data_15718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the inner DysF domain of human myoferlin ; _BMRB_accession_number 15718 _BMRB_flat_file_name bmr15718.str _Entry_type original _Submission_date 2008-04-07 _Accession_date 2008-04-07 _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 Patel Pryank . . 2 Harris Richard . . 3 Keep Nicholas . . 4 Driscoll Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 729 "13C chemical shifts" 544 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-06-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Entry_Citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the inner DysF domain of myoferlin and implications for limb girdle muscular dystrophy type 2b' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18495154 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patel Pryank . . 2 Harris Richard . . 3 Geddes Stella M. . 4 Strehle Eugen-Matthias . . 5 Watson James D. . 6 Bashir Rumaisa . . 7 Bushby Katherine . . 8 Driscoll Paul C. . 9 Keep Nicholas H. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 379 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 981 _Page_last 990 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name myoferlin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DysF $DysF 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_DysF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DysF _Molecular_mass 14195.573 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; IDPFTADAGHTEFTDEVYQN ESRYPGGDWKPAEDTYTDAN GDKAASPSELTCPPGWEWED DAWSYDINRAVDEKGWEYGI TIPPDHKPKSWVAAEKMYHT HRRRRLVRKRKKDLTQTASS TAR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 ILE 2 10 ASP 3 11 PRO 4 12 PHE 5 13 THR 6 14 ALA 7 15 ASP 8 16 ALA 9 17 GLY 10 18 HIS 11 19 THR 12 20 GLU 13 21 PHE 14 22 THR 15 23 ASP 16 24 GLU 17 25 VAL 18 26 TYR 19 27 GLN 20 28 ASN 21 29 GLU 22 30 SER 23 31 ARG 24 32 TYR 25 33 PRO 26 34 GLY 27 35 GLY 28 36 ASP 29 37 TRP 30 38 LYS 31 39 PRO 32 40 ALA 33 41 GLU 34 42 ASP 35 43 THR 36 44 TYR 37 45 THR 38 46 ASP 39 47 ALA 40 48 ASN 41 49 GLY 42 50 ASP 43 51 LYS 44 52 ALA 45 53 ALA 46 54 SER 47 55 PRO 48 56 SER 49 57 GLU 50 58 LEU 51 59 THR 52 60 CYS 53 61 PRO 54 62 PRO 55 63 GLY 56 64 TRP 57 65 GLU 58 66 TRP 59 67 GLU 60 68 ASP 61 69 ASP 62 70 ALA 63 71 TRP 64 72 SER 65 73 TYR 66 74 ASP 67 75 ILE 68 76 ASN 69 77 ARG 70 78 ALA 71 79 VAL 72 80 ASP 73 81 GLU 74 82 LYS 75 83 GLY 76 84 TRP 77 85 GLU 78 86 TYR 79 87 GLY 80 88 ILE 81 89 THR 82 90 ILE 83 91 PRO 84 92 PRO 85 93 ASP 86 94 HIS 87 95 LYS 88 96 PRO 89 97 LYS 90 98 SER 91 99 TRP 92 100 VAL 93 101 ALA 94 102 ALA 95 103 GLU 96 104 LYS 97 105 MET 98 106 TYR 99 107 HIS 100 108 THR 101 109 HIS 102 110 ARG 103 111 ARG 104 112 ARG 105 113 ARG 106 114 LEU 107 115 VAL 108 116 ARG 109 117 LYS 110 118 ARG 111 119 LYS 112 120 LYS 113 121 ASP 114 122 LEU 115 123 THR 116 124 GLN 117 125 THR 118 126 ALA 119 127 SER 120 128 SER 121 129 THR 122 130 ALA 123 131 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 2K2O "Solution Structure Of The Inner Dysf Domain Of Human Myoferlin" 100.00 123 100.00 100.00 4.09e-84 DBJ BAA86521 "KIAA1207 protein [Homo sapiens]" 95.93 2061 100.00 100.00 5.01e-74 DBJ BAG10438 "myoferlin [synthetic construct]" 95.93 2061 100.00 100.00 5.01e-74 EMBL CAB46370 "hypothetical protein [Homo sapiens]" 95.93 1430 100.00 100.00 5.24e-74 GB AAF27176 "myoferlin [Homo sapiens]" 95.93 2061 100.00 100.00 5.01e-74 GB AAF27177 "myoferlin [Homo sapiens]" 95.93 2018 100.00 100.00 3.97e-74 GB AAG23737 "fer-1 like protein 3 [Homo sapiens]" 95.93 2048 100.00 100.00 5.42e-74 GB AAH52617 "MYOF protein [Homo sapiens]" 95.93 1577 100.00 100.00 3.68e-74 GB AIC59956 "MYOF, partial [synthetic construct]" 95.93 1577 100.00 100.00 3.68e-74 REF NP_038479 "myoferlin isoform a [Homo sapiens]" 95.93 2061 100.00 100.00 5.01e-74 REF NP_579899 "myoferlin isoform b [Homo sapiens]" 95.93 2048 100.00 100.00 5.07e-74 REF XP_001089235 "PREDICTED: myoferlin [Macaca mulatta]" 95.93 2175 100.00 100.00 8.32e-74 REF XP_002756458 "PREDICTED: myoferlin isoform X4 [Callithrix jacchus]" 95.93 2048 97.46 100.00 7.81e-73 REF XP_003255276 "PREDICTED: myoferlin isoform X1 [Nomascus leucogenys]" 95.93 2061 100.00 100.00 5.52e-74 SP Q9NZM1 "RecName: Full=Myoferlin; AltName: Full=Fer-1-like protein 3" 95.93 2061 100.00 100.00 5.01e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DysF Human 9606 Eukaryota Metazoa Homo sapiens myoferlin 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 $DysF 'recombinant technology' . Escherichia coli BL21 'pET-151D TOPO' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_DysF _Saveframe_category sample _Sample_type solution _Details '15N-labelled DysF domain in 20mM MES, 100mM NaCl, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DysF 1.3 mM '[U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_15N_13C_DysF _Saveframe_category sample _Sample_type solution _Details '15N/13C-labelled DysF domain in 20 mM MES, 100 mM NaCl, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DysF 1.3 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_15N_13C_DysF_in_D2O _Saveframe_category sample _Sample_type solution _Details '15N/13C DysF in 20 mM MES, 100 mM NaCl, pH 6.5, in ~100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DysF 1.3 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Protein Dihedral Angle Backbone Prediction' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 $15N_DysF save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_13C_DysF save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_13C_DysF_in_D2O save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_DysF save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N_DysF save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N_13C_DysF save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N_13C_DysF save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N_13C_DysF save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_13C_DysF save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N_13C_DysF save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $15N_13C_DysF save_ save_3D_HA(CA)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)NH' _Sample_label $15N_13C_DysF save_ save_3D_HA(CACO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CACO)NH' _Sample_label $15N_13C_DysF save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N_13C_DysF_in_D2O save_ save_aro-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name aro-HSQC _Sample_label $15N_13C_DysF_in_D2O save_ save_aro-TOCSY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name aro-TOCSY-HSQC _Sample_label $15N_13C_DysF_in_D2O save_ save_aro-NOESY-HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name aro-NOESY-HSQC _Sample_label $15N_13C_DysF_in_D2O save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N_13C_DysF_in_D2O save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N_13C_DysF_in_D2O save_ save_IPAP_20 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label $15N_DysF save_ save_IPAP_21 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label $15N_DysF save_ ####################### # Sample conditions # ####################### save_Standard_Conditions _Saveframe_category sample_conditions _Details '20mM MES, 100 mM NaCl, pH 6.5' 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_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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_Chemical_Shift_List _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCO' '3D HN(CA)CO' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $15N_13C_DysF $15N_DysF $15N_13C_DysF_in_D2O stop_ _Sample_conditions_label $Standard_Conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DysF _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 9 1 ILE HA H 4.180 0.006 1 2 9 1 ILE HB H 1.800 0.006 1 3 9 1 ILE HD1 H 0.834 0.004 1 4 9 1 ILE HG12 H 1.144 0.003 2 5 9 1 ILE HG13 H 1.415 0.003 2 6 9 1 ILE HG2 H 0.866 0.011 1 7 9 1 ILE C C 175.807 0.010 1 8 9 1 ILE CA C 61.169 0.011 1 9 9 1 ILE CB C 39.090 0.014 1 10 9 1 ILE CD1 C 13.144 0.4 1 11 9 1 ILE CG1 C 27.388 0.4 1 12 9 1 ILE CG2 C 17.672 0.4 1 13 10 2 ASP H H 8.405 0.006 1 14 10 2 ASP HA H 4.860 0.003 1 15 10 2 ASP HB2 H 2.537 0.006 2 16 10 2 ASP HB3 H 2.736 0.006 2 17 10 2 ASP C C 174.884 0.4 1 18 10 2 ASP CA C 52.250 0.001 1 19 10 2 ASP CB C 41.580 0.059 1 20 10 2 ASP N N 126.335 0.031 1 21 11 3 PRO HA H 4.316 0.006 1 22 11 3 PRO HB2 H 1.632 0.017 2 23 11 3 PRO HB3 H 2.141 0.005 2 24 11 3 PRO HD2 H 3.730 0.006 2 25 11 3 PRO HD3 H 3.854 0.005 2 26 11 3 PRO HG2 H 1.729 0.010 2 27 11 3 PRO HG3 H 1.895 0.006 2 28 11 3 PRO C C 176.990 0.002 1 29 11 3 PRO CA C 63.634 0.036 1 30 11 3 PRO CB C 32.132 0.032 1 31 11 3 PRO CD C 50.945 0.005 1 32 11 3 PRO CG C 27.078 0.012 1 33 12 4 PHE H H 8.226 0.015 1 34 12 4 PHE HA H 4.603 0.010 1 35 12 4 PHE HB2 H 3.078 0.009 2 36 12 4 PHE HB3 H 3.166 0.008 2 37 12 4 PHE HD1 H 7.268 0.016 3 38 12 4 PHE HD2 H 7.268 0.016 3 39 12 4 PHE HE1 H 7.313 0.003 3 40 12 4 PHE HE2 H 7.313 0.003 3 41 12 4 PHE C C 176.229 0.004 1 42 12 4 PHE CA C 58.168 0.049 1 43 12 4 PHE CB C 39.136 0.026 1 44 12 4 PHE CD1 C 131.831 0.109 3 45 12 4 PHE CD2 C 131.831 0.109 3 46 12 4 PHE CE1 C 131.469 0.003 3 47 12 4 PHE CE2 C 131.469 0.003 3 48 12 4 PHE N N 119.092 0.132 1 49 13 5 THR H H 7.755 0.012 1 50 13 5 THR HA H 4.263 0.005 1 51 13 5 THR HB H 4.170 0.008 1 52 13 5 THR HG2 H 1.166 0.008 1 53 13 5 THR C C 174.315 0.011 1 54 13 5 THR CA C 61.909 0.096 1 55 13 5 THR CB C 69.945 0.089 1 56 13 5 THR CG2 C 21.679 0.010 1 57 13 5 THR N N 115.191 0.132 1 58 14 6 ALA H H 8.153 0.015 1 59 14 6 ALA HA H 4.220 0.008 1 60 14 6 ALA HB H 1.363 0.012 1 61 14 6 ALA C C 177.468 0.005 1 62 14 6 ALA CA C 53.035 0.043 1 63 14 6 ALA CB C 19.252 0.073 1 64 14 6 ALA N N 126.537 0.144 1 65 15 7 ASP H H 8.128 0.021 1 66 15 7 ASP HA H 4.442 0.006 1 67 15 7 ASP HB2 H 2.464 0.023 2 68 15 7 ASP HB3 H 2.575 0.012 2 69 15 7 ASP C C 176.308 0.022 1 70 15 7 ASP CA C 54.275 0.058 1 71 15 7 ASP CB C 41.204 0.011 1 72 15 7 ASP N N 119.016 0.152 1 73 16 8 ALA H H 8.084 0.018 1 74 16 8 ALA HA H 4.228 0.006 1 75 16 8 ALA HB H 1.359 0.010 1 76 16 8 ALA C C 178.507 0.020 1 77 16 8 ALA CA C 53.183 0.062 1 78 16 8 ALA CB C 19.181 0.086 1 79 16 8 ALA N N 124.593 0.130 1 80 17 9 GLY H H 8.416 0.020 1 81 17 9 GLY HA2 H 3.891 0.005 2 82 17 9 GLY HA3 H 3.896 0.006 2 83 17 9 GLY C C 174.123 0.015 1 84 17 9 GLY CA C 45.532 0.052 1 85 17 9 GLY N N 107.549 0.168 1 86 18 10 HIS H H 8.049 0.013 1 87 18 10 HIS HA H 4.950 0.015 1 88 18 10 HIS HB2 H 3.225 0.006 2 89 18 10 HIS HB3 H 3.420 0.010 2 90 18 10 HIS HD2 H 7.220 0.007 1 91 18 10 HIS HE1 H 8.366 0.000 1 92 18 10 HIS C C 175.212 0.4 1 93 18 10 HIS CA C 55.900 0.038 1 94 18 10 HIS CB C 30.671 0.073 1 95 18 10 HIS CD2 C 119.975 0.006 1 96 18 10 HIS CE1 C 137.170 0.002 1 97 18 10 HIS N N 118.299 0.082 1 98 19 11 THR H H 8.571 0.008 1 99 19 11 THR HA H 4.283 0.011 1 100 19 11 THR HB H 4.179 0.013 1 101 19 11 THR HG2 H 1.152 0.011 1 102 19 11 THR C C 173.194 0.4 1 103 19 11 THR CA C 62.045 0.131 1 104 19 11 THR CB C 70.010 0.008 1 105 19 11 THR CG2 C 21.729 0.033 1 106 19 11 THR N N 113.438 0.025 1 107 20 12 GLU H H 8.156 0.009 1 108 20 12 GLU HA H 5.524 0.015 1 109 20 12 GLU HB2 H 2.018 0.018 2 110 20 12 GLU HB3 H 2.078 0.005 2 111 20 12 GLU HG2 H 2.260 0.010 2 112 20 12 GLU HG3 H 2.266 0.009 2 113 20 12 GLU C C 174.803 0.010 1 114 20 12 GLU CA C 55.288 0.043 1 115 20 12 GLU CB C 34.141 0.028 1 116 20 12 GLU CG C 36.371 0.017 1 117 20 12 GLU N N 121.398 0.066 1 118 21 13 PHE H H 9.059 0.009 1 119 21 13 PHE HA H 4.514 0.010 1 120 21 13 PHE HB2 H 2.293 0.014 2 121 21 13 PHE HB3 H 2.852 0.008 2 122 21 13 PHE HD1 H 6.909 0.020 3 123 21 13 PHE HD2 H 6.909 0.020 3 124 21 13 PHE HE1 H 7.264 0.009 3 125 21 13 PHE HE2 H 7.264 0.009 3 126 21 13 PHE C C 173.140 0.007 1 127 21 13 PHE CA C 58.844 0.069 1 128 21 13 PHE CB C 44.498 0.030 1 129 21 13 PHE CD1 C 131.906 0.026 3 130 21 13 PHE CD2 C 131.906 0.026 3 131 21 13 PHE CE1 C 131.915 0.005 3 132 21 13 PHE CE2 C 131.915 0.005 3 133 21 13 PHE N N 123.347 0.060 1 134 22 14 THR H H 7.565 0.014 1 135 22 14 THR HA H 4.494 0.009 1 136 22 14 THR HB H 3.682 0.008 1 137 22 14 THR HG2 H 0.960 0.010 1 138 22 14 THR C C 172.932 0.027 1 139 22 14 THR CA C 62.303 0.031 1 140 22 14 THR CB C 69.449 0.080 1 141 22 14 THR CG2 C 21.801 0.017 1 142 22 14 THR N N 123.455 0.153 1 143 23 15 ASP H H 8.520 0.012 1 144 23 15 ASP HA H 4.956 0.006 1 145 23 15 ASP HB2 H 2.761 0.012 2 146 23 15 ASP HB3 H 2.925 0.011 2 147 23 15 ASP C C 174.476 0.013 1 148 23 15 ASP CA C 54.942 0.047 1 149 23 15 ASP CB C 43.855 0.013 1 150 23 15 ASP N N 129.242 0.136 1 151 24 16 GLU H H 8.371 0.016 1 152 24 16 GLU HA H 6.242 0.012 1 153 24 16 GLU HB2 H 1.655 0.009 2 154 24 16 GLU HB3 H 1.847 0.007 2 155 24 16 GLU HG2 H 2.091 0.009 2 156 24 16 GLU HG3 H 2.572 0.015 2 157 24 16 GLU C C 175.034 0.010 1 158 24 16 GLU CA C 53.251 0.032 1 159 24 16 GLU CB C 34.369 0.075 1 160 24 16 GLU CG C 34.476 0.028 1 161 24 16 GLU N N 113.473 0.136 1 162 25 17 VAL H H 8.863 0.014 1 163 25 17 VAL HA H 4.281 0.007 1 164 25 17 VAL HB H 1.884 0.011 1 165 25 17 VAL HG1 H 0.279 0.007 2 166 25 17 VAL HG2 H 0.903 0.008 2 167 25 17 VAL C C 171.424 0.015 1 168 25 17 VAL CA C 61.917 0.075 1 169 25 17 VAL CB C 34.837 0.015 1 170 25 17 VAL CG1 C 20.340 0.010 2 171 25 17 VAL CG2 C 22.304 0.007 2 172 25 17 VAL N N 120.817 0.135 1 173 26 18 TYR H H 9.273 0.015 1 174 26 18 TYR HA H 5.240 0.015 1 175 26 18 TYR HB2 H 2.083 0.012 2 176 26 18 TYR HB3 H 2.830 0.011 2 177 26 18 TYR HD1 H 6.460 0.014 3 178 26 18 TYR HD2 H 6.460 0.014 3 179 26 18 TYR HE1 H 6.454 0.009 3 180 26 18 TYR HE2 H 6.454 0.009 3 181 26 18 TYR C C 174.881 0.013 1 182 26 18 TYR CA C 57.270 0.032 1 183 26 18 TYR CB C 39.012 0.016 1 184 26 18 TYR CD1 C 131.825 0.042 3 185 26 18 TYR CD2 C 131.825 0.042 3 186 26 18 TYR CE1 C 117.252 0.004 3 187 26 18 TYR CE2 C 117.252 0.004 3 188 26 18 TYR N N 123.324 0.153 1 189 27 19 GLN H H 9.030 0.014 1 190 27 19 GLN HA H 4.643 0.007 1 191 27 19 GLN HB2 H 1.763 0.010 2 192 27 19 GLN HB3 H 1.941 0.015 2 193 27 19 GLN HE21 H 7.090 0.003 1 194 27 19 GLN HE22 H 7.506 0.003 1 195 27 19 GLN HG2 H 2.082 0.013 2 196 27 19 GLN HG3 H 2.084 0.013 2 197 27 19 GLN C C 175.528 0.003 1 198 27 19 GLN CA C 54.451 0.028 1 199 27 19 GLN CB C 31.734 0.043 1 200 27 19 GLN CG C 34.048 0.004 1 201 27 19 GLN N N 124.452 0.142 1 202 27 19 GLN NE2 N 111.950 0.088 1 203 28 20 ASN H H 9.190 0.016 1 204 28 20 ASN HA H 5.688 0.011 1 205 28 20 ASN HB2 H 2.487 0.007 2 206 28 20 ASN HB3 H 2.990 0.015 2 207 28 20 ASN HD21 H 6.704 0.005 1 208 28 20 ASN HD22 H 6.704 0.005 1 209 28 20 ASN C C 174.637 0.025 1 210 28 20 ASN CA C 53.782 0.025 1 211 28 20 ASN CB C 43.554 0.032 1 212 28 20 ASN N N 123.647 0.152 1 213 28 20 ASN ND2 N 116.951 0.1 1 214 29 21 GLU H H 9.232 0.013 1 215 29 21 GLU HA H 5.012 0.008 1 216 29 21 GLU HB2 H 1.027 0.005 2 217 29 21 GLU HB3 H 1.871 0.008 2 218 29 21 GLU HG2 H 1.874 0.011 2 219 29 21 GLU HG3 H 1.980 0.006 2 220 29 21 GLU C C 174.592 0.011 1 221 29 21 GLU CA C 55.132 0.015 1 222 29 21 GLU CB C 35.655 0.002 1 223 29 21 GLU CG C 37.025 0.036 1 224 29 21 GLU N N 121.609 0.135 1 225 30 22 SER H H 9.490 0.013 1 226 30 22 SER HA H 5.600 0.012 1 227 30 22 SER HB2 H 3.639 0.012 2 228 30 22 SER HB3 H 3.750 0.015 2 229 30 22 SER C C 172.551 0.029 1 230 30 22 SER CA C 56.880 0.037 1 231 30 22 SER CB C 67.187 0.058 1 232 30 22 SER N N 114.765 0.144 1 233 31 23 ARG H H 8.457 0.019 1 234 31 23 ARG HA H 4.504 0.007 1 235 31 23 ARG HB2 H 0.715 0.011 2 236 31 23 ARG HB3 H 0.816 0.013 2 237 31 23 ARG HD2 H 0.307 0.014 2 238 31 23 ARG HD3 H 2.064 0.007 2 239 31 23 ARG HE H 6.011 0.005 1 240 31 23 ARG HG2 H 0.077 0.005 2 241 31 23 ARG HG3 H 0.335 0.010 2 242 31 23 ARG C C 175.543 0.013 1 243 31 23 ARG CA C 54.853 0.023 1 244 31 23 ARG CB C 33.087 0.008 1 245 31 23 ARG CD C 45.181 7.383 1 246 31 23 ARG CG C 24.468 0.004 1 247 31 23 ARG N N 117.285 0.174 1 248 31 23 ARG NE N 85.623 0.1 1 249 32 24 TYR H H 7.677 0.013 1 250 32 24 TYR HA H 4.859 0.009 1 251 32 24 TYR HB2 H 2.796 0.011 2 252 32 24 TYR HB3 H 2.932 0.008 2 253 32 24 TYR HD1 H 7.101 0.005 3 254 32 24 TYR HD2 H 7.101 0.005 3 255 32 24 TYR HE1 H 6.784 0.005 3 256 32 24 TYR HE2 H 6.784 0.005 3 257 32 24 TYR C C 173.845 0.4 1 258 32 24 TYR CA C 55.218 0.014 1 259 32 24 TYR CB C 37.544 0.007 1 260 32 24 TYR CD1 C 133.662 0.022 3 261 32 24 TYR CD2 C 133.662 0.022 3 262 32 24 TYR CE1 C 118.127 0.028 3 263 32 24 TYR CE2 C 118.127 0.028 3 264 32 24 TYR N N 121.006 0.152 1 265 33 25 PRO HA H 4.029 0.005 1 266 33 25 PRO HB2 H 1.811 0.012 2 267 33 25 PRO HB3 H 2.236 0.007 2 268 33 25 PRO HD2 H 3.380 0.003 2 269 33 25 PRO HD3 H 3.758 0.005 2 270 33 25 PRO HG2 H 1.818 0.004 2 271 33 25 PRO HG3 H 2.095 0.008 2 272 33 25 PRO C C 178.006 0.001 1 273 33 25 PRO CA C 65.022 0.037 1 274 33 25 PRO CB C 31.530 0.003 1 275 33 25 PRO CD C 50.344 0.001 1 276 33 25 PRO CG C 28.413 0.009 1 277 34 26 GLY H H 8.445 0.016 1 278 34 26 GLY HA2 H 3.595 0.007 2 279 34 26 GLY HA3 H 4.115 0.011 2 280 34 26 GLY C C 174.579 0.018 1 281 34 26 GLY CA C 45.644 0.049 1 282 34 26 GLY N N 113.505 0.140 1 283 35 27 GLY H H 8.400 0.017 1 284 35 27 GLY HA2 H 3.265 0.006 2 285 35 27 GLY HA3 H 4.223 0.007 2 286 35 27 GLY C C 172.622 0.022 1 287 35 27 GLY CA C 43.727 0.019 1 288 35 27 GLY N N 109.695 0.146 1 289 36 28 ASP H H 8.051 0.016 1 290 36 28 ASP HA H 4.526 0.012 1 291 36 28 ASP HB2 H 2.337 0.007 2 292 36 28 ASP HB3 H 2.576 0.007 2 293 36 28 ASP C C 175.909 0.011 1 294 36 28 ASP CA C 53.127 0.021 1 295 36 28 ASP CB C 42.340 0.012 1 296 36 28 ASP N N 118.362 0.046 1 297 37 29 TRP H H 7.895 0.013 1 298 37 29 TRP HA H 4.217 0.006 1 299 37 29 TRP HB2 H 2.617 0.009 2 300 37 29 TRP HB3 H 3.064 0.008 2 301 37 29 TRP HD1 H 7.152 0.007 1 302 37 29 TRP HE1 H 10.272 0.002 1 303 37 29 TRP HE3 H 6.852 0.011 1 304 37 29 TRP HH2 H 6.798 0.008 1 305 37 29 TRP HZ2 H 7.272 0.003 1 306 37 29 TRP HZ3 H 6.492 0.005 1 307 37 29 TRP C C 176.801 0.010 1 308 37 29 TRP CA C 57.919 0.037 1 309 37 29 TRP CB C 30.183 0.009 1 310 37 29 TRP CD1 C 128.302 0.4 1 311 37 29 TRP CE3 C 119.382 0.061 1 312 37 29 TRP CH2 C 122.410 0.4 1 313 37 29 TRP CZ2 C 114.005 0.014 1 314 37 29 TRP CZ3 C 122.206 0.012 1 315 37 29 TRP N N 121.719 0.048 1 316 37 29 TRP NE1 N 130.803 0.009 1 317 38 30 LYS H H 8.933 0.015 1 318 38 30 LYS HA H 4.912 0.004 1 319 38 30 LYS HB2 H 1.718 0.005 2 320 38 30 LYS HB3 H 1.813 0.004 2 321 38 30 LYS HD2 H 1.626 0.005 2 322 38 30 LYS HD3 H 1.699 0.012 2 323 38 30 LYS HE2 H 2.951 0.007 1 324 38 30 LYS HE3 H 2.949 0.010 1 325 38 30 LYS HG2 H 1.426 0.007 2 326 38 30 LYS HG3 H 1.427 0.007 2 327 38 30 LYS C C 172.875 0.4 1 328 38 30 LYS CA C 53.460 0.006 1 329 38 30 LYS CB C 34.090 0.003 1 330 38 30 LYS CD C 28.812 0.4 1 331 38 30 LYS CE C 41.901 0.4 1 332 38 30 LYS CG C 23.855 0.014 1 333 38 30 LYS N N 124.029 0.144 1 334 39 31 PRO HA H 4.456 0.008 1 335 39 31 PRO HB2 H 1.874 0.009 2 336 39 31 PRO HB3 H 2.434 0.005 2 337 39 31 PRO HD2 H 3.580 0.006 2 338 39 31 PRO HD3 H 3.872 0.006 2 339 39 31 PRO HG2 H 2.088 0.008 2 340 39 31 PRO HG3 H 2.160 0.009 2 341 39 31 PRO C C 176.737 0.4 1 342 39 31 PRO CA C 64.399 0.037 1 343 39 31 PRO CB C 32.175 0.4 1 344 39 31 PRO CD C 50.461 0.004 1 345 39 31 PRO CG C 28.195 0.001 1 346 40 32 ALA H H 7.955 0.015 1 347 40 32 ALA HA H 4.252 0.010 1 348 40 32 ALA HB H 1.149 0.010 1 349 40 32 ALA C C 176.779 0.004 1 350 40 32 ALA CA C 51.430 0.054 1 351 40 32 ALA CB C 20.360 0.063 1 352 40 32 ALA N N 126.945 0.160 1 353 41 33 GLU H H 8.584 0.015 1 354 41 33 GLU HA H 3.892 0.008 1 355 41 33 GLU HB2 H 1.943 0.016 2 356 41 33 GLU HB3 H 2.021 0.004 2 357 41 33 GLU HG2 H 2.264 0.010 2 358 41 33 GLU HG3 H 2.272 0.005 2 359 41 33 GLU C C 177.873 0.004 1 360 41 33 GLU CA C 60.301 0.028 1 361 41 33 GLU CB C 29.396 0.036 1 362 41 33 GLU CG C 36.433 0.4 1 363 41 33 GLU N N 122.131 0.156 1 364 42 34 ASP H H 7.995 0.020 1 365 42 34 ASP HA H 5.064 0.006 1 366 42 34 ASP HB2 H 2.251 0.011 2 367 42 34 ASP HB3 H 2.548 0.009 2 368 42 34 ASP C C 175.205 0.013 1 369 42 34 ASP CA C 52.823 0.065 1 370 42 34 ASP CB C 39.673 0.004 1 371 42 34 ASP N N 116.660 0.142 1 372 43 35 THR H H 8.110 0.012 1 373 43 35 THR HA H 3.681 0.007 1 374 43 35 THR HB H 3.817 0.027 1 375 43 35 THR HG2 H 0.906 0.009 1 376 43 35 THR C C 174.457 0.012 1 377 43 35 THR CA C 67.130 0.066 1 378 43 35 THR CB C 69.539 0.003 1 379 43 35 THR CG2 C 23.196 0.006 1 380 43 35 THR N N 118.874 0.171 1 381 44 36 TYR H H 8.395 0.015 1 382 44 36 TYR HA H 5.913 0.008 1 383 44 36 TYR HB2 H 2.582 0.007 2 384 44 36 TYR HB3 H 2.632 0.008 2 385 44 36 TYR HD1 H 7.031 0.012 3 386 44 36 TYR HD2 H 7.031 0.012 3 387 44 36 TYR HE1 H 6.663 0.009 3 388 44 36 TYR HE2 H 6.663 0.009 3 389 44 36 TYR C C 176.044 0.036 1 390 44 36 TYR CA C 56.999 0.018 1 391 44 36 TYR CB C 39.213 0.036 1 392 44 36 TYR CD1 C 133.536 0.234 3 393 44 36 TYR CD2 C 133.536 0.234 3 394 44 36 TYR CE1 C 117.784 0.036 3 395 44 36 TYR CE2 C 117.784 0.036 3 396 44 36 TYR N N 119.236 0.132 1 397 45 37 THR H H 9.114 0.013 1 398 45 37 THR HA H 5.201 0.012 1 399 45 37 THR HB H 4.136 0.012 1 400 45 37 THR HG2 H 0.835 0.009 1 401 45 37 THR C C 173.691 0.4 1 402 45 37 THR CA C 59.520 0.047 1 403 45 37 THR CB C 74.765 0.054 1 404 45 37 THR CG2 C 19.857 0.002 1 405 45 37 THR N N 112.524 0.154 1 406 46 38 ASP H H 8.573 0.015 1 407 46 38 ASP HA H 5.155 0.019 1 408 46 38 ASP HB2 H 2.822 0.008 2 409 46 38 ASP HB3 H 3.393 0.008 2 410 46 38 ASP C C 179.617 0.019 1 411 46 38 ASP CA C 52.390 0.021 1 412 46 38 ASP CB C 42.045 0.016 1 413 46 38 ASP N N 117.602 0.147 1 414 47 39 ALA H H 9.016 0.013 1 415 47 39 ALA HA H 3.049 0.008 1 416 47 39 ALA HB H 1.347 0.011 1 417 47 39 ALA C C 178.596 0.008 1 418 47 39 ALA CA C 54.758 0.020 1 419 47 39 ALA CB C 18.659 0.039 1 420 47 39 ALA N N 121.583 0.139 1 421 48 40 ASN H H 7.900 0.015 1 422 48 40 ASN HA H 4.674 0.005 1 423 48 40 ASN HB2 H 2.897 0.016 1 424 48 40 ASN HB3 H 2.897 0.016 1 425 48 40 ASN HD21 H 6.893 0.004 1 426 48 40 ASN HD22 H 8.031 0.001 1 427 48 40 ASN C C 175.688 0.011 1 428 48 40 ASN CA C 53.149 0.010 1 429 48 40 ASN CB C 39.212 0.066 1 430 48 40 ASN N N 114.187 0.148 1 431 48 40 ASN ND2 N 115.356 0.1 1 432 49 41 GLY H H 7.881 0.017 1 433 49 41 GLY HA2 H 3.498 0.009 2 434 49 41 GLY HA3 H 4.246 0.020 2 435 49 41 GLY C C 173.516 0.022 1 436 49 41 GLY CA C 45.255 0.033 1 437 49 41 GLY N N 107.122 0.154 1 438 50 42 ASP H H 8.274 0.016 1 439 50 42 ASP HA H 4.785 0.007 1 440 50 42 ASP HB2 H 2.624 0.009 2 441 50 42 ASP HB3 H 2.907 0.006 2 442 50 42 ASP C C 175.536 0.005 1 443 50 42 ASP CA C 54.230 0.022 1 444 50 42 ASP CB C 41.081 0.034 1 445 50 42 ASP N N 122.905 0.132 1 446 51 43 LYS H H 8.496 0.010 1 447 51 43 LYS HA H 3.946 0.008 1 448 51 43 LYS HB2 H 1.712 0.006 2 449 51 43 LYS HB3 H 1.787 0.002 2 450 51 43 LYS HD2 H 1.690 0.008 2 451 51 43 LYS HD3 H 1.765 0.011 2 452 51 43 LYS HE2 H 3.071 0.006 1 453 51 43 LYS HE3 H 3.071 0.006 1 454 51 43 LYS HG2 H 1.397 0.006 2 455 51 43 LYS HG3 H 1.507 0.007 2 456 51 43 LYS C C 174.859 0.006 1 457 51 43 LYS CA C 59.076 0.059 1 458 51 43 LYS CB C 33.050 0.015 1 459 51 43 LYS CD C 29.531 0.027 1 460 51 43 LYS CE C 41.932 0.009 1 461 51 43 LYS CG C 24.912 0.003 1 462 51 43 LYS N N 122.090 0.035 1 463 52 44 ALA H H 8.211 0.017 1 464 52 44 ALA HA H 4.694 0.007 1 465 52 44 ALA HB H 1.256 0.009 1 466 52 44 ALA C C 175.001 0.4 1 467 52 44 ALA CA C 49.788 0.037 1 468 52 44 ALA CB C 22.995 0.031 1 469 52 44 ALA N N 129.892 0.133 1 470 53 45 ALA H H 7.883 0.008 1 471 53 45 ALA HA H 4.142 0.006 1 472 53 45 ALA HB H 1.246 0.007 1 473 53 45 ALA C C 175.261 0.018 1 474 53 45 ALA CA C 51.758 0.045 1 475 53 45 ALA CB C 19.146 0.056 1 476 53 45 ALA N N 121.721 0.040 1 477 54 46 SER H H 7.791 0.017 1 478 54 46 SER HA H 3.550 0.010 1 479 54 46 SER HB2 H 3.560 0.007 2 480 54 46 SER HB3 H 3.590 0.015 2 481 54 46 SER C C 173.615 0.4 1 482 54 46 SER CA C 55.714 0.021 1 483 54 46 SER CB C 63.136 0.4 1 484 54 46 SER N N 112.990 0.141 1 485 55 47 PRO HA H 3.199 0.006 1 486 55 47 PRO HB2 H 0.128 0.010 2 487 55 47 PRO HB3 H 0.812 0.011 2 488 55 47 PRO HD2 H 1.976 0.006 2 489 55 47 PRO HD3 H 2.448 0.009 2 490 55 47 PRO HG2 H 0.465 0.009 2 491 55 47 PRO HG3 H 1.259 0.011 2 492 55 47 PRO C C 177.913 0.005 1 493 55 47 PRO CA C 65.299 0.028 1 494 55 47 PRO CB C 29.839 0.023 1 495 55 47 PRO CD C 48.621 0.4 1 496 55 47 PRO CG C 27.328 0.001 1 497 56 48 SER H H 7.455 0.014 1 498 56 48 SER HA H 4.152 0.005 1 499 56 48 SER HB2 H 3.780 0.007 2 500 56 48 SER HB3 H 3.786 0.006 2 501 56 48 SER C C 175.177 0.005 1 502 56 48 SER CA C 60.565 0.068 1 503 56 48 SER CB C 62.798 0.062 1 504 56 48 SER N N 109.343 0.146 1 505 57 49 GLU H H 7.659 0.003 1 506 57 49 GLU HA H 4.270 0.003 1 507 57 49 GLU HB2 H 2.043 0.012 2 508 57 49 GLU HB3 H 2.134 0.019 2 509 57 49 GLU C C 176.664 0.010 1 510 57 49 GLU CA C 56.309 0.014 1 511 57 49 GLU CB C 31.688 0.010 1 512 57 49 GLU N N 120.240 0.034 1 513 58 50 LEU H H 7.293 0.013 1 514 58 50 LEU HA H 4.351 0.006 1 515 58 50 LEU HB2 H 1.769 0.014 2 516 58 50 LEU HB3 H 1.843 0.006 2 517 58 50 LEU HD1 H 0.758 0.007 2 518 58 50 LEU HD2 H 1.024 0.006 2 519 58 50 LEU HG H 1.676 0.012 1 520 58 50 LEU C C 176.842 0.020 1 521 58 50 LEU CA C 56.157 0.028 1 522 58 50 LEU CB C 42.503 0.007 1 523 58 50 LEU CD1 C 25.336 0.001 2 524 58 50 LEU CD2 C 24.835 0.4 2 525 58 50 LEU CG C 27.241 0.4 1 526 58 50 LEU N N 123.081 0.140 1 527 59 51 THR H H 8.183 0.018 1 528 59 51 THR HA H 4.773 0.007 1 529 59 51 THR HB H 4.245 0.007 1 530 59 51 THR HG2 H 1.245 0.010 1 531 59 51 THR C C 174.433 0.018 1 532 59 51 THR CA C 60.162 0.074 1 533 59 51 THR CB C 71.178 0.100 1 534 59 51 THR CG2 C 21.882 0.001 1 535 59 51 THR N N 116.345 0.134 1 536 60 52 CYS H H 8.492 0.011 1 537 60 52 CYS HA H 3.891 0.004 1 538 60 52 CYS HB2 H 1.975 0.009 2 539 60 52 CYS HB3 H 2.235 0.011 2 540 60 52 CYS C C 173.102 0.4 1 541 60 52 CYS CA C 58.584 0.002 1 542 60 52 CYS CB C 26.781 0.009 1 543 60 52 CYS N N 122.110 0.044 1 544 61 53 PRO HA H 4.592 0.006 1 545 61 53 PRO HB2 H 1.592 0.011 2 546 61 53 PRO HB3 H 2.223 0.007 2 547 61 53 PRO HD2 H 2.660 0.007 2 548 61 53 PRO HD3 H 3.534 0.010 2 549 61 53 PRO HG2 H 1.138 0.013 2 550 61 53 PRO HG3 H 1.467 0.006 2 551 61 53 PRO CA C 61.642 0.002 1 552 61 53 PRO CB C 30.180 0.006 1 553 61 53 PRO CD C 50.417 0.017 1 554 61 53 PRO CG C 26.664 0.006 1 555 62 54 PRO HA H 4.360 0.004 1 556 62 54 PRO HB2 H 1.634 0.000 2 557 62 54 PRO HB3 H 2.145 0.000 2 558 62 54 PRO HD2 H 3.538 0.006 2 559 62 54 PRO HD3 H 3.789 0.033 2 560 62 54 PRO HG2 H 2.003 0.005 2 561 62 54 PRO HG3 H 2.099 0.002 2 562 62 54 PRO C C 178.309 0.013 1 563 62 54 PRO CA C 64.046 0.041 1 564 62 54 PRO CB C 31.886 0.4 1 565 62 54 PRO CD C 50.354 0.007 1 566 62 54 PRO CG C 27.790 0.4 1 567 63 55 GLY H H 8.857 0.017 1 568 63 55 GLY HA2 H 3.610 0.006 2 569 63 55 GLY HA3 H 4.181 0.004 2 570 63 55 GLY C C 173.581 0.024 1 571 63 55 GLY CA C 45.351 0.017 1 572 63 55 GLY N N 112.159 0.132 1 573 64 56 TRP H H 7.914 0.017 1 574 64 56 TRP HA H 4.981 0.012 1 575 64 56 TRP HB2 H 2.656 0.009 2 576 64 56 TRP HB3 H 3.002 0.009 2 577 64 56 TRP HD1 H 7.089 0.018 1 578 64 56 TRP HE1 H 10.353 0.002 1 579 64 56 TRP HE3 H 7.005 0.010 1 580 64 56 TRP HH2 H 6.853 0.015 1 581 64 56 TRP HZ2 H 7.357 0.007 1 582 64 56 TRP HZ3 H 6.881 0.011 1 583 64 56 TRP C C 174.208 0.016 1 584 64 56 TRP CA C 56.080 0.050 1 585 64 56 TRP CB C 32.030 0.031 1 586 64 56 TRP CD1 C 128.474 0.020 1 587 64 56 TRP CE3 C 118.271 0.011 1 588 64 56 TRP CH2 C 124.384 0.009 1 589 64 56 TRP CZ2 C 115.629 0.012 1 590 64 56 TRP CZ3 C 122.939 0.009 1 591 64 56 TRP N N 120.090 0.136 1 592 64 56 TRP NE1 N 132.401 0.007 1 593 65 57 GLU H H 8.979 0.011 1 594 65 57 GLU HA H 4.710 0.008 1 595 65 57 GLU HB2 H 1.855 0.009 2 596 65 57 GLU HB3 H 1.950 0.011 2 597 65 57 GLU HG2 H 2.144 0.013 2 598 65 57 GLU HG3 H 2.145 0.013 2 599 65 57 GLU C C 175.985 0.002 1 600 65 57 GLU CA C 54.917 0.012 1 601 65 57 GLU CB C 33.847 0.023 1 602 65 57 GLU CG C 35.575 0.006 1 603 65 57 GLU N N 118.019 0.164 1 604 66 58 TRP H H 8.688 0.015 1 605 66 58 TRP HA H 4.839 0.013 1 606 66 58 TRP HB2 H 3.007 0.012 2 607 66 58 TRP HB3 H 3.238 0.010 2 608 66 58 TRP HD1 H 7.229 0.012 1 609 66 58 TRP HE1 H 10.056 0.003 1 610 66 58 TRP HE3 H 7.426 0.021 1 611 66 58 TRP HH2 H 6.840 0.010 1 612 66 58 TRP HZ2 H 7.197 0.015 1 613 66 58 TRP HZ3 H 6.832 0.008 1 614 66 58 TRP C C 177.044 0.012 1 615 66 58 TRP CA C 57.910 0.058 1 616 66 58 TRP CB C 30.305 0.027 1 617 66 58 TRP CD1 C 128.351 0.018 1 618 66 58 TRP CE3 C 120.565 0.060 1 619 66 58 TRP CH2 C 123.606 0.004 1 620 66 58 TRP CZ2 C 113.851 0.007 1 621 66 58 TRP CZ3 C 122.109 0.037 1 622 66 58 TRP N N 123.647 0.158 1 623 66 58 TRP NE1 N 128.932 0.1 1 624 67 59 GLU H H 9.495 0.011 1 625 67 59 GLU HA H 4.480 0.007 1 626 67 59 GLU HB2 H 1.768 0.024 2 627 67 59 GLU HB3 H 1.797 0.008 2 628 67 59 GLU HG2 H 2.197 0.020 2 629 67 59 GLU HG3 H 2.205 0.009 2 630 67 59 GLU C C 176.172 0.023 1 631 67 59 GLU CA C 56.849 0.013 1 632 67 59 GLU CB C 31.429 0.110 1 633 67 59 GLU CG C 35.531 0.003 1 634 67 59 GLU N N 124.118 0.141 1 635 68 60 ASP H H 7.068 0.017 1 636 68 60 ASP HA H 4.783 0.009 1 637 68 60 ASP HB2 H 2.396 0.010 2 638 68 60 ASP HB3 H 2.913 0.008 2 639 68 60 ASP C C 177.099 0.010 1 640 68 60 ASP CA C 53.600 0.017 1 641 68 60 ASP CB C 43.396 0.025 1 642 68 60 ASP N N 117.194 0.144 1 643 69 61 ASP H H 8.866 0.012 1 644 69 61 ASP HA H 4.264 0.005 1 645 69 61 ASP HB2 H 2.638 0.009 2 646 69 61 ASP HB3 H 2.646 0.004 2 647 69 61 ASP C C 174.305 0.006 1 648 69 61 ASP CA C 55.488 0.044 1 649 69 61 ASP CB C 40.831 0.003 1 650 69 61 ASP N N 123.738 0.158 1 651 70 62 ALA H H 7.296 0.015 1 652 70 62 ALA HA H 4.168 0.010 1 653 70 62 ALA HB H 1.245 0.008 1 654 70 62 ALA C C 176.287 0.020 1 655 70 62 ALA CA C 50.591 0.051 1 656 70 62 ALA CB C 22.135 0.073 1 657 70 62 ALA N N 118.895 0.140 1 658 71 63 TRP H H 8.167 0.019 1 659 71 63 TRP HA H 4.156 0.008 1 660 71 63 TRP HB2 H 2.784 0.009 2 661 71 63 TRP HB3 H 2.795 0.008 2 662 71 63 TRP HD1 H 6.964 0.009 1 663 71 63 TRP HE1 H 9.579 0.001 1 664 71 63 TRP HE3 H 6.978 0.011 1 665 71 63 TRP HH2 H 6.831 0.006 1 666 71 63 TRP HZ2 H 7.184 0.018 1 667 71 63 TRP HZ3 H 6.676 0.012 1 668 71 63 TRP C C 176.347 0.002 1 669 71 63 TRP CA C 58.118 0.036 1 670 71 63 TRP CB C 29.229 0.002 1 671 71 63 TRP CD1 C 126.037 0.028 1 672 71 63 TRP CE3 C 120.181 0.020 1 673 71 63 TRP CH2 C 124.573 0.012 1 674 71 63 TRP CZ2 C 114.783 0.014 1 675 71 63 TRP CZ3 C 122.644 0.004 1 676 71 63 TRP N N 120.499 0.149 1 677 71 63 TRP NE1 N 128.016 0.009 1 678 72 64 SER H H 8.770 0.012 1 679 72 64 SER HA H 4.640 0.007 1 680 72 64 SER HB2 H 3.590 0.008 1 681 72 64 SER HB3 H 3.591 0.008 1 682 72 64 SER C C 172.971 0.020 1 683 72 64 SER CA C 56.919 0.021 1 684 72 64 SER CB C 65.717 0.064 1 685 72 64 SER N N 117.419 0.119 1 686 73 65 TYR H H 7.718 0.015 1 687 73 65 TYR HA H 5.192 0.011 1 688 73 65 TYR HB2 H 2.488 0.007 2 689 73 65 TYR HB3 H 2.622 0.009 2 690 73 65 TYR HD1 H 6.668 0.011 3 691 73 65 TYR HD2 H 6.668 0.011 3 692 73 65 TYR HE1 H 6.575 0.009 3 693 73 65 TYR HE2 H 6.575 0.009 3 694 73 65 TYR C C 175.749 0.007 1 695 73 65 TYR CA C 55.691 0.038 1 696 73 65 TYR CB C 39.874 4.882 1 697 73 65 TYR CD1 C 132.844 0.012 3 698 73 65 TYR CD2 C 132.844 0.012 3 699 73 65 TYR CE1 C 117.883 0.018 3 700 73 65 TYR CE2 C 117.883 0.018 3 701 73 65 TYR N N 117.240 0.139 1 702 74 66 ASP H H 8.790 0.015 1 703 74 66 ASP HA H 4.655 0.006 1 704 74 66 ASP HB2 H 2.340 0.009 2 705 74 66 ASP HB3 H 2.629 0.007 2 706 74 66 ASP C C 176.359 0.4 1 707 74 66 ASP CA C 53.162 0.013 1 708 74 66 ASP CB C 41.976 0.022 1 709 74 66 ASP N N 122.572 0.140 1 710 75 67 ILE H H 8.196 0.011 1 711 75 67 ILE HA H 4.335 0.006 1 712 75 67 ILE HB H 2.163 0.010 1 713 75 67 ILE HD1 H 0.831 0.014 1 714 75 67 ILE HG12 H 1.165 0.006 2 715 75 67 ILE HG13 H 1.278 0.006 2 716 75 67 ILE HG2 H 0.850 0.007 1 717 75 67 ILE C C 176.526 0.4 1 718 75 67 ILE CA C 60.418 0.013 1 719 75 67 ILE CB C 37.748 0.002 1 720 75 67 ILE CD1 C 13.906 0.004 1 721 75 67 ILE CG1 C 26.910 0.4 1 722 75 67 ILE CG2 C 18.674 0.014 1 723 75 67 ILE N N 120.563 0.143 1 724 76 68 ASN H H 8.383 0.008 1 725 76 68 ASN HA H 4.998 0.010 1 726 76 68 ASN HB2 H 2.739 0.008 2 727 76 68 ASN HB3 H 2.921 0.010 2 728 76 68 ASN HD21 H 6.811 0.002 1 729 76 68 ASN HD22 H 7.581 0.001 1 730 76 68 ASN C C 175.129 0.009 1 731 76 68 ASN CA C 52.612 0.014 1 732 76 68 ASN CB C 37.551 0.013 1 733 76 68 ASN N N 125.841 0.042 1 734 76 68 ASN ND2 N 113.629 0.018 1 735 77 69 ARG H H 7.934 0.014 1 736 77 69 ARG HA H 4.487 0.005 1 737 77 69 ARG HB2 H 1.576 0.004 2 738 77 69 ARG HB3 H 1.959 0.003 2 739 77 69 ARG HD2 H 3.104 0.006 2 740 77 69 ARG HD3 H 3.113 0.005 2 741 77 69 ARG HE H 7.234 0.000 1 742 77 69 ARG HG2 H 1.275 0.009 2 743 77 69 ARG HG3 H 1.280 0.008 2 744 77 69 ARG C C 174.542 0.015 1 745 77 69 ARG CA C 55.404 0.039 1 746 77 69 ARG CB C 32.483 0.018 1 747 77 69 ARG CD C 43.667 0.4 1 748 77 69 ARG CG C 27.717 0.004 1 749 77 69 ARG N N 117.091 0.154 1 750 77 69 ARG NE N 83.984 0.1 1 751 78 70 ALA H H 8.371 0.007 1 752 78 70 ALA HA H 4.691 0.009 1 753 78 70 ALA HB H 1.366 0.007 1 754 78 70 ALA C C 174.785 0.016 1 755 78 70 ALA CA C 51.889 0.066 1 756 78 70 ALA CB C 16.696 0.072 1 757 78 70 ALA N N 125.443 0.075 1 758 79 71 VAL H H 7.447 0.015 1 759 79 71 VAL HA H 4.893 0.009 1 760 79 71 VAL HB H 1.884 0.010 1 761 79 71 VAL HG1 H 0.655 0.007 2 762 79 71 VAL HG2 H 0.880 0.013 2 763 79 71 VAL C C 175.870 0.010 1 764 79 71 VAL CA C 58.411 0.060 1 765 79 71 VAL CB C 37.433 0.028 1 766 79 71 VAL CG1 C 18.402 0.020 2 767 79 71 VAL CG2 C 23.499 0.010 2 768 79 71 VAL N N 114.593 0.148 1 769 80 72 ASP H H 9.357 0.013 1 770 80 72 ASP HA H 4.790 0.007 1 771 80 72 ASP HB2 H 3.420 0.008 2 772 80 72 ASP HB3 H 3.579 0.008 2 773 80 72 ASP C C 178.239 0.006 1 774 80 72 ASP CA C 52.871 0.012 1 775 80 72 ASP CB C 41.491 0.018 1 776 80 72 ASP N N 121.938 0.147 1 777 81 73 GLU H H 8.671 0.016 1 778 81 73 GLU HA H 4.184 0.007 1 779 81 73 GLU HB2 H 2.159 0.009 2 780 81 73 GLU HB3 H 2.160 0.007 2 781 81 73 GLU HG2 H 2.387 0.007 2 782 81 73 GLU HG3 H 2.390 0.009 2 783 81 73 GLU C C 177.393 0.009 1 784 81 73 GLU CA C 59.188 0.021 1 785 81 73 GLU CB C 29.386 0.030 1 786 81 73 GLU CG C 36.289 0.4 1 787 81 73 GLU N N 114.747 0.141 1 788 82 74 LYS H H 8.047 0.014 1 789 82 74 LYS HA H 4.311 0.009 1 790 82 74 LYS HB2 H 1.767 0.006 2 791 82 74 LYS HB3 H 1.850 0.004 2 792 82 74 LYS HD2 H 1.660 0.010 1 793 82 74 LYS HD3 H 1.659 0.009 1 794 82 74 LYS HE2 H 3.013 0.007 1 795 82 74 LYS HE3 H 3.013 0.007 1 796 82 74 LYS HG2 H 1.356 0.003 2 797 82 74 LYS HG3 H 1.481 0.007 2 798 82 74 LYS C C 174.417 0.013 1 799 82 74 LYS CA C 54.767 0.028 1 800 82 74 LYS CB C 32.942 0.024 1 801 82 74 LYS CD C 28.958 0.4 1 802 82 74 LYS CE C 42.434 0.008 1 803 82 74 LYS CG C 25.626 0.007 1 804 82 74 LYS N N 118.190 0.184 1 805 83 75 GLY H H 8.077 0.015 1 806 83 75 GLY HA2 H 3.315 0.019 2 807 83 75 GLY HA3 H 3.374 0.009 2 808 83 75 GLY C C 172.661 0.025 1 809 83 75 GLY CA C 45.026 0.014 1 810 83 75 GLY N N 105.677 0.132 1 811 84 76 TRP H H 7.912 0.015 1 812 84 76 TRP HA H 4.567 0.008 1 813 84 76 TRP HB2 H 1.981 0.010 2 814 84 76 TRP HB3 H 2.951 0.009 2 815 84 76 TRP HD1 H 7.227 0.010 1 816 84 76 TRP HE1 H 9.652 0.003 1 817 84 76 TRP HE3 H 6.583 0.015 1 818 84 76 TRP HH2 H 6.470 0.010 1 819 84 76 TRP HZ2 H 6.916 0.005 1 820 84 76 TRP HZ3 H 6.522 0.019 1 821 84 76 TRP C C 175.205 0.012 1 822 84 76 TRP CA C 56.648 0.026 1 823 84 76 TRP CB C 31.597 0.046 1 824 84 76 TRP CD1 C 129.602 0.024 1 825 84 76 TRP CE3 C 118.831 0.003 1 826 84 76 TRP CH2 C 123.143 0.005 1 827 84 76 TRP CZ2 C 114.199 0.003 1 828 84 76 TRP CZ3 C 120.609 0.006 1 829 84 76 TRP N N 121.209 0.176 1 830 84 76 TRP NE1 N 127.890 0.030 1 831 85 77 GLU H H 8.728 0.014 1 832 85 77 GLU HA H 5.373 0.010 1 833 85 77 GLU HB2 H 2.069 0.013 2 834 85 77 GLU HB3 H 2.219 0.009 2 835 85 77 GLU HG2 H 1.788 0.011 2 836 85 77 GLU HG3 H 2.070 0.015 2 837 85 77 GLU C C 175.893 0.025 1 838 85 77 GLU CA C 53.640 0.026 1 839 85 77 GLU CB C 32.274 0.006 1 840 85 77 GLU CG C 34.337 0.001 1 841 85 77 GLU N N 116.135 0.168 1 842 86 78 TYR H H 9.679 0.013 1 843 86 78 TYR HA H 5.063 0.008 1 844 86 78 TYR HB2 H 1.962 0.006 2 845 86 78 TYR HB3 H 1.964 0.008 2 846 86 78 TYR HD1 H 6.759 0.009 3 847 86 78 TYR HD2 H 6.759 0.009 3 848 86 78 TYR HE1 H 6.607 0.014 3 849 86 78 TYR HE2 H 6.607 0.014 3 850 86 78 TYR C C 176.000 0.002 1 851 86 78 TYR CA C 59.943 0.028 1 852 86 78 TYR CB C 42.477 0.001 1 853 86 78 TYR CD1 C 133.258 0.002 3 854 86 78 TYR CD2 C 133.258 0.002 3 855 86 78 TYR CE1 C 118.534 0.006 3 856 86 78 TYR CE2 C 118.534 0.006 3 857 86 78 TYR N N 118.377 0.158 1 858 87 79 GLY H H 9.223 0.016 1 859 87 79 GLY HA2 H 3.058 0.011 2 860 87 79 GLY HA3 H 4.624 0.007 2 861 87 79 GLY C C 171.731 0.018 1 862 87 79 GLY CA C 45.033 0.013 1 863 87 79 GLY N N 107.044 0.174 1 864 88 80 ILE H H 8.658 0.010 1 865 88 80 ILE HA H 5.066 0.006 1 866 88 80 ILE HB H 1.955 0.006 1 867 88 80 ILE HD1 H 0.902 0.006 1 868 88 80 ILE HG12 H 1.151 0.004 2 869 88 80 ILE HG13 H 1.630 0.006 2 870 88 80 ILE HG2 H 1.161 0.008 1 871 88 80 ILE C C 174.043 0.016 1 872 88 80 ILE CA C 59.690 0.059 1 873 88 80 ILE CB C 42.657 0.018 1 874 88 80 ILE CD1 C 14.413 0.012 1 875 88 80 ILE CG1 C 27.773 0.002 1 876 88 80 ILE CG2 C 17.972 0.011 1 877 88 80 ILE N N 116.889 0.100 1 878 89 81 THR H H 8.036 0.023 1 879 89 81 THR HA H 3.901 0.009 1 880 89 81 THR HB H 3.799 0.009 1 881 89 81 THR HG2 H 0.558 0.008 1 882 89 81 THR C C 173.630 0.023 1 883 89 81 THR CA C 61.663 0.067 1 884 89 81 THR CB C 68.993 0.4 1 885 89 81 THR CG2 C 22.771 0.011 1 886 89 81 THR N N 119.592 0.095 1 887 90 82 ILE H H 8.758 0.010 1 888 90 82 ILE HA H 4.484 0.006 1 889 90 82 ILE HB H 1.781 0.005 1 890 90 82 ILE HD1 H 0.792 0.006 1 891 90 82 ILE HG12 H 1.028 0.003 2 892 90 82 ILE HG13 H 1.426 0.007 2 893 90 82 ILE HG2 H 0.912 0.018 1 894 90 82 ILE C C 173.540 0.4 1 895 90 82 ILE CA C 57.623 0.011 1 896 90 82 ILE CB C 38.977 0.4 1 897 90 82 ILE CD1 C 12.600 0.4 1 898 90 82 ILE CG1 C 27.049 0.001 1 899 90 82 ILE CG2 C 16.763 0.4 1 900 90 82 ILE N N 129.227 0.071 1 901 91 83 PRO HA H 4.481 0.008 1 902 91 83 PRO HB2 H 1.766 0.008 2 903 91 83 PRO HB3 H 2.337 0.008 2 904 91 83 PRO HD2 H 3.679 0.004 2 905 91 83 PRO HD3 H 3.920 0.003 2 906 91 83 PRO HG2 H 1.958 0.003 2 907 91 83 PRO HG3 H 2.091 0.006 2 908 91 83 PRO CA C 62.315 0.041 1 909 91 83 PRO CB C 30.804 0.4 1 910 91 83 PRO CD C 51.480 0.4 1 911 91 83 PRO CG C 27.739 0.4 1 912 92 84 PRO HA H 4.480 0.003 1 913 92 84 PRO HB2 H 2.126 0.006 2 914 92 84 PRO HB3 H 2.362 0.007 2 915 92 84 PRO HD2 H 3.470 0.006 2 916 92 84 PRO HD3 H 3.471 0.007 2 917 92 84 PRO HG2 H 1.682 0.003 2 918 92 84 PRO HG3 H 1.935 0.002 2 919 92 84 PRO C C 176.106 0.4 1 920 92 84 PRO CA C 64.158 0.049 1 921 92 84 PRO CB C 33.631 0.4 1 922 92 84 PRO CD C 49.745 0.099 1 923 92 84 PRO CG C 24.384 0.001 1 924 93 85 ASP H H 8.420 0.015 1 925 93 85 ASP HA H 4.472 0.004 1 926 93 85 ASP HB2 H 2.804 0.010 2 927 93 85 ASP HB3 H 2.805 0.011 2 928 93 85 ASP C C 175.331 0.4 1 929 93 85 ASP CA C 55.558 0.020 1 930 93 85 ASP CB C 41.669 0.011 1 931 93 85 ASP N N 126.320 0.026 1 932 94 86 HIS H H 8.790 0.008 1 933 94 86 HIS HA H 4.693 0.009 1 934 94 86 HIS HB2 H 3.140 0.012 2 935 94 86 HIS HB3 H 3.348 0.001 2 936 94 86 HIS HD2 H 7.247 0.005 1 937 94 86 HIS HE1 H 8.440 0.001 1 938 94 86 HIS C C 174.042 0.003 1 939 94 86 HIS CA C 55.627 0.039 1 940 94 86 HIS CB C 30.159 0.4 1 941 94 86 HIS CD2 C 119.760 0.006 1 942 94 86 HIS CE1 C 136.906 0.002 1 943 94 86 HIS N N 115.778 0.024 1 944 95 87 LYS H H 7.480 0.008 1 945 95 87 LYS HA H 4.497 0.006 1 946 95 87 LYS HB2 H 1.589 0.007 2 947 95 87 LYS HB3 H 1.749 0.003 2 948 95 87 LYS HD2 H 1.655 0.009 1 949 95 87 LYS HD3 H 1.655 0.009 1 950 95 87 LYS HE2 H 2.966 0.000 1 951 95 87 LYS HE3 H 2.966 0.000 1 952 95 87 LYS HG2 H 1.178 0.004 2 953 95 87 LYS HG3 H 1.257 0.004 2 954 95 87 LYS C C 173.420 0.4 1 955 95 87 LYS CA C 53.609 0.009 1 956 95 87 LYS CB C 33.391 0.4 1 957 95 87 LYS CD C 29.619 0.053 1 958 95 87 LYS CE C 42.356 0.4 1 959 95 87 LYS CG C 24.052 0.002 1 960 95 87 LYS N N 119.043 0.179 1 961 96 88 PRO HA H 4.182 0.012 1 962 96 88 PRO HB2 H 0.305 0.007 2 963 96 88 PRO HB3 H 1.486 0.010 2 964 96 88 PRO HD2 H 2.925 0.004 2 965 96 88 PRO HD3 H 3.060 0.003 2 966 96 88 PRO HG2 H 0.796 0.006 2 967 96 88 PRO HG3 H 0.903 0.010 2 968 96 88 PRO C C 175.952 0.4 1 969 96 88 PRO CA C 62.814 0.036 1 970 96 88 PRO CB C 31.823 0.010 1 971 96 88 PRO CD C 50.948 0.004 1 972 96 88 PRO CG C 27.865 0.007 1 973 97 89 LYS H H 8.590 0.013 1 974 97 89 LYS HA H 4.239 0.006 1 975 97 89 LYS HB2 H 1.675 0.011 2 976 97 89 LYS HB3 H 1.878 0.009 2 977 97 89 LYS HG2 H 1.368 0.006 2 978 97 89 LYS HG3 H 1.446 0.010 2 979 97 89 LYS C C 175.884 0.001 1 980 97 89 LYS CA C 55.838 0.047 1 981 97 89 LYS CB C 33.875 0.019 1 982 97 89 LYS CG C 24.801 0.002 1 983 97 89 LYS N N 119.945 0.129 1 984 98 90 SER H H 7.080 0.018 1 985 98 90 SER HA H 4.458 0.009 1 986 98 90 SER HB2 H 3.775 0.008 2 987 98 90 SER HB3 H 3.808 0.008 2 988 98 90 SER C C 171.607 0.020 1 989 98 90 SER CA C 57.328 0.032 1 990 98 90 SER CB C 64.664 0.018 1 991 98 90 SER N N 111.712 0.152 1 992 99 91 TRP H H 8.218 0.018 1 993 99 91 TRP HA H 5.365 0.009 1 994 99 91 TRP HB2 H 2.727 0.010 2 995 99 91 TRP HB3 H 3.169 0.011 2 996 99 91 TRP HD1 H 6.908 0.007 1 997 99 91 TRP HE1 H 9.580 0.001 1 998 99 91 TRP HE3 H 7.157 0.013 1 999 99 91 TRP HH2 H 6.868 0.010 1 1000 99 91 TRP HZ2 H 7.141 0.007 1 1001 99 91 TRP HZ3 H 6.535 0.008 1 1002 99 91 TRP C C 176.858 0.003 1 1003 99 91 TRP CA C 55.847 0.024 1 1004 99 91 TRP CB C 33.312 0.030 1 1005 99 91 TRP CD1 C 127.771 0.020 1 1006 99 91 TRP CE3 C 120.236 0.008 1 1007 99 91 TRP CH2 C 122.902 0.006 1 1008 99 91 TRP CZ2 C 113.760 0.004 1 1009 99 91 TRP CZ3 C 119.960 0.004 1 1010 99 91 TRP N N 121.837 0.144 1 1011 99 91 TRP NE1 N 128.019 0.011 1 1012 100 92 VAL H H 9.683 0.016 1 1013 100 92 VAL HA H 5.098 0.008 1 1014 100 92 VAL HB H 2.558 0.010 1 1015 100 92 VAL HG1 H 1.145 0.003 2 1016 100 92 VAL HG2 H 1.168 0.002 2 1017 100 92 VAL C C 176.645 0.002 1 1018 100 92 VAL CA C 60.027 0.065 1 1019 100 92 VAL CB C 36.283 0.054 1 1020 100 92 VAL CG1 C 22.149 0.4 2 1021 100 92 VAL CG2 C 20.242 0.4 2 1022 100 92 VAL N N 115.379 0.162 1 1023 101 93 ALA H H 8.299 0.016 1 1024 101 93 ALA HA H 4.538 0.009 1 1025 101 93 ALA HB H 1.239 0.009 1 1026 101 93 ALA C C 176.016 0.012 1 1027 101 93 ALA CA C 54.291 0.052 1 1028 101 93 ALA CB C 20.287 0.055 1 1029 101 93 ALA N N 120.968 0.148 1 1030 102 94 ALA H H 6.935 0.016 1 1031 102 94 ALA HA H 4.691 0.006 1 1032 102 94 ALA HB H 1.284 0.008 1 1033 102 94 ALA C C 175.453 0.014 1 1034 102 94 ALA CA C 50.578 0.056 1 1035 102 94 ALA CB C 23.354 7.854 1 1036 102 94 ALA N N 116.093 0.137 1 1037 103 95 GLU H H 7.804 0.015 1 1038 103 95 GLU HA H 3.255 0.007 1 1039 103 95 GLU HB2 H 0.945 0.011 2 1040 103 95 GLU HB3 H 1.417 0.008 2 1041 103 95 GLU HG2 H 1.913 0.007 2 1042 103 95 GLU HG3 H 2.059 0.008 2 1043 103 95 GLU C C 176.234 0.009 1 1044 103 95 GLU CA C 57.091 0.013 1 1045 103 95 GLU CB C 30.566 0.012 1 1046 103 95 GLU CG C 38.145 5.660 1 1047 103 95 GLU N N 125.583 0.149 1 1048 104 96 LYS H H 10.727 0.019 1 1049 104 96 LYS HA H 4.444 0.007 1 1050 104 96 LYS HB2 H 0.075 0.006 2 1051 104 96 LYS HB3 H 0.976 0.008 2 1052 104 96 LYS HD2 H 1.555 0.005 2 1053 104 96 LYS HD3 H 1.735 0.011 2 1054 104 96 LYS HE2 H 2.913 0.001 2 1055 104 96 LYS HE3 H 2.993 0.002 2 1056 104 96 LYS HG2 H 1.212 0.012 2 1057 104 96 LYS HG3 H 1.282 0.009 2 1058 104 96 LYS C C 178.370 0.008 1 1059 104 96 LYS CA C 53.114 0.012 1 1060 104 96 LYS CB C 34.921 0.002 1 1061 104 96 LYS CD C 28.288 0.4 1 1062 104 96 LYS CE C 42.344 0.001 1 1063 104 96 LYS CG C 24.022 0.027 1 1064 104 96 LYS N N 130.238 0.157 1 1065 105 97 MET H H 8.528 0.017 1 1066 105 97 MET HA H 4.012 0.009 1 1067 105 97 MET HB2 H 1.936 0.004 2 1068 105 97 MET HB3 H 2.044 0.007 2 1069 105 97 MET HE H 2.053 0.009 1 1070 105 97 MET HG2 H 2.490 0.008 2 1071 105 97 MET HG3 H 2.553 0.009 2 1072 105 97 MET C C 175.489 0.4 1 1073 105 97 MET CA C 58.615 0.028 1 1074 105 97 MET CB C 32.146 0.4 1 1075 105 97 MET CE C 17.178 0.4 1 1076 105 97 MET CG C 31.851 0.001 1 1077 105 97 MET N N 119.311 0.128 1 1078 106 98 TYR H H 6.054 0.020 1 1079 106 98 TYR HA H 4.425 0.008 1 1080 106 98 TYR HB2 H 2.773 0.012 2 1081 106 98 TYR HB3 H 3.252 0.007 2 1082 106 98 TYR HD1 H 6.767 0.008 3 1083 106 98 TYR HD2 H 6.767 0.008 3 1084 106 98 TYR HE1 H 6.600 0.016 3 1085 106 98 TYR HE2 H 6.600 0.016 3 1086 106 98 TYR C C 176.518 0.4 1 1087 106 98 TYR CA C 55.338 0.018 1 1088 106 98 TYR CB C 37.171 0.007 1 1089 106 98 TYR CD1 C 133.666 0.002 3 1090 106 98 TYR CD2 C 133.666 0.002 3 1091 106 98 TYR CE1 C 119.121 0.4 3 1092 106 98 TYR CE2 C 119.121 0.4 3 1093 106 98 TYR N N 107.889 0.137 1 1094 107 99 HIS H H 7.294 0.013 1 1095 107 99 HIS HA H 4.499 0.010 1 1096 107 99 HIS HB2 H 3.414 0.011 2 1097 107 99 HIS HB3 H 3.711 0.006 2 1098 107 99 HIS HD2 H 6.759 0.008 1 1099 107 99 HIS HE1 H 7.647 0.010 1 1100 107 99 HIS C C 176.394 0.007 1 1101 107 99 HIS CA C 60.866 0.023 1 1102 107 99 HIS CB C 32.700 0.013 1 1103 107 99 HIS CD2 C 114.854 0.036 1 1104 107 99 HIS CE1 C 137.818 0.4 1 1105 107 99 HIS N N 121.123 0.132 1 1106 108 100 THR H H 8.394 0.020 1 1107 108 100 THR HA H 4.344 0.007 1 1108 108 100 THR HB H 4.774 0.008 1 1109 108 100 THR HG2 H 1.374 0.005 1 1110 108 100 THR C C 173.865 0.031 1 1111 108 100 THR CA C 61.632 0.029 1 1112 108 100 THR CB C 70.959 0.088 1 1113 108 100 THR CG2 C 21.674 0.006 1 1114 108 100 THR N N 110.640 0.185 1 1115 109 101 HIS H H 8.687 0.012 1 1116 109 101 HIS HA H 5.589 0.013 1 1117 109 101 HIS HB2 H 2.675 0.016 2 1118 109 101 HIS HB3 H 3.273 0.009 2 1119 109 101 HIS HD2 H 7.169 0.010 1 1120 109 101 HIS HE1 H 7.874 0.006 1 1121 109 101 HIS C C 173.957 0.015 1 1122 109 101 HIS CA C 56.862 0.032 1 1123 109 101 HIS CB C 36.538 0.017 1 1124 109 101 HIS CD2 C 118.347 0.145 1 1125 109 101 HIS CE1 C 138.601 0.4 1 1126 109 101 HIS N N 123.251 0.130 1 1127 110 102 ARG H H 8.993 0.011 1 1128 110 102 ARG HA H 5.726 0.012 1 1129 110 102 ARG HB2 H 0.553 0.009 2 1130 110 102 ARG HB3 H 0.685 0.007 2 1131 110 102 ARG HD2 H 0.126 0.012 2 1132 110 102 ARG HD3 H 0.433 0.017 2 1133 110 102 ARG HG2 H -0.099 0.010 1 1134 110 102 ARG HG3 H -0.099 0.010 1 1135 110 102 ARG C C 174.026 0.4 1 1136 110 102 ARG CA C 54.707 0.048 1 1137 110 102 ARG CB C 33.594 0.003 1 1138 110 102 ARG CD C 43.532 0.013 1 1139 110 102 ARG CG C 24.197 0.001 1 1140 110 102 ARG N N 119.259 0.090 1 1141 111 103 ARG H H 9.086 0.014 1 1142 111 103 ARG HA H 6.121 0.015 1 1143 111 103 ARG HB2 H 1.347 0.010 2 1144 111 103 ARG HB3 H 1.521 0.009 2 1145 111 103 ARG HD2 H 1.863 0.015 1 1146 111 103 ARG HD3 H 1.863 0.015 1 1147 111 103 ARG HE H 6.660 0.004 1 1148 111 103 ARG HG2 H 0.414 0.012 2 1149 111 103 ARG HG3 H 0.805 0.012 2 1150 111 103 ARG C C 173.610 0.005 1 1151 111 103 ARG CA C 54.319 0.003 1 1152 111 103 ARG CB C 34.372 0.007 1 1153 111 103 ARG CD C 43.963 0.4 1 1154 111 103 ARG CG C 25.066 0.003 1 1155 111 103 ARG N N 119.266 0.123 1 1156 111 103 ARG NE N 85.749 0.1 1 1157 112 104 ARG H H 8.631 0.016 1 1158 112 104 ARG HA H 4.559 0.015 1 1159 112 104 ARG HB2 H 0.645 0.010 1 1160 112 104 ARG HB3 H 0.646 0.011 1 1161 112 104 ARG HD2 H 0.432 0.008 2 1162 112 104 ARG HD3 H 1.679 0.006 2 1163 112 104 ARG HE H 5.348 0.003 1 1164 112 104 ARG HG2 H 0.515 0.007 2 1165 112 104 ARG HG3 H 0.697 0.012 2 1166 112 104 ARG C C 172.938 0.009 1 1167 112 104 ARG CA C 53.826 0.036 1 1168 112 104 ARG CB C 35.440 0.038 1 1169 112 104 ARG CD C 44.020 0.024 1 1170 112 104 ARG CG C 24.135 0.005 1 1171 112 104 ARG N N 118.215 0.149 1 1172 112 104 ARG NE N 83.405 0.1 1 1173 113 105 ARG H H 8.896 0.013 1 1174 113 105 ARG HA H 3.400 0.008 1 1175 113 105 ARG HB2 H 1.157 0.010 2 1176 113 105 ARG HB3 H 1.599 0.012 2 1177 113 105 ARG HD2 H 2.845 0.009 2 1178 113 105 ARG HD3 H 3.129 0.014 2 1179 113 105 ARG HE H 7.519 0.005 1 1180 113 105 ARG HG2 H 0.504 0.009 2 1181 113 105 ARG HG3 H 1.025 0.008 2 1182 113 105 ARG C C 173.709 0.021 1 1183 113 105 ARG CA C 55.947 0.036 1 1184 113 105 ARG CB C 33.847 6.092 1 1185 113 105 ARG CD C 43.539 0.010 1 1186 113 105 ARG CG C 29.279 6.094 1 1187 113 105 ARG N N 126.505 0.155 1 1188 113 105 ARG NE N 85.014 0.1 1 1189 114 106 LEU H H 9.181 0.014 1 1190 114 106 LEU HA H 5.264 0.011 1 1191 114 106 LEU HB2 H 1.384 0.010 2 1192 114 106 LEU HB3 H 1.751 0.006 2 1193 114 106 LEU HD1 H 0.532 0.011 2 1194 114 106 LEU HD2 H 0.704 0.011 2 1195 114 106 LEU HG H 1.468 0.007 1 1196 114 106 LEU C C 176.379 0.014 1 1197 114 106 LEU CA C 53.999 0.025 1 1198 114 106 LEU CB C 43.444 0.008 1 1199 114 106 LEU CD1 C 24.878 0.001 2 1200 114 106 LEU CD2 C 26.295 0.006 2 1201 114 106 LEU CG C 28.482 0.001 1 1202 114 106 LEU N N 129.621 0.134 1 1203 115 107 VAL H H 8.997 0.014 1 1204 115 107 VAL HA H 5.734 0.008 1 1205 115 107 VAL HB H 1.843 0.010 1 1206 115 107 VAL HG1 H 0.605 0.009 2 1207 115 107 VAL HG2 H 0.708 0.016 2 1208 115 107 VAL C C 176.187 0.019 1 1209 115 107 VAL CA C 58.419 0.023 1 1210 115 107 VAL CB C 36.774 0.034 1 1211 115 107 VAL CG1 C 18.206 0.066 2 1212 115 107 VAL CG2 C 22.631 0.009 2 1213 115 107 VAL N N 111.553 0.147 1 1214 116 108 ARG H H 7.657 0.006 1 1215 116 108 ARG HA H 3.800 0.007 1 1216 116 108 ARG HB2 H -0.307 0.006 2 1217 116 108 ARG HB3 H -0.486 0.011 2 1218 116 108 ARG HD2 H -0.491 0.014 2 1219 116 108 ARG HD3 H 0.100 0.005 2 1220 116 108 ARG HE H 5.162 0.008 1 1221 116 108 ARG HG2 H 0.716 0.012 1 1222 116 108 ARG HG3 H 0.716 0.012 1 1223 116 108 ARG C C 173.911 0.017 1 1224 116 108 ARG CA C 57.493 0.021 1 1225 116 108 ARG CB C 30.453 0.012 1 1226 116 108 ARG CD C 40.845 0.015 1 1227 116 108 ARG CG C 28.159 0.016 1 1228 116 108 ARG N N 120.223 0.021 1 1229 116 108 ARG NE N 83.171 0.1 1 1230 117 109 LYS H H 9.002 0.016 1 1231 117 109 LYS HA H 5.162 0.018 1 1232 117 109 LYS HB2 H 1.667 0.009 2 1233 117 109 LYS HB3 H 1.671 0.009 2 1234 117 109 LYS HD2 H 1.574 0.013 2 1235 117 109 LYS HD3 H 1.581 0.011 2 1236 117 109 LYS HE2 H 2.835 0.004 1 1237 117 109 LYS HE3 H 2.835 0.004 1 1238 117 109 LYS HG2 H 1.431 0.014 2 1239 117 109 LYS HG3 H 1.439 0.007 2 1240 117 109 LYS C C 176.888 0.025 1 1241 117 109 LYS CA C 56.718 0.052 1 1242 117 109 LYS CB C 34.339 0.021 1 1243 117 109 LYS CD C 29.243 0.001 1 1244 117 109 LYS CE C 41.335 0.4 1 1245 117 109 LYS CG C 25.242 0.003 1 1246 117 109 LYS N N 128.187 0.240 1 1247 118 110 ARG H H 9.590 0.019 1 1248 118 110 ARG HA H 5.483 0.009 1 1249 118 110 ARG HB2 H 1.556 0.014 2 1250 118 110 ARG HB3 H 1.922 0.012 2 1251 118 110 ARG HD2 H 1.932 0.011 2 1252 118 110 ARG HD3 H 2.193 0.012 2 1253 118 110 ARG HE H 9.335 0.005 1 1254 118 110 ARG HG2 H 1.603 0.003 1 1255 118 110 ARG HG3 H 1.603 0.003 1 1256 118 110 ARG C C 173.765 0.008 1 1257 118 110 ARG CA C 53.808 0.010 1 1258 118 110 ARG CB C 34.953 0.027 1 1259 118 110 ARG CD C 43.149 0.002 1 1260 118 110 ARG CG C 27.580 0.4 1 1261 118 110 ARG N N 121.565 0.125 1 1262 118 110 ARG NE N 88.487 0.1 1 1263 119 111 LYS H H 9.435 0.008 1 1264 119 111 LYS HA H 5.565 0.021 1 1265 119 111 LYS HB2 H 1.820 0.007 2 1266 119 111 LYS HB3 H 1.823 0.009 2 1267 119 111 LYS HD2 H 1.546 0.006 2 1268 119 111 LYS HD3 H 1.548 0.007 2 1269 119 111 LYS HE2 H 2.815 0.006 2 1270 119 111 LYS HE3 H 2.815 0.006 2 1271 119 111 LYS HG2 H 1.283 0.013 2 1272 119 111 LYS HG3 H 1.316 0.013 2 1273 119 111 LYS C C 174.683 0.005 1 1274 119 111 LYS CA C 54.409 0.076 1 1275 119 111 LYS CB C 36.685 0.022 1 1276 119 111 LYS CD C 29.242 0.001 1 1277 119 111 LYS CE C 41.778 0.064 1 1278 119 111 LYS CG C 24.051 0.003 1 1279 119 111 LYS N N 117.916 0.100 1 1280 120 112 LYS H H 7.866 0.011 1 1281 120 112 LYS HA H 3.472 0.012 1 1282 120 112 LYS HB2 H 0.005 0.004 2 1283 120 112 LYS HB3 H 0.863 0.005 2 1284 120 112 LYS HD2 H 0.965 0.007 2 1285 120 112 LYS HD3 H 0.966 0.008 2 1286 120 112 LYS HE2 H 2.639 0.006 2 1287 120 112 LYS HE3 H 2.641 0.008 2 1288 120 112 LYS HG2 H 0.272 0.015 2 1289 120 112 LYS HG3 H 0.384 0.014 2 1290 120 112 LYS C C 175.549 0.011 1 1291 120 112 LYS CA C 55.905 0.054 1 1292 120 112 LYS CB C 34.262 5.153 1 1293 120 112 LYS CD C 29.004 0.4 1 1294 120 112 LYS CE C 42.043 0.025 1 1295 120 112 LYS CG C 24.526 0.001 1 1296 120 112 LYS N N 124.886 0.096 1 1297 121 113 ASP H H 8.262 0.016 1 1298 121 113 ASP HA H 4.484 0.011 1 1299 121 113 ASP HB2 H 2.330 0.012 2 1300 121 113 ASP HB3 H 2.523 0.009 2 1301 121 113 ASP C C 176.483 0.012 1 1302 121 113 ASP CA C 53.734 0.036 1 1303 121 113 ASP CB C 40.980 0.018 1 1304 121 113 ASP N N 124.784 0.116 1 1305 122 114 LEU H H 8.382 0.014 1 1306 122 114 LEU HA H 4.244 0.008 1 1307 122 114 LEU HB2 H 1.547 0.005 2 1308 122 114 LEU HB3 H 1.562 0.010 2 1309 122 114 LEU HD1 H 0.715 0.008 2 1310 122 114 LEU HD2 H 0.822 0.007 2 1311 122 114 LEU HG H 1.519 0.009 1 1312 122 114 LEU C C 177.980 0.4 1 1313 122 114 LEU CA C 55.407 0.022 1 1314 122 114 LEU CB C 41.731 0.017 1 1315 122 114 LEU CD1 C 22.955 0.001 2 1316 122 114 LEU CD2 C 25.336 0.4 2 1317 122 114 LEU CG C 27.001 0.001 1 1318 122 114 LEU N N 125.138 0.046 1 1319 123 115 THR H H 8.260 0.019 1 1320 123 115 THR HA H 4.161 0.005 1 1321 123 115 THR HB H 4.328 0.000 1 1322 123 115 THR HG2 H 1.161 0.011 1 1323 123 115 THR C C 175.116 0.002 1 1324 123 115 THR CA C 63.243 0.052 1 1325 123 115 THR CB C 69.833 0.4 1 1326 123 115 THR CG2 C 21.687 0.014 1 1327 123 115 THR N N 114.083 0.100 1 1328 124 116 GLN H H 8.047 0.008 1 1329 124 116 GLN HA H 4.349 0.004 1 1330 124 116 GLN HB2 H 1.902 0.007 2 1331 124 116 GLN HB3 H 2.102 0.004 2 1332 124 116 GLN HE21 H 6.783 0.002 1 1333 124 116 GLN HE22 H 7.535 0.001 1 1334 124 116 GLN HG2 H 2.281 0.012 2 1335 124 116 GLN HG3 H 2.283 0.012 2 1336 124 116 GLN C C 176.138 0.008 1 1337 124 116 GLN CA C 55.896 0.028 1 1338 124 116 GLN CB C 29.438 0.017 1 1339 124 116 GLN CG C 33.813 0.003 1 1340 124 116 GLN N N 121.874 0.115 1 1341 124 116 GLN NE2 N 112.830 0.1 1 1342 125 117 THR H H 8.053 0.018 1 1343 125 117 THR HA H 4.257 0.012 1 1344 125 117 THR HB H 4.171 0.008 1 1345 125 117 THR HG2 H 1.162 0.008 1 1346 125 117 THR C C 174.530 0.010 1 1347 125 117 THR CA C 62.143 0.031 1 1348 125 117 THR CB C 70.071 0.002 1 1349 125 117 THR CG2 C 21.527 0.004 1 1350 125 117 THR N N 115.407 0.107 1 1351 126 118 ALA H H 8.303 0.018 1 1352 126 118 ALA HA H 4.313 0.005 1 1353 126 118 ALA HB H 1.372 0.005 1 1354 126 118 ALA C C 177.899 0.010 1 1355 126 118 ALA CA C 52.850 0.019 1 1356 126 118 ALA CB C 19.242 0.090 1 1357 126 118 ALA N N 126.637 0.138 1 1358 127 119 SER H H 8.247 0.015 1 1359 127 119 SER HA H 4.428 0.002 1 1360 127 119 SER HB2 H 3.836 0.002 2 1361 127 119 SER HB3 H 3.886 0.001 2 1362 127 119 SER C C 174.869 0.4 1 1363 127 119 SER CA C 58.517 0.014 1 1364 127 119 SER CB C 63.819 0.032 1 1365 127 119 SER N N 115.096 0.144 1 1366 128 120 SER H H 8.308 0.016 1 1367 128 120 SER HA H 4.492 0.002 1 1368 128 120 SER HB2 H 3.853 0.005 2 1369 128 120 SER HB3 H 3.919 0.003 2 1370 128 120 SER C C 174.849 0.4 1 1371 128 120 SER CA C 58.684 0.036 1 1372 128 120 SER CB C 63.993 0.001 1 1373 128 120 SER N N 117.999 0.144 1 1374 129 121 THR H H 8.067 0.020 1 1375 129 121 THR HA H 4.312 0.004 1 1376 129 121 THR HB H 4.181 0.010 1 1377 129 121 THR HG2 H 1.168 0.003 1 1378 129 121 THR C C 174.167 0.015 1 1379 129 121 THR CA C 61.940 0.062 1 1380 129 121 THR CB C 69.920 0.4 1 1381 129 121 THR CG2 C 21.715 0.4 1 1382 129 121 THR N N 115.608 0.169 1 1383 130 122 ALA H H 8.154 0.017 1 1384 130 122 ALA HA H 4.317 0.014 1 1385 130 122 ALA HB H 1.368 0.013 1 1386 130 122 ALA C C 176.628 0.009 1 1387 130 122 ALA CA C 52.719 0.050 1 1388 130 122 ALA CB C 19.345 0.069 1 1389 130 122 ALA N N 127.402 0.154 1 1390 131 123 ARG H H 7.880 0.014 1 1391 131 123 ARG HA H 4.148 0.007 1 1392 131 123 ARG HB2 H 1.688 0.005 2 1393 131 123 ARG HB3 H 1.828 0.011 2 1394 131 123 ARG HD2 H 3.172 0.001 1 1395 131 123 ARG HD3 H 3.172 0.001 1 1396 131 123 ARG HE H 7.118 0.000 1 1397 131 123 ARG HG2 H 1.580 0.001 1 1398 131 123 ARG HG3 H 1.580 0.001 1 1399 131 123 ARG C C 171.904 0.4 1 1400 131 123 ARG CA C 57.412 0.025 1 1401 131 123 ARG CB C 31.687 0.003 1 1402 131 123 ARG CD C 43.493 0.003 1 1403 131 123 ARG CG C 27.351 0.048 1 1404 131 123 ARG N N 126.034 0.138 1 1405 131 123 ARG NE N 85.287 0.1 1 stop_ save_