data_27593 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments of N-acetylmuramyl-L-alanine amidase (AmiC) N-terminal domain (NTD) from Neisseria gonorrhoeae ; _BMRB_accession_number 27593 _BMRB_flat_file_name bmr27593.str _Entry_type original _Submission_date 2018-08-29 _Accession_date 2018-08-29 _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 Young Brandon F. . 2 Roth Braden M. . 3 Davies Christopher . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 514 "13C chemical shifts" 458 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-11 update BMRB 'update entry citation' 2018-11-28 original author 'original release' stop_ _Original_release_date 2018-08-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N resonance assignments of N-acetylmuramyl-L-alanine amidase (AmiC) N-terminal domain (NTD) from Neisseria gonorrhoeae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30276628 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Young Brandon F. . 2 Roth Braden M. . 3 Davies Christopher . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 63 _Page_last 66 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AmiC N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AmiC N-terminal domain' $AmiC-NTD 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_AmiC-NTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AmiC-NTD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; SKTVRAPQFTAARIWPSHTY TRLTLESTAALKYQHFALDN PGRLVVDIQNANINTVLHGL SQKVMADDPFIRSIRAGQNT PTTVRLVIDLKQPTHAQVFA LPPVGGFKDRLVVDLYPHGM DADDPMMALLNG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 SER 2 29 LYS 3 30 THR 4 31 VAL 5 32 ARG 6 33 ALA 7 34 PRO 8 35 GLN 9 36 PHE 10 37 THR 11 38 ALA 12 39 ALA 13 40 ARG 14 41 ILE 15 42 TRP 16 43 PRO 17 44 SER 18 45 HIS 19 46 THR 20 47 TYR 21 48 THR 22 49 ARG 23 50 LEU 24 51 THR 25 52 LEU 26 53 GLU 27 54 SER 28 55 THR 29 56 ALA 30 57 ALA 31 58 LEU 32 59 LYS 33 60 TYR 34 61 GLN 35 62 HIS 36 63 PHE 37 64 ALA 38 65 LEU 39 66 ASP 40 67 ASN 41 68 PRO 42 69 GLY 43 70 ARG 44 71 LEU 45 72 VAL 46 73 VAL 47 74 ASP 48 75 ILE 49 76 GLN 50 77 ASN 51 78 ALA 52 79 ASN 53 80 ILE 54 81 ASN 55 82 THR 56 83 VAL 57 84 LEU 58 85 HIS 59 86 GLY 60 87 LEU 61 88 SER 62 89 GLN 63 90 LYS 64 91 VAL 65 92 MET 66 93 ALA 67 94 ASP 68 95 ASP 69 96 PRO 70 97 PHE 71 98 ILE 72 99 ARG 73 100 SER 74 101 ILE 75 102 ARG 76 103 ALA 77 104 GLY 78 105 GLN 79 106 ASN 80 107 THR 81 108 PRO 82 109 THR 83 110 THR 84 111 VAL 85 112 ARG 86 113 LEU 87 114 VAL 88 115 ILE 89 116 ASP 90 117 LEU 91 118 LYS 92 119 GLN 93 120 PRO 94 121 THR 95 122 HIS 96 123 ALA 97 124 GLN 98 125 VAL 99 126 PHE 100 127 ALA 101 128 LEU 102 129 PRO 103 130 PRO 104 131 VAL 105 132 GLY 106 133 GLY 107 134 PHE 108 135 LYS 109 136 ASP 110 137 ARG 111 138 LEU 112 139 VAL 113 140 VAL 114 141 ASP 115 142 LEU 116 143 TYR 117 144 PRO 118 145 HIS 119 146 GLY 120 147 MET 121 148 ASP 122 149 ALA 123 150 ASP 124 151 ASP 125 152 PRO 126 153 MET 127 154 MET 128 155 ALA 129 156 LEU 130 157 LEU 131 158 ASN 132 159 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $AmiC-NTD 'Neisseria gonorrhoeae' 485 Bacteria . Neisseria gonorrhoeae amiC 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 _Details $AmiC-NTD 'recombinant technology' . Escherichia coli . pHGK-IF 'His6Gb1 fusion protein kanamycin resistant: ligation free cloning' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AmiC-NTD_triple_label _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AmiC-NTD 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 150 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_AmiC-NTD_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AmiC-NTD 0.5 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 150 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 9.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' ; Laboratory o f Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, U.S.A ; . stop_ loop_ _Task processing stop_ _Details 'NMRPipe: A multidimensional spectral processing system based on UNIX pipes' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_II_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_Bruker_Avance_III_850_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $AmiC-NTD_triple_label save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $AmiC-NTD_triple_label save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $AmiC-NTD_triple_label save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $AmiC-NTD_triple_label save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AmiC-NTD_15N save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $AmiC-NTD_triple_label save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $AmiC-NTD_triple_label save_ save_3D_HcCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCH-TOCSY' _Sample_label $AmiC-NTD_triple_label save_ save_hCCH-TOCSY(hC_CH.relayed)_9 _Saveframe_category NMR_applied_experiment _Experiment_name hCCH-TOCSY(hC_CH.relayed) _Sample_label $AmiC-NTD_triple_label save_ ####################### # Sample conditions # ####################### save_AmiC-NTD_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 7.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_AmiC-NTD_chemical_shift_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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.00 DSS N 15 'methyl protons' ppm 0.00 na 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_AmiCNTD_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D HBHA(CO)NH' '3D HcCH-TOCSY' hCCH-TOCSY(hC_CH.relayed) stop_ loop_ _Sample_label $AmiC-NTD_triple_label $AmiC-NTD_15N stop_ _Sample_conditions_label $AmiC-NTD_sample_conditions _Chem_shift_reference_set_label $AmiC-NTD_chemical_shift_reference _Mol_system_component_name 'AmiC N-terminal 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 30 3 THR C C 174.334 0.000 1 2 30 3 THR CA C 62.113 0.000 1 3 30 3 THR CB C 69.822 0.000 1 4 31 4 VAL H H 8.233 0.006 1 5 31 4 VAL C C 175.749 0.000 1 6 31 4 VAL CA C 62.303 0.000 1 7 31 4 VAL CB C 32.850 0.000 1 8 31 4 VAL N N 123.969 0.234 1 9 34 7 PRO HA H 4.105 0.000 1 10 34 7 PRO HB2 H 1.906 0.018 1 11 34 7 PRO HG2 H 1.475 0.000 1 12 34 7 PRO C C 175.498 0.000 1 13 34 7 PRO CA C 62.777 0.000 1 14 34 7 PRO CB C 32.837 0.020 1 15 35 8 GLN H H 8.083 0.003 1 16 35 8 GLN HA H 4.672 0.003 1 17 35 8 GLN HB2 H 1.981 0.003 1 18 35 8 GLN HG2 H 2.165 0.000 1 19 35 8 GLN C C 176.262 0.009 1 20 35 8 GLN CA C 53.491 0.018 1 21 35 8 GLN CB C 31.742 0.034 1 22 35 8 GLN N N 117.904 0.086 1 23 36 9 PHE H H 8.015 0.003 1 24 36 9 PHE HA H 4.909 0.013 1 25 36 9 PHE HB2 H 3.237 0.010 1 26 36 9 PHE HB3 H 2.917 0.006 1 27 36 9 PHE C C 177.156 0.003 1 28 36 9 PHE CA C 59.057 0.080 1 29 36 9 PHE CB C 38.959 0.046 1 30 36 9 PHE N N 120.176 0.100 1 31 37 10 THR H H 9.373 0.008 1 32 37 10 THR HA H 4.453 0.022 1 33 37 10 THR HB H 4.190 0.010 1 34 37 10 THR HG2 H 1.038 0.000 1 35 37 10 THR C C 175.263 0.018 1 36 37 10 THR CA C 62.809 0.039 1 37 37 10 THR CB C 68.576 0.053 1 38 37 10 THR CG2 C 23.340 0.051 1 39 37 10 THR N N 115.364 0.082 1 40 38 11 ALA H H 7.651 0.004 1 41 38 11 ALA HA H 4.533 0.005 1 42 38 11 ALA HB H 1.418 0.006 1 43 38 11 ALA C C 174.989 0.018 1 44 38 11 ALA CA C 52.831 0.050 1 45 38 11 ALA CB C 22.128 0.031 1 46 38 11 ALA N N 122.507 0.076 1 47 39 12 ALA H H 8.625 0.005 1 48 39 12 ALA HA H 5.306 0.005 1 49 39 12 ALA HB H 1.131 0.006 1 50 39 12 ALA C C 174.961 0.024 1 51 39 12 ALA CA C 51.398 0.054 1 52 39 12 ALA CB C 22.517 0.037 1 53 39 12 ALA N N 123.169 0.049 1 54 40 13 ARG H H 8.672 0.004 1 55 40 13 ARG HA H 4.547 0.007 1 56 40 13 ARG HB2 H 1.488 0.003 1 57 40 13 ARG HB3 H 1.345 0.006 1 58 40 13 ARG HG2 H 1.270 0.003 1 59 40 13 ARG HG3 H 1.636 0.000 1 60 40 13 ARG HD2 H 3.069 0.027 1 61 40 13 ARG HD3 H 3.029 0.004 1 62 40 13 ARG C C 173.534 0.002 1 63 40 13 ARG CA C 54.817 0.074 1 64 40 13 ARG CB C 34.600 0.028 1 65 40 13 ARG CG C 27.129 0.132 1 66 40 13 ARG CD C 43.479 0.041 1 67 40 13 ARG N N 120.922 0.064 1 68 41 14 ILE H H 8.266 0.007 1 69 41 14 ILE HA H 4.866 0.002 1 70 41 14 ILE HB H 1.581 0.004 1 71 41 14 ILE HG2 H 0.798 0.005 1 72 41 14 ILE HD1 H 0.700 0.002 1 73 41 14 ILE C C 175.297 0.031 1 74 41 14 ILE CA C 60.694 0.120 1 75 41 14 ILE CB C 40.705 0.039 1 76 41 14 ILE CG2 C 18.986 0.013 1 77 41 14 ILE CD1 C 14.624 0.144 1 78 41 14 ILE N N 119.992 0.082 1 79 42 15 TRP H H 9.833 0.003 1 80 42 15 TRP HA H 5.300 0.005 1 81 42 15 TRP HB2 H 3.268 0.000 1 82 42 15 TRP HB3 H 3.177 0.000 1 83 42 15 TRP C C 173.707 0.000 1 84 42 15 TRP CA C 54.086 0.033 1 85 42 15 TRP CB C 30.326 0.022 1 86 42 15 TRP N N 129.730 0.052 1 87 43 16 PRO HA H 5.234 0.007 1 88 43 16 PRO HB2 H 2.359 0.000 1 89 43 16 PRO HB3 H 1.862 0.000 1 90 43 16 PRO HG2 H 2.117 0.000 1 91 43 16 PRO C C 176.601 0.000 1 92 43 16 PRO CA C 62.323 0.024 1 93 43 16 PRO CB C 32.336 0.002 1 94 43 16 PRO CG C 26.878 0.000 1 95 44 17 SER H H 7.825 0.009 1 96 44 17 SER HA H 4.497 0.007 1 97 44 17 SER HB2 H 3.672 0.001 1 98 44 17 SER C C 172.932 0.000 1 99 44 17 SER CA C 57.856 0.024 1 100 44 17 SER CB C 65.556 0.022 1 101 44 17 SER N N 116.878 0.045 1 102 46 19 THR HA H 4.340 0.009 1 103 46 19 THR HB H 4.373 0.002 1 104 46 19 THR HG2 H 1.314 0.004 1 105 46 19 THR C C 173.480 0.000 1 106 46 19 THR CA C 63.387 0.049 1 107 46 19 THR CB C 69.486 0.041 1 108 46 19 THR CG2 C 22.798 0.152 1 109 47 20 TYR H H 6.747 0.008 1 110 47 20 TYR HA H 4.631 0.009 1 111 47 20 TYR HB2 H 2.535 0.001 1 112 47 20 TYR HB3 H 1.677 0.000 1 113 47 20 TYR C C 174.202 0.015 1 114 47 20 TYR CA C 57.233 0.024 1 115 47 20 TYR CB C 38.053 0.084 1 116 47 20 TYR N N 113.962 0.069 1 117 48 21 THR H H 7.723 0.008 1 118 48 21 THR HA H 4.838 0.008 1 119 48 21 THR HB H 3.863 0.008 1 120 48 21 THR HG2 H 1.290 0.003 1 121 48 21 THR C C 171.754 0.020 1 122 48 21 THR CA C 62.017 0.063 1 123 48 21 THR CB C 71.527 0.064 1 124 48 21 THR CG2 C 24.427 0.041 1 125 48 21 THR N N 119.105 0.108 1 126 49 22 ARG H H 8.009 0.005 1 127 49 22 ARG HA H 5.625 0.005 1 128 49 22 ARG C C 174.550 0.008 1 129 49 22 ARG CA C 54.266 0.051 1 130 49 22 ARG CB C 34.591 0.051 1 131 49 22 ARG N N 127.852 0.098 1 132 50 23 LEU H H 9.683 0.002 1 133 50 23 LEU HA H 5.270 0.008 1 134 50 23 LEU HB2 H 1.709 0.006 1 135 50 23 LEU HB3 H 1.229 0.004 1 136 50 23 LEU HG H 1.415 0.002 1 137 50 23 LEU HD1 H 0.714 0.000 1 138 50 23 LEU HD2 H 0.588 0.005 1 139 50 23 LEU C C 174.910 0.009 1 140 50 23 LEU CA C 53.455 0.030 1 141 50 23 LEU CB C 44.971 0.081 1 142 50 23 LEU CG C 27.576 0.035 1 143 50 23 LEU CD1 C 25.430 0.079 1 144 50 23 LEU N N 132.342 0.082 1 145 51 24 THR H H 9.103 0.003 1 146 51 24 THR HA H 5.295 0.007 1 147 51 24 THR HB H 3.824 0.006 1 148 51 24 THR HG2 H 1.017 0.021 1 149 51 24 THR C C 173.522 0.003 1 150 51 24 THR CA C 60.728 0.048 1 151 51 24 THR CB C 71.763 0.039 1 152 51 24 THR CG2 C 22.157 0.043 1 153 51 24 THR N N 117.692 0.093 1 154 52 25 LEU H H 9.103 0.008 1 155 52 25 LEU HA H 5.050 0.007 1 156 52 25 LEU HB2 H 1.750 0.006 1 157 52 25 LEU HB3 H 1.464 0.005 1 158 52 25 LEU HD1 H 0.626 0.010 1 159 52 25 LEU C C 175.113 0.023 1 160 52 25 LEU CA C 53.361 0.136 1 161 52 25 LEU CB C 44.470 0.063 1 162 52 25 LEU CD1 C 24.693 0.106 1 163 52 25 LEU N N 124.406 0.093 1 164 53 26 GLU H H 9.105 0.003 1 165 53 26 GLU HA H 5.618 0.008 1 166 53 26 GLU HB2 H 2.164 0.005 1 167 53 26 GLU HB3 H 1.820 0.002 1 168 53 26 GLU HG2 H 2.247 0.014 1 169 53 26 GLU HG3 H 2.162 0.004 1 170 53 26 GLU C C 175.882 0.006 1 171 53 26 GLU CA C 54.587 0.092 1 172 53 26 GLU CB C 33.399 0.065 1 173 53 26 GLU CG C 38.111 0.055 1 174 53 26 GLU N N 126.126 0.071 1 175 54 27 SER H H 9.013 0.002 1 176 54 27 SER HA H 5.686 0.009 1 177 54 27 SER HB2 H 3.675 0.006 1 178 54 27 SER HB3 H 3.467 0.003 1 179 54 27 SER C C 174.082 0.029 1 180 54 27 SER CA C 56.797 0.048 1 181 54 27 SER CB C 67.336 0.021 1 182 54 27 SER N N 117.787 0.092 1 183 55 28 THR H H 8.368 0.005 1 184 55 28 THR HA H 4.086 0.008 1 185 55 28 THR HB H 4.560 0.003 1 186 55 28 THR HG2 H 1.312 0.001 1 187 55 28 THR C C 173.763 0.014 1 188 55 28 THR CA C 63.751 0.033 1 189 55 28 THR CB C 69.325 0.019 1 190 55 28 THR CG2 C 23.595 0.024 1 191 55 28 THR N N 107.104 0.055 1 192 56 29 ALA H H 7.433 0.005 1 193 56 29 ALA HA H 4.497 0.006 1 194 56 29 ALA HB H 1.326 0.007 1 195 56 29 ALA C C 175.294 0.028 1 196 56 29 ALA CA C 50.638 0.075 1 197 56 29 ALA CB C 22.150 0.046 1 198 56 29 ALA N N 120.336 0.038 1 199 57 30 ALA H H 8.373 0.007 1 200 57 30 ALA HA H 4.043 0.009 1 201 57 30 ALA HB H 1.355 0.003 1 202 57 30 ALA C C 177.634 0.017 1 203 57 30 ALA CA C 53.340 0.125 1 204 57 30 ALA CB C 18.773 0.035 1 205 57 30 ALA N N 123.795 0.054 1 206 58 31 LEU H H 8.554 0.002 1 207 58 31 LEU HA H 4.600 0.004 1 208 58 31 LEU HB2 H 1.816 0.000 1 209 58 31 LEU HB3 H 1.727 0.010 1 210 58 31 LEU HD1 H 0.624 0.000 1 211 58 31 LEU C C 177.064 0.002 1 212 58 31 LEU CA C 53.616 0.080 1 213 58 31 LEU CB C 43.613 0.035 1 214 58 31 LEU CD1 C 22.422 0.000 1 215 58 31 LEU N N 120.657 0.067 1 216 59 32 LYS H H 9.001 0.003 1 217 59 32 LYS HA H 4.571 0.007 1 218 59 32 LYS HB2 H 1.756 0.001 1 219 59 32 LYS HB3 H 1.643 0.005 1 220 59 32 LYS HG2 H 1.435 0.000 1 221 59 32 LYS HG3 H 1.351 0.000 1 222 59 32 LYS HD2 H 1.628 0.001 1 223 59 32 LYS HE2 H 3.139 0.000 1 224 59 32 LYS HE3 H 2.925 0.000 1 225 59 32 LYS C C 174.741 0.005 1 226 59 32 LYS CA C 55.339 0.053 1 227 59 32 LYS CB C 33.326 0.101 1 228 59 32 LYS CG C 24.913 0.054 1 229 59 32 LYS CD C 29.015 0.070 1 230 59 32 LYS CE C 43.317 0.009 1 231 59 32 LYS N N 123.696 0.072 1 232 60 33 TYR H H 7.792 0.003 1 233 60 33 TYR HA H 5.943 0.007 1 234 60 33 TYR HB2 H 2.834 0.006 1 235 60 33 TYR HB3 H 2.607 0.001 1 236 60 33 TYR C C 173.870 0.010 1 237 60 33 TYR CA C 55.512 0.052 1 238 60 33 TYR CB C 42.543 0.060 1 239 60 33 TYR N N 119.814 0.102 1 240 61 34 GLN H H 9.048 0.002 1 241 61 34 GLN HA H 4.704 0.001 1 242 61 34 GLN HB2 H 2.027 0.000 1 243 61 34 GLN C C 173.716 0.011 1 244 61 34 GLN CA C 55.289 0.052 1 245 61 34 GLN CB C 33.294 0.025 1 246 61 34 GLN N N 118.544 0.047 1 247 62 35 HIS H H 8.544 0.002 1 248 62 35 HIS HA H 6.067 0.007 1 249 62 35 HIS HB2 H 3.187 0.006 1 250 62 35 HIS HB3 H 2.936 0.003 1 251 62 35 HIS C C 173.672 0.010 1 252 62 35 HIS CA C 54.681 0.035 1 253 62 35 HIS CB C 35.515 0.122 1 254 62 35 HIS N N 119.722 0.059 1 255 63 36 PHE H H 9.020 0.002 1 256 63 36 PHE HA H 4.746 0.006 1 257 63 36 PHE HB2 H 3.309 0.003 1 258 63 36 PHE HB3 H 2.994 0.005 1 259 63 36 PHE C C 172.015 0.027 1 260 63 36 PHE CA C 56.753 0.064 1 261 63 36 PHE CB C 40.241 0.073 1 262 63 36 PHE N N 116.958 0.098 1 263 64 37 ALA H H 8.709 0.004 1 264 64 37 ALA HA H 5.280 0.005 1 265 64 37 ALA HB H 1.545 0.002 1 266 64 37 ALA C C 176.776 0.008 1 267 64 37 ALA CA C 50.869 0.034 1 268 64 37 ALA CB C 21.550 0.085 1 269 64 37 ALA N N 123.472 0.069 1 270 65 38 LEU H H 8.765 0.005 1 271 65 38 LEU HA H 4.882 0.007 1 272 65 38 LEU HB2 H 1.741 0.000 1 273 65 38 LEU HB3 H 1.573 0.000 1 274 65 38 LEU C C 175.639 0.023 1 275 65 38 LEU CA C 53.559 0.035 1 276 65 38 LEU CB C 46.159 0.001 1 277 65 38 LEU N N 121.369 0.076 1 278 66 39 ASP H H 8.433 0.002 1 279 66 39 ASP HA H 4.854 0.011 1 280 66 39 ASP HB2 H 2.656 0.009 1 281 66 39 ASP HB3 H 2.540 0.002 1 282 66 39 ASP C C 176.492 0.029 1 283 66 39 ASP CA C 52.864 0.082 1 284 66 39 ASP CB C 43.922 0.095 1 285 66 39 ASP N N 119.741 0.048 1 286 67 40 ASN H H 8.650 0.008 1 287 67 40 ASN HA H 4.444 0.006 1 288 67 40 ASN HB2 H 2.890 0.001 1 289 67 40 ASN HB3 H 2.701 0.006 1 290 67 40 ASN C C 172.754 0.000 1 291 67 40 ASN CA C 53.288 0.120 1 292 67 40 ASN CB C 38.377 0.024 1 293 67 40 ASN N N 113.437 0.049 1 294 68 41 PRO HA H 4.681 0.016 1 295 68 41 PRO HB2 H 2.247 0.011 1 296 68 41 PRO C C 177.321 0.000 1 297 68 41 PRO CA C 63.313 0.096 1 298 68 41 PRO CB C 34.406 0.257 1 299 69 42 GLY H H 8.613 0.009 1 300 69 42 GLY HA2 H 4.550 0.006 1 301 69 42 GLY HA3 H 3.794 0.006 1 302 69 42 GLY C C 174.750 0.004 1 303 69 42 GLY CA C 47.596 0.065 1 304 69 42 GLY N N 106.962 0.074 1 305 70 43 ARG H H 8.760 0.004 1 306 70 43 ARG HA H 5.402 0.004 1 307 70 43 ARG HB2 H 1.634 0.007 1 308 70 43 ARG HB3 H 1.511 0.009 1 309 70 43 ARG HG2 H 1.857 0.000 1 310 70 43 ARG HD2 H 3.040 0.000 1 311 70 43 ARG C C 174.400 0.013 1 312 70 43 ARG CA C 54.812 0.050 1 313 70 43 ARG CB C 36.566 0.091 1 314 70 43 ARG CG C 26.443 0.064 1 315 70 43 ARG CD C 43.910 0.038 1 316 70 43 ARG N N 127.220 0.089 1 317 71 44 LEU H H 9.060 0.002 1 318 71 44 LEU HA H 4.931 0.013 1 319 71 44 LEU HB2 H 1.722 0.003 1 320 71 44 LEU HB3 H 1.289 0.006 1 321 71 44 LEU HG H 0.631 0.003 1 322 71 44 LEU HD1 H 0.868 0.002 1 323 71 44 LEU C C 173.848 0.014 1 324 71 44 LEU CA C 53.632 0.066 1 325 71 44 LEU CB C 45.539 0.097 1 326 71 44 LEU CG C 26.507 0.105 1 327 71 44 LEU CD1 C 23.667 0.058 1 328 71 44 LEU N N 123.705 0.109 1 329 72 45 VAL H H 8.973 0.004 1 330 72 45 VAL HA H 4.763 0.005 1 331 72 45 VAL HB H 0.731 0.006 1 332 72 45 VAL HG1 H 0.563 0.001 1 333 72 45 VAL HG2 H 0.592 0.020 1 334 72 45 VAL C C 174.865 0.003 1 335 72 45 VAL CA C 60.947 0.022 1 336 72 45 VAL CB C 32.671 0.032 1 337 72 45 VAL CG1 C 22.322 0.015 1 338 72 45 VAL CG2 C 21.507 0.003 1 339 72 45 VAL N N 127.607 0.050 1 340 73 46 VAL H H 9.041 0.003 1 341 73 46 VAL HA H 4.647 0.038 1 342 73 46 VAL HB H 1.942 0.002 1 343 73 46 VAL HG1 H 0.762 0.012 1 344 73 46 VAL HG2 H 0.701 0.004 1 345 73 46 VAL C C 173.878 0.010 1 346 73 46 VAL CA C 61.160 0.104 1 347 73 46 VAL CB C 34.576 0.034 1 348 73 46 VAL CG1 C 20.955 0.189 1 349 73 46 VAL CG2 C 19.875 0.066 1 350 73 46 VAL N N 125.457 0.074 1 351 74 47 ASP H H 9.094 0.004 1 352 74 47 ASP HA H 5.821 0.005 1 353 74 47 ASP HB2 H 2.576 0.003 1 354 74 47 ASP HB3 H 2.371 0.002 1 355 74 47 ASP C C 176.231 0.001 1 356 74 47 ASP CA C 53.140 0.024 1 357 74 47 ASP CB C 42.761 0.009 1 358 74 47 ASP N N 128.169 0.059 1 359 75 48 ILE H H 9.703 0.003 1 360 75 48 ILE HA H 4.702 0.008 1 361 75 48 ILE HB H 1.847 0.003 1 362 75 48 ILE HG12 H 1.600 0.001 1 363 75 48 ILE HG13 H 0.933 0.001 1 364 75 48 ILE HG2 H 1.179 0.002 1 365 75 48 ILE HD1 H 0.697 0.007 1 366 75 48 ILE C C 175.804 0.013 1 367 75 48 ILE CA C 60.870 0.058 1 368 75 48 ILE CB C 39.716 0.032 1 369 75 48 ILE CG1 C 28.224 0.023 1 370 75 48 ILE CG2 C 20.619 0.005 1 371 75 48 ILE CD1 C 14.110 0.051 1 372 75 48 ILE N N 124.440 0.069 1 373 76 49 GLN H H 8.592 0.002 1 374 76 49 GLN HA H 4.515 0.004 1 375 76 49 GLN HB2 H 2.123 0.010 1 376 76 49 GLN HB3 H 1.818 0.008 1 377 76 49 GLN HG2 H 2.324 0.003 1 378 76 49 GLN C C 175.583 0.013 1 379 76 49 GLN CA C 56.019 0.076 1 380 76 49 GLN CB C 30.281 0.137 1 381 76 49 GLN CG C 33.949 0.112 1 382 76 49 GLN N N 124.791 0.046 1 383 77 50 ASN H H 8.541 0.003 1 384 77 50 ASN HA H 4.492 0.005 1 385 77 50 ASN HB2 H 2.932 0.001 1 386 77 50 ASN HB3 H 2.868 0.001 1 387 77 50 ASN C C 172.992 0.020 1 388 77 50 ASN CA C 54.108 0.076 1 389 77 50 ASN CB C 37.745 0.020 1 390 77 50 ASN N N 118.539 0.182 1 391 78 51 ALA H H 7.629 0.005 1 392 78 51 ALA HA H 4.712 0.005 1 393 78 51 ALA HB H 1.109 0.003 1 394 78 51 ALA C C 175.083 0.012 1 395 78 51 ALA CA C 50.960 0.030 1 396 78 51 ALA CB C 23.263 0.081 1 397 78 51 ALA N N 117.549 0.048 1 398 79 52 ASN H H 8.380 0.005 1 399 79 52 ASN HA H 5.321 0.007 1 400 79 52 ASN HB2 H 2.769 0.001 1 401 79 52 ASN HB3 H 2.565 0.003 1 402 79 52 ASN C C 174.764 0.008 1 403 79 52 ASN CA C 51.615 0.037 1 404 79 52 ASN CB C 42.205 0.019 1 405 79 52 ASN N N 115.876 0.041 1 406 80 53 ILE H H 8.445 0.002 1 407 80 53 ILE HA H 3.775 0.007 1 408 80 53 ILE HB H 1.700 0.008 1 409 80 53 ILE HG12 H 1.395 0.004 1 410 80 53 ILE HG13 H 1.109 0.006 1 411 80 53 ILE HG2 H 0.925 0.004 1 412 80 53 ILE HD1 H 0.620 0.007 1 413 80 53 ILE C C 173.156 0.020 1 414 80 53 ILE CA C 62.390 0.052 1 415 80 53 ILE CB C 38.570 0.040 1 416 80 53 ILE CG1 C 29.627 0.084 1 417 80 53 ILE CG2 C 17.174 0.028 1 418 80 53 ILE CD1 C 13.778 0.055 1 419 80 53 ILE N N 120.971 0.053 1 420 81 54 ASN H H 6.845 0.004 1 421 81 54 ASN HA H 4.998 0.011 1 422 81 54 ASN HB2 H 3.595 0.011 1 423 81 54 ASN HB3 H 3.167 0.004 1 424 81 54 ASN C C 175.880 0.000 1 425 81 54 ASN CA C 51.395 0.019 1 426 81 54 ASN CB C 40.427 0.018 1 427 81 54 ASN N N 122.664 0.092 1 428 82 55 THR HA H 4.033 0.005 1 429 82 55 THR HB H 4.257 0.002 1 430 82 55 THR HG2 H 1.362 0.001 1 431 82 55 THR C C 176.456 0.000 1 432 82 55 THR CA C 65.864 0.071 1 433 82 55 THR CB C 68.700 0.062 1 434 82 55 THR CG2 C 21.916 0.024 1 435 83 56 VAL H H 7.080 0.003 1 436 83 56 VAL HA H 3.664 0.008 1 437 83 56 VAL HB H 2.131 0.007 1 438 83 56 VAL HG1 H 0.927 0.004 1 439 83 56 VAL HG2 H 0.676 0.007 1 440 83 56 VAL C C 178.283 0.007 1 441 83 56 VAL CA C 65.583 0.067 1 442 83 56 VAL CB C 31.328 0.044 1 443 83 56 VAL CG1 C 22.345 0.019 1 444 83 56 VAL CG2 C 20.628 0.102 1 445 83 56 VAL N N 121.394 0.055 1 446 84 57 LEU H H 7.298 0.005 1 447 84 57 LEU HA H 3.931 0.006 1 448 84 57 LEU HB2 H 1.378 0.008 1 449 84 57 LEU HB3 H 1.261 0.004 1 450 84 57 LEU HG H 1.263 0.006 1 451 84 57 LEU HD1 H 0.214 0.004 1 452 84 57 LEU HD2 H 0.215 0.003 1 453 84 57 LEU C C 179.069 0.014 1 454 84 57 LEU CA C 56.688 0.039 1 455 84 57 LEU CB C 41.792 0.081 1 456 84 57 LEU CG C 26.857 0.106 1 457 84 57 LEU CD1 C 25.387 0.122 1 458 84 57 LEU CD2 C 23.695 0.064 1 459 84 57 LEU N N 117.442 0.040 1 460 85 58 HIS H H 8.156 0.006 1 461 85 58 HIS HA H 4.460 0.015 1 462 85 58 HIS HB2 H 3.086 0.002 1 463 85 58 HIS C C 178.300 0.008 1 464 85 58 HIS CA C 59.526 0.030 1 465 85 58 HIS CB C 31.181 0.046 1 466 85 58 HIS N N 118.367 0.049 1 467 86 59 GLY H H 7.964 0.004 1 468 86 59 GLY HA2 H 4.117 0.006 1 469 86 59 GLY HA3 H 3.879 0.004 1 470 86 59 GLY C C 175.829 0.015 1 471 86 59 GLY CA C 45.884 0.075 1 472 86 59 GLY N N 104.206 0.070 1 473 87 60 LEU H H 7.339 0.004 1 474 87 60 LEU HA H 3.885 0.005 1 475 87 60 LEU HB2 H 1.706 0.010 1 476 87 60 LEU HB3 H 1.550 0.006 1 477 87 60 LEU HG H 1.537 0.010 1 478 87 60 LEU HD1 H 0.694 0.032 1 479 87 60 LEU HD2 H 0.709 0.027 1 480 87 60 LEU C C 178.125 0.006 1 481 87 60 LEU CA C 57.981 0.043 1 482 87 60 LEU CB C 42.120 0.083 1 483 87 60 LEU CG C 26.847 0.089 1 484 87 60 LEU CD1 C 25.407 0.139 1 485 87 60 LEU CD2 C 23.499 0.060 1 486 87 60 LEU N N 121.918 0.061 1 487 88 61 SER H H 7.839 0.005 1 488 88 61 SER HA H 4.067 0.022 1 489 88 61 SER HB2 H 4.048 0.004 1 490 88 61 SER C C 176.489 0.000 1 491 88 61 SER CA C 61.861 0.034 1 492 88 61 SER CB C 63.254 0.025 1 493 88 61 SER N N 110.929 0.050 1 494 89 62 GLN H H 7.412 0.005 1 495 89 62 GLN HA H 4.408 0.003 1 496 89 62 GLN HB2 H 2.333 0.002 1 497 89 62 GLN HB3 H 2.075 0.008 1 498 89 62 GLN HG2 H 2.461 0.002 1 499 89 62 GLN HG3 H 2.432 0.008 1 500 89 62 GLN C C 176.446 0.013 1 501 89 62 GLN CA C 56.486 0.027 1 502 89 62 GLN CB C 28.950 0.051 1 503 89 62 GLN CG C 34.371 0.082 1 504 89 62 GLN N N 117.166 0.076 1 505 90 63 LYS H H 7.678 0.003 1 506 90 63 LYS HA H 4.273 0.004 1 507 90 63 LYS HB2 H 2.032 0.010 1 508 90 63 LYS HB3 H 1.863 0.010 1 509 90 63 LYS HG2 H 1.590 0.007 1 510 90 63 LYS HG3 H 1.438 0.002 1 511 90 63 LYS HD2 H 1.701 0.002 1 512 90 63 LYS HD3 H 1.505 0.003 1 513 90 63 LYS HE2 H 3.021 0.002 1 514 90 63 LYS C C 175.434 0.018 1 515 90 63 LYS CA C 56.412 0.056 1 516 90 63 LYS CB C 32.807 0.057 1 517 90 63 LYS CG C 25.874 0.135 1 518 90 63 LYS CD C 29.256 0.111 1 519 90 63 LYS CE C 42.411 0.059 1 520 90 63 LYS N N 117.871 0.034 1 521 91 64 VAL H H 6.832 0.005 1 522 91 64 VAL HA H 3.902 0.005 1 523 91 64 VAL HB H 1.958 0.008 1 524 91 64 VAL HG1 H 0.886 0.004 1 525 91 64 VAL HG2 H 0.730 0.003 1 526 91 64 VAL C C 176.339 0.028 1 527 91 64 VAL CA C 62.756 0.040 1 528 91 64 VAL CB C 32.155 0.054 1 529 91 64 VAL CG1 C 22.877 0.073 1 530 91 64 VAL CG2 C 21.887 0.112 1 531 91 64 VAL N N 119.514 0.038 1 532 92 65 MET H H 9.801 0.008 1 533 92 65 MET C C 178.799 0.000 1 534 92 65 MET CA C 54.164 0.000 1 535 92 65 MET CB C 33.611 0.000 1 536 92 65 MET N N 130.367 0.090 1 537 93 66 ALA HA H 4.019 0.005 1 538 93 66 ALA HB H 1.433 0.005 1 539 93 66 ALA C C 177.626 0.000 1 540 93 66 ALA CA C 55.141 0.023 1 541 93 66 ALA CB C 18.421 0.036 1 542 94 67 ASP H H 8.052 0.003 1 543 94 67 ASP HA H 4.481 0.005 1 544 94 67 ASP HB2 H 2.724 0.004 1 545 94 67 ASP HB3 H 2.554 0.002 1 546 94 67 ASP C C 176.429 0.013 1 547 94 67 ASP CA C 52.349 0.059 1 548 94 67 ASP CB C 39.721 0.030 1 549 94 67 ASP N N 111.270 0.048 1 550 95 68 ASP H H 7.260 0.005 1 551 95 68 ASP HA H 4.369 0.001 1 552 95 68 ASP HB2 H 3.074 0.000 1 553 95 68 ASP HB3 H 2.698 0.000 1 554 95 68 ASP C C 176.133 0.000 1 555 95 68 ASP CA C 53.225 0.011 1 556 95 68 ASP CB C 42.888 0.018 1 557 95 68 ASP N N 124.088 0.041 1 558 96 69 PRO HA H 4.111 0.008 1 559 96 69 PRO HB2 H 1.947 0.002 1 560 96 69 PRO HG2 H 2.128 0.001 1 561 96 69 PRO C C 176.690 0.000 1 562 96 69 PRO CA C 63.913 0.177 1 563 96 69 PRO CB C 31.534 0.088 1 564 96 69 PRO CG C 28.278 0.059 1 565 96 69 PRO CD C 50.822 0.016 1 566 97 70 PHE H H 9.196 0.003 1 567 97 70 PHE HA H 4.623 0.004 1 568 97 70 PHE HB2 H 2.927 0.003 1 569 97 70 PHE HB3 H 2.710 0.009 1 570 97 70 PHE C C 176.425 0.022 1 571 97 70 PHE CA C 60.063 0.101 1 572 97 70 PHE CB C 43.331 0.115 1 573 97 70 PHE N N 114.174 0.065 1 574 98 71 ILE H H 8.556 0.014 1 575 98 71 ILE HA H 4.052 0.007 1 576 98 71 ILE HB H 1.821 0.004 1 577 98 71 ILE HG12 H 0.525 0.004 1 578 98 71 ILE HG2 H 0.704 0.001 1 579 98 71 ILE HD1 H 0.783 0.002 1 580 98 71 ILE C C 174.574 0.002 1 581 98 71 ILE CA C 62.644 0.048 1 582 98 71 ILE CB C 38.681 0.042 1 583 98 71 ILE CG1 C 27.659 0.106 1 584 98 71 ILE CG2 C 18.653 0.102 1 585 98 71 ILE CD1 C 13.634 0.045 1 586 98 71 ILE N N 122.472 0.064 1 587 99 72 ARG H H 9.208 0.003 1 588 99 72 ARG HA H 4.059 0.002 1 589 99 72 ARG HB2 H 1.556 0.003 1 590 99 72 ARG HB3 H 1.393 0.006 1 591 99 72 ARG HG2 H 1.570 0.004 1 592 99 72 ARG HG3 H 1.399 0.001 1 593 99 72 ARG HD2 H 3.189 0.003 1 594 99 72 ARG C C 175.427 0.013 1 595 99 72 ARG CA C 57.784 0.038 1 596 99 72 ARG CB C 31.322 0.099 1 597 99 72 ARG CG C 27.330 0.146 1 598 99 72 ARG CD C 43.283 0.074 1 599 99 72 ARG N N 127.152 0.108 1 600 100 73 SER H H 7.446 0.005 1 601 100 73 SER HA H 4.542 0.003 1 602 100 73 SER HB2 H 3.926 0.003 1 603 100 73 SER HB3 H 3.833 0.002 1 604 100 73 SER C C 172.126 0.017 1 605 100 73 SER CA C 57.439 0.032 1 606 100 73 SER CB C 64.528 0.031 1 607 100 73 SER N N 109.094 0.073 1 608 101 74 ILE H H 8.517 0.003 1 609 101 74 ILE HA H 5.003 0.008 1 610 101 74 ILE HB H 1.231 0.012 1 611 101 74 ILE HG12 H 1.539 0.004 1 612 101 74 ILE HG13 H 0.904 0.010 1 613 101 74 ILE HG2 H 0.630 0.001 1 614 101 74 ILE HD1 H 0.699 0.003 1 615 101 74 ILE C C 173.955 0.024 1 616 101 74 ILE CA C 60.579 0.058 1 617 101 74 ILE CB C 42.616 0.057 1 618 101 74 ILE CG1 C 28.694 0.062 1 619 101 74 ILE CG2 C 16.855 0.032 1 620 101 74 ILE CD1 C 15.151 0.051 1 621 101 74 ILE N N 120.359 0.056 1 622 102 75 ARG H H 8.612 0.004 1 623 102 75 ARG HA H 4.645 0.011 1 624 102 75 ARG HB2 H 1.761 0.001 1 625 102 75 ARG HB3 H 1.682 0.010 1 626 102 75 ARG HG2 H 1.575 0.000 1 627 102 75 ARG C C 173.850 0.017 1 628 102 75 ARG CA C 54.832 0.047 1 629 102 75 ARG CB C 33.438 0.051 1 630 102 75 ARG CG C 27.091 0.000 1 631 102 75 ARG N N 125.713 0.068 1 632 103 76 ALA H H 8.722 0.003 1 633 103 76 ALA HA H 5.488 0.004 1 634 103 76 ALA HB H 1.042 0.001 1 635 103 76 ALA C C 176.121 0.007 1 636 103 76 ALA CA C 50.014 0.036 1 637 103 76 ALA CB C 22.171 0.036 1 638 103 76 ALA N N 125.783 0.059 1 639 104 77 GLY H H 8.482 0.006 1 640 104 77 GLY HA2 H 4.361 0.004 1 641 104 77 GLY C C 171.401 0.000 1 642 104 77 GLY CA C 44.734 0.046 1 643 104 77 GLY N N 107.589 0.040 1 644 106 79 ASN HA H 4.592 0.006 1 645 106 79 ASN HB2 H 2.681 0.015 1 646 106 79 ASN HB3 H 2.645 0.012 1 647 106 79 ASN C C 175.384 0.000 1 648 106 79 ASN CA C 56.549 0.016 1 649 106 79 ASN CB C 40.564 0.024 1 650 107 80 THR H H 8.227 0.003 1 651 107 80 THR HA H 4.875 0.009 1 652 107 80 THR HB H 4.660 0.000 1 653 107 80 THR HG2 H 1.204 0.001 1 654 107 80 THR C C 173.394 0.000 1 655 107 80 THR CA C 59.596 0.075 1 656 107 80 THR CB C 69.302 0.063 1 657 107 80 THR CG2 C 21.413 0.051 1 658 107 80 THR N N 109.589 0.045 1 659 109 82 THR HA H 4.683 0.004 1 660 109 82 THR HB H 4.640 0.006 1 661 109 82 THR HG2 H 1.143 0.002 1 662 109 82 THR C C 173.921 0.000 1 663 109 82 THR CA C 60.613 0.017 1 664 109 82 THR CB C 70.357 0.151 1 665 109 82 THR CG2 C 21.352 0.041 1 666 110 83 THR H H 7.521 0.004 1 667 110 83 THR HA H 5.382 0.005 1 668 110 83 THR HB H 4.115 0.005 1 669 110 83 THR HG2 H 1.101 0.001 1 670 110 83 THR C C 173.336 0.010 1 671 110 83 THR CA C 61.201 0.045 1 672 110 83 THR CB C 72.164 0.038 1 673 110 83 THR CG2 C 22.094 0.071 1 674 110 83 THR N N 114.804 0.048 1 675 111 84 VAL H H 8.745 0.004 1 676 111 84 VAL HA H 4.601 0.004 1 677 111 84 VAL HB H 1.842 0.002 1 678 111 84 VAL HG1 H 0.845 0.002 1 679 111 84 VAL HG2 H 0.721 0.001 1 680 111 84 VAL C C 173.165 0.024 1 681 111 84 VAL CA C 60.773 0.067 1 682 111 84 VAL CB C 34.700 0.050 1 683 111 84 VAL CG1 C 22.637 0.031 1 684 111 84 VAL CG2 C 21.066 0.020 1 685 111 84 VAL N N 123.883 0.052 1 686 112 85 ARG H H 8.969 0.003 1 687 112 85 ARG HA H 5.522 0.007 1 688 112 85 ARG HB2 H 1.772 0.005 1 689 112 85 ARG HB3 H 1.638 0.012 1 690 112 85 ARG HD2 H 3.197 0.000 1 691 112 85 ARG C C 175.294 0.031 1 692 112 85 ARG CA C 54.700 0.053 1 693 112 85 ARG CB C 34.270 0.032 1 694 112 85 ARG CG C 26.090 0.000 1 695 112 85 ARG CD C 43.340 0.000 1 696 112 85 ARG N N 127.415 0.067 1 697 113 86 LEU H H 9.688 0.004 1 698 113 86 LEU HA H 5.091 0.004 1 699 113 86 LEU HB2 H 1.478 0.016 1 700 113 86 LEU HB3 H 1.414 0.000 1 701 113 86 LEU HG H 1.459 0.003 1 702 113 86 LEU HD1 H 0.586 0.000 1 703 113 86 LEU C C 174.912 0.008 1 704 113 86 LEU CA C 53.491 0.062 1 705 113 86 LEU CB C 44.327 0.032 1 706 113 86 LEU CG C 27.481 0.126 1 707 113 86 LEU CD1 C 25.039 0.053 1 708 113 86 LEU N N 130.404 0.123 1 709 114 87 VAL H H 8.891 0.002 1 710 114 87 VAL HA H 4.585 0.002 1 711 114 87 VAL HB H 1.887 0.002 1 712 114 87 VAL HG1 H 0.856 0.002 1 713 114 87 VAL HG2 H 0.757 0.005 1 714 114 87 VAL C C 175.254 0.017 1 715 114 87 VAL CA C 61.973 0.051 1 716 114 87 VAL CB C 33.620 0.087 1 717 114 87 VAL CG1 C 21.272 0.071 1 718 114 87 VAL CG2 C 21.445 0.002 1 719 114 87 VAL N N 122.377 0.043 1 720 115 88 ILE H H 9.429 0.005 1 721 115 88 ILE HA H 4.569 0.011 1 722 115 88 ILE HB H 2.009 0.003 1 723 115 88 ILE HG12 H 1.527 0.002 1 724 115 88 ILE HG2 H 0.813 0.001 1 725 115 88 ILE HD1 H 0.707 0.001 1 726 115 88 ILE C C 175.248 0.014 1 727 115 88 ILE CA C 60.266 0.081 1 728 115 88 ILE CB C 39.540 0.072 1 729 115 88 ILE CG1 C 27.622 0.125 1 730 115 88 ILE CG2 C 19.032 0.036 1 731 115 88 ILE CD1 C 14.038 0.026 1 732 115 88 ILE N N 129.526 0.077 1 733 116 89 ASP H H 8.695 0.002 1 734 116 89 ASP HA H 4.883 0.005 1 735 116 89 ASP HB2 H 2.670 0.001 1 736 116 89 ASP HB3 H 2.571 0.003 1 737 116 89 ASP C C 176.290 0.001 1 738 116 89 ASP CA C 54.973 0.031 1 739 116 89 ASP CB C 41.494 0.016 1 740 116 89 ASP N N 128.285 0.064 1 741 117 90 LEU H H 8.010 0.003 1 742 117 90 LEU HA H 5.223 0.008 1 743 117 90 LEU HB2 H 1.811 0.003 1 744 117 90 LEU HB3 H 1.650 0.003 1 745 117 90 LEU HG H 0.900 0.011 1 746 117 90 LEU HD1 H 0.930 0.003 1 747 117 90 LEU C C 178.402 0.012 1 748 117 90 LEU CA C 54.301 0.088 1 749 117 90 LEU CB C 43.726 0.079 1 750 117 90 LEU CG C 25.957 0.068 1 751 117 90 LEU CD1 C 23.419 0.101 1 752 117 90 LEU N N 124.853 0.087 1 753 118 91 LYS H H 8.640 0.008 1 754 118 91 LYS HA H 4.119 0.004 1 755 118 91 LYS HB2 H 1.765 0.003 1 756 118 91 LYS HB3 H 1.466 0.005 1 757 118 91 LYS HG2 H 1.214 0.002 1 758 118 91 LYS HG3 H 1.078 0.003 1 759 118 91 LYS HD2 H 1.444 0.005 1 760 118 91 LYS HE2 H 2.790 0.003 1 761 118 91 LYS HE3 H 2.690 0.000 1 762 118 91 LYS C C 175.457 0.025 1 763 118 91 LYS CA C 58.047 0.058 1 764 118 91 LYS CB C 34.847 0.132 1 765 118 91 LYS CG C 27.654 0.060 1 766 118 91 LYS CD C 28.900 0.135 1 767 118 91 LYS CE C 42.564 0.090 1 768 118 91 LYS N N 119.606 0.081 1 769 119 92 GLN H H 7.920 0.007 1 770 119 92 GLN HA H 5.042 0.007 1 771 119 92 GLN HB2 H 2.210 0.003 1 772 119 92 GLN HB3 H 1.908 0.000 1 773 119 92 GLN HG2 H 1.999 0.006 1 774 119 92 GLN C C 172.504 0.000 1 775 119 92 GLN CA C 53.043 0.049 1 776 119 92 GLN CB C 29.994 0.127 1 777 119 92 GLN CG C 32.567 0.092 1 778 119 92 GLN N N 113.577 0.068 1 779 120 93 PRO HA H 4.491 0.007 1 780 120 93 PRO HB2 H 2.215 0.004 1 781 120 93 PRO HB3 H 1.781 0.003 1 782 120 93 PRO HG2 H 2.192 0.000 1 783 120 93 PRO C C 177.323 0.000 1 784 120 93 PRO CA C 64.451 0.038 1 785 120 93 PRO CB C 31.365 0.104 1 786 120 93 PRO CG C 28.051 0.050 1 787 120 93 PRO CD C 50.895 0.119 1 788 121 94 THR H H 8.941 0.010 1 789 121 94 THR HA H 5.378 0.010 1 790 121 94 THR HB H 3.975 0.005 1 791 121 94 THR HG2 H 1.219 0.000 1 792 121 94 THR C C 173.747 0.011 1 793 121 94 THR CA C 62.541 0.056 1 794 121 94 THR CB C 73.392 0.058 1 795 121 94 THR CG2 C 21.866 0.047 1 796 121 94 THR N N 123.668 0.166 1 797 122 95 HIS H H 9.360 0.007 1 798 122 95 HIS HA H 4.951 0.009 1 799 122 95 HIS HB2 H 2.980 0.006 1 800 122 95 HIS HB3 H 2.859 0.006 1 801 122 95 HIS C C 173.022 0.017 1 802 122 95 HIS CA C 55.147 0.076 1 803 122 95 HIS CB C 32.279 0.132 1 804 122 95 HIS N N 127.910 0.108 1 805 123 96 ALA H H 8.539 0.013 1 806 123 96 ALA HA H 5.396 0.005 1 807 123 96 ALA HB H 1.118 0.007 1 808 123 96 ALA C C 176.911 0.001 1 809 123 96 ALA CA C 50.224 0.032 1 810 123 96 ALA CB C 21.896 0.088 1 811 123 96 ALA N N 128.491 0.065 1 812 124 97 GLN H H 9.298 0.004 1 813 124 97 GLN HA H 4.632 0.004 1 814 124 97 GLN HB2 H 2.218 0.004 1 815 124 97 GLN HB3 H 2.041 0.002 1 816 124 97 GLN HG2 H 2.277 0.032 1 817 124 97 GLN C C 173.486 0.006 1 818 124 97 GLN CA C 54.986 0.053 1 819 124 97 GLN CB C 31.340 0.091 1 820 124 97 GLN CG C 33.678 0.024 1 821 124 97 GLN N N 123.200 0.094 1 822 125 98 VAL H H 8.239 0.003 1 823 125 98 VAL HA H 5.107 0.007 1 824 125 98 VAL HB H 1.362 0.002 1 825 125 98 VAL HG1 H 0.409 0.004 1 826 125 98 VAL HG2 H 0.260 0.002 1 827 125 98 VAL C C 175.456 0.028 1 828 125 98 VAL CA C 60.506 0.045 1 829 125 98 VAL CB C 33.760 0.032 1 830 125 98 VAL CG1 C 21.501 0.061 1 831 125 98 VAL CG2 C 20.544 0.020 1 832 125 98 VAL N N 124.234 0.092 1 833 126 99 PHE H H 8.958 0.007 1 834 126 99 PHE HA H 4.939 0.009 1 835 126 99 PHE HB2 H 3.229 0.006 1 836 126 99 PHE HB3 H 3.015 0.009 1 837 126 99 PHE C C 170.952 0.013 1 838 126 99 PHE CA C 56.048 0.034 1 839 126 99 PHE CB C 39.988 0.048 1 840 126 99 PHE N N 124.798 0.095 1 841 127 100 ALA H H 8.496 0.008 1 842 127 100 ALA HA H 5.409 0.005 1 843 127 100 ALA HB H 1.546 0.013 1 844 127 100 ALA C C 177.502 0.016 1 845 127 100 ALA CA C 50.191 0.062 1 846 127 100 ALA CB C 22.282 0.161 1 847 127 100 ALA N N 121.479 0.040 1 848 128 101 LEU H H 9.339 0.008 1 849 128 101 LEU HA H 5.135 0.015 1 850 128 101 LEU HB2 H 1.579 0.004 1 851 128 101 LEU HG H 1.574 0.003 1 852 128 101 LEU HD1 H 0.766 0.001 1 853 128 101 LEU HD2 H 1.049 0.005 1 854 128 101 LEU C C 175.492 0.000 1 855 128 101 LEU CA C 51.318 0.038 1 856 128 101 LEU CB C 44.633 0.048 1 857 128 101 LEU CG C 26.378 0.179 1 858 128 101 LEU CD1 C 25.567 0.102 1 859 128 101 LEU CD2 C 23.183 0.046 1 860 128 101 LEU N N 121.414 0.059 1 861 130 103 PRO HA H 4.128 0.003 1 862 130 103 PRO HB2 H 2.246 0.023 1 863 130 103 PRO HB3 H 1.950 0.000 1 864 130 103 PRO HG2 H 2.131 0.002 1 865 130 103 PRO HG3 H 1.874 0.002 1 866 130 103 PRO C C 176.058 0.000 1 867 130 103 PRO CA C 64.456 0.035 1 868 130 103 PRO CB C 31.732 0.141 1 869 130 103 PRO CG C 28.269 0.067 1 870 131 104 VAL H H 7.672 0.008 1 871 131 104 VAL HA H 4.410 0.002 1 872 131 104 VAL HB H 2.239 0.005 1 873 131 104 VAL HG1 H 0.977 0.002 1 874 131 104 VAL HG2 H 0.940 0.005 1 875 131 104 VAL C C 175.493 0.000 1 876 131 104 VAL CA C 61.162 0.031 1 877 131 104 VAL CB C 34.184 0.058 1 878 131 104 VAL CG1 C 20.642 0.164 1 879 131 104 VAL CG2 C 20.535 0.077 1 880 131 104 VAL N N 122.836 0.118 1 881 133 106 GLY HA2 H 3.793 0.035 1 882 133 106 GLY HA3 H 3.746 0.000 1 883 133 106 GLY C C 174.391 0.000 1 884 133 106 GLY CA C 44.930 0.032 1 885 134 107 PHE H H 8.187 0.004 1 886 134 107 PHE HA H 4.669 0.004 1 887 134 107 PHE HB2 H 3.264 0.009 1 888 134 107 PHE HB3 H 3.062 0.004 1 889 134 107 PHE C C 177.157 0.008 1 890 134 107 PHE CA C 57.918 0.030 1 891 134 107 PHE CB C 41.075 0.013 1 892 134 107 PHE N N 119.929 0.048 1 893 135 108 LYS H H 8.885 0.007 1 894 135 108 LYS HA H 4.409 0.003 1 895 135 108 LYS HB2 H 1.793 0.002 1 896 135 108 LYS HG2 H 1.609 0.002 1 897 135 108 LYS HG3 H 1.441 0.001 1 898 135 108 LYS HD2 H 1.625 0.002 1 899 135 108 LYS HE2 H 3.021 0.002 1 900 135 108 LYS C C 175.521 0.005 1 901 135 108 LYS CA C 55.269 0.075 1 902 135 108 LYS CB C 32.213 0.041 1 903 135 108 LYS CG C 25.973 0.028 1 904 135 108 LYS CD C 29.081 0.105 1 905 135 108 LYS CE C 42.418 0.102 1 906 135 108 LYS N N 121.185 0.048 1 907 136 109 ASP H H 8.018 0.006 1 908 136 109 ASP HA H 4.164 0.017 1 909 136 109 ASP HB2 H 2.338 0.003 1 910 136 109 ASP HB3 H 2.283 0.003 1 911 136 109 ASP C C 174.991 0.009 1 912 136 109 ASP CA C 57.798 0.045 1 913 136 109 ASP CB C 42.109 0.049 1 914 136 109 ASP N N 120.966 0.131 1 915 137 110 ARG H H 8.265 0.006 1 916 137 110 ARG HA H 5.377 0.008 1 917 137 110 ARG HB2 H 1.307 0.000 1 918 137 110 ARG C C 174.270 0.032 1 919 137 110 ARG CA C 54.815 0.030 1 920 137 110 ARG CB C 36.290 0.076 1 921 137 110 ARG CG C 27.114 0.000 1 922 137 110 ARG CD C 44.010 0.000 1 923 137 110 ARG N N 117.819 0.057 1 924 138 111 LEU H H 8.824 0.011 1 925 138 111 LEU HA H 4.502 0.007 1 926 138 111 LEU HB2 H 1.583 0.003 1 927 138 111 LEU HB3 H 1.211 0.001 1 928 138 111 LEU C C 173.713 0.009 1 929 138 111 LEU CA C 54.298 0.062 1 930 138 111 LEU CB C 44.700 0.019 1 931 138 111 LEU N N 124.737 0.048 1 932 139 112 VAL H H 8.931 0.009 1 933 139 112 VAL HA H 4.335 0.008 1 934 139 112 VAL HB H 0.348 0.003 1 935 139 112 VAL HG1 H 0.412 0.000 1 936 139 112 VAL HG2 H 0.348 0.001 1 937 139 112 VAL C C 173.205 0.017 1 938 139 112 VAL CA C 61.054 0.040 1 939 139 112 VAL CB C 32.278 0.026 1 940 139 112 VAL CG1 C 22.850 0.022 1 941 139 112 VAL CG2 C 20.968 0.032 1 942 139 112 VAL N N 128.337 0.131 1 943 140 113 VAL H H 8.812 0.003 1 944 140 113 VAL HA H 4.322 0.004 1 945 140 113 VAL HB H 1.972 0.004 1 946 140 113 VAL HG1 H 0.505 0.001 1 947 140 113 VAL HG2 H 0.532 0.001 1 948 140 113 VAL C C 173.477 0.004 1 949 140 113 VAL CA C 60.514 0.083 1 950 140 113 VAL CB C 33.545 0.038 1 951 140 113 VAL CG1 C 20.874 0.020 1 952 140 113 VAL CG2 C 19.171 0.023 1 953 140 113 VAL N N 124.838 0.060 1 954 141 114 ASP H H 9.021 0.011 1 955 141 114 ASP HA H 5.521 0.010 1 956 141 114 ASP HB2 H 2.623 0.005 1 957 141 114 ASP HB3 H 2.143 0.005 1 958 141 114 ASP C C 175.414 0.015 1 959 141 114 ASP CA C 53.141 0.027 1 960 141 114 ASP CB C 43.425 0.018 1 961 141 114 ASP N N 127.251 0.100 1 962 142 115 LEU H H 8.776 0.010 1 963 142 115 LEU HA H 4.306 0.006 1 964 142 115 LEU HB2 H 1.473 0.006 1 965 142 115 LEU HB3 H 0.854 0.007 1 966 142 115 LEU HG H 0.691 0.002 1 967 142 115 LEU HD1 H 0.630 0.004 1 968 142 115 LEU C C 172.483 0.005 1 969 142 115 LEU CA C 53.532 0.074 1 970 142 115 LEU CB C 41.584 0.048 1 971 142 115 LEU CG C 27.052 0.139 1 972 142 115 LEU CD1 C 24.094 0.047 1 973 142 115 LEU N N 122.683 0.127 1 974 143 116 TYR H H 7.895 0.029 1 975 143 116 TYR C C 174.442 0.000 1 976 143 116 TYR CA C 55.611 0.000 1 977 143 116 TYR N N 118.607 0.091 1 978 144 117 PRO HA H 4.920 0.009 1 979 144 117 PRO HB2 H 2.610 0.004 1 980 144 117 PRO HB3 H 2.151 0.011 1 981 144 117 PRO HG2 H 2.412 0.005 1 982 144 117 PRO HD2 H 4.088 0.020 1 983 144 117 PRO HD3 H 4.073 0.007 1 984 144 117 PRO C C 176.934 0.000 1 985 144 117 PRO CA C 63.165 0.064 1 986 144 117 PRO CB C 32.032 0.056 1 987 144 117 PRO CG C 27.781 0.061 1 988 144 117 PRO CD C 50.613 0.064 1 989 145 118 HIS H H 8.046 0.004 1 990 145 118 HIS HA H 4.359 0.006 1 991 145 118 HIS HB2 H 3.775 0.000 1 992 145 118 HIS HB3 H 2.888 0.000 1 993 145 118 HIS C C 176.024 0.012 1 994 145 118 HIS CA C 57.735 0.029 1 995 145 118 HIS CB C 31.780 0.047 1 996 145 118 HIS N N 120.898 0.183 1 997 146 119 GLY H H 8.401 0.001 1 998 146 119 GLY HA2 H 3.913 0.006 1 999 146 119 GLY HA3 H 3.842 0.013 1 1000 146 119 GLY C C 174.090 0.000 1 1001 146 119 GLY CA C 45.413 0.023 1 1002 146 119 GLY N N 111.346 0.064 1 1003 147 120 MET H H 8.114 0.002 1 1004 147 120 MET HA H 4.462 0.006 1 1005 147 120 MET HB2 H 2.101 0.002 1 1006 147 120 MET HB3 H 2.014 0.006 1 1007 147 120 MET C C 175.660 0.024 1 1008 147 120 MET CA C 55.541 0.053 1 1009 147 120 MET CB C 33.012 0.107 1 1010 147 120 MET N N 119.822 0.086 1 1011 148 121 ASP H H 8.386 0.002 1 1012 148 121 ASP HA H 4.490 0.014 1 1013 148 121 ASP HB2 H 2.603 0.025 1 1014 148 121 ASP HB3 H 2.532 0.025 1 1015 148 121 ASP C C 175.678 0.013 1 1016 148 121 ASP CA C 54.223 0.027 1 1017 148 121 ASP CB C 41.225 0.068 1 1018 148 121 ASP N N 121.627 0.056 1 1019 149 122 ALA H H 8.080 0.011 1 1020 149 122 ALA HA H 4.187 0.010 1 1021 149 122 ALA HB H 1.275 0.009 1 1022 149 122 ALA C C 177.250 0.000 1 1023 149 122 ALA CA C 52.437 0.042 1 1024 149 122 ALA CB C 19.526 0.073 1 1025 149 122 ALA N N 124.214 0.096 1 1026 150 123 ASP H H 8.197 0.006 1 1027 150 123 ASP HA H 4.569 0.013 1 1028 150 123 ASP HB2 H 2.624 0.036 1 1029 150 123 ASP HB3 H 2.540 0.024 1 1030 150 123 ASP C C 175.726 0.001 1 1031 150 123 ASP CA C 54.273 0.030 1 1032 150 123 ASP CB C 41.386 0.023 1 1033 150 123 ASP N N 119.545 0.060 1 1034 151 124 ASP H H 8.113 0.012 1 1035 151 124 ASP HA H 4.821 0.002 1 1036 151 124 ASP HB2 H 2.687 0.000 1 1037 151 124 ASP HB3 H 2.467 0.000 1 1038 151 124 ASP C C 174.278 0.000 1 1039 151 124 ASP CA C 52.732 0.036 1 1040 151 124 ASP CB C 40.949 0.011 1 1041 151 124 ASP N N 121.697 0.132 1 1042 152 125 PRO HA H 4.430 0.000 1 1043 152 125 PRO HB2 H 2.282 0.003 1 1044 152 125 PRO HB3 H 1.988 0.002 1 1045 152 125 PRO C C 176.232 0.000 1 1046 152 125 PRO CA C 63.420 0.045 1 1047 152 125 PRO CB C 31.957 0.005 1 1048 153 126 MET H H 7.966 0.019 1 1049 153 126 MET HA H 4.221 0.020 1 1050 153 126 MET HB2 H 2.082 0.000 1 1051 153 126 MET HB3 H 1.965 0.010 1 1052 153 126 MET HG2 H 2.549 0.000 1 1053 153 126 MET C C 178.715 0.000 1 1054 153 126 MET CA C 57.328 0.007 1 1055 153 126 MET CB C 34.043 0.042 1 1056 153 126 MET N N 125.780 0.146 1 1057 154 127 MET HA H 4.515 0.000 1 1058 154 127 MET HB2 H 2.623 0.000 1 1059 154 127 MET HB3 H 2.514 0.000 1 1060 154 127 MET C C 175.379 0.000 1 1061 154 127 MET CA C 55.684 0.000 1 1062 154 127 MET CB C 30.934 0.000 1 1063 155 128 ALA H H 7.930 0.003 1 1064 155 128 ALA HA H 4.291 0.047 1 1065 155 128 ALA HB H 1.351 0.000 1 1066 155 128 ALA C C 176.295 0.000 1 1067 155 128 ALA CA C 52.355 0.013 1 1068 155 128 ALA CB C 19.296 0.020 1 1069 155 128 ALA N N 125.056 0.105 1 1070 156 129 LEU H H 7.656 0.005 1 1071 156 129 LEU HA H 4.148 0.000 1 1072 156 129 LEU HB2 H 1.568 0.004 1 1073 156 129 LEU C C 182.490 0.000 1 1074 156 129 LEU CA C 56.793 0.007 1 1075 156 129 LEU CB C 43.522 0.001 1 1076 156 129 LEU N N 127.309 0.062 1 stop_ save_