 81 GLU 88 82 ASP 89 83 VAL 90 84 ALA 91 85 VAL 92 86 TYR 93 87 TYR 94 88 CYS 95 89 GLN 96 90 GLN 97 91 TYR 98 92 TYR 99 93 SER 100 94 THR 101 95 PRO 102 96 TYR 103 97 SER 104 98 PHE 105 99 GLY 106 100 GLN 107 101 GLY 108 102 THR 109 103 LYS 110 104 LEU 111 105 GLU 112 106 ILE 113 107 LYS 114 108 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 1EEQ "M4lY(27D)DT94H MUTANT OF LEN" 100.00 114 97.37 98.25 1.86e-73 PDB 1EFQ "Q38d Mutant Of Len" 100.00 114 99.12 99.12 2.07e-75 PDB 1LVE "Structure Of The Variable Domain Of Human Immunoglobulin K- 4 Light Chain Len" 100.00 122 100.00 100.00 2.20e-76 PDB 1QAC "Change In Dimerization Mode By Removal Of A Single Unsatisfied Polar Residue" 100.00 114 99.12 99.12 4.41e-75 PDB 2LVE "Recombinant Len" 100.00 114 100.00 100.00 3.07e-76 PDB 3LVE "Len Q38e Mutant: A Domain Flip From A Single Amino Acid Substitution" 100.00 114 99.12 100.00 8.95e-76 PDB 4LVE "Len K30t Mutant: A Domain Flip As A Result Of A Single Amino Acid Substitution" 100.00 114 99.12 99.12 2.14e-75 PDB 5LVE "Structure Of The Variable Domain Of Human Immunoglobulin K-4 Light Chain Len" 100.00 114 99.12 99.12 2.12e-75 DBJ BAC01688 "immunoglobulin kappa light chain VLJ region [Homo sapiens]" 100.00 262 97.37 100.00 3.21e-74 DBJ BAC01708 "immunoglobulin kappa light chain VLJ region [Homo sapiens]" 100.00 271 98.25 100.00 3.15e-74 EMBL CAA26317 "unnamed protein product [Homo sapiens]" 87.72 117 97.00 99.00 3.82e-63 EMBL CAA81384 "Ig kappa light chain V-kappa 4 (VJ) [Homo sapiens]" 80.70 92 97.83 98.91 2.88e-57 EMBL CAA83046 "Ig kappa chain (Vk) V region (VJ) [Homo sapiens]" 71.05 81 97.53 100.00 2.11e-49 EMBL CAA86592 "immunoglobulin kappa chain precursor [Homo sapiens]" 100.88 115 97.39 99.13 1.04e-73 EMBL CAC10807 "immunoglobulin kappa chain variable region [Homo sapiens]" 71.05 81 97.53 100.00 3.44e-49 GB AAA72130 "immunoglobulin kappa chain variable region, partial [Homo sapiens]" 88.60 121 99.01 100.00 2.24e-65 GB AAB22366 "IgA kappa rheumatoid factor variable, partial [Homo sapiens]" 88.60 106 99.01 100.00 3.63e-65 GB AAB26921 "immunoglobulin light chain variable region, partial [Homo sapiens]" 88.60 101 98.02 100.00 5.54e-65 GB AAB31509 "immunoglobulin light chain variable region, partial [Homo sapiens]" 88.60 101 99.01 100.00 1.60e-65 GB AAD01817 "kappa IV light chain variable region [Homo sapiens]" 88.60 105 99.01 100.00 3.15e-65 PIR A49138 "IgA kappa rheumatoid factor variable - human (fragment)" 90.35 106 97.09 99.03 1.02e-63 PIR S37529 "Ig kappa chain V region (V-kappa 4) - human (fragment)" 80.70 92 97.83 98.91 2.88e-57 PRF 2001180A "anti-lamin B antibody" 88.60 101 99.01 100.00 1.60e-65 PRF 751423A "protein Len,Bence-Jones" 100.00 220 99.12 100.00 5.09e-75 SP P01625 "RecName: Full=Ig kappa chain V-IV region Len" 100.00 114 100.00 100.00 3.07e-76 SP P06312 "RecName: Full=Ig kappa chain V-IV region; Flags: Precursor" 88.60 121 99.01 100.00 2.24e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LEN 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 $LEN 'recombinant technology' . Escherichia coli C41(DE3) pASK40 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C_15N-sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LEN 1.5 mM '[U-13C; U-15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' NaCl 100 mM 'natural abundance' 'Sodium Phosphate' 20 mM 'natural abundance' stop_ save_ save_15N-sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LEN 1.7 mM [U-15N] H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' NaCl 100 mM 'natural abundance' 'Sodium Phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'cryogenic probe, z-axis gradient' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'RT probe, triple axis gradients' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-sample save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N-sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N-sample save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N-sample save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C_15N-sample save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N-sample save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N-sample save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-sample 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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TSP_reference _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 TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.25144954 TSP H 1 'methyl protons' ppm 0 external direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.10132900 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $15N-sample $13C_15N-sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $TSP_reference _Mol_system_component_name 'light chain variable domain' _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 ASP C C 172.194 0.000 1 2 1 1 ASP CA C 53.643 0.114 1 3 1 1 ASP CB C 39.253 0.140 1 4 1 1 ASP HA H 4.322 0.002 1 5 1 1 ASP HB2 H 2.814 0.005 2 6 1 1 ASP HB3 H 2.558 0.002 2 7 2 2 ILE C C 175.675 0.000 1 8 2 2 ILE CA C 62.863 0.046 1 9 2 2 ILE CB C 37.944 0.089 1 10 2 2 ILE CD1 C 13.348 0.059 1 11 2 2 ILE CG1 C 27.862 0.061 1 12 2 2 ILE CG2 C 18.745 0.089 1 13 2 2 ILE HA H 3.842 0.004 1 14 2 2 ILE HB H 1.670 0.010 1 15 2 2 ILE HD1 H 0.726 0.002 1 16 2 2 ILE HG12 H 1.612 0.007 2 17 2 2 ILE HG13 H 0.642 0.011 2 18 2 2 ILE HG2 H 0.851 0.003 1 19 2 2 ILE H H 9.054 0.005 1 20 2 2 ILE N N 123.258 0.023 1 21 3 3 VAL C C 175.436 0.000 1 22 3 3 VAL CA C 62.038 0.058 1 23 3 3 VAL CB C 33.943 0.081 1 24 3 3 VAL CG1 C 21.098 0.066 2 25 3 3 VAL CG2 C 21.098 0.066 2 26 3 3 VAL HA H 4.149 0.001 1 27 3 3 VAL HB H 1.919 0.002 1 28 3 3 VAL HG1 H 0.974 0.003 2 29 3 3 VAL HG2 H 0.974 0.003 2 30 3 3 VAL H H 8.989 0.005 1 31 3 3 VAL N N 133.475 0.009 1 32 4 4 MET C C 176.044 0.000 1 33 4 4 MET CA C 51.908 0.037 1 34 4 4 MET CB C 31.273 0.045 1 35 4 4 MET CG C 31.600 0.012 1 36 4 4 MET HA H 5.533 0.004 1 37 4 4 MET HB2 H 1.799 0.003 2 38 4 4 MET HB3 H 1.618 0.001 2 39 4 4 MET HG2 H 2.413 0.006 2 40 4 4 MET HG3 H 2.205 0.008 2 41 4 4 MET H H 9.100 0.005 1 42 4 4 MET N N 128.849 0.012 1 43 5 5 THR C C 174.459 0.000 1 44 5 5 THR CA C 61.706 0.109 1 45 5 5 THR CB C 71.034 0.136 1 46 5 5 THR CG2 C 21.485 0.119 1 47 5 5 THR HA H 4.800 0.005 1 48 5 5 THR HB H 4.047 0.001 1 49 5 5 THR HG2 H 1.271 0.009 1 50 5 5 THR H H 9.423 0.004 1 51 5 5 THR N N 119.177 0.012 1 52 6 6 GLN C C 175.265 0.000 1 53 6 6 GLN CA C 54.511 0.039 1 54 6 6 GLN CB C 31.583 0.034 1 55 6 6 GLN CG C 37.564 0.052 1 56 6 6 GLN HA H 5.558 0.006 1 57 6 6 GLN HB2 H 2.241 0.010 2 58 6 6 GLN HB3 H 1.904 0.005 2 59 6 6 GLN HG2 H 2.755 0.009 2 60 6 6 GLN HG3 H 2.377 0.015 2 61 6 6 GLN H H 9.814 0.007 1 62 6 6 GLN N N 128.561 0.008 1 63 7 7 SER CA C 56.189 0.174 1 64 7 7 SER CB C 65.000 0.029 1 65 7 7 SER HA H 4.627 0.003 1 66 7 7 SER HB2 H 3.830 0.000 2 67 7 7 SER HB3 H 3.794 0.001 2 68 7 7 SER H H 8.625 0.003 1 69 7 7 SER N N 116.671 0.019 1 70 8 8 PRO C C 175.055 0.000 1 71 8 8 PRO CA C 63.170 0.034 1 72 8 8 PRO CB C 35.049 0.049 1 73 8 8 PRO CD C 48.782 0.039 1 74 8 8 PRO CG C 25.892 0.082 1 75 8 8 PRO HA H 5.111 0.002 1 76 8 8 PRO HB2 H 2.618 0.005 2 77 8 8 PRO HB3 H 2.532 0.005 2 78 8 8 PRO HD2 H 3.751 0.003 2 79 8 8 PRO HD3 H 3.659 0.024 2 80 8 8 PRO HG2 H 2.164 0.006 2 81 8 8 PRO HG3 H 1.556 0.016 2 82 9 9 ASP C C 177.341 0.000 1 83 9 9 ASP CA C 56.944 0.025 1 84 9 9 ASP CB C 41.052 0.032 1 85 9 9 ASP HA H 4.771 0.013 1 86 9 9 ASP HB2 H 2.833 0.007 2 87 9 9 ASP HB3 H 2.833 0.007 2 88 9 9 ASP H H 8.862 0.004 1 89 9 9 ASP N N 119.703 0.013 1 90 10 10 SER C C 171.764 0.000 1 91 10 10 SER CA C 56.963 0.083 1 92 10 10 SER CB C 65.034 0.031 1 93 10 10 SER HA H 5.318 0.003 1 94 10 10 SER HB2 H 3.865 0.005 2 95 10 10 SER HB3 H 3.865 0.005 2 96 10 10 SER H H 7.788 0.002 1 97 10 10 SER N N 114.440 0.013 1 98 11 11 LEU C C 173.165 0.000 1 99 11 11 LEU CA C 54.742 0.047 1 100 11 11 LEU CB C 46.191 0.040 1 101 11 11 LEU CD1 C 25.868 0.070 2 102 11 11 LEU CD2 C 24.648 0.073 2 103 11 11 LEU CG C 27.097 0.075 1 104 11 11 LEU HA H 4.651 0.002 1 105 11 11 LEU HB2 H 1.633 0.002 2 106 11 11 LEU HB3 H 1.430 0.005 2 107 11 11 LEU HD1 H 0.874 0.002 2 108 11 11 LEU HD2 H 0.933 0.003 2 109 11 11 LEU HG H 1.455 0.004 1 110 11 11 LEU H H 8.965 0.002 1 111 11 11 LEU N N 126.238 0.019 1 112 12 12 ALA C C 176.476 0.000 1 113 12 12 ALA CA C 50.231 0.038 1 114 12 12 ALA CB C 19.818 0.070 1 115 12 12 ALA HA H 5.399 0.002 1 116 12 12 ALA HB H 1.182 0.002 1 117 12 12 ALA H H 8.463 0.005 1 118 12 12 ALA N N 129.344 0.013 1 119 13 13 VAL C C 175.111 0.000 1 120 13 13 VAL CA C 59.678 0.062 1 121 13 13 VAL CB C 35.874 0.056 1 122 13 13 VAL CG1 C 21.743 0.121 2 123 13 13 VAL CG2 C 20.848 0.103 2 124 13 13 VAL HA H 4.529 0.002 1 125 13 13 VAL HB H 2.044 0.001 1 126 13 13 VAL HG1 H 0.964 0.003 2 127 13 13 VAL HG2 H 0.787 0.004 2 128 13 13 VAL H H 8.365 0.002 1 129 13 13 VAL N N 121.229 0.009 1 130 14 14 SER C C 173.580 0.000 1 131 14 14 SER CA C 59.041 0.054 1 132 14 14 SER CB C 63.812 0.139 1 133 14 14 SER HA H 4.688 0.004 1 134 14 14 SER HB2 H 3.972 0.004 2 135 14 14 SER HB3 H 3.571 0.003 2 136 14 14 SER H H 8.763 0.005 1 137 14 14 SER N N 122.505 0.014 1 138 15 15 LEU C C 178.786 0.000 1 139 15 15 LEU CA C 56.948 0.061 1 140 15 15 LEU CB C 41.275 0.040 1 141 15 15 LEU CD1 C 25.276 0.096 2 142 15 15 LEU CD2 C 23.310 0.045 2 143 15 15 LEU CG C 26.718 0.118 1 144 15 15 LEU HA H 3.842 0.005 1 145 15 15 LEU HB2 H 1.663 0.009 2 146 15 15 LEU HB3 H 1.489 0.005 2 147 15 15 LEU HD1 H 0.991 0.003 2 148 15 15 LEU HD2 H 0.786 0.004 2 149 15 15 LEU HG H 1.735 0.009 1 150 15 15 LEU H H 8.538 0.006 1 151 15 15 LEU N N 122.967 0.023 1 152 16 16 GLY C C 174.516 0.000 1 153 16 16 GLY CA C 45.118 0.042 1 154 16 16 GLY HA2 H 4.214 0.003 2 155 16 16 GLY HA3 H 3.586 0.006 2 156 16 16 GLY H H 9.646 0.004 1 157 16 16 GLY N N 113.342 0.019 1 158 17 17 GLU C C 174.195 0.000 1 159 17 17 GLU CA C 55.645 0.030 1 160 17 17 GLU CB C 30.803 0.042 1 161 17 17 GLU CG C 37.340 0.031 1 162 17 17 GLU HA H 4.498 0.002 1 163 17 17 GLU HB2 H 2.172 0.002 2 164 17 17 GLU HB3 H 2.172 0.002 2 165 17 17 GLU HG2 H 2.296 0.002 2 166 17 17 GLU HG3 H 2.182 0.003 2 167 17 17 GLU H H 7.771 0.002 1 168 17 17 GLU N N 122.123 0.018 1 169 18 18 ARG C C 175.792 0.000 1 170 18 18 ARG CA C 55.064 0.068 1 171 18 18 ARG CB C 32.263 0.046 1 172 18 18 ARG CD C 43.656 0.049 1 173 18 18 ARG CG C 27.368 0.082 1 174 18 18 ARG HA H 4.843 0.005 1 175 18 18 ARG HB2 H 1.746 0.004 2 176 18 18 ARG HB3 H 1.649 0.006 2 177 18 18 ARG HD2 H 3.075 0.003 2 178 18 18 ARG HD3 H 3.075 0.003 2 179 18 18 ARG HG2 H 1.449 0.010 2 180 18 18 ARG HG3 H 1.317 0.006 2 181 18 18 ARG H H 8.009 0.004 1 182 18 18 ARG N N 120.649 0.013 1 183 19 19 ALA C C 175.252 0.000 1 184 19 19 ALA CA C 50.311 0.037 1 185 19 19 ALA CB C 23.118 0.084 1 186 19 19 ALA HA H 4.768 0.006 1 187 19 19 ALA HB H 1.141 0.004 1 188 19 19 ALA H H 8.792 0.005 1 189 19 19 ALA N N 128.387 0.007 1 190 20 20 THR C C 172.640 0.000 1 191 20 20 THR CA C 61.489 0.188 1 192 20 20 THR CB C 71.166 0.146 1 193 20 20 THR CG2 C 21.812 0.203 1 194 20 20 THR HA H 5.004 0.002 1 195 20 20 THR HB H 3.751 0.003 1 196 20 20 THR HG2 H 1.040 0.007 1 197 20 20 THR H H 7.801 0.002 1 198 20 20 THR N N 117.079 0.010 1 199 21 21 ILE C C 173.872 0.000 1 200 21 21 ILE CA C 60.994 0.084 1 201 21 21 ILE CB C 41.279 0.118 1 202 21 21 ILE CD1 C 14.185 0.054 1 203 21 21 ILE CG1 C 27.698 0.128 1 204 21 21 ILE CG2 C 18.502 0.105 1 205 21 21 ILE HA H 4.379 0.004 1 206 21 21 ILE HB H 1.547 0.005 1 207 21 21 ILE HD1 H 0.483 0.001 1 208 21 21 ILE HG12 H 1.300 0.003 2 209 21 21 ILE HG13 H 0.824 0.012 2 210 21 21 ILE HG2 H 1.151 0.006 1 211 21 21 ILE H H 8.964 0.002 1 212 21 21 ILE N N 125.376 0.024 1 213 22 22 ASN C C 174.942 0.000 1 214 22 22 ASN CA C 53.148 0.063 1 215 22 22 ASN CB C 42.681 0.097 1 216 22 22 ASN HA H 5.819 0.002 1 217 22 22 ASN HB2 H 3.000 0.005 2 218 22 22 ASN HB3 H 2.872 0.005 2 219 22 22 ASN HD21 H 7.152 0.014 2 220 22 22 ASN HD22 H 7.080 0.000 2 221 22 22 ASN H H 9.006 0.003 1 222 22 22 ASN N N 123.990 0.023 1 223 22 22 ASN ND2 N 114.474 0.029 1 224 23 23 CYS C C 170.983 0.000 1 225 23 23 CYS CA C 55.907 0.053 1 226 23 23 CYS CB C 48.489 0.055 1 227 23 23 CYS HA H 5.234 0.002 1 228 23 23 CYS HB2 H 3.290 0.004 2 229 23 23 CYS HB3 H 2.896 0.002 2 230 23 23 CYS H H 9.470 0.003 1 231 23 23 CYS N N 122.985 0.015 1 232 24 24 LYS C C 175.665 0.000 1 233 24 24 LYS CA C 53.796 0.050 1 234 24 24 LYS CB C 36.441 0.059 1 235 24 24 LYS CD C 29.347 0.055 1 236 24 24 LYS CE C 42.034 0.039 1 237 24 24 LYS CG C 24.603 0.105 1 238 24 24 LYS HA H 5.938 0.006 1 239 24 24 LYS HB2 H 1.898 0.005 2 240 24 24 LYS HB3 H 1.740 0.008 2 241 24 24 LYS HD2 H 1.697 0.003 2 242 24 24 LYS HD3 H 1.697 0.003 2 243 24 24 LYS HE2 H 2.989 0.005 2 244 24 24 LYS HE3 H 2.989 0.005 2 245 24 24 LYS HG2 H 1.563 0.002 2 246 24 24 LYS HG3 H 1.501 0.006 2 247 24 24 LYS H H 9.192 0.004 1 248 24 24 LYS N N 130.933 0.013 1 249 25 25 SER C C 176.219 0.000 1 250 25 25 SER CA C 56.054 0.073 1 251 25 25 SER CB C 67.132 0.106 1 252 25 25 SER HA H 5.527 0.003 1 253 25 25 SER HB2 H 3.969 0.011 2 254 25 25 SER HB3 H 3.551 0.003 2 255 25 25 SER H H 9.304 0.004 1 256 25 25 SER N N 120.119 0.015 1 257 26 26 SER C C 173.799 0.000 1 258 26 26 SER CA C 60.744 0.048 1 259 26 26 SER CB C 62.786 0.129 1 260 26 26 SER HA H 4.146 0.039 1 261 26 26 SER HB2 H 3.479 0.003 2 262 26 26 SER HB3 H 3.316 0.003 2 263 26 26 SER H H 8.503 0.002 1 264 26 26 SER N N 117.229 0.020 1 265 27 27 GLN C C 174.372 0.000 1 266 27 27 GLN CA C 53.637 0.063 1 267 27 27 GLN CB C 33.137 0.028 1 268 27 27 GLN CG C 33.562 0.033 1 269 27 27 GLN HA H 4.529 0.003 1 270 27 27 GLN HB2 H 2.088 0.008 2 271 27 27 GLN HB3 H 1.755 0.003 2 272 27 27 GLN HE21 H 7.767 0.001 2 273 27 27 GLN HE22 H 7.007 0.003 2 274 27 27 GLN HG2 H 2.314 0.013 2 275 27 27 GLN HG3 H 2.222 0.005 2 276 27 27 GLN H H 7.314 0.002 1 277 27 27 GLN N N 117.643 0.031 1 278 27 27 GLN NE2 N 111.127 0.067 1 279 27a 28 SER C C 175.425 0.000 1 280 27a 28 SER CA C 58.249 0.041 1 281 27a 28 SER CB C 62.928 0.024 1 282 27a 28 SER HA H 3.931 0.011 1 283 27a 28 SER HB2 H 3.848 0.003 2 284 27a 28 SER HB3 H 3.732 0.003 2 285 27a 28 SER H H 8.788 0.001 1 286 27a 28 SER N N 118.302 0.008 1 287 27b 29 VAL C C 173.796 0.000 1 288 27b 29 VAL CA C 59.387 0.063 1 289 27b 29 VAL CB C 30.464 0.079 1 290 27b 29 VAL CG1 C 20.766 0.057 2 291 27b 29 VAL CG2 C 19.553 0.056 2 292 27b 29 VAL HA H 3.785 0.003 1 293 27b 29 VAL HB H 2.331 0.004 1 294 27b 29 VAL HG1 H 0.771 0.001 2 295 27b 29 VAL HG2 H 0.840 0.001 2 296 27b 29 VAL H H 8.273 0.003 1 297 27b 29 VAL N N 118.921 0.017 1 298 27c 30 LEU C C 175.730 0.000 1 299 27c 30 LEU CA C 54.219 0.038 1 300 27c 30 LEU CB C 42.747 0.072 1 301 27c 30 LEU CD1 C 25.709 0.081 2 302 27c 30 LEU CD2 C 23.146 0.039 2 303 27c 30 LEU CG C 27.266 0.136 1 304 27c 30 LEU HA H 4.758 0.010 1 305 27c 30 LEU HB2 H 1.676 0.007 2 306 27c 30 LEU HB3 H 1.526 0.007 2 307 27c 30 LEU HD1 H 0.784 0.001 2 308 27c 30 LEU HD2 H 0.671 0.001 2 309 27c 30 LEU HG H 1.172 0.006 1 310 27c 30 LEU H H 7.674 0.002 1 311 27c 30 LEU N N 125.747 0.016 1 312 27d 31 TYR C C 176.582 0.000 1 313 27d 31 TYR CA C 55.236 0.105 1 314 27d 31 TYR CB C 39.149 0.054 1 315 27d 31 TYR HA H 5.193 0.003 1 316 27d 31 TYR HB2 H 4.073 0.014 2 317 27d 31 TYR HB3 H 3.001 0.009 2 318 27d 31 TYR H H 9.146 0.005 1 319 27d 31 TYR N N 132.647 0.014 1 320 27e 32 SER C C 176.537 0.000 1 321 27e 32 SER CA C 61.490 0.056 1 322 27e 32 SER CB C 62.771 0.125 1 323 27e 32 SER HA H 4.011 0.003 1 324 27e 32 SER HB2 H 3.898 0.001 2 325 27e 32 SER HB3 H 3.898 0.001 2 326 27e 32 SER H H 9.009 0.004 1 327 27e 32 SER N N 124.924 0.009 1 328 27f 33 SER C C 174.575 0.000 1 329 27f 33 SER CA C 60.764 0.109 1 330 27f 33 SER CB C 62.716 0.048 1 331 27f 33 SER HA H 4.088 0.004 1 332 27f 33 SER HB2 H 3.473 0.000 2 333 27f 33 SER HB3 H 3.316 0.000 2 334 27f 33 SER H H 6.716 0.003 1 335 27f 33 SER N N 113.631 0.005 1 336 28 34 ASN C C 175.013 0.000 1 337 28 34 ASN CA C 51.752 0.086 1 338 28 34 ASN CB C 39.048 0.086 1 339 28 34 ASN HA H 4.895 0.001 1 340 28 34 ASN HB2 H 3.114 0.011 2 341 28 34 ASN HB3 H 2.736 0.006 2 342 28 34 ASN HD21 H 7.396 0.005 2 343 28 34 ASN HD22 H 7.102 0.001 2 344 28 34 ASN H H 6.914 0.006 1 345 28 34 ASN N N 114.555 0.023 1 346 28 34 ASN ND2 N 108.617 0.038 1 347 29 35 SER C C 173.124 0.000 1 348 29 35 SER CA C 59.728 0.104 1 349 29 35 SER CB C 61.874 0.044 1 350 29 35 SER HA H 3.909 0.003 1 351 29 35 SER HB2 H 4.088 0.000 2 352 29 35 SER HB3 H 4.025 0.001 2 353 29 35 SER H H 8.195 0.002 1 354 29 35 SER N N 112.525 0.022 1 355 30 36 LYS C C 175.338 0.000 1 356 30 36 LYS CA C 55.240 0.046 1 357 30 36 LYS CB C 35.106 0.057 1 358 30 36 LYS CD C 27.888 0.053 1 359 30 36 LYS CE C 41.894 0.034 1 360 30 36 LYS CG C 25.086 0.064 1 361 30 36 LYS HA H 4.519 0.006 1 362 30 36 LYS HB2 H 1.598 0.004 2 363 30 36 LYS HB3 H 1.215 0.005 2 364 30 36 LYS HD2 H 0.419 0.005 2 365 30 36 LYS HD3 H -0.011 0.003 2 366 30 36 LYS HE2 H 2.102 0.002 2 367 30 36 LYS HE3 H 2.102 0.002 2 368 30 36 LYS HG2 H 0.812 0.004 2 369 30 36 LYS HG3 H 0.812 0.004 2 370 30 36 LYS H H 8.020 0.002 1 371 30 36 LYS N N 118.954 0.021 1 372 31 37 ASN C C 176.308 0.000 1 373 31 37 ASN CA C 53.053 0.054 1 374 31 37 ASN CB C 42.375 0.034 1 375 31 37 ASN HA H 5.470 0.005 1 376 31 37 ASN HB2 H 2.848 0.002 2 377 31 37 ASN HB3 H 2.141 0.002 2 378 31 37 ASN H H 9.040 0.003 1 379 31 37 ASN N N 121.006 0.011 1 380 32 38 TYR C C 172.806 0.000 1 381 32 38 TYR CA C 57.068 0.052 1 382 32 38 TYR CB C 35.403 0.032 1 383 32 38 TYR HA H 3.726 0.007 1 384 32 38 TYR HB2 H 2.900 0.004 2 385 32 38 TYR HB3 H 1.740 0.003 2 386 32 38 TYR H H 9.156 0.005 1 387 32 38 TYR N N 131.658 0.019 1 388 33 39 LEU C C 175.401 0.000 1 389 33 39 LEU CA C 51.365 0.039 1 390 33 39 LEU CB C 45.689 0.076 1 391 33 39 LEU CD1 C 22.924 0.087 2 392 33 39 LEU CD2 C 22.341 0.058 2 393 33 39 LEU CG C 25.338 0.063 1 394 33 39 LEU HA H 4.674 0.004 1 395 33 39 LEU HB2 H 0.806 0.011 2 396 33 39 LEU HB3 H 0.472 0.008 2 397 33 39 LEU HD1 H 0.097 0.002 2 398 33 39 LEU HD2 H -0.065 0.002 2 399 33 39 LEU HG H -0.416 0.005 1 400 33 39 LEU H H 7.230 0.004 1 401 33 39 LEU N N 125.207 0.018 1 402 34 40 ALA C C 175.238 0.000 1 403 34 40 ALA CA C 49.497 0.021 1 404 34 40 ALA CB C 23.811 0.077 1 405 34 40 ALA HA H 5.390 0.002 1 406 34 40 ALA HB H 1.345 0.004 1 407 34 40 ALA H H 9.360 0.002 1 408 34 40 ALA N N 130.417 0.026 1 409 35 41 TRP C C 175.604 0.000 1 410 35 41 TRP CA C 56.009 0.056 1 411 35 41 TRP CB C 33.575 0.022 1 412 35 41 TRP HA H 5.627 0.003 1 413 35 41 TRP HB2 H 3.156 0.007 2 414 35 41 TRP HB3 H 2.782 0.004 2 415 35 41 TRP H H 8.916 0.002 1 416 35 41 TRP N N 117.533 0.023 1 417 36 42 TYR C C 174.433 0.000 1 418 36 42 TYR CA C 56.997 0.074 1 419 36 42 TYR CB C 43.352 0.059 1 420 36 42 TYR HA H 5.334 0.006 1 421 36 42 TYR HB2 H 2.698 0.002 2 422 36 42 TYR HB3 H 2.698 0.002 2 423 36 42 TYR H H 10.116 0.002 1 424 36 42 TYR N N 121.047 0.020 1 425 37 43 GLN C C 173.808 0.000 1 426 37 43 GLN CA C 53.989 0.032 1 427 37 43 GLN CB C 34.623 0.010 1 428 37 43 GLN CG C 35.719 0.064 1 429 37 43 GLN HA H 4.397 0.004 1 430 37 43 GLN HB2 H 2.133 0.013 2 431 37 43 GLN HB3 H 2.133 0.013 2 432 37 43 GLN HG2 H 1.472 0.010 2 433 37 43 GLN HG3 H 1.472 0.010 2 434 37 43 GLN H H 9.448 0.007 1 435 37 43 GLN N N 123.091 0.044 1 436 38 44 GLN C C 175.020 0.000 1 437 38 44 GLN CA C 54.636 0.007 1 438 38 44 GLN CB C 31.639 0.000 1 439 38 44 GLN HA H 4.892 0.000 1 440 38 44 GLN HB2 H 2.558 0.000 2 441 38 44 GLN HB3 H 2.558 0.000 2 442 38 44 GLN H H 9.687 0.004 1 443 38 44 GLN N N 130.646 0.018 1 444 39 45 LYS CA C 55.264 0.045 1 445 39 45 LYS CB C 31.610 0.060 1 446 39 45 LYS CD C 29.371 0.035 1 447 39 45 LYS CE C 41.865 0.058 1 448 39 45 LYS CG C 26.575 0.051 1 449 39 45 LYS HA H 4.583 0.008 1 450 39 45 LYS HB2 H 2.007 0.010 2 451 39 45 LYS HB3 H 1.412 0.007 2 452 39 45 LYS HE2 H 3.125 0.005 2 453 39 45 LYS HE3 H 2.930 0.007 2 454 39 45 LYS HG2 H 1.386 0.015 2 455 39 45 LYS HG3 H 1.386 0.015 2 456 39 45 LYS H H 9.017 0.005 1 457 39 45 LYS N N 133.005 0.014 1 458 40 46 PRO C C 178.624 0.000 1 459 40 46 PRO CA C 64.219 0.042 1 460 40 46 PRO CB C 31.650 0.056 1 461 40 46 PRO CD C 50.528 0.077 1 462 40 46 PRO CG C 27.945 0.057 1 463 40 46 PRO HA H 4.461 0.002 1 464 40 46 PRO HB2 H 2.378 0.006 2 465 40 46 PRO HB3 H 1.976 0.009 2 466 40 46 PRO HD2 H 3.931 0.008 2 467 40 46 PRO HD3 H 3.681 0.011 2 468 40 46 PRO HG2 H 2.206 0.007 2 469 40 46 PRO HG3 H 2.091 0.011 2 470 41 47 GLY C C 173.660 0.000 1 471 41 47 GLY CA C 45.947 0.035 1 472 41 47 GLY HA2 H 4.264 0.005 2 473 41 47 GLY HA3 H 4.005 0.003 2 474 41 47 GLY H H 9.015 0.000 1 475 41 47 GLY N N 113.514 0.005 1 476 42 48 GLN CA C 53.203 0.028 1 477 42 48 GLN CB C 29.993 0.058 1 478 42 48 GLN CG C 32.919 0.045 1 479 42 48 GLN HA H 5.154 0.005 1 480 42 48 GLN HB2 H 2.177 0.020 2 481 42 48 GLN HB3 H 1.885 0.011 2 482 42 48 GLN HG2 H 2.353 0.002 2 483 42 48 GLN HG3 H 2.353 0.002 2 484 42 48 GLN H H 7.942 0.003 1 485 42 48 GLN N N 118.583 0.020 1 486 44 49 PRO C C 175.796 0.000 1 487 44 49 PRO CA C 62.439 0.052 1 488 44 49 PRO CB C 31.015 0.055 1 489 44 49 PRO CD C 48.607 0.048 1 490 44 49 PRO CG C 26.983 0.059 1 491 44 49 PRO HA H 4.331 0.006 1 492 44 49 PRO HB2 H 1.782 0.010 2 493 44 49 PRO HB3 H 1.571 0.008 2 494 44 49 PRO HD2 H 2.539 0.009 2 495 44 49 PRO HD3 H 2.194 0.012 2 496 44 49 PRO HG2 H 1.382 0.008 2 497 44 49 PRO HG3 H 1.246 0.004 2 498 45 51 LYS C C 175.789 0.000 1 499 45 51 LYS CA C 54.126 0.073 1 500 45 51 LYS CB C 35.594 0.051 1 501 45 51 LYS CD C 28.528 0.062 1 502 45 51 LYS CE C 41.787 0.034 1 503 45 51 LYS CG C 24.441 0.055 1 504 45 51 LYS HA H 4.644 0.008 1 505 45 51 LYS HB2 H 1.878 0.010 2 506 45 51 LYS HB3 H 1.751 0.005 2 507 45 51 LYS HD2 H 1.511 0.002 2 508 45 51 LYS HD3 H 1.431 0.002 2 509 45 51 LYS HE2 H 2.472 0.003 2 510 45 51 LYS HE3 H 2.472 0.003 2 511 45 51 LYS HG2 H 1.373 0.003 2 512 45 51 LYS HG3 H 1.120 0.004 2 513 45 51 LYS H H 8.832 0.004 1 514 45 51 LYS N N 123.690 0.025 1 515 46 52 LEU C C 174.840 0.000 1 516 46 52 LEU CA C 56.546 0.051 1 517 46 52 LEU CB C 42.275 0.050 1 518 46 52 LEU CD1 C 25.456 0.082 2 519 46 52 LEU CD2 C 23.187 0.052 2 520 46 52 LEU CG C 26.658 0.095 1 521 46 52 LEU HA H 3.229 0.005 1 522 46 52 LEU HB2 H 1.719 0.004 2 523 46 52 LEU HB3 H 1.291 0.010 2 524 46 52 LEU HD1 H 0.682 0.006 2 525 46 52 LEU HD2 H 0.407 0.002 2 526 46 52 LEU HG H 1.088 0.004 1 527 46 52 LEU H H 8.953 0.003 1 528 46 52 LEU N N 128.650 0.011 1 529 47 53 LEU C C 176.155 0.000 1 530 47 53 LEU CA C 54.853 0.041 1 531 47 53 LEU CB C 46.653 0.038 1 532 47 53 LEU CD1 C 23.463 0.085 2 533 47 53 LEU CD2 C 23.463 0.085 2 534 47 53 LEU CG C 26.357 0.072 1 535 47 53 LEU HA H 4.672 0.005 1 536 47 53 LEU HB2 H 1.488 0.012 2 537 47 53 LEU HB3 H 1.261 0.005 2 538 47 53 LEU HD1 H 0.432 0.003 2 539 47 53 LEU HD2 H 0.432 0.003 2 540 47 53 LEU HG H 0.554 0.003 1 541 47 53 LEU H H 9.008 0.003 1 542 47 53 LEU N N 125.534 0.028 1 543 48 54 ILE C C 173.565 0.000 1 544 48 54 ILE CA C 57.920 0.070 1 545 48 54 ILE CB C 44.610 0.103 1 546 48 54 ILE CD1 C 12.914 0.044 1 547 48 54 ILE CG1 C 28.429 0.105 1 548 48 54 ILE CG2 C 18.296 0.079 1 549 48 54 ILE HA H 5.123 0.005 1 550 48 54 ILE HB H 1.579 0.014 1 551 48 54 ILE HD1 H 0.529 0.001 1 552 48 54 ILE HG12 H 1.395 0.005 2 553 48 54 ILE HG13 H 0.924 0.008 2 554 48 54 ILE HG2 H 0.720 0.005 1 555 48 54 ILE H H 7.350 0.002 1 556 48 54 ILE N N 118.513 0.017 1 557 49 55 TYR C C 173.344 0.000 1 558 49 55 TYR CA C 55.975 0.053 1 559 49 55 TYR CB C 39.037 0.034 1 560 49 55 TYR HA H 5.359 0.004 1 561 49 55 TYR HB2 H 2.592 0.014 2 562 49 55 TYR HB3 H 2.592 0.014 2 563 49 55 TYR H H 9.381 0.004 1 564 49 55 TYR N N 123.390 0.023 1 565 50 56 TRP C C 180.681 0.000 1 566 50 56 TRP CA C 56.638 0.092 1 567 50 56 TRP CB C 28.982 0.026 1 568 50 56 TRP HA H 5.933 0.004 1 569 50 56 TRP HB2 H 3.775 0.002 2 570 50 56 TRP HB3 H 3.573 0.004 2 571 50 56 TRP H H 7.654 0.007 1 572 50 56 TRP N N 115.198 0.063 1 573 51 57 ALA C C 178.514 0.000 1 574 51 57 ALA CA C 57.867 0.066 1 575 51 57 ALA CB C 20.449 0.049 1 576 51 57 ALA HA H 3.636 0.003 1 577 51 57 ALA HB H 1.892 0.003 1 578 51 57 ALA H H 9.185 0.004 1 579 51 57 ALA N N 117.923 0.013 1 580 52 58 SER C C 175.179 0.000 1 581 52 58 SER CA C 58.195 0.125 1 582 52 58 SER CB C 66.467 0.175 1 583 52 58 SER HA H 4.728 0.005 1 584 52 58 SER HB2 H 4.261 0.004 2 585 52 58 SER HB3 H 3.873 0.004 2 586 52 58 SER H H 8.560 0.003 1 587 52 58 SER N N 113.468 0.027 1 588 53 59 THR C C 172.528 0.000 1 589 53 59 THR CA C 63.579 0.103 1 590 53 59 THR CB C 69.361 0.136 1 591 53 59 THR CG2 C 21.948 0.134 1 592 53 59 THR HA H 4.369 0.003 1 593 53 59 THR HB H 3.439 0.002 1 594 53 59 THR HG2 H 0.944 0.008 1 595 53 59 THR H H 9.302 0.003 1 596 53 59 THR N N 124.905 0.014 1 597 54 60 ARG C C 176.917 0.000 1 598 54 60 ARG CA C 56.804 0.072 1 599 54 60 ARG CB C 31.842 0.081 1 600 54 60 ARG CD C 43.531 0.053 1 601 54 60 ARG CG C 29.211 0.081 1 602 54 60 ARG HA H 4.481 0.012 1 603 54 60 ARG HB2 H 1.842 0.011 2 604 54 60 ARG HB3 H 1.842 0.011 2 605 54 60 ARG HD2 H 3.685 0.004 2 606 54 60 ARG HD3 H 3.685 0.004 2 607 54 60 ARG HG2 H 1.708 0.005 2 608 54 60 ARG HG3 H 1.467 0.009 2 609 54 60 ARG H H 8.892 0.005 1 610 54 60 ARG N N 128.554 0.020 1 611 55 61 GLU C C 175.832 0.000 1 612 55 61 GLU CA C 55.366 0.059 1 613 55 61 GLU CB C 30.333 0.074 1 614 55 61 GLU CG C 35.648 0.043 1 615 55 61 GLU HA H 4.832 0.008 1 616 55 61 GLU HB2 H 1.910 0.004 2 617 55 61 GLU HB3 H 1.666 0.007 2 618 55 61 GLU HG2 H 2.687 0.005 2 619 55 61 GLU HG3 H 2.225 0.005 2 620 55 61 GLU H H 8.115 0.003 1 621 55 61 GLU N N 125.534 0.021 1 622 56 62 SER C C 176.005 0.000 1 623 56 62 SER CA C 60.241 0.049 1 624 56 62 SER CB C 63.156 0.127 1 625 56 62 SER HA H 4.250 0.002 1 626 56 62 SER HB2 H 3.898 0.003 2 627 56 62 SER HB3 H 3.898 0.003 2 628 56 62 SER H H 9.336 0.007 1 629 56 62 SER N N 121.977 0.008 1 630 57 63 GLY C C 174.300 0.000 1 631 57 63 GLY CA C 45.295 0.116 1 632 57 63 GLY HA2 H 4.223 0.002 2 633 57 63 GLY HA3 H 3.715 0.006 2 634 57 63 GLY H H 8.888 0.008 1 635 57 63 GLY N N 115.600 0.019 1 636 58 64 VAL CA C 60.567 0.049 1 637 58 64 VAL CB C 32.965 0.091 1 638 58 64 VAL CG1 C 23.111 0.035 2 639 58 64 VAL CG2 C 20.099 0.076 2 640 58 64 VAL HA H 4.289 0.002 1 641 58 64 VAL HB H 2.274 0.003 1 642 58 64 VAL HG1 H 1.102 0.005 2 643 58 64 VAL HG2 H 0.969 0.002 2 644 58 64 VAL H H 7.622 0.002 1 645 58 64 VAL N N 125.765 0.008 1 646 59 65 PRO C C 176.591 0.000 1 647 59 65 PRO CA C 63.376 0.066 1 648 59 65 PRO CB C 33.764 0.048 1 649 59 65 PRO CD C 51.687 0.035 1 650 59 65 PRO CG C 27.741 0.058 1 651 59 65 PRO HA H 4.626 0.005 1 652 59 65 PRO HB2 H 2.674 0.004 2 653 59 65 PRO HB3 H 2.174 0.004 2 654 59 65 PRO HD2 H 4.181 0.004 2 655 59 65 PRO HD3 H 3.801 0.005 2 656 59 65 PRO HG2 H 2.279 0.006 2 657 59 65 PRO HG3 H 2.279 0.006 2 658 60 66 ASP C C 176.247 0.000 1 659 60 66 ASP CA C 55.845 0.022 1 660 60 66 ASP CB C 39.875 0.070 1 661 60 66 ASP HA H 4.169 0.002 1 662 60 66 ASP HB2 H 2.899 0.003 2 663 60 66 ASP HB3 H 2.646 0.002 2 664 60 66 ASP H H 8.541 0.005 1 665 60 66 ASP N N 120.001 0.015 1 666 61 67 ARG C C 176.080 0.000 1 667 61 67 ARG CA C 56.839 0.045 1 668 61 67 ARG CB C 29.354 0.054 1 669 61 67 ARG CD C 42.290 0.000 1 670 61 67 ARG HA H 4.235 0.003 1 671 61 67 ARG H H 7.078 0.003 1 672 61 67 ARG N N 114.872 0.014 1 673 62 68 PHE C C 174.622 0.000 1 674 62 68 PHE CA C 58.091 0.066 1 675 62 68 PHE CB C 40.253 0.086 1 676 62 68 PHE HA H 4.815 0.013 1 677 62 68 PHE HB2 H 3.049 0.004 2 678 62 68 PHE HB3 H 2.419 0.005 2 679 62 68 PHE H H 7.772 0.003 1 680 62 68 PHE N N 121.390 0.019 1 681 63 69 SER C C 172.856 0.000 1 682 63 69 SER CA C 57.086 0.105 1 683 63 69 SER CB C 65.540 0.054 1 684 63 69 SER HA H 4.783 0.012 1 685 63 69 SER HB2 H 3.713 0.004 2 686 63 69 SER HB3 H 3.713 0.004 2 687 63 69 SER H H 8.950 0.002 1 688 63 69 SER N N 116.265 0.034 1 689 64 70 GLY C C 172.709 0.000 1 690 64 70 GLY CA C 43.834 0.020 1 691 64 70 GLY HA2 H 5.305 0.007 2 692 64 70 GLY HA3 H 3.946 0.005 2 693 64 70 GLY H H 9.210 0.004 1 694 64 70 GLY N N 113.956 0.014 1 695 65 71 SER C C 174.502 0.000 1 696 65 71 SER CA C 57.066 0.109 1 697 65 71 SER CB C 66.257 0.121 1 698 65 71 SER HA H 4.962 0.003 1 699 65 71 SER HB2 H 3.961 0.005 2 700 65 71 SER HB3 H 3.788 0.002 2 701 65 71 SER H H 9.239 0.003 1 702 65 71 SER N N 117.231 0.026 1 703 66 72 GLY C C 172.340 0.000 1 704 66 72 GLY CA C 44.763 0.068 1 705 66 72 GLY HA2 H 5.256 0.004 2 706 66 72 GLY HA3 H 3.718 0.003 2 707 66 72 GLY H H 8.520 0.005 1 708 66 72 GLY N N 112.053 0.020 1 709 67 73 SER C C 174.838 0.000 1 710 67 73 SER CA C 57.665 0.086 1 711 67 73 SER CB C 64.401 0.145 1 712 67 73 SER HA H 4.376 0.006 1 713 67 73 SER HB2 H 3.831 0.010 2 714 67 73 SER HB3 H 3.574 0.002 2 715 67 73 SER H H 7.085 0.003 1 716 67 73 SER N N 109.293 0.020 1 717 68 74 GLY C C 171.424 0.000 1 718 68 74 GLY CA C 48.705 0.028 1 719 68 74 GLY HA2 H 4.255 0.002 2 720 68 74 GLY HA3 H 3.617 0.006 2 721 68 74 GLY H H 9.017 0.002 1 722 68 74 GLY N N 114.748 0.004 1 723 69 75 THR C C 173.674 0.000 1 724 69 75 THR CA C 60.546 0.158 1 725 69 75 THR CB C 71.596 0.107 1 726 69 75 THR CG2 C 20.200 0.115 1 727 69 75 THR HA H 5.189 0.003 1 728 69 75 THR HB H 4.752 0.004 1 729 69 75 THR HG2 H 0.841 0.002 1 730 69 75 THR H H 7.836 0.003 1 731 69 75 THR N N 115.620 0.011 1 732 70 76 ASP C C 173.419 0.000 1 733 70 76 ASP CA C 54.128 0.070 1 734 70 76 ASP CB C 43.759 0.072 1 735 70 76 ASP HA H 5.259 0.004 1 736 70 76 ASP HB2 H 2.471 0.008 2 737 70 76 ASP HB3 H 2.384 0.002 2 738 70 76 ASP H H 6.567 0.003 1 739 70 76 ASP N N 122.235 0.024 1 740 71 77 PHE C C 175.808 0.000 1 741 71 77 PHE CA C 57.393 0.077 1 742 71 77 PHE CB C 43.294 0.066 1 743 71 77 PHE HA H 5.356 0.009 1 744 71 77 PHE HB2 H 2.666 0.006 2 745 71 77 PHE HB3 H 2.666 0.006 2 746 71 77 PHE H H 8.973 0.003 1 747 71 77 PHE N N 122.379 0.015 1 748 72 78 THR C C 172.010 0.000 1 749 72 78 THR CA C 61.466 0.106 1 750 72 78 THR CB C 73.288 0.221 1 751 72 78 THR CG2 C 22.120 0.029 1 752 72 78 THR HA H 5.540 0.003 1 753 72 78 THR HB H 3.761 0.002 1 754 72 78 THR HG2 H 1.059 0.003 1 755 72 78 THR H H 8.801 0.002 1 756 72 78 THR N N 117.777 0.011 1 757 73 79 LEU C C 174.195 0.000 1 758 73 79 LEU CA C 53.189 0.071 1 759 73 79 LEU CB C 41.120 0.095 1 760 73 79 LEU CD1 C 23.512 0.064 2 761 73 79 LEU CD2 C 23.512 0.064 2 762 73 79 LEU CG C 26.477 0.049 1 763 73 79 LEU HA H 4.446 0.004 1 764 73 79 LEU HB2 H 0.354 0.007 2 765 73 79 LEU HB3 H 0.354 0.007 2 766 73 79 LEU HD1 H 0.245 0.004 2 767 73 79 LEU HD2 H 0.245 0.004 2 768 73 79 LEU HG H 0.159 0.002 1 769 73 79 LEU H H 8.840 0.002 1 770 73 79 LEU N N 130.301 0.013 1 771 74 80 THR C C 173.287 0.000 1 772 74 80 THR CA C 61.078 0.200 1 773 74 80 THR CB C 70.608 0.099 1 774 74 80 THR CG2 C 20.821 0.091 1 775 74 80 THR HA H 5.010 0.004 1 776 74 80 THR HB H 3.695 0.005 1 777 74 80 THR HG2 H 0.909 0.003 1 778 74 80 THR H H 8.935 0.002 1 779 74 80 THR N N 123.674 0.029 1 780 75 81 ILE C C 176.306 0.000 1 781 75 81 ILE CA C 59.907 0.093 1 782 75 81 ILE CB C 39.198 0.109 1 783 75 81 ILE CD1 C 14.009 0.073 1 784 75 81 ILE CG1 C 26.658 0.065 1 785 75 81 ILE CG2 C 17.359 0.061 1 786 75 81 ILE HA H 4.308 0.007 1 787 75 81 ILE HB H 1.345 0.005 1 788 75 81 ILE HD1 H 0.225 0.002 1 789 75 81 ILE HG12 H 0.915 0.009 2 790 75 81 ILE HG13 H 0.273 0.011 2 791 75 81 ILE HG2 H 0.107 0.004 1 792 75 81 ILE H H 8.861 0.002 1 793 75 81 ILE N N 128.216 0.012 1 794 76 82 SER C C 173.397 0.000 1 795 76 82 SER CA C 60.312 0.109 1 796 76 82 SER CB C 63.142 0.100 1 797 76 82 SER HA H 3.941 0.006 1 798 76 82 SER HB2 H 3.757 0.004 2 799 76 82 SER HB3 H 3.757 0.004 2 800 76 82 SER H H 8.853 0.003 1 801 76 82 SER N N 122.381 0.017 1 802 77 83 SER C C 173.846 0.000 1 803 77 83 SER CA C 56.446 0.068 1 804 77 83 SER CB C 62.675 0.037 1 805 77 83 SER HA H 3.728 0.008 1 806 77 83 SER HB2 H 3.607 0.001 2 807 77 83 SER HB3 H 3.521 0.000 2 808 77 83 SER H H 6.643 0.007 1 809 77 83 SER N N 114.344 0.012 1 810 78 84 LEU C C 177.096 0.000 1 811 78 84 LEU CA C 57.580 0.051 1 812 78 84 LEU CB C 42.644 0.030 1 813 78 84 LEU CG C 26.907 0.169 1 814 78 84 LEU CD1 C 26.907 0.169 2 815 78 84 LEU CD2 C 26.907 0.169 2 816 78 84 LEU HA H 3.788 0.008 1 817 78 84 LEU HB2 H 1.663 0.019 2 818 78 84 LEU HB3 H 1.395 0.005 2 819 78 84 LEU HD1 H 0.600 0.002 4 820 78 84 LEU HD2 H 0.600 0.002 4 821 78 84 LEU HG H 0.777 0.003 4 822 78 84 LEU H H 8.527 0.005 1 823 78 84 LEU N N 126.510 0.021 1 824 79 85 GLN C C 176.708 0.000 1 825 79 85 GLN CA C 53.264 0.033 1 826 79 85 GLN CB C 31.198 0.046 1 827 79 85 GLN CG C 33.526 0.044 1 828 79 85 GLN HA H 4.623 0.004 1 829 79 85 GLN HB2 H 2.450 0.009 2 830 79 85 GLN HB3 H 1.705 0.006 2 831 79 85 GLN HE21 H 7.273 0.002 2 832 79 85 GLN HE22 H 6.816 0.001 2 833 79 85 GLN HG2 H 2.469 0.006 2 834 79 85 GLN HG3 H 2.307 0.004 2 835 79 85 GLN H H 9.039 0.002 1 836 79 85 GLN N N 127.065 0.016 1 837 79 85 GLN NE2 N 115.010 0.026 1 838 80 86 ALA C C 180.128 0.000 1 839 80 86 ALA CA C 55.945 0.048 1 840 80 86 ALA CB C 17.613 0.112 1 841 80 86 ALA HA H 3.880 0.001 1 842 80 86 ALA HB H 1.474 0.003 1 843 80 86 ALA H H 9.002 0.003 1 844 80 86 ALA N N 125.743 0.017 1 845 81 87 GLU C C 175.978 0.000 1 846 81 87 GLU CA C 57.580 0.040 1 847 81 87 GLU CB C 28.692 0.044 1 848 81 87 GLU CG C 35.723 0.061 1 849 81 87 GLU HA H 4.345 0.002 1 850 81 87 GLU HB2 H 2.167 0.011 2 851 81 87 GLU HB3 H 2.111 0.001 2 852 81 87 GLU HG2 H 2.254 0.006 2 853 81 87 GLU HG3 H 2.254 0.006 2 854 81 87 GLU H H 9.002 0.007 1 855 81 87 GLU N N 114.950 0.018 1 856 82 88 ASP C C 177.501 0.000 1 857 82 88 ASP CA C 54.448 0.022 1 858 82 88 ASP CB C 41.238 0.028 1 859 82 88 ASP HA H 4.615 0.002 1 860 82 88 ASP HB2 H 3.006 0.008 2 861 82 88 ASP HB3 H 2.861 0.007 2 862 82 88 ASP H H 8.112 0.002 1 863 82 88 ASP N N 120.910 0.019 1 864 83 89 VAL C C 174.819 0.000 1 865 83 89 VAL CA C 65.570 0.104 1 866 83 89 VAL CB C 31.512 0.053 1 867 83 89 VAL CG1 C 22.693 0.064 2 868 83 89 VAL CG2 C 20.706 0.057 2 869 83 89 VAL HA H 3.768 0.003 1 870 83 89 VAL HB H 2.157 0.002 1 871 83 89 VAL HG1 H 1.163 0.003 2 872 83 89 VAL HG2 H 1.216 0.005 2 873 83 89 VAL H H 7.155 0.002 1 874 83 89 VAL N N 123.450 0.018 1 875 84 90 ALA C C 174.346 0.000 1 876 84 90 ALA CA C 51.474 0.034 1 877 84 90 ALA CB C 20.668 0.061 1 878 84 90 ALA HA H 4.490 0.002 1 879 84 90 ALA HB H 1.012 0.002 1 880 84 90 ALA H H 7.995 0.003 1 881 84 90 ALA N N 129.613 0.009 1 882 85 91 VAL C C 174.932 0.000 1 883 85 91 VAL CA C 61.441 0.064 1 884 85 91 VAL CB C 32.828 0.039 1 885 85 91 VAL CG1 C 22.130 0.007 2 886 85 91 VAL CG2 C 21.399 0.070 2 887 85 91 VAL HA H 4.841 0.006 1 888 85 91 VAL HB H 1.907 0.004 1 889 85 91 VAL HG1 H 1.009 0.008 2 890 85 91 VAL HG2 H 0.504 0.003 2 891 85 91 VAL H H 7.736 0.002 1 892 85 91 VAL N N 118.828 0.018 1 893 86 92 TYR C C 176.767 0.000 1 894 86 92 TYR CA C 56.941 0.053 1 895 86 92 TYR CB C 42.163 0.054 1 896 86 92 TYR HA H 5.442 0.003 1 897 86 92 TYR HB2 H 2.723 0.006 2 898 86 92 TYR HB3 H 2.723 0.006 2 899 86 92 TYR H H 8.700 0.003 1 900 86 92 TYR N N 125.430 0.028 1 901 87 93 TYR C C 175.552 0.000 1 902 87 93 TYR CA C 57.266 0.064 1 903 87 93 TYR CB C 44.327 0.044 1 904 87 93 TYR HA H 5.722 0.003 1 905 87 93 TYR HB2 H 3.115 0.005 2 906 87 93 TYR HB3 H 2.654 0.006 2 907 87 93 TYR H H 9.470 0.004 1 908 87 93 TYR N N 121.437 0.031 1 909 88 94 CYS C C 172.225 0.000 1 910 88 94 CYS CA C 53.174 0.035 1 911 88 94 CYS CB C 44.614 0.068 1 912 88 94 CYS HA H 5.329 0.004 1 913 88 94 CYS HB2 H 1.988 0.003 2 914 88 94 CYS HB3 H 1.363 0.002 2 915 88 94 CYS H H 7.775 0.003 1 916 88 94 CYS N N 117.944 0.030 1 917 89 95 GLN C C 174.168 0.000 1 918 89 95 GLN CA C 54.073 0.050 1 919 89 95 GLN CB C 33.712 0.080 1 920 89 95 GLN CG C 32.174 0.060 1 921 89 95 GLN HA H 5.055 0.004 1 922 89 95 GLN HB2 H 1.728 0.003 2 923 89 95 GLN HB3 H 1.150 0.003 2 924 89 95 GLN HG2 H 1.620 0.003 2 925 89 95 GLN HG3 H 0.903 0.007 2 926 89 95 GLN H H 8.983 0.003 1 927 89 95 GLN N N 123.373 0.014 1 928 90 96 GLN C C 174.271 0.000 1 929 90 96 GLN CA C 52.401 0.078 1 930 90 96 GLN CB C 28.247 0.077 1 931 90 96 GLN CG C 31.757 0.071 1 932 90 96 GLN HA H 5.315 0.007 1 933 90 96 GLN HB2 H 2.590 0.015 2 934 90 96 GLN HB3 H 1.801 0.012 2 935 90 96 GLN HG2 H 2.862 0.001 2 936 90 96 GLN HG3 H 2.142 0.006 2 937 90 96 GLN H H 8.525 0.006 1 938 90 96 GLN N N 124.134 0.022 1 939 91 97 TYR C C 172.163 0.000 1 940 91 97 TYR CA C 54.251 0.028 1 941 91 97 TYR CB C 34.953 0.155 1 942 91 97 TYR HA H 3.871 0.005 1 943 91 97 TYR HB2 H 2.090 0.002 2 944 91 97 TYR HB3 H 1.143 0.001 2 945 91 97 TYR H H 7.213 0.003 1 946 91 97 TYR N N 120.806 0.013 1 947 92 98 TYR C C 176.287 0.000 1 948 92 98 TYR CA C 60.207 0.037 1 949 92 98 TYR CB C 40.798 0.056 1 950 92 98 TYR HA H 3.848 0.004 1 951 92 98 TYR HB2 H 3.029 0.010 2 952 92 98 TYR HB3 H 3.029 0.010 2 953 92 98 TYR H H 8.834 0.003 1 954 92 98 TYR N N 125.015 0.014 1 955 93 99 SER C C 173.195 0.000 1 956 93 99 SER CA C 56.045 0.122 1 957 93 99 SER CB C 65.273 0.007 1 958 93 99 SER HA H 4.716 0.009 1 959 93 99 SER HB2 H 3.706 0.001 2 960 93 99 SER HB3 H 3.635 0.001 2 961 93 99 SER H H 8.712 0.003 1 962 93 99 SER N N 112.933 0.020 1 963 94 100 THR CA C 59.654 0.067 1 964 94 100 THR CB C 68.751 0.080 1 965 94 100 THR CG2 C 22.070 0.105 1 966 94 100 THR HA H 4.131 0.005 1 967 94 100 THR HB H 4.080 0.004 1 968 94 100 THR HG2 H 0.964 0.000 1 969 94 100 THR H H 8.328 0.005 1 970 94 100 THR N N 117.078 0.020 1 971 96 102 TYR C C 175.120 0.000 1 972 96 102 TYR CA C 54.992 0.000 1 973 97 103 SER C C 172.613 0.000 1 974 97 103 SER CA C 56.355 0.013 1 975 97 103 SER CB C 66.372 0.070 1 976 97 103 SER HA H 5.350 0.004 1 977 97 103 SER HB2 H 4.329 0.004 2 978 97 103 SER HB3 H 4.184 0.003 2 979 97 103 SER H H 7.493 0.001 1 980 97 103 SER N N 113.157 0.005 1 981 98 104 PHE C C 178.365 0.000 1 982 98 104 PHE CA C 56.489 0.025 1 983 98 104 PHE CB C 44.297 0.109 1 984 98 104 PHE HA H 5.442 0.003 1 985 98 104 PHE HB2 H 3.563 0.011 2 986 98 104 PHE HB3 H 3.140 0.001 2 987 98 104 PHE H H 9.090 0.002 1 988 98 104 PHE N N 121.203 0.037 1 989 99 105 GLY C C 173.339 0.000 1 990 99 105 GLY CA C 44.684 0.051 1 991 99 105 GLY HA2 H 4.542 0.005 2 992 99 105 GLY HA3 H 4.296 0.010 2 993 99 105 GLY H H 8.771 0.003 1 994 99 105 GLY N N 106.902 0.021 1 995 100 106 GLN C C 176.012 0.000 1 996 100 106 GLN CA C 57.589 0.031 1 997 100 106 GLN CB C 27.585 0.054 1 998 100 106 GLN CG C 33.574 0.031 1 999 100 106 GLN HA H 4.403 0.002 1 1000 100 106 GLN HB2 H 2.361 0.005 2 1001 100 106 GLN HB3 H 2.361 0.005 2 1002 100 106 GLN HG2 H 2.778 0.003 2 1003 100 106 GLN HG3 H 2.778 0.003 2 1004 100 106 GLN H H 9.024 0.004 1 1005 100 106 GLN N N 118.074 0.015 1 1006 101 107 GLY C C 171.825 0.000 1 1007 101 107 GLY CA C 45.370 0.021 1 1008 101 107 GLY HA2 H 3.767 0.003 2 1009 101 107 GLY HA3 H 3.257 0.004 2 1010 101 107 GLY H H 6.801 0.003 1 1011 101 107 GLY N N 108.040 0.012 1 1012 102 108 THR C C 173.848 0.000 1 1013 102 108 THR CA C 61.746 0.089 1 1014 102 108 THR CB C 72.702 0.088 1 1015 102 108 THR CG2 C 21.285 0.133 1 1016 102 108 THR HA H 4.787 0.002 1 1017 102 108 THR HB H 3.672 0.005 1 1018 102 108 THR HG2 H 1.011 0.006 1 1019 102 108 THR H H 8.016 0.001 1 1020 102 108 THR N N 119.258 0.021 1 1021 103 109 LYS C C 173.365 0.000 1 1022 103 109 LYS CA C 56.683 0.029 1 1023 103 109 LYS CB C 33.374 0.064 1 1024 103 109 LYS CD C 29.403 0.080 1 1025 103 109 LYS CE C 42.034 0.040 1 1026 103 109 LYS CG C 25.112 0.114 1 1027 103 109 LYS HA H 4.506 0.004 1 1028 103 109 LYS HB2 H 1.966 0.009 2 1029 103 109 LYS HB3 H 1.858 0.006 2 1030 103 109 LYS HD2 H 1.705 0.005 2 1031 103 109 LYS HD3 H 1.705 0.005 2 1032 103 109 LYS HE2 H 2.965 0.004 2 1033 103 109 LYS HE3 H 2.965 0.004 2 1034 103 109 LYS HG2 H 1.478 0.005 2 1035 103 109 LYS HG3 H 1.375 0.001 2 1036 103 109 LYS H H 8.320 0.002 1 1037 103 109 LYS N N 130.507 0.021 1 1038 104 110 LEU C C 175.101 0.000 1 1039 104 110 LEU CA C 54.359 0.047 1 1040 104 110 LEU CB C 44.771 0.031 1 1041 104 110 LEU CD1 C 25.849 0.064 2 1042 104 110 LEU CD2 C 25.849 0.064 2 1043 104 110 LEU CG C 28.322 0.043 1 1044 104 110 LEU HA H 5.371 0.002 1 1045 104 110 LEU HB2 H 2.208 0.005 2 1046 104 110 LEU HB3 H 1.552 0.003 2 1047 104 110 LEU HD1 H 0.772 0.005 2 1048 104 110 LEU HD2 H 0.772 0.005 2 1049 104 110 LEU HG H 1.622 0.003 1 1050 104 110 LEU H H 8.698 0.003 1 1051 104 110 LEU N N 131.034 0.006 1 1052 105 111 GLU C C 174.129 0.000 1 1053 105 111 GLU CA C 54.028 0.061 1 1054 105 111 GLU CB C 34.205 0.070 1 1055 105 111 GLU CG C 36.236 0.015 1 1056 105 111 GLU HA H 4.836 0.003 1 1057 105 111 GLU HB2 H 2.049 0.005 2 1058 105 111 GLU HB3 H 1.850 0.003 2 1059 105 111 GLU HG2 H 2.147 0.001 2 1060 105 111 GLU HG3 H 2.147 0.001 2 1061 105 111 GLU H H 8.724 0.004 1 1062 105 111 GLU N N 124.486 0.008 1 1063 106 112 ILE C C 177.088 0.000 1 1064 106 112 ILE CA C 59.682 0.061 1 1065 106 112 ILE CB C 38.681 0.106 1 1066 106 112 ILE CD1 C 12.989 0.039 1 1067 106 112 ILE CG1 C 28.029 0.107 1 1068 106 112 ILE CG2 C 17.910 0.035 1 1069 106 112 ILE HA H 4.705 0.003 1 1070 106 112 ILE HB H 1.680 0.002 1 1071 106 112 ILE HD1 H 0.800 0.002 1 1072 106 112 ILE HG12 H 1.515 0.005 2 1073 106 112 ILE HG13 H 1.029 0.004 2 1074 106 112 ILE HG2 H 0.908 0.004 1 1075 106 112 ILE H H 8.350 0.005 1 1076 106 112 ILE N N 120.652 0.018 1 1077 107 113 LYS C C 174.651 0.000 1 1078 107 113 LYS CA C 56.106 0.043 1 1079 107 113 LYS CB C 33.190 0.053 1 1080 107 113 LYS CD C 29.328 0.060 1 1081 107 113 LYS CE C 42.027 0.023 1 1082 107 113 LYS CG C 24.487 0.058 1 1083 107 113 LYS HA H 4.155 0.002 1 1084 107 113 LYS HB2 H 1.598 0.004 2 1085 107 113 LYS HB3 H 1.232 0.002 2 1086 107 113 LYS HD2 H 1.622 0.009 2 1087 107 113 LYS HD3 H 1.622 0.009 2 1088 107 113 LYS HE2 H 2.954 0.002 2 1089 107 113 LYS HE3 H 2.954 0.002 2 1090 107 113 LYS HG2 H 1.316 0.002 2 1091 107 113 LYS HG3 H 1.316 0.002 2 1092 107 113 LYS H H 7.965 0.004 1 1093 107 113 LYS N N 130.994 0.006 1 1094 108 114 ARG CA C 57.537 0.047 1 1095 108 114 ARG CB C 31.449 0.035 1 1096 108 114 ARG CD C 43.548 0.034 1 1097 108 114 ARG CG C 27.354 0.050 1 1098 108 114 ARG HA H 4.183 0.001 1 1099 108 114 ARG HB2 H 1.858 0.003 2 1100 108 114 ARG HB3 H 1.724 0.006 2 1101 108 114 ARG HD2 H 3.195 0.002 2 1102 108 114 ARG HD3 H 3.195 0.002 2 1103 108 114 ARG HG2 H 1.632 0.002 2 1104 108 114 ARG HG3 H 1.632 0.002 2 1105 108 114 ARG H H 8.218 0.007 1 1106 108 114 ARG N N 133.565 0.010 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 819 '819,819,820,820,820,821' stop_ save_