data_18802 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure, phosphorylation and U2AF65 binding of the Nterminal domain of splicing factor 1 during 3 splice site recognition ; _BMRB_accession_number 18802 _BMRB_flat_file_name bmr18802.str _Entry_type original _Submission_date 2012-10-22 _Accession_date 2012-10-22 _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 Madl Tobias . . 2 Sattler Michael . . 3 Zhang Yun . . 4 Bagdiul Ivona . . 5 Kern Thomas . . 6 Kang Hyun-Seo . . 7 Zou Peijian . . 8 Maeusbacher Nina . . 9 Sieber Stephan A. . 10 Kraemer Angela . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 739 "13C chemical shifts" 553 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-28 original author . stop_ _Original_release_date 2013-01-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23175611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yun . . 2 Madl Tobias . . 3 Bagdiul Ivona . . 4 Kern Thomas . . 5 Kang Hyun-Seo . . 6 Zou Peijian . . 7 Maeusbacher Nina . . 8 Sieber Stephan . . 9 Kraemer Angela . . 10 Sattler Michael . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 41 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1343 _Page_last 1354 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SF1N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SF1N $SF1N 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_SF1N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13821.896 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GAMEQKTVIPGMPTVIPPGL TREQERAYIVQLQIEDLTRK LRTGDLGIPPNPEDRSPSPE PIYNSEGKRLNTREFRTRKK LEEERHNLITEMVALNPDFK PPADYKPPATRVSDKVMIPQ D ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 25 GLY 2 26 ALA 3 27 MET 4 28 GLU 5 29 GLN 6 30 LYS 7 31 THR 8 32 VAL 9 33 ILE 10 34 PRO 11 35 GLY 12 36 MET 13 37 PRO 14 38 THR 15 39 VAL 16 40 ILE 17 41 PRO 18 42 PRO 19 43 GLY 20 44 LEU 21 45 THR 22 46 ARG 23 47 GLU 24 48 GLN 25 49 GLU 26 50 ARG 27 51 ALA 28 52 TYR 29 53 ILE 30 54 VAL 31 55 GLN 32 56 LEU 33 57 GLN 34 58 ILE 35 59 GLU 36 60 ASP 37 61 LEU 38 62 THR 39 63 ARG 40 64 LYS 41 65 LEU 42 66 ARG 43 67 THR 44 68 GLY 45 69 ASP 46 70 LEU 47 71 GLY 48 72 ILE 49 73 PRO 50 74 PRO 51 75 ASN 52 76 PRO 53 77 GLU 54 78 ASP 55 79 ARG 56 80 SER 57 81 PRO 58 82 SER 59 83 PRO 60 84 GLU 61 85 PRO 62 86 ILE 63 87 TYR 64 88 ASN 65 89 SER 66 90 GLU 67 91 GLY 68 92 LYS 69 93 ARG 70 94 LEU 71 95 ASN 72 96 THR 73 97 ARG 74 98 GLU 75 99 PHE 76 100 ARG 77 101 THR 78 102 ARG 79 103 LYS 80 104 LYS 81 105 LEU 82 106 GLU 83 107 GLU 84 108 GLU 85 109 ARG 86 110 HIS 87 111 ASN 88 112 LEU 89 113 ILE 90 114 THR 91 115 GLU 92 116 MET 93 117 VAL 94 118 ALA 95 119 LEU 96 120 ASN 97 121 PRO 98 122 ASP 99 123 PHE 100 124 LYS 101 125 PRO 102 126 PRO 103 127 ALA 104 128 ASP 105 129 TYR 106 130 LYS 107 131 PRO 108 132 PRO 109 133 ALA 110 134 THR 111 135 ARG 112 136 VAL 113 137 SER 114 138 ASP 115 139 LYS 116 140 VAL 117 141 MET 118 142 ILE 119 143 PRO 120 144 GLN 121 145 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 18808 entity_1 99.17 145 98.33 98.33 9.86e-78 PDB 2M09 "Structure, Phosphorylation And U2af65 Binding Of The Nterminal Domain Of Splicing Factor 1 During 3 Splice Site Recognition" 100.00 121 100.00 100.00 5.01e-80 PDB 2M0G "Structure, Phosphorylation And U2af65 Binding Of The Nterminal Domain Of Splicing Factor 1 During 3 Splice Site Recognition" 99.17 145 98.33 98.33 9.86e-78 PDB 4FXX "Structure Of Sf1 Coiled-coil Domain" 89.26 112 98.15 98.15 2.64e-68 DBJ BAA05116 "ZFM1 protein alternatively spliced product [Homo sapiens]" 98.35 548 100.00 100.00 4.43e-74 DBJ BAA05117 "ZFM1 protein [Homo sapiens]" 98.35 623 100.00 100.00 1.15e-73 DBJ BAE01434 "unnamed protein product [Macaca fascicularis]" 98.35 419 100.00 100.00 1.29e-75 DBJ BAE26935 "unnamed protein product [Mus musculus]" 98.35 639 99.16 99.16 7.36e-73 DBJ BAE27661 "unnamed protein product [Mus musculus]" 98.35 639 99.16 99.16 8.01e-73 EMBL CAA03883 "splicing factor SF1 [Homo sapiens]" 99.17 295 99.17 99.17 1.65e-77 EMBL CAA59797 "CW17R [Mus musculus]" 98.35 548 99.16 99.16 4.26e-73 EMBL CAA70018 "SF1-Hl1 isoform [Homo sapiens]" 98.35 639 100.00 100.00 8.98e-74 EMBL CAA70019 "SF1-Bo isoform [Homo sapiens]" 98.35 638 100.00 100.00 1.08e-73 EMBL CAA73359 "CW17 [Mus musculus]" 98.35 653 99.16 99.16 1.67e-72 GB AAB03514 "transcription factor ZFM1 [Homo sapiens]" 98.35 571 100.00 100.00 1.94e-74 GB AAB04033 "transcription factor ZFM1 [Homo sapiens]" 98.35 639 100.00 100.00 1.07e-73 GB AAH08080 "Splicing factor 1 [Homo sapiens]" 98.35 548 100.00 100.00 5.20e-74 GB AAH08724 "Splicing factor 1 [Homo sapiens]" 98.35 548 100.00 100.00 5.20e-74 GB AAH09091 "Sf1 protein [Mus musculus]" 98.35 639 99.16 99.16 7.92e-73 PIR S52735 "CW17R protein - mouse" 98.35 548 99.16 99.16 4.26e-73 REF NP_001011340 "splicing factor 1 [Xenopus (Silurana) tropicalis]" 97.52 571 97.46 99.15 9.66e-72 REF NP_001075083 "splicing factor 1 [Bos taurus]" 98.35 639 100.00 100.00 8.98e-74 REF NP_001104261 "splicing factor 1 isoform 1 [Mus musculus]" 98.35 639 99.16 99.16 8.01e-73 REF NP_001104263 "splicing factor 1 isoform 1 [Rattus norvegicus]" 98.35 639 99.16 99.16 8.01e-73 REF NP_001162562 "splicing factor 1 [Papio anubis]" 98.35 638 100.00 100.00 1.08e-73 SP Q15637 "RecName: Full=Splicing factor 1; AltName: Full=Mammalian branch point-binding protein; Short=BBP; Short=mBBP; AltName: Full=Tra" 98.35 639 100.00 100.00 8.98e-74 SP Q64213 "RecName: Full=Splicing factor 1; AltName: Full=CW17; AltName: Full=Mammalian branch point-binding protein; Short=BBP; Short=mBB" 98.35 653 99.16 99.16 1.30e-72 TPG DAA13585 "TPA: splicing factor 1 [Bos taurus]" 98.35 639 100.00 100.00 8.98e-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 $SF1N Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SF1N 'recombinant technology' . Escherichia coli BL21(DE3) petM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM sodium phosphate (pH 6.5), 50 mM NaCl, 0.1% sodium azide, 1mM DTT and 1 mM EDTA ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SF1N . uM 100 600 [U-15N] $SF1N . uM 100 600 '[U-13C; U-15N]' $SF1N . uM 100 600 '[U-13C; U-15N; U-2H]' 'sodium phosphate' 20 mM . . 'natural abundance' NaCl 50 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium azide' 0.1 % . . 'natural abundance' EDTA 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SF1N _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.812 0.001 1 2 1 1 GLY HA3 H 3.812 0.001 1 3 1 1 GLY C C 175.917 0.200 1 4 1 1 GLY CA C 43.380 0.001 1 5 2 2 ALA H H 8.498 0.001 1 6 2 2 ALA HA H 4.292 0.020 1 7 2 2 ALA HB H 1.360 0.020 1 8 2 2 ALA C C 177.101 0.200 1 9 2 2 ALA CA C 52.921 0.200 1 10 2 2 ALA CB C 19.426 0.200 1 11 2 2 ALA N N 124.085 0.200 1 12 3 3 MET H H 8.441 0.005 1 13 3 3 MET HA H 4.391 0.012 1 14 3 3 MET HB2 H 1.986 0.005 2 15 3 3 MET HB3 H 2.041 0.015 2 16 3 3 MET HG2 H 2.508 0.020 2 17 3 3 MET HG3 H 2.564 0.013 2 18 3 3 MET C C 176.296 0.200 1 19 3 3 MET CA C 55.834 0.001 1 20 3 3 MET CB C 32.663 0.200 1 21 3 3 MET CG C 32.047 0.200 1 22 3 3 MET N N 119.630 0.113 1 23 4 4 GLU H H 8.336 0.020 1 24 4 4 GLU HA H 4.214 0.002 1 25 4 4 GLU HB2 H 1.931 0.020 1 26 4 4 GLU HB3 H 1.931 0.020 1 27 4 4 GLU HG2 H 2.198 0.020 1 28 4 4 GLU HG3 H 2.198 0.020 1 29 4 4 GLU C C 176.310 0.200 1 30 4 4 GLU CA C 56.819 0.052 1 31 4 4 GLU CB C 30.252 0.200 1 32 4 4 GLU N N 122.376 0.031 1 33 5 5 GLN H H 8.347 0.020 1 34 5 5 GLN HA H 4.291 0.001 1 35 5 5 GLN HB2 H 1.927 0.020 2 36 5 5 GLN HB3 H 2.054 0.020 2 37 5 5 GLN HG2 H 2.318 0.020 1 38 5 5 GLN HG3 H 2.318 0.020 1 39 5 5 GLN HE21 H 6.779 0.020 2 40 5 5 GLN HE22 H 7.456 0.020 2 41 5 5 GLN C C 175.765 0.200 1 42 5 5 GLN CA C 55.839 0.044 1 43 5 5 GLN CB C 29.559 0.200 1 44 5 5 GLN CG C 33.897 0.200 1 45 5 5 GLN CD C 180.447 0.200 1 46 5 5 GLN N N 122.010 0.053 1 47 5 5 GLN NE2 N 112.257 0.200 1 48 6 6 LYS H H 8.327 0.038 1 49 6 6 LYS HA H 4.336 0.006 1 50 6 6 LYS HB2 H 1.707 0.004 2 51 6 6 LYS HB3 H 1.785 0.010 2 52 6 6 LYS HG2 H 1.363 0.020 1 53 6 6 LYS HG3 H 1.363 0.020 1 54 6 6 LYS HD2 H 1.625 0.001 1 55 6 6 LYS HD3 H 1.625 0.001 1 56 6 6 LYS HE2 H 2.939 0.035 1 57 6 6 LYS HE3 H 2.939 0.035 1 58 6 6 LYS C C 176.474 0.200 1 59 6 6 LYS CA C 56.391 0.209 1 60 6 6 LYS CB C 32.993 0.094 1 61 6 6 LYS CG C 24.869 0.200 1 62 6 6 LYS CD C 29.070 0.012 1 63 6 6 LYS CE C 42.125 0.200 1 64 6 6 LYS N N 123.090 0.038 1 65 7 7 THR H H 8.160 0.008 1 66 7 7 THR HA H 4.273 0.003 1 67 7 7 THR HB H 4.073 0.020 1 68 7 7 THR HG2 H 1.125 0.009 1 69 7 7 THR C C 174.071 0.200 1 70 7 7 THR CA C 62.103 0.060 1 71 7 7 THR CB C 69.899 0.200 1 72 7 7 THR CG2 C 21.757 0.200 1 73 7 7 THR N N 116.800 0.061 1 74 8 8 VAL H H 8.192 0.005 1 75 8 8 VAL HA H 4.066 0.003 1 76 8 8 VAL HB H 1.970 0.020 1 77 8 8 VAL HG1 H 0.807 0.020 2 78 8 8 VAL HG2 H 0.865 0.020 2 79 8 8 VAL C C 175.573 0.200 1 80 8 8 VAL CA C 62.344 0.144 1 81 8 8 VAL CB C 32.912 0.200 1 82 8 8 VAL CG1 C 21.065 0.200 2 83 8 8 VAL CG2 C 21.007 0.001 2 84 8 8 VAL N N 124.108 0.042 1 85 9 9 ILE H H 8.275 0.020 1 86 9 9 ILE HA H 4.424 0.013 1 87 9 9 ILE HB H 1.805 0.009 1 88 9 9 ILE HG12 H 1.113 0.006 2 89 9 9 ILE HG13 H 1.442 0.005 2 90 9 9 ILE HG2 H 0.889 0.005 1 91 9 9 ILE HD1 H 0.802 0.007 1 92 9 9 ILE C C 174.335 0.200 1 93 9 9 ILE CA C 58.394 0.021 1 94 9 9 ILE CB C 38.799 0.200 1 95 9 9 ILE CG1 C 27.022 0.096 1 96 9 9 ILE CG2 C 17.166 0.200 1 97 9 9 ILE CD1 C 12.755 0.200 1 98 9 9 ILE N N 127.371 0.127 1 99 10 10 PRO HA H 4.303 0.012 1 100 10 10 PRO HB2 H 1.873 0.005 2 101 10 10 PRO HB3 H 2.244 0.004 2 102 10 10 PRO HG2 H 1.929 0.002 2 103 10 10 PRO HG3 H 2.020 0.011 2 104 10 10 PRO HD2 H 3.646 0.015 2 105 10 10 PRO HD3 H 3.873 0.013 2 106 10 10 PRO C C 177.261 0.200 1 107 10 10 PRO CA C 63.672 0.167 1 108 10 10 PRO CB C 32.177 0.012 1 109 10 10 PRO CG C 27.520 0.007 1 110 10 10 PRO CD C 51.222 0.109 1 111 11 11 GLY H H 8.376 0.005 1 112 11 11 GLY HA2 H 3.826 0.020 2 113 11 11 GLY HA3 H 3.913 0.020 2 114 11 11 GLY C C 173.906 0.200 1 115 11 11 GLY CA C 45.270 0.200 1 116 11 11 GLY N N 109.540 0.132 1 117 12 12 MET H H 7.986 0.006 1 118 12 12 MET HA H 4.780 0.005 1 119 12 12 MET HB2 H 1.933 0.005 2 120 12 12 MET HB3 H 2.035 0.001 2 121 12 12 MET HG2 H 2.503 0.020 2 122 12 12 MET HG3 H 2.572 0.020 2 123 12 12 MET C C 174.235 0.200 1 124 12 12 MET CA C 53.258 0.013 1 125 12 12 MET CB C 32.734 0.200 1 126 12 12 MET CG C 32.172 0.200 1 127 12 12 MET N N 120.834 0.130 1 128 13 13 PRO HA H 4.462 0.003 1 129 13 13 PRO HB2 H 1.889 0.020 2 130 13 13 PRO HB3 H 2.256 0.020 2 131 13 13 PRO HG2 H 1.974 0.002 1 132 13 13 PRO HG3 H 1.974 0.002 1 133 13 13 PRO HD2 H 3.662 0.002 2 134 13 13 PRO HD3 H 3.806 0.001 2 135 13 13 PRO C C 176.736 0.200 1 136 13 13 PRO CA C 63.258 0.001 1 137 13 13 PRO CB C 32.200 0.068 1 138 13 13 PRO CG C 27.460 0.001 1 139 13 13 PRO CD C 50.756 0.047 1 140 14 14 THR H H 8.189 0.020 1 141 14 14 THR HA H 4.226 0.001 1 142 14 14 THR HB H 4.092 0.016 1 143 14 14 THR HG2 H 1.177 0.020 1 144 14 14 THR C C 174.164 0.200 1 145 14 14 THR CA C 62.462 0.200 1 146 14 14 THR CB C 69.874 0.200 1 147 14 14 THR CG2 C 21.909 0.001 1 148 14 14 THR N N 115.642 0.017 1 149 15 15 VAL H H 8.036 0.020 1 150 15 15 VAL HA H 4.079 0.020 1 151 15 15 VAL HB H 1.948 0.003 1 152 15 15 VAL HG1 H 0.814 0.020 2 153 15 15 VAL HG2 H 0.867 0.003 2 154 15 15 VAL C C 175.177 0.200 1 155 15 15 VAL CA C 61.991 0.200 1 156 15 15 VAL CB C 32.898 0.200 1 157 15 15 VAL CG1 C 21.103 0.200 2 158 15 15 VAL CG2 C 21.346 0.200 2 159 15 15 VAL N N 123.700 0.052 1 160 16 16 ILE H H 8.236 0.005 1 161 16 16 ILE HA H 4.177 0.002 1 162 16 16 ILE HB H 1.715 0.002 1 163 16 16 ILE HG12 H 1.104 0.018 2 164 16 16 ILE HG13 H 1.452 0.015 2 165 16 16 ILE HG2 H 0.802 0.037 1 166 16 16 ILE HD1 H 0.792 0.005 1 167 16 16 ILE C C 173.894 0.200 1 168 16 16 ILE CA C 57.911 0.010 1 169 16 16 ILE CB C 38.633 0.200 1 170 16 16 ILE CG1 C 27.383 0.071 1 171 16 16 ILE CG2 C 16.961 0.200 1 172 16 16 ILE CD1 C 12.568 0.200 1 173 16 16 ILE N N 127.780 0.200 1 174 17 17 PRO HA H 4.491 0.008 1 175 17 17 PRO HB2 H 2.251 0.020 2 176 17 17 PRO HB3 H 1.666 0.020 2 177 17 17 PRO HG2 H 1.751 0.001 1 178 17 17 PRO HG3 H 1.751 0.001 1 179 17 17 PRO HD2 H 2.882 0.002 2 180 17 17 PRO HD3 H 3.470 0.003 2 181 17 17 PRO CA C 61.624 0.024 1 182 17 17 PRO CB C 31.102 0.200 1 183 17 17 PRO CG C 27.414 0.200 1 184 17 17 PRO CD C 50.868 0.082 1 185 18 18 PRO HA H 4.255 0.020 1 186 18 18 PRO HB2 H 1.853 0.020 2 187 18 18 PRO HB3 H 2.198 0.020 2 188 18 18 PRO HG2 H 1.907 0.020 1 189 18 18 PRO HG3 H 1.907 0.020 1 190 18 18 PRO HD2 H 3.554 0.001 2 191 18 18 PRO HD3 H 3.688 0.003 2 192 18 18 PRO C C 177.721 0.200 1 193 18 18 PRO CA C 62.800 0.200 1 194 18 18 PRO CB C 32.355 0.200 1 195 18 18 PRO CG C 27.299 0.200 1 196 18 18 PRO CD C 50.436 0.108 1 197 19 19 GLY H H 8.321 0.026 1 198 19 19 GLY HA2 H 3.909 0.005 2 199 19 19 GLY HA3 H 3.732 0.003 2 200 19 19 GLY C C 174.642 0.200 1 201 19 19 GLY CA C 45.718 0.200 1 202 19 19 GLY N N 107.305 0.049 1 203 20 20 LEU H H 8.043 0.031 1 204 20 20 LEU HA H 4.529 0.011 1 205 20 20 LEU HB2 H 1.537 0.010 2 206 20 20 LEU HB3 H 1.731 0.020 2 207 20 20 LEU HG H 1.546 0.020 1 208 20 20 LEU HD1 H 0.598 0.009 2 209 20 20 LEU HD2 H 0.663 0.020 2 210 20 20 LEU C C 178.580 0.200 1 211 20 20 LEU CA C 54.550 0.200 1 212 20 20 LEU CB C 42.579 0.005 1 213 20 20 LEU CG C 26.624 0.200 1 214 20 20 LEU CD1 C 25.602 0.025 2 215 20 20 LEU CD2 C 22.331 0.006 2 216 20 20 LEU N N 120.897 0.081 1 217 21 21 THR H H 8.427 0.020 1 218 21 21 THR HA H 4.386 0.001 1 219 21 21 THR HB H 4.661 0.020 1 220 21 21 THR HG2 H 1.278 0.020 1 221 21 21 THR C C 175.377 0.200 1 222 21 21 THR CA C 61.188 0.025 1 223 21 21 THR CB C 71.043 0.200 1 224 21 21 THR CG2 C 21.678 0.200 1 225 21 21 THR N N 113.195 0.050 1 226 22 22 ARG H H 8.832 0.020 1 227 22 22 ARG HA H 4.037 0.014 1 228 22 22 ARG HB2 H 1.784 0.005 2 229 22 22 ARG HB3 H 1.869 0.005 2 230 22 22 ARG HG2 H 1.627 0.010 2 231 22 22 ARG HG3 H 1.719 0.021 2 232 22 22 ARG HD2 H 3.194 0.011 1 233 22 22 ARG HD3 H 3.194 0.011 1 234 22 22 ARG C C 179.309 0.200 1 235 22 22 ARG CA C 59.384 0.102 1 236 22 22 ARG CB C 29.816 0.046 1 237 22 22 ARG CG C 26.970 0.200 1 238 22 22 ARG CD C 43.341 0.173 1 239 22 22 ARG N N 121.322 0.062 1 240 23 23 GLU H H 8.754 0.008 1 241 23 23 GLU HA H 4.009 0.004 1 242 23 23 GLU HB2 H 2.016 0.005 2 243 23 23 GLU HB3 H 1.960 0.004 2 244 23 23 GLU HG2 H 2.220 0.002 2 245 23 23 GLU HG3 H 2.419 0.002 2 246 23 23 GLU C C 178.931 0.200 1 247 23 23 GLU CA C 60.276 0.058 1 248 23 23 GLU CB C 29.291 0.063 1 249 23 23 GLU CG C 37.424 0.024 1 250 23 23 GLU N N 119.109 0.039 1 251 24 24 GLN H H 7.711 0.010 1 252 24 24 GLN HA H 4.066 0.003 1 253 24 24 GLN HB2 H 1.973 0.020 2 254 24 24 GLN HB3 H 2.315 0.018 2 255 24 24 GLN HG2 H 2.436 0.006 1 256 24 24 GLN HG3 H 2.436 0.006 1 257 24 24 GLN HE21 H 6.735 0.020 2 258 24 24 GLN HE22 H 7.456 0.020 2 259 24 24 GLN C C 179.286 0.200 1 260 24 24 GLN CA C 58.215 0.033 1 261 24 24 GLN CB C 29.667 0.112 1 262 24 24 GLN CG C 34.459 0.044 1 263 24 24 GLN CD C 179.961 0.200 1 264 24 24 GLN N N 119.556 0.036 1 265 24 24 GLN NE2 N 110.750 0.282 1 266 25 25 GLU H H 8.730 0.020 1 267 25 25 GLU HA H 3.873 0.005 1 268 25 25 GLU HB2 H 2.094 0.020 2 269 25 25 GLU HB3 H 2.035 0.020 2 270 25 25 GLU HG2 H 2.079 0.005 2 271 25 25 GLU HG3 H 2.330 0.005 2 272 25 25 GLU C C 177.879 0.200 1 273 25 25 GLU CA C 59.958 0.055 1 274 25 25 GLU CB C 29.778 0.044 1 275 25 25 GLU CG C 37.303 0.053 1 276 25 25 GLU N N 122.227 0.072 1 277 26 26 ARG H H 7.906 0.009 1 278 26 26 ARG HA H 4.069 0.002 1 279 26 26 ARG HB2 H 1.902 0.003 2 280 26 26 ARG HB3 H 2.002 0.008 2 281 26 26 ARG HG2 H 1.750 0.001 2 282 26 26 ARG HG3 H 1.413 0.020 2 283 26 26 ARG HD2 H 3.202 0.007 2 284 26 26 ARG HD3 H 3.007 0.007 2 285 26 26 ARG C C 177.567 0.200 1 286 26 26 ARG CA C 58.226 0.045 1 287 26 26 ARG CB C 29.096 0.063 1 288 26 26 ARG CG C 26.400 0.200 1 289 26 26 ARG CD C 43.042 0.200 1 290 26 26 ARG N N 119.109 0.055 1 291 27 27 ALA H H 7.956 0.018 1 292 27 27 ALA HA H 3.804 0.002 1 293 27 27 ALA HB H 1.393 0.003 1 294 27 27 ALA C C 178.740 0.200 1 295 27 27 ALA CA C 55.235 0.030 1 296 27 27 ALA CB C 18.259 0.067 1 297 27 27 ALA N N 119.411 0.030 1 298 28 28 TYR H H 7.854 0.018 1 299 28 28 TYR HA H 4.058 0.005 1 300 28 28 TYR HB2 H 3.194 0.006 2 301 28 28 TYR HB3 H 3.083 0.006 2 302 28 28 TYR HD1 H 7.022 0.020 1 303 28 28 TYR HD2 H 7.022 0.020 1 304 28 28 TYR HE1 H 6.762 0.006 1 305 28 28 TYR HE2 H 6.762 0.006 1 306 28 28 TYR C C 177.367 0.200 1 307 28 28 TYR CA C 61.605 0.119 1 308 28 28 TYR CB C 38.709 0.188 1 309 28 28 TYR CD1 C 132.910 0.200 1 310 28 28 TYR CD2 C 132.910 0.200 1 311 28 28 TYR CE1 C 118.394 0.016 1 312 28 28 TYR CE2 C 118.394 0.016 1 313 28 28 TYR N N 119.160 0.078 1 314 29 29 ILE H H 7.809 0.016 1 315 29 29 ILE HA H 3.602 0.003 1 316 29 29 ILE HB H 2.018 0.006 1 317 29 29 ILE HG12 H 1.338 0.003 2 318 29 29 ILE HG13 H 1.758 0.008 2 319 29 29 ILE HG2 H 0.903 0.005 1 320 29 29 ILE HD1 H 0.876 0.012 1 321 29 29 ILE C C 178.711 0.200 1 322 29 29 ILE CA C 64.188 0.072 1 323 29 29 ILE CB C 38.314 0.040 1 324 29 29 ILE CG1 C 29.087 0.062 1 325 29 29 ILE CG2 C 17.509 0.137 1 326 29 29 ILE CD1 C 12.900 0.018 1 327 29 29 ILE N N 119.173 0.200 1 328 30 30 VAL H H 8.572 0.017 1 329 30 30 VAL HA H 3.474 0.005 1 330 30 30 VAL HB H 1.985 0.013 1 331 30 30 VAL HG1 H 0.826 0.020 2 332 30 30 VAL HG2 H 0.777 0.020 2 333 30 30 VAL C C 177.992 0.200 1 334 30 30 VAL CA C 66.995 0.065 1 335 30 30 VAL CB C 31.231 0.200 1 336 30 30 VAL CG1 C 23.423 0.200 2 337 30 30 VAL CG2 C 23.695 0.200 2 338 30 30 VAL N N 121.549 0.052 1 339 31 31 GLN H H 8.183 0.012 1 340 31 31 GLN HA H 3.701 0.004 1 341 31 31 GLN HB2 H 2.104 0.009 1 342 31 31 GLN HB3 H 2.104 0.009 1 343 31 31 GLN HG2 H 2.241 0.010 2 344 31 31 GLN HG3 H 2.421 0.004 2 345 31 31 GLN HE21 H 6.819 0.018 2 346 31 31 GLN HE22 H 7.408 0.005 2 347 31 31 GLN C C 178.604 0.200 1 348 31 31 GLN CA C 60.195 0.072 1 349 31 31 GLN CB C 28.142 0.074 1 350 31 31 GLN CG C 34.440 0.062 1 351 31 31 GLN CD C 179.945 0.200 1 352 31 31 GLN N N 119.997 0.041 1 353 31 31 GLN NE2 N 110.834 0.200 1 354 32 32 LEU H H 7.586 0.007 1 355 32 32 LEU HA H 3.946 0.004 1 356 32 32 LEU HB2 H 1.772 0.004 2 357 32 32 LEU HB3 H 1.447 0.005 2 358 32 32 LEU HG H 1.522 0.010 1 359 32 32 LEU HD1 H 0.694 0.006 2 360 32 32 LEU HD2 H 0.730 0.017 2 361 32 32 LEU C C 180.439 0.200 1 362 32 32 LEU CA C 58.235 0.073 1 363 32 32 LEU CB C 41.849 0.078 1 364 32 32 LEU CG C 26.815 0.081 1 365 32 32 LEU CD1 C 25.552 0.090 2 366 32 32 LEU CD2 C 23.279 0.008 2 367 32 32 LEU N N 119.605 0.040 1 368 33 33 GLN H H 8.046 0.007 1 369 33 33 GLN HA H 4.109 0.005 1 370 33 33 GLN HB2 H 2.013 0.007 2 371 33 33 GLN HB3 H 2.273 0.014 2 372 33 33 GLN HG2 H 2.274 0.020 2 373 33 33 GLN HG3 H 2.594 0.005 2 374 33 33 GLN HE21 H 6.580 0.006 2 375 33 33 GLN HE22 H 6.912 0.001 2 376 33 33 GLN C C 179.166 0.200 1 377 33 33 GLN CA C 59.390 0.045 1 378 33 33 GLN CB C 29.490 0.156 1 379 33 33 GLN CG C 34.855 0.046 1 380 33 33 GLN CD C 179.334 0.200 1 381 33 33 GLN N N 120.332 0.108 1 382 33 33 GLN NE2 N 108.422 0.200 1 383 34 34 ILE H H 8.778 0.020 1 384 34 34 ILE HA H 3.405 0.007 1 385 34 34 ILE HB H 1.977 0.006 1 386 34 34 ILE HG12 H 1.953 0.012 2 387 34 34 ILE HG13 H 0.657 0.017 2 388 34 34 ILE HG2 H 0.820 0.011 1 389 34 34 ILE HD1 H 0.511 0.020 1 390 34 34 ILE C C 179.368 0.200 1 391 34 34 ILE CA C 67.066 0.153 1 392 34 34 ILE CB C 38.256 0.089 1 393 34 34 ILE CG1 C 31.305 0.178 1 394 34 34 ILE CG2 C 17.440 0.038 1 395 34 34 ILE CD1 C 15.274 0.032 1 396 34 34 ILE N N 120.945 0.064 1 397 35 35 GLU H H 8.305 0.024 1 398 35 35 GLU HA H 4.047 0.007 1 399 35 35 GLU HB2 H 2.078 0.014 2 400 35 35 GLU HB3 H 2.176 0.007 2 401 35 35 GLU HG2 H 2.463 0.010 2 402 35 35 GLU HG3 H 2.288 0.006 2 403 35 35 GLU C C 178.901 0.200 1 404 35 35 GLU CA C 59.864 0.065 1 405 35 35 GLU CB C 29.536 0.121 1 406 35 35 GLU CG C 36.537 0.108 1 407 35 35 GLU N N 122.689 0.067 1 408 36 36 ASP H H 8.142 0.032 1 409 36 36 ASP HA H 4.437 0.010 1 410 36 36 ASP HB2 H 2.721 0.012 2 411 36 36 ASP HB3 H 2.760 0.009 2 412 36 36 ASP C C 178.312 0.200 1 413 36 36 ASP CA C 58.115 0.244 1 414 36 36 ASP CB C 42.248 0.119 1 415 36 36 ASP CG C 178.873 0.200 1 416 36 36 ASP N N 121.505 0.200 1 417 37 37 LEU H H 8.425 0.035 1 418 37 37 LEU HA H 3.925 0.008 1 419 37 37 LEU HB2 H 1.231 0.007 2 420 37 37 LEU HB3 H 1.838 0.010 2 421 37 37 LEU HG H 1.935 0.008 1 422 37 37 LEU HD1 H 0.817 0.006 2 423 37 37 LEU HD2 H 0.926 0.009 2 424 37 37 LEU C C 178.866 0.200 1 425 37 37 LEU CA C 58.302 0.163 1 426 37 37 LEU CB C 42.610 0.095 1 427 37 37 LEU CG C 27.448 0.119 1 428 37 37 LEU CD1 C 26.286 0.165 2 429 37 37 LEU CD2 C 23.996 0.044 2 430 37 37 LEU N N 118.666 0.105 1 431 38 38 THR H H 8.340 0.026 1 432 38 38 THR HA H 3.771 0.004 1 433 38 38 THR HB H 4.405 0.008 1 434 38 38 THR HG2 H 1.240 0.004 1 435 38 38 THR C C 175.988 0.200 1 436 38 38 THR CA C 67.649 0.069 1 437 38 38 THR CB C 68.848 0.166 1 438 38 38 THR CG2 C 21.239 0.200 1 439 38 38 THR N N 115.786 0.045 1 440 39 39 ARG H H 8.024 0.034 1 441 39 39 ARG HA H 3.989 0.019 1 442 39 39 ARG HB2 H 2.015 0.010 2 443 39 39 ARG HB3 H 2.068 0.015 2 444 39 39 ARG HG2 H 1.514 0.006 2 445 39 39 ARG HG3 H 1.744 0.005 2 446 39 39 ARG HD2 H 3.229 0.016 1 447 39 39 ARG HD3 H 3.229 0.016 1 448 39 39 ARG C C 179.715 0.200 1 449 39 39 ARG CA C 60.086 0.096 1 450 39 39 ARG CB C 29.811 0.139 1 451 39 39 ARG CG C 27.650 0.085 1 452 39 39 ARG CD C 43.360 0.065 1 453 39 39 ARG N N 122.111 0.149 1 454 40 40 LYS H H 8.130 0.019 1 455 40 40 LYS HA H 3.854 0.029 1 456 40 40 LYS HB2 H 1.753 0.006 2 457 40 40 LYS HB3 H 1.863 0.008 2 458 40 40 LYS HG2 H 1.662 0.012 2 459 40 40 LYS HG3 H 1.421 0.014 2 460 40 40 LYS HD2 H 1.520 0.015 1 461 40 40 LYS HD3 H 1.520 0.015 1 462 40 40 LYS HE2 H 2.891 0.009 1 463 40 40 LYS HE3 H 2.891 0.009 1 464 40 40 LYS C C 178.707 0.200 1 465 40 40 LYS CA C 60.555 0.200 1 466 40 40 LYS CB C 33.178 0.150 1 467 40 40 LYS CG C 26.330 0.074 1 468 40 40 LYS CD C 29.752 0.118 1 469 40 40 LYS CE C 42.169 0.200 1 470 40 40 LYS N N 120.824 0.122 1 471 41 41 LEU H H 8.108 0.013 1 472 41 41 LEU HA H 3.969 0.009 1 473 41 41 LEU HB2 H 1.494 0.003 2 474 41 41 LEU HB3 H 1.905 0.006 2 475 41 41 LEU HG H 1.701 0.004 1 476 41 41 LEU HD1 H 0.679 0.019 2 477 41 41 LEU HD2 H 0.958 0.005 2 478 41 41 LEU C C 179.023 0.200 1 479 41 41 LEU CA C 57.281 0.093 1 480 41 41 LEU CB C 42.390 0.100 1 481 41 41 LEU CG C 27.405 0.050 1 482 41 41 LEU CD1 C 24.967 0.042 2 483 41 41 LEU CD2 C 24.090 0.015 2 484 41 41 LEU N N 118.497 0.032 1 485 42 42 ARG H H 8.102 0.024 1 486 42 42 ARG HA H 4.214 0.014 1 487 42 42 ARG HB2 H 1.919 0.010 1 488 42 42 ARG HB3 H 1.919 0.010 1 489 42 42 ARG HG2 H 1.633 0.008 2 490 42 42 ARG HG3 H 1.780 0.009 2 491 42 42 ARG HD2 H 3.138 0.008 1 492 42 42 ARG HD3 H 3.138 0.008 1 493 42 42 ARG C C 178.064 0.200 1 494 42 42 ARG CA C 58.224 0.104 1 495 42 42 ARG CB C 30.623 0.144 1 496 42 42 ARG CG C 27.431 0.093 1 497 42 42 ARG CD C 43.499 0.035 1 498 42 42 ARG N N 119.000 0.065 1 499 43 43 THR H H 7.956 0.024 1 500 43 43 THR HA H 4.313 0.018 1 501 43 43 THR HB H 4.292 0.008 1 502 43 43 THR HG2 H 1.273 0.005 1 503 43 43 THR C C 175.834 0.200 1 504 43 43 THR CA C 62.681 0.036 1 505 43 43 THR CB C 70.768 0.018 1 506 43 43 THR CG2 C 21.557 0.008 1 507 43 43 THR N N 109.849 0.022 1 508 44 44 GLY H H 8.016 0.035 1 509 44 44 GLY HA2 H 3.694 0.009 2 510 44 44 GLY HA3 H 4.017 0.005 2 511 44 44 GLY C C 173.968 0.200 1 512 44 44 GLY CA C 46.030 0.050 1 513 44 44 GLY N N 110.673 0.048 1 514 45 45 ASP H H 8.048 0.027 1 515 45 45 ASP HA H 4.655 0.008 1 516 45 45 ASP HB2 H 2.537 0.004 2 517 45 45 ASP HB3 H 2.692 0.002 2 518 45 45 ASP C C 175.983 0.200 1 519 45 45 ASP CA C 53.855 0.200 1 520 45 45 ASP CB C 40.646 0.046 1 521 45 45 ASP N N 121.490 0.060 1 522 46 46 LEU H H 7.988 0.019 1 523 46 46 LEU HA H 4.139 0.011 1 524 46 46 LEU HB2 H 1.551 0.014 2 525 46 46 LEU HB3 H 1.715 0.008 2 526 46 46 LEU HG H 1.552 0.026 1 527 46 46 LEU HD1 H 0.869 0.009 2 528 46 46 LEU HD2 H 0.700 0.012 2 529 46 46 LEU C C 177.530 0.200 1 530 46 46 LEU CA C 55.280 0.025 1 531 46 46 LEU CB C 42.136 0.133 1 532 46 46 LEU CG C 27.026 0.121 1 533 46 46 LEU CD1 C 26.011 0.044 2 534 46 46 LEU CD2 C 23.070 0.063 2 535 46 46 LEU N N 120.838 0.076 1 536 47 47 GLY H H 8.341 0.020 1 537 47 47 GLY HA2 H 3.795 0.004 2 538 47 47 GLY HA3 H 3.868 0.005 2 539 47 47 GLY C C 173.936 0.200 1 540 47 47 GLY CA C 45.558 0.112 1 541 47 47 GLY N N 108.059 0.155 1 542 48 48 ILE H H 7.793 0.006 1 543 48 48 ILE HA H 4.394 0.020 1 544 48 48 ILE HB H 1.790 0.004 1 545 48 48 ILE HG12 H 1.051 0.013 2 546 48 48 ILE HG13 H 1.441 0.003 2 547 48 48 ILE HG2 H 0.887 0.009 1 548 48 48 ILE HD1 H 0.810 0.016 1 549 48 48 ILE C C 174.227 0.200 1 550 48 48 ILE CA C 58.539 0.050 1 551 48 48 ILE CB C 38.810 0.017 1 552 48 48 ILE CG1 C 27.097 0.065 1 553 48 48 ILE CG2 C 17.180 0.200 1 554 48 48 ILE CD1 C 12.942 0.171 1 555 48 48 ILE N N 121.037 0.052 1 556 49 49 PRO HA H 4.622 0.032 1 557 49 49 PRO HB2 H 2.295 0.008 2 558 49 49 PRO HB3 H 1.849 0.009 2 559 49 49 PRO HG2 H 1.946 0.016 2 560 49 49 PRO HG3 H 2.013 0.003 2 561 49 49 PRO HD2 H 3.603 0.012 2 562 49 49 PRO HD3 H 3.883 0.016 2 563 49 49 PRO CA C 61.640 0.200 1 564 49 49 PRO CB C 31.104 0.103 1 565 49 49 PRO CG C 27.450 0.200 1 566 49 49 PRO CD C 51.082 0.060 1 567 50 50 PRO HA H 4.372 0.011 1 568 50 50 PRO HB2 H 1.849 0.013 2 569 50 50 PRO HB3 H 2.226 0.018 2 570 50 50 PRO HG2 H 1.968 0.008 1 571 50 50 PRO HG3 H 1.968 0.008 1 572 50 50 PRO HD2 H 3.617 0.023 2 573 50 50 PRO HD3 H 3.748 0.007 2 574 50 50 PRO C C 176.423 0.200 1 575 50 50 PRO CA C 63.041 0.219 1 576 50 50 PRO CB C 32.030 0.095 1 577 50 50 PRO CG C 27.395 0.043 1 578 50 50 PRO CD C 50.595 0.097 1 579 51 51 ASN H H 8.422 0.005 1 580 51 51 ASN HA H 4.929 0.002 1 581 51 51 ASN HB2 H 2.671 0.004 2 582 51 51 ASN HB3 H 2.862 0.003 2 583 51 51 ASN HD21 H 6.936 0.001 2 584 51 51 ASN HD22 H 7.653 0.005 2 585 51 51 ASN C C 174.066 0.200 1 586 51 51 ASN CA C 51.151 0.086 1 587 51 51 ASN CB C 38.924 0.097 1 588 51 51 ASN CG C 177.156 0.200 1 589 51 51 ASN N N 119.550 0.123 1 590 51 51 ASN ND2 N 113.203 0.200 1 591 52 52 PRO HA H 4.293 0.006 1 592 52 52 PRO HB2 H 1.939 0.005 2 593 52 52 PRO HB3 H 2.261 0.012 2 594 52 52 PRO HG2 H 1.998 0.020 1 595 52 52 PRO HG3 H 1.998 0.020 1 596 52 52 PRO HD2 H 3.738 0.007 2 597 52 52 PRO HD3 H 3.796 0.008 2 598 52 52 PRO C C 177.322 0.200 1 599 52 52 PRO CA C 64.384 0.172 1 600 52 52 PRO CB C 32.236 0.065 1 601 52 52 PRO CG C 27.358 0.200 1 602 52 52 PRO CD C 50.840 0.030 1 603 53 53 GLU H H 8.426 0.009 1 604 53 53 GLU HA H 4.176 0.004 1 605 53 53 GLU HB2 H 1.879 0.002 2 606 53 53 GLU HB3 H 2.040 0.002 2 607 53 53 GLU HG2 H 2.209 0.008 1 608 53 53 GLU HG3 H 2.209 0.008 1 609 53 53 GLU C C 176.403 0.200 1 610 53 53 GLU CA C 56.977 0.052 1 611 53 53 GLU CB C 29.860 0.146 1 612 53 53 GLU CG C 36.629 0.200 1 613 53 53 GLU N N 118.523 0.035 1 614 54 54 ASP H H 7.941 0.020 1 615 54 54 ASP HA H 4.543 0.005 1 616 54 54 ASP HB2 H 2.715 0.020 2 617 54 54 ASP HB3 H 2.611 0.019 2 618 54 54 ASP C C 176.085 0.200 1 619 54 54 ASP CA C 54.544 0.029 1 620 54 54 ASP CB C 41.239 0.034 1 621 54 54 ASP CG C 179.982 0.200 1 622 54 54 ASP N N 120.581 0.200 1 623 55 55 ARG H H 8.066 0.021 1 624 55 55 ARG HA H 4.325 0.007 1 625 55 55 ARG HB2 H 1.702 0.007 2 626 55 55 ARG HB3 H 1.875 0.009 2 627 55 55 ARG HG2 H 1.552 0.019 2 628 55 55 ARG HG3 H 1.602 0.023 2 629 55 55 ARG HD2 H 3.139 0.010 1 630 55 55 ARG HD3 H 3.139 0.010 1 631 55 55 ARG C C 176.123 0.200 1 632 55 55 ARG CA C 55.927 0.129 1 633 55 55 ARG CB C 30.650 0.039 1 634 55 55 ARG CG C 27.200 0.051 1 635 55 55 ARG CD C 43.448 0.045 1 636 55 55 ARG N N 121.043 0.130 1 637 56 56 SER H H 8.281 0.020 1 638 56 56 SER HA H 4.672 0.024 1 639 56 56 SER HB2 H 3.793 0.020 2 640 56 56 SER HB3 H 3.837 0.020 2 641 56 56 SER C C 172.577 0.200 1 642 56 56 SER CA C 56.564 0.037 1 643 56 56 SER CB C 63.415 0.104 1 644 56 56 SER N N 118.338 0.073 1 645 57 57 PRO HA H 4.420 0.011 1 646 57 57 PRO HB2 H 1.885 0.002 2 647 57 57 PRO HB3 H 2.242 0.006 2 648 57 57 PRO HG2 H 1.960 0.003 1 649 57 57 PRO HG3 H 1.960 0.003 1 650 57 57 PRO HD2 H 3.663 0.016 2 651 57 57 PRO HD3 H 3.749 0.021 2 652 57 57 PRO C C 176.727 0.200 1 653 57 57 PRO CA C 63.263 0.200 1 654 57 57 PRO CB C 32.052 0.200 1 655 57 57 PRO CG C 27.326 0.031 1 656 57 57 PRO CD C 50.752 0.096 1 657 58 58 SER H H 8.280 0.004 1 658 58 58 SER HA H 4.693 0.001 1 659 58 58 SER HB2 H 3.792 0.003 1 660 58 58 SER HB3 H 3.792 0.003 1 661 58 58 SER C C 172.803 0.200 1 662 58 58 SER CA C 56.288 0.107 1 663 58 58 SER CB C 63.500 0.064 1 664 58 58 SER N N 117.341 0.103 1 665 59 59 PRO HA H 4.311 0.008 1 666 59 59 PRO HB2 H 1.662 0.003 2 667 59 59 PRO HB3 H 2.051 0.004 2 668 59 59 PRO HG2 H 1.988 0.004 1 669 59 59 PRO HG3 H 1.988 0.004 1 670 59 59 PRO HD2 H 3.647 0.004 2 671 59 59 PRO HD3 H 3.740 0.013 2 672 59 59 PRO C C 176.273 0.200 1 673 59 59 PRO CA C 63.115 0.082 1 674 59 59 PRO CB C 32.099 0.023 1 675 59 59 PRO CG C 27.324 0.200 1 676 59 59 PRO CD C 50.718 0.039 1 677 60 60 GLU H H 8.230 0.007 1 678 60 60 GLU HA H 4.493 0.005 1 679 60 60 GLU HB2 H 1.830 0.010 2 680 60 60 GLU HB3 H 1.981 0.004 2 681 60 60 GLU HG2 H 2.254 0.009 1 682 60 60 GLU HG3 H 2.254 0.009 1 683 60 60 GLU C C 174.546 0.200 1 684 60 60 GLU CA C 54.529 0.300 1 685 60 60 GLU CB C 29.938 0.103 1 686 60 60 GLU CG C 36.080 0.200 1 687 60 60 GLU N N 122.213 0.009 1 688 61 61 PRO HA H 4.415 0.005 1 689 61 61 PRO HB2 H 1.876 0.007 2 690 61 61 PRO HB3 H 2.220 0.028 2 691 61 61 PRO HG2 H 1.975 0.006 1 692 61 61 PRO HG3 H 1.975 0.006 1 693 61 61 PRO HD2 H 3.645 0.007 2 694 61 61 PRO HD3 H 3.750 0.008 2 695 61 61 PRO C C 176.024 0.200 1 696 61 61 PRO CA C 63.242 0.051 1 697 61 61 PRO CB C 32.189 0.123 1 698 61 61 PRO CG C 27.283 0.200 1 699 61 61 PRO CD C 50.623 0.190 1 700 62 62 ILE H H 7.980 0.007 1 701 62 62 ILE HA H 4.062 0.004 1 702 62 62 ILE HB H 1.636 0.003 1 703 62 62 ILE HG12 H 1.034 0.008 2 704 62 62 ILE HG13 H 1.333 0.003 2 705 62 62 ILE HG2 H 0.719 0.010 1 706 62 62 ILE HD1 H 0.755 0.009 1 707 62 62 ILE C C 175.419 0.200 1 708 62 62 ILE CA C 61.029 0.075 1 709 62 62 ILE CB C 39.258 0.038 1 710 62 62 ILE CG1 C 27.248 0.038 1 711 62 62 ILE CG2 C 17.721 0.031 1 712 62 62 ILE CD1 C 13.110 0.090 1 713 62 62 ILE N N 120.281 0.159 1 714 63 63 TYR H H 8.194 0.018 1 715 63 63 TYR HA H 4.817 0.011 1 716 63 63 TYR HB2 H 2.788 0.006 2 717 63 63 TYR HB3 H 2.918 0.003 2 718 63 63 TYR HD1 H 6.969 0.015 1 719 63 63 TYR HD2 H 6.969 0.015 1 720 63 63 TYR HE1 H 6.725 0.014 1 721 63 63 TYR HE2 H 6.725 0.014 1 722 63 63 TYR C C 175.920 0.200 1 723 63 63 TYR CA C 57.197 0.168 1 724 63 63 TYR CB C 40.178 0.060 1 725 63 63 TYR CD1 C 133.110 0.200 1 726 63 63 TYR CD2 C 133.110 0.200 1 727 63 63 TYR CE1 C 118.016 0.200 1 728 63 63 TYR CE2 C 118.016 0.200 1 729 63 63 TYR N N 123.089 0.038 1 730 64 64 ASN H H 8.386 0.022 1 731 64 64 ASN HA H 4.745 0.007 1 732 64 64 ASN HB2 H 2.790 0.007 2 733 64 64 ASN HB3 H 3.096 0.009 2 734 64 64 ASN HD21 H 6.904 0.001 2 735 64 64 ASN HD22 H 7.626 0.009 2 736 64 64 ASN C C 176.275 0.200 1 737 64 64 ASN CA C 52.286 0.277 1 738 64 64 ASN CB C 39.082 0.095 1 739 64 64 ASN CG C 176.888 0.200 1 740 64 64 ASN N N 120.117 0.026 1 741 64 64 ASN ND2 N 111.942 0.200 1 742 65 65 SER H H 8.371 0.020 1 743 65 65 SER HA H 4.248 0.004 1 744 65 65 SER HB2 H 3.846 0.009 2 745 65 65 SER HB3 H 3.928 0.009 2 746 65 65 SER C C 175.066 0.200 1 747 65 65 SER CA C 60.012 0.133 1 748 65 65 SER CB C 63.400 0.039 1 749 65 65 SER N N 115.826 0.079 1 750 66 66 GLU H H 8.018 0.027 1 751 66 66 GLU HA H 4.278 0.006 1 752 66 66 GLU HB2 H 1.945 0.006 2 753 66 66 GLU HB3 H 2.117 0.011 2 754 66 66 GLU HG2 H 2.211 0.015 1 755 66 66 GLU HG3 H 2.211 0.015 1 756 66 66 GLU C C 176.936 0.200 1 757 66 66 GLU CA C 56.781 0.109 1 758 66 66 GLU CB C 30.063 0.141 1 759 66 66 GLU CG C 36.624 0.043 1 760 66 66 GLU N N 121.062 0.200 1 761 67 67 GLY H H 8.199 0.027 1 762 67 67 GLY HA2 H 3.720 0.006 2 763 67 67 GLY HA3 H 3.991 0.006 2 764 67 67 GLY C C 174.115 0.200 1 765 67 67 GLY CA C 45.744 0.030 1 766 67 67 GLY N N 108.499 0.101 1 767 68 68 LYS H H 7.956 0.014 1 768 68 68 LYS HA H 4.309 0.010 1 769 68 68 LYS HB2 H 1.677 0.003 2 770 68 68 LYS HB3 H 1.769 0.006 2 771 68 68 LYS HG2 H 1.314 0.004 2 772 68 68 LYS HG3 H 1.392 0.009 2 773 68 68 LYS HD2 H 1.625 0.004 1 774 68 68 LYS HD3 H 1.625 0.004 1 775 68 68 LYS HE2 H 2.939 0.002 1 776 68 68 LYS HE3 H 2.939 0.002 1 777 68 68 LYS C C 176.453 0.200 1 778 68 68 LYS CA C 55.856 0.001 1 779 68 68 LYS CB C 33.109 0.106 1 780 68 68 LYS CG C 24.858 0.111 1 781 68 68 LYS CD C 29.055 0.001 1 782 68 68 LYS CE C 42.405 0.200 1 783 68 68 LYS N N 120.638 0.165 1 784 69 69 ARG H H 8.403 0.013 1 785 69 69 ARG HA H 4.191 0.008 1 786 69 69 ARG HB2 H 1.663 0.012 2 787 69 69 ARG HB3 H 1.734 0.019 2 788 69 69 ARG HG2 H 1.465 0.019 1 789 69 69 ARG HG3 H 1.465 0.019 1 790 69 69 ARG HD2 H 3.071 0.006 1 791 69 69 ARG HD3 H 3.071 0.006 1 792 69 69 ARG C C 176.325 0.200 1 793 69 69 ARG CA C 56.382 0.052 1 794 69 69 ARG CB C 30.656 0.055 1 795 69 69 ARG CG C 27.499 0.052 1 796 69 69 ARG CD C 43.456 0.031 1 797 69 69 ARG N N 122.999 0.103 1 798 70 70 LEU H H 8.283 0.010 1 799 70 70 LEU HA H 4.263 0.015 1 800 70 70 LEU HB2 H 1.437 0.011 2 801 70 70 LEU HB3 H 1.494 0.007 2 802 70 70 LEU HG H 1.515 0.014 1 803 70 70 LEU HD1 H 0.785 0.005 2 804 70 70 LEU HD2 H 0.753 0.007 2 805 70 70 LEU C C 176.993 0.200 1 806 70 70 LEU CA C 55.034 0.122 1 807 70 70 LEU CB C 42.941 0.159 1 808 70 70 LEU CG C 27.145 0.068 1 809 70 70 LEU CD1 C 25.183 0.016 2 810 70 70 LEU CD2 C 23.524 0.046 2 811 70 70 LEU N N 124.100 0.167 1 812 71 71 ASN H H 8.460 0.013 1 813 71 71 ASN HA H 4.747 0.003 1 814 71 71 ASN HB2 H 2.761 0.033 2 815 71 71 ASN HB3 H 2.817 0.012 2 816 71 71 ASN HD21 H 6.882 0.020 1 817 71 71 ASN HD22 H 6.882 0.020 1 818 71 71 ASN C C 175.598 0.200 1 819 71 71 ASN CA C 52.680 0.297 1 820 71 71 ASN CB C 38.723 0.247 1 821 71 71 ASN CG C 177.150 0.200 1 822 71 71 ASN N N 119.593 0.154 1 823 71 71 ASN ND2 N 112.535 0.200 1 824 72 72 THR H H 8.031 0.014 1 825 72 72 THR HA H 4.226 0.007 1 826 72 72 THR HB H 4.096 0.005 1 827 72 72 THR HG2 H 1.179 0.020 1 828 72 72 THR C C 175.186 0.200 1 829 72 72 THR CA C 62.203 0.192 1 830 72 72 THR CB C 69.880 0.051 1 831 72 72 THR CG2 C 21.972 0.200 1 832 72 72 THR N N 114.100 0.072 1 833 73 73 ARG H H 8.502 0.029 1 834 73 73 ARG HA H 4.113 0.007 1 835 73 73 ARG HB2 H 1.822 0.003 1 836 73 73 ARG HB3 H 1.822 0.003 1 837 73 73 ARG HG2 H 1.545 0.008 2 838 73 73 ARG HG3 H 1.640 0.011 2 839 73 73 ARG HD2 H 3.167 0.013 1 840 73 73 ARG HD3 H 3.167 0.013 1 841 73 73 ARG HE H 7.665 0.020 1 842 73 73 ARG C C 177.938 0.200 1 843 73 73 ARG CA C 58.412 0.183 1 844 73 73 ARG CB C 30.297 0.140 1 845 73 73 ARG CG C 27.378 0.178 1 846 73 73 ARG CD C 43.540 0.113 1 847 73 73 ARG N N 122.587 0.066 1 848 73 73 ARG NE N 84.769 0.200 1 849 74 74 GLU H H 8.517 0.020 1 850 74 74 GLU HA H 4.017 0.012 1 851 74 74 GLU HB2 H 1.915 0.020 2 852 74 74 GLU HB3 H 1.982 0.007 2 853 74 74 GLU HG2 H 2.180 0.002 1 854 74 74 GLU HG3 H 2.180 0.002 1 855 74 74 GLU C C 177.113 0.200 1 856 74 74 GLU CA C 58.680 0.079 1 857 74 74 GLU CB C 29.666 0.269 1 858 74 74 GLU CG C 36.703 0.200 1 859 74 74 GLU N N 121.548 0.159 1 860 75 75 PHE H H 8.176 0.014 1 861 75 75 PHE HA H 4.322 0.002 1 862 75 75 PHE HB2 H 3.129 0.020 1 863 75 75 PHE HB3 H 3.129 0.020 1 864 75 75 PHE HD1 H 7.175 0.005 1 865 75 75 PHE HD2 H 7.175 0.005 1 866 75 75 PHE HE1 H 7.307 0.020 1 867 75 75 PHE HE2 H 7.307 0.020 1 868 75 75 PHE HZ H 7.265 0.020 1 869 75 75 PHE C C 177.070 0.200 1 870 75 75 PHE CA C 60.075 0.109 1 871 75 75 PHE CB C 39.486 0.053 1 872 75 75 PHE CD1 C 131.852 0.057 1 873 75 75 PHE CD2 C 131.852 0.057 1 874 75 75 PHE CE1 C 131.640 0.200 1 875 75 75 PHE CE2 C 131.640 0.200 1 876 75 75 PHE N N 121.388 0.059 1 877 76 76 ARG H H 8.377 0.020 1 878 76 76 ARG C C 178.159 0.200 1 879 76 76 ARG CA C 58.533 0.200 1 880 76 76 ARG CB C 30.588 0.200 1 881 76 76 ARG N N 120.211 0.200 1 882 77 77 THR H H 7.992 0.009 1 883 77 77 THR HA H 4.022 0.004 1 884 77 77 THR HB H 4.294 0.004 1 885 77 77 THR HG2 H 1.233 0.003 1 886 77 77 THR C C 175.301 0.200 1 887 77 77 THR CA C 65.141 0.208 1 888 77 77 THR CB C 69.305 0.109 1 889 77 77 THR CG2 C 22.133 0.079 1 890 77 77 THR N N 115.416 0.077 1 891 78 78 ARG H H 8.369 0.008 1 892 78 78 ARG HA H 4.307 0.024 1 893 78 78 ARG HD2 H 3.469 0.020 1 894 78 78 ARG HD3 H 3.469 0.020 1 895 78 78 ARG C C 177.644 0.200 1 896 78 78 ARG CA C 60.611 0.200 1 897 78 78 ARG CB C 29.808 0.200 1 898 78 78 ARG N N 122.212 0.052 1 899 79 79 LYS H H 7.941 0.020 1 900 79 79 LYS HA H 3.960 0.009 1 901 79 79 LYS HB2 H 1.695 0.004 1 902 79 79 LYS HB3 H 1.695 0.004 1 903 79 79 LYS HG2 H 1.248 0.006 2 904 79 79 LYS HG3 H 1.343 0.006 2 905 79 79 LYS HD2 H 1.568 0.008 1 906 79 79 LYS HD3 H 1.568 0.008 1 907 79 79 LYS HE2 H 2.845 0.027 2 908 79 79 LYS HE3 H 2.904 0.029 2 909 79 79 LYS C C 178.913 0.200 1 910 79 79 LYS CA C 59.050 0.108 1 911 79 79 LYS CB C 32.141 0.095 1 912 79 79 LYS CG C 24.611 0.230 1 913 79 79 LYS CD C 28.974 0.200 1 914 79 79 LYS CE C 42.119 0.046 1 915 79 79 LYS N N 117.591 0.155 1 916 80 80 LYS H H 7.615 0.009 1 917 80 80 LYS HA H 4.146 0.007 1 918 80 80 LYS HB2 H 1.927 0.008 2 919 80 80 LYS HB3 H 1.989 0.008 2 920 80 80 LYS HG2 H 1.455 0.012 2 921 80 80 LYS HG3 H 1.539 0.013 2 922 80 80 LYS HD2 H 1.672 0.017 2 923 80 80 LYS HD3 H 1.723 0.007 2 924 80 80 LYS HE2 H 2.952 0.009 1 925 80 80 LYS HE3 H 2.952 0.009 1 926 80 80 LYS C C 179.377 0.200 1 927 80 80 LYS CA C 58.979 0.047 1 928 80 80 LYS CB C 32.191 0.109 1 929 80 80 LYS CG C 24.883 0.088 1 930 80 80 LYS CD C 29.070 0.040 1 931 80 80 LYS CE C 42.439 0.200 1 932 80 80 LYS N N 119.769 0.017 1 933 81 81 LEU H H 8.057 0.006 1 934 81 81 LEU HA H 4.117 0.011 1 935 81 81 LEU HB2 H 2.034 0.008 2 936 81 81 LEU HB3 H 1.302 0.013 2 937 81 81 LEU HG H 1.857 0.004 1 938 81 81 LEU HD1 H 0.803 0.011 2 939 81 81 LEU HD2 H 0.798 0.026 2 940 81 81 LEU C C 179.481 0.200 1 941 81 81 LEU CA C 58.261 0.077 1 942 81 81 LEU CB C 42.004 0.107 1 943 81 81 LEU CG C 27.327 0.029 1 944 81 81 LEU CD1 C 26.235 0.040 2 945 81 81 LEU CD2 C 23.244 0.008 2 946 81 81 LEU N N 120.500 0.103 1 947 82 82 GLU H H 8.652 0.005 1 948 82 82 GLU HA H 3.989 0.017 1 949 82 82 GLU HB2 H 2.236 0.008 2 950 82 82 GLU HB3 H 2.029 0.006 2 951 82 82 GLU HG2 H 2.518 0.008 2 952 82 82 GLU HG3 H 2.188 0.017 2 953 82 82 GLU C C 180.577 0.200 1 954 82 82 GLU CA C 59.810 0.104 1 955 82 82 GLU CB C 30.009 0.117 1 956 82 82 GLU CG C 37.401 0.074 1 957 82 82 GLU N N 118.803 0.200 1 958 83 83 GLU H H 8.281 0.020 1 959 83 83 GLU HA H 4.106 0.004 1 960 83 83 GLU HB2 H 2.179 0.002 2 961 83 83 GLU HB3 H 2.046 0.005 2 962 83 83 GLU HG2 H 2.241 0.020 2 963 83 83 GLU HG3 H 2.452 0.020 2 964 83 83 GLU C C 178.457 0.200 1 965 83 83 GLU CA C 59.826 0.117 1 966 83 83 GLU CB C 29.562 0.146 1 967 83 83 GLU CG C 36.432 0.200 1 968 83 83 GLU N N 122.396 0.067 1 969 84 84 GLU H H 8.321 0.017 1 970 84 84 GLU HA H 4.092 0.004 1 971 84 84 GLU HB2 H 2.048 0.005 2 972 84 84 GLU HB3 H 2.150 0.014 2 973 84 84 GLU HG2 H 2.174 0.020 2 974 84 84 GLU HG3 H 2.413 0.016 2 975 84 84 GLU C C 179.343 0.200 1 976 84 84 GLU CA C 59.696 0.042 1 977 84 84 GLU CB C 29.570 0.200 1 978 84 84 GLU CG C 36.281 0.107 1 979 84 84 GLU N N 120.976 0.032 1 980 85 85 ARG H H 8.594 0.010 1 981 85 85 ARG HA H 3.792 0.020 1 982 85 85 ARG HB2 H 2.196 0.020 2 983 85 85 ARG HB3 H 1.737 0.020 2 984 85 85 ARG HD2 H 2.827 0.007 2 985 85 85 ARG HD3 H 3.079 0.020 2 986 85 85 ARG HE H 7.775 0.020 1 987 85 85 ARG C C 177.178 0.200 1 988 85 85 ARG CA C 60.483 0.200 1 989 85 85 ARG CB C 30.149 0.001 1 990 85 85 ARG CG C 27.683 0.001 1 991 85 85 ARG CD C 44.272 0.057 1 992 85 85 ARG N N 118.559 0.200 1 993 85 85 ARG NE N 81.474 0.200 1 994 86 86 HIS H H 8.465 0.017 1 995 86 86 HIS HA H 4.341 0.002 1 996 86 86 HIS HB2 H 3.404 0.011 2 997 86 86 HIS HB3 H 3.468 0.011 2 998 86 86 HIS HD2 H 7.111 0.003 1 999 86 86 HIS HE1 H 7.784 0.020 1 1000 86 86 HIS C C 177.578 0.200 1 1001 86 86 HIS CA C 60.617 0.081 1 1002 86 86 HIS CB C 30.509 0.281 1 1003 86 86 HIS CD2 C 119.445 0.200 1 1004 86 86 HIS CE1 C 138.556 0.200 1 1005 86 86 HIS N N 119.632 0.163 1 1006 87 87 ASN H H 8.323 0.025 1 1007 87 87 ASN HA H 4.278 0.004 1 1008 87 87 ASN HB2 H 2.958 0.004 2 1009 87 87 ASN HB3 H 2.795 0.003 2 1010 87 87 ASN HD21 H 7.057 0.005 2 1011 87 87 ASN HD22 H 7.622 0.002 2 1012 87 87 ASN C C 178.630 0.200 1 1013 87 87 ASN CA C 56.281 0.073 1 1014 87 87 ASN CB C 37.695 0.116 1 1015 87 87 ASN CG C 175.738 0.200 1 1016 87 87 ASN N N 119.587 0.034 1 1017 87 87 ASN ND2 N 112.600 0.354 1 1018 88 88 LEU H H 7.966 0.011 1 1019 88 88 LEU HA H 4.116 0.013 1 1020 88 88 LEU HB2 H 1.841 0.020 2 1021 88 88 LEU HB3 H 1.238 0.020 2 1022 88 88 LEU HG H 1.803 0.020 1 1023 88 88 LEU HD1 H 0.814 0.020 2 1024 88 88 LEU HD2 H 0.868 0.016 2 1025 88 88 LEU C C 178.539 0.200 1 1026 88 88 LEU CA C 57.979 0.002 1 1027 88 88 LEU CB C 42.594 0.200 1 1028 88 88 LEU CG C 27.319 0.200 1 1029 88 88 LEU CD1 C 27.546 0.200 2 1030 88 88 LEU CD2 C 22.825 0.200 2 1031 88 88 LEU N N 122.320 0.045 1 1032 89 89 ILE H H 8.472 0.018 1 1033 89 89 ILE HA H 3.236 0.016 1 1034 89 89 ILE HB H 1.678 0.011 1 1035 89 89 ILE HG12 H 0.679 0.011 2 1036 89 89 ILE HG13 H 1.723 0.008 2 1037 89 89 ILE HG2 H 0.538 0.023 1 1038 89 89 ILE HD1 H 0.230 0.006 1 1039 89 89 ILE C C 176.959 0.200 1 1040 89 89 ILE CA C 66.054 0.060 1 1041 89 89 ILE CB C 37.603 0.070 1 1042 89 89 ILE CG1 C 31.105 0.110 1 1043 89 89 ILE CG2 C 17.133 0.114 1 1044 89 89 ILE CD1 C 14.256 0.035 1 1045 89 89 ILE N N 121.495 0.031 1 1046 90 90 THR H H 8.075 0.007 1 1047 90 90 THR HA H 3.718 0.006 1 1048 90 90 THR HB H 4.182 0.002 1 1049 90 90 THR HG2 H 1.099 0.004 1 1050 90 90 THR C C 176.559 0.200 1 1051 90 90 THR CA C 66.700 0.157 1 1052 90 90 THR CB C 68.759 0.060 1 1053 90 90 THR CG2 C 21.474 0.003 1 1054 90 90 THR N N 115.066 0.040 1 1055 91 91 GLU H H 7.368 0.013 1 1056 91 91 GLU HA H 3.932 0.005 1 1057 91 91 GLU HB2 H 1.950 0.019 2 1058 91 91 GLU HB3 H 2.093 0.019 2 1059 91 91 GLU HG2 H 1.984 0.003 2 1060 91 91 GLU HG3 H 2.271 0.016 2 1061 91 91 GLU C C 178.191 0.200 1 1062 91 91 GLU CA C 59.340 0.142 1 1063 91 91 GLU CB C 29.399 0.085 1 1064 91 91 GLU CG C 35.645 0.068 1 1065 91 91 GLU N N 123.259 0.325 1 1066 92 92 MET H H 8.373 0.020 1 1067 92 92 MET HA H 4.014 0.004 1 1068 92 92 MET HB2 H 1.972 0.020 1 1069 92 92 MET HB3 H 1.972 0.020 1 1070 92 92 MET HG2 H 2.155 0.020 2 1071 92 92 MET HG3 H 2.249 0.040 2 1072 92 92 MET HE H 1.859 0.020 1 1073 92 92 MET C C 177.888 0.200 1 1074 92 92 MET CA C 57.183 0.177 1 1075 92 92 MET CB C 32.126 0.200 1 1076 92 92 MET CG C 29.926 0.200 1 1077 92 92 MET N N 119.844 0.082 1 1078 93 93 VAL H H 8.279 0.012 1 1079 93 93 VAL HA H 3.896 0.003 1 1080 93 93 VAL HB H 2.082 0.006 1 1081 93 93 VAL HG1 H 1.008 0.003 2 1082 93 93 VAL HG2 H 1.114 0.001 2 1083 93 93 VAL C C 177.567 0.200 1 1084 93 93 VAL CA C 64.870 0.035 1 1085 93 93 VAL CB C 32.002 0.020 1 1086 93 93 VAL CG1 C 21.460 0.003 2 1087 93 93 VAL CG2 C 22.646 0.013 2 1088 93 93 VAL N N 117.572 0.078 1 1089 94 94 ALA H H 7.074 0.014 1 1090 94 94 ALA HA H 4.136 0.003 1 1091 94 94 ALA HB H 1.442 0.002 1 1092 94 94 ALA C C 179.595 0.200 1 1093 94 94 ALA CA C 54.103 0.021 1 1094 94 94 ALA CB C 18.250 0.019 1 1095 94 94 ALA N N 120.560 0.066 1 1096 95 95 LEU H H 7.525 0.008 1 1097 95 95 LEU HA H 4.140 0.012 1 1098 95 95 LEU HB2 H 1.866 0.008 2 1099 95 95 LEU HB3 H 1.390 0.017 2 1100 95 95 LEU HG H 1.796 0.014 1 1101 95 95 LEU HD1 H 0.777 0.006 2 1102 95 95 LEU HD2 H 0.854 0.006 2 1103 95 95 LEU C C 177.863 0.200 1 1104 95 95 LEU CA C 56.672 0.033 1 1105 95 95 LEU CB C 43.234 0.166 1 1106 95 95 LEU CG C 26.680 0.286 1 1107 95 95 LEU CD1 C 25.199 0.019 2 1108 95 95 LEU CD2 C 22.837 0.019 2 1109 95 95 LEU N N 117.987 0.008 1 1110 96 96 ASN H H 8.467 0.007 1 1111 96 96 ASN HA H 5.018 0.004 1 1112 96 96 ASN HB2 H 2.880 0.005 2 1113 96 96 ASN HB3 H 2.585 0.020 2 1114 96 96 ASN HD21 H 7.073 0.012 2 1115 96 96 ASN HD22 H 7.360 0.020 2 1116 96 96 ASN C C 172.510 0.200 1 1117 96 96 ASN CA C 50.101 0.049 1 1118 96 96 ASN CB C 39.305 0.156 1 1119 96 96 ASN CG C 177.922 0.200 1 1120 96 96 ASN N N 115.338 0.043 1 1121 96 96 ASN ND2 N 110.107 0.200 1 1122 97 97 PRO HA H 4.656 0.005 1 1123 97 97 PRO HB2 H 2.413 0.003 2 1124 97 97 PRO HB3 H 1.952 0.012 2 1125 97 97 PRO HG2 H 2.029 0.002 1 1126 97 97 PRO HG3 H 2.029 0.002 1 1127 97 97 PRO HD2 H 3.842 0.004 2 1128 97 97 PRO HD3 H 3.540 0.009 2 1129 97 97 PRO C C 177.020 0.200 1 1130 97 97 PRO CA C 64.298 0.200 1 1131 97 97 PRO CB C 32.299 0.058 1 1132 97 97 PRO CG C 27.021 0.062 1 1133 97 97 PRO CD C 50.630 0.073 1 1134 98 98 ASP H H 7.600 0.036 1 1135 98 98 ASP HA H 4.669 0.014 1 1136 98 98 ASP HB2 H 2.543 0.004 2 1137 98 98 ASP HB3 H 2.766 0.006 2 1138 98 98 ASP C C 176.004 0.200 1 1139 98 98 ASP CA C 54.366 0.200 1 1140 98 98 ASP CB C 41.324 0.301 1 1141 98 98 ASP CG C 179.922 0.200 1 1142 98 98 ASP N N 115.744 0.091 1 1143 99 99 PHE H H 7.940 0.005 1 1144 99 99 PHE HA H 4.135 0.005 1 1145 99 99 PHE HB2 H 2.833 0.020 2 1146 99 99 PHE HB3 H 3.124 0.020 2 1147 99 99 PHE HD1 H 7.014 0.002 1 1148 99 99 PHE HD2 H 7.014 0.002 1 1149 99 99 PHE HE1 H 7.105 0.020 1 1150 99 99 PHE HE2 H 7.105 0.020 1 1151 99 99 PHE HZ H 7.118 0.020 1 1152 99 99 PHE C C 173.954 0.200 1 1153 99 99 PHE CA C 58.993 0.006 1 1154 99 99 PHE CB C 39.596 0.022 1 1155 99 99 PHE CD1 C 132.303 0.029 1 1156 99 99 PHE CD2 C 132.303 0.029 1 1157 99 99 PHE CE1 C 130.887 0.009 1 1158 99 99 PHE CE2 C 130.887 0.009 1 1159 99 99 PHE N N 122.722 0.051 1 1160 100 100 LYS H H 7.602 0.020 1 1161 100 100 LYS HA H 4.559 0.015 1 1162 100 100 LYS HB2 H 1.475 0.002 1 1163 100 100 LYS HB3 H 1.475 0.002 1 1164 100 100 LYS HG2 H 1.294 0.020 2 1165 100 100 LYS HG3 H 1.358 0.020 2 1166 100 100 LYS HD2 H 1.560 0.001 1 1167 100 100 LYS HD3 H 1.560 0.001 1 1168 100 100 LYS HE2 H 2.931 0.001 1 1169 100 100 LYS HE3 H 2.931 0.001 1 1170 100 100 LYS C C 172.622 0.200 1 1171 100 100 LYS CA C 51.815 0.057 1 1172 100 100 LYS CB C 32.581 0.200 1 1173 100 100 LYS CG C 24.378 0.200 1 1174 100 100 LYS CD C 28.940 0.200 1 1175 100 100 LYS CE C 42.284 0.200 1 1176 100 100 LYS N N 129.400 0.045 1 1177 101 101 PRO HA H 4.089 0.007 1 1178 101 101 PRO HB2 H 1.853 0.002 2 1179 101 101 PRO HB3 H 1.901 0.005 2 1180 101 101 PRO HG2 H 2.068 0.003 2 1181 101 101 PRO HG3 H 1.802 0.008 2 1182 101 101 PRO HD2 H 3.562 0.005 2 1183 101 101 PRO HD3 H 3.832 0.012 2 1184 101 101 PRO CA C 60.996 0.215 1 1185 101 101 PRO CB C 31.067 0.165 1 1186 101 101 PRO CG C 27.020 0.054 1 1187 101 101 PRO CD C 50.894 0.040 1 1188 102 102 PRO HA H 4.374 0.005 1 1189 102 102 PRO HB2 H 2.383 0.019 2 1190 102 102 PRO HB3 H 2.007 0.002 2 1191 102 102 PRO HG2 H 2.061 0.014 2 1192 102 102 PRO HG3 H 1.833 0.012 2 1193 102 102 PRO HD2 H 3.200 0.006 2 1194 102 102 PRO HD3 H 3.613 0.003 2 1195 102 102 PRO C C 177.630 0.200 1 1196 102 102 PRO CA C 62.813 0.416 1 1197 102 102 PRO CB C 32.321 0.015 1 1198 102 102 PRO CG C 27.893 0.089 1 1199 102 102 PRO CD C 49.805 0.064 1 1200 103 103 ALA H H 8.630 0.001 1 1201 103 103 ALA HA H 4.058 0.001 1 1202 103 103 ALA HB H 1.398 0.020 1 1203 103 103 ALA C C 177.641 0.200 1 1204 103 103 ALA CA C 54.602 0.116 1 1205 103 103 ALA CB C 18.849 0.200 1 1206 103 103 ALA N N 123.830 0.054 1 1207 104 104 ASP H H 8.335 0.003 1 1208 104 104 ASP HA H 4.451 0.002 1 1209 104 104 ASP HB2 H 2.477 0.001 2 1210 104 104 ASP HB3 H 2.812 0.005 2 1211 104 104 ASP C C 175.724 0.200 1 1212 104 104 ASP CA C 53.604 0.189 1 1213 104 104 ASP CB C 40.418 0.013 1 1214 104 104 ASP CG C 181.265 0.200 1 1215 104 104 ASP N N 112.924 0.052 1 1216 105 105 TYR H H 7.600 0.024 1 1217 105 105 TYR HA H 4.362 0.006 1 1218 105 105 TYR HB2 H 2.612 0.006 2 1219 105 105 TYR HB3 H 2.954 0.011 2 1220 105 105 TYR HD1 H 6.935 0.002 1 1221 105 105 TYR HD2 H 6.935 0.002 1 1222 105 105 TYR HE1 H 6.756 0.012 1 1223 105 105 TYR HE2 H 6.756 0.012 1 1224 105 105 TYR C C 174.190 0.200 1 1225 105 105 TYR CA C 58.412 0.025 1 1226 105 105 TYR CB C 39.059 0.049 1 1227 105 105 TYR CD1 C 133.363 0.200 1 1228 105 105 TYR CD2 C 133.363 0.200 1 1229 105 105 TYR CE1 C 118.369 0.200 1 1230 105 105 TYR CE2 C 118.369 0.200 1 1231 105 105 TYR N N 121.114 0.055 1 1232 106 106 LYS H H 7.695 0.004 1 1233 106 106 LYS HA H 4.318 0.004 1 1234 106 106 LYS HB2 H 1.412 0.002 2 1235 106 106 LYS HB3 H 1.518 0.006 2 1236 106 106 LYS HG2 H 1.209 0.012 2 1237 106 106 LYS HG3 H 1.248 0.012 2 1238 106 106 LYS HD2 H 1.557 0.001 1 1239 106 106 LYS HD3 H 1.557 0.001 1 1240 106 106 LYS HE2 H 2.878 0.002 1 1241 106 106 LYS HE3 H 2.878 0.002 1 1242 106 106 LYS C C 172.314 0.200 1 1243 106 106 LYS CA C 52.570 0.073 1 1244 106 106 LYS CB C 33.663 0.070 1 1245 106 106 LYS CG C 24.249 0.073 1 1246 106 106 LYS CD C 29.173 0.001 1 1247 106 106 LYS CE C 42.386 0.200 1 1248 106 106 LYS N N 129.875 0.037 1 1249 107 107 PRO HA H 4.277 0.012 1 1250 107 107 PRO HB2 H 2.299 0.006 2 1251 107 107 PRO HB3 H 1.785 0.011 2 1252 107 107 PRO HG2 H 1.962 0.007 1 1253 107 107 PRO HG3 H 1.962 0.007 1 1254 107 107 PRO HD2 H 3.438 0.009 2 1255 107 107 PRO HD3 H 3.301 0.004 2 1256 107 107 PRO CA C 61.058 0.055 1 1257 107 107 PRO CB C 30.852 0.065 1 1258 107 107 PRO CG C 27.152 0.193 1 1259 107 107 PRO CD C 50.567 0.097 1 1260 108 108 PRO HA H 4.244 0.007 1 1261 108 108 PRO HB2 H 1.783 0.002 2 1262 108 108 PRO HB3 H 2.143 0.013 2 1263 108 108 PRO HG2 H 1.679 0.004 2 1264 108 108 PRO HG3 H 1.732 0.015 2 1265 108 108 PRO HD2 H 3.179 0.024 2 1266 108 108 PRO HD3 H 3.420 0.020 2 1267 108 108 PRO C C 176.459 0.200 1 1268 108 108 PRO CA C 62.874 0.220 1 1269 108 108 PRO CB C 32.047 0.097 1 1270 108 108 PRO CG C 27.241 0.077 1 1271 108 108 PRO CD C 50.349 0.058 1 1272 109 109 ALA H H 8.311 0.003 1 1273 109 109 ALA HA H 4.250 0.001 1 1274 109 109 ALA HB H 1.316 0.002 1 1275 109 109 ALA C C 177.870 0.200 1 1276 109 109 ALA CA C 52.508 0.025 1 1277 109 109 ALA CB C 19.303 0.018 1 1278 109 109 ALA N N 124.170 0.309 1 1279 110 110 THR H H 8.019 0.026 1 1280 110 110 THR HA H 4.228 0.012 1 1281 110 110 THR HB H 4.097 0.004 1 1282 110 110 THR HG2 H 1.160 0.034 1 1283 110 110 THR C C 174.282 0.200 1 1284 110 110 THR CA C 62.127 0.106 1 1285 110 110 THR CB C 69.870 0.200 1 1286 110 110 THR CG2 C 21.935 0.200 1 1287 110 110 THR N N 113.807 0.073 1 1288 111 111 ARG H H 8.300 0.020 1 1289 111 111 ARG HA H 4.349 0.020 1 1290 111 111 ARG C C 176.217 0.200 1 1291 111 111 ARG CA C 55.993 0.200 1 1292 111 111 ARG CB C 30.992 0.001 1 1293 111 111 ARG N N 124.165 0.154 1 1294 112 112 VAL H H 8.233 0.002 1 1295 112 112 VAL HA H 4.070 0.011 1 1296 112 112 VAL HB H 2.036 0.001 1 1297 112 112 VAL HG1 H 0.865 0.020 2 1298 112 112 VAL HG2 H 0.899 0.011 2 1299 112 112 VAL C C 176.180 0.200 1 1300 112 112 VAL CA C 61.937 0.200 1 1301 112 112 VAL CB C 32.747 0.042 1 1302 112 112 VAL CG1 C 20.778 0.054 2 1303 112 112 VAL CG2 C 20.931 0.200 2 1304 112 112 VAL N N 122.157 0.076 1 1305 113 113 SER H H 8.264 0.028 1 1306 113 113 SER HA H 4.416 0.024 1 1307 113 113 SER HB2 H 3.778 0.020 2 1308 113 113 SER HB3 H 3.854 0.001 2 1309 113 113 SER C C 174.258 0.200 1 1310 113 113 SER CA C 58.341 0.200 1 1311 113 113 SER CB C 63.900 0.045 1 1312 113 113 SER N N 118.837 0.024 1 1313 114 114 ASP H H 8.249 0.004 1 1314 114 114 ASP HA H 4.537 0.006 1 1315 114 114 ASP HB2 H 2.621 0.002 1 1316 114 114 ASP HB3 H 2.621 0.002 1 1317 114 114 ASP C C 176.053 0.200 1 1318 114 114 ASP CA C 54.489 0.036 1 1319 114 114 ASP CB C 41.148 0.058 1 1320 114 114 ASP N N 122.871 0.188 1 1321 115 115 LYS H H 8.084 0.010 1 1322 115 115 LYS HA H 4.260 0.002 1 1323 115 115 LYS HB2 H 1.679 0.003 2 1324 115 115 LYS HB3 H 1.770 0.007 2 1325 115 115 LYS HG2 H 1.341 0.002 2 1326 115 115 LYS HG3 H 1.393 0.009 2 1327 115 115 LYS HD2 H 1.617 0.004 1 1328 115 115 LYS HD3 H 1.617 0.004 1 1329 115 115 LYS HE2 H 2.942 0.002 1 1330 115 115 LYS HE3 H 2.942 0.002 1 1331 115 115 LYS C C 176.343 0.200 1 1332 115 115 LYS CA C 56.261 0.057 1 1333 115 115 LYS CB C 33.077 0.034 1 1334 115 115 LYS CG C 24.924 0.045 1 1335 115 115 LYS CD C 29.102 0.200 1 1336 115 115 LYS CE C 42.379 0.200 1 1337 115 115 LYS N N 120.944 0.200 1 1338 116 116 VAL H H 8.025 0.028 1 1339 116 116 VAL HA H 4.012 0.007 1 1340 116 116 VAL HB H 1.993 0.004 1 1341 116 116 VAL HG1 H 0.863 0.020 2 1342 116 116 VAL HG2 H 0.874 0.020 2 1343 116 116 VAL C C 175.842 0.200 1 1344 116 116 VAL CA C 62.442 0.042 1 1345 116 116 VAL CB C 32.867 0.314 1 1346 116 116 VAL CG1 C 21.049 0.200 2 1347 116 116 VAL CG2 C 21.181 0.001 2 1348 116 116 VAL N N 121.670 0.130 1 1349 117 117 MET H H 8.364 0.029 1 1350 117 117 MET HA H 4.453 0.020 1 1351 117 117 MET HB2 H 1.930 0.020 2 1352 117 117 MET HB3 H 1.987 0.020 2 1353 117 117 MET HG2 H 2.448 0.020 2 1354 117 117 MET HG3 H 2.527 0.020 2 1355 117 117 MET C C 175.562 0.200 1 1356 117 117 MET CA C 55.349 0.200 1 1357 117 117 MET CB C 32.993 0.200 1 1358 117 117 MET CG C 32.077 0.200 1 1359 117 117 MET N N 124.839 0.147 1 1360 118 118 ILE H H 8.093 0.001 1 1361 118 118 ILE HA H 4.428 0.008 1 1362 118 118 ILE HB H 1.820 0.020 1 1363 118 118 ILE HG12 H 1.115 0.001 1 1364 118 118 ILE HG13 H 1.115 0.001 1 1365 118 118 ILE HG2 H 0.899 0.020 1 1366 118 118 ILE HD1 H 0.810 0.020 1 1367 118 118 ILE C C 174.331 0.200 1 1368 118 118 ILE CA C 58.404 0.200 1 1369 118 118 ILE CB C 38.755 0.200 1 1370 118 118 ILE CG1 C 27.101 0.200 1 1371 118 118 ILE CG2 C 17.119 0.001 1 1372 118 118 ILE CD1 C 12.754 0.001 1 1373 118 118 ILE N N 124.515 0.200 1 1374 119 119 PRO HA H 4.350 0.020 1 1375 119 119 PRO HB2 H 1.898 0.020 2 1376 119 119 PRO HB3 H 2.252 0.020 2 1377 119 119 PRO HG2 H 1.926 0.020 2 1378 119 119 PRO HG3 H 2.032 0.020 2 1379 119 119 PRO HD2 H 3.649 0.011 2 1380 119 119 PRO HD3 H 3.830 0.003 2 1381 119 119 PRO C C 176.623 0.200 1 1382 119 119 PRO CA C 63.415 0.200 1 1383 119 119 PRO CB C 32.233 0.200 1 1384 119 119 PRO CG C 27.589 0.200 1 1385 119 119 PRO CD C 51.276 0.112 1 1386 120 120 GLN H H 8.392 0.009 1 1387 120 120 GLN HA H 4.306 0.020 1 1388 120 120 GLN HB2 H 2.101 0.005 2 1389 120 120 GLN HB3 H 2.009 0.181 2 1390 120 120 GLN HG2 H 2.354 0.001 1 1391 120 120 GLN HG3 H 2.354 0.001 1 1392 120 120 GLN HE21 H 6.776 0.020 2 1393 120 120 GLN HE22 H 7.546 0.020 2 1394 120 120 GLN C C 174.751 0.200 1 1395 120 120 GLN CA C 55.671 0.200 1 1396 120 120 GLN CB C 30.118 0.200 1 1397 120 120 GLN CG C 33.949 0.001 1 1398 120 120 GLN CD C 180.909 0.200 1 1399 120 120 GLN N N 121.557 0.200 1 1400 120 120 GLN NE2 N 112.914 0.200 1 1401 121 121 ASP H H 7.918 0.020 1 1402 121 121 ASP HA H 4.339 0.020 1 1403 121 121 ASP HB2 H 2.593 0.020 2 1404 121 121 ASP HB3 H 2.572 0.108 2 1405 121 121 ASP C C 180.743 0.200 1 1406 121 121 ASP CA C 55.746 0.200 1 1407 121 121 ASP CB C 42.228 0.200 1 1408 121 121 ASP N N 127.515 0.200 1 stop_ save_