data_19203 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of RNA recognition motif 2 (RRM2) of Homo sapiens splicing factor, arginine/serine-rich 1 ; _BMRB_accession_number 19203 _BMRB_flat_file_name bmr19203.str _Entry_type original _Submission_date 2013-04-29 _Accession_date 2013-04-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of RNA recognition motif 2 (RRM2) of Homo sapiens splicing factor, arginine/serine-rich 1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 511 "13C chemical shifts" 281 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-13 original author . stop_ _Original_release_date 2013-05-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of RNA recognition motif 2 (RRM2) of Homo sapiens splicing factor, arginine/serine-rich 1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM2 of Homo sapiens splicing factor, arginine/serine-rich 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RRM2 of Homo sapiens splicing factor, arginine/serine-rich 1' $RRM2 stop_ _System_molecular_weight 10189.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'RNA recognition motif' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RRM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RRM2 _Molecular_mass 10207.483 _Mol_thiol_state 'all free' loop_ _Biological_function 'RNA binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GAPRGRYGPPSRRSENRVVV SGLPPSGSWQDLKDHMREAG DVCYADVYRDGTGVVEFVRK EDMTYAVRKLDNTKFRSHEG ETAYIRVKVD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 PRO 4 4 ARG 5 5 GLY 6 6 ARG 7 7 TYR 8 8 GLY 9 9 PRO 10 10 PRO 11 11 SER 12 12 ARG 13 13 ARG 14 14 SER 15 15 GLU 16 16 ASN 17 17 ARG 18 18 VAL 19 19 VAL 20 20 VAL 21 21 SER 22 22 GLY 23 23 LEU 24 24 PRO 25 25 PRO 26 26 SER 27 27 GLY 28 28 SER 29 29 TRP 30 30 GLN 31 31 ASP 32 32 LEU 33 33 LYS 34 34 ASP 35 35 HIS 36 36 MET 37 37 ARG 38 38 GLU 39 39 ALA 40 40 GLY 41 41 ASP 42 42 VAL 43 43 CYS 44 44 TYR 45 45 ALA 46 46 ASP 47 47 VAL 48 48 TYR 49 49 ARG 50 50 ASP 51 51 GLY 52 52 THR 53 53 GLY 54 54 VAL 55 55 VAL 56 56 GLU 57 57 PHE 58 58 VAL 59 59 ARG 60 60 LYS 61 61 GLU 62 62 ASP 63 63 MET 64 64 THR 65 65 TYR 66 66 ALA 67 67 VAL 68 68 ARG 69 69 LYS 70 70 LEU 71 71 ASP 72 72 ASN 73 73 THR 74 74 LYS 75 75 PHE 76 76 ARG 77 77 SER 78 78 HIS 79 79 GLU 80 80 GLY 81 81 GLU 82 82 THR 83 83 ALA 84 84 TYR 85 85 ILE 86 86 ARG 87 87 VAL 88 88 LYS 89 89 VAL 90 90 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 19248 SRSF1_RRM2 98.89 91 100.00 100.00 2.66e-57 PDB 1X4C "Solution Structure Of Rrm Domain In Splicing Factor 2" 92.22 108 100.00 100.00 9.20e-53 PDB 2M7S "Nmr Structure Of Rna Recognition Motif 2 (rrm2) Of Homo Sapiens Splicing Factor, Arginine/serine-rich 1" 100.00 90 100.00 100.00 4.56e-58 PDB 2M8D "Structure Of Srsf1 Rrm2 In Complex With The Rna 5'-ugaaggac-3'" 98.89 91 100.00 100.00 2.66e-57 PDB 2O3D "Structure Of Human Sf2ASF RNA RECOGNITION MOTIF 2 (RRM2)" 98.89 113 100.00 100.00 2.57e-57 PDB 3BEG "Crystal Structure Of Sr Protein Kinase 1 Complexed To Its Substrate Asf/sf2" 100.00 115 100.00 100.00 3.64e-58 PDB 4C0O "Transportin 3 In Complex With Phosphorylated Asf/sf2" 100.00 125 100.00 100.00 4.53e-58 DBJ BAB93456 "OK/SW-cl.3 [Homo sapiens]" 100.00 248 100.00 100.00 5.88e-56 DBJ BAC37367 "unnamed protein product [Mus musculus]" 87.78 201 100.00 100.00 5.29e-48 DBJ BAE29641 "unnamed protein product [Mus musculus]" 100.00 248 100.00 100.00 5.88e-56 DBJ BAE88160 "unnamed protein product [Macaca fascicularis]" 100.00 182 100.00 100.00 5.42e-58 DBJ BAF82622 "unnamed protein product [Homo sapiens]" 100.00 248 98.89 98.89 1.73e-55 EMBL CAH92288 "hypothetical protein [Pongo abelii]" 100.00 248 100.00 100.00 5.76e-56 GB AAA03476 "SF2p33 [Homo sapiens]" 100.00 248 100.00 100.00 5.88e-56 GB AAA35564 "alternative [Homo sapiens]" 87.78 292 100.00 100.00 1.12e-47 GB AAA35565 "alternative [Homo sapiens]" 100.00 248 100.00 100.00 5.88e-56 GB AAH10264 "Splicing factor, arginine/serine-rich 1 [Homo sapiens]" 100.00 248 100.00 100.00 5.88e-56 GB AAH42354 "Sfrs1 protein, partial [Xenopus laevis]" 100.00 283 97.78 98.89 4.72e-54 REF NP_001006919 "serine/arginine-rich splicing factor 1 [Xenopus (Silurana) tropicalis]" 100.00 267 97.78 98.89 3.80e-54 REF NP_001033096 "serine/arginine-rich splicing factor 1 [Sus scrofa]" 100.00 248 100.00 100.00 5.88e-56 REF NP_001069862 "serine/arginine-rich splicing factor 1 [Bos taurus]" 100.00 248 100.00 100.00 5.88e-56 REF NP_001071635 "serine/arginine-rich splicing factor 1 isoform 2 [Mus musculus]" 87.78 201 100.00 100.00 5.29e-48 REF NP_001103022 "serine/arginine-rich splicing factor 1 [Rattus norvegicus]" 100.00 248 100.00 100.00 5.88e-56 SP Q07955 "RecName: Full=Serine/arginine-rich splicing factor 1; AltName: Full=Alternative-splicing factor 1; Short=ASF-1; AltName: Full=S" 100.00 248 100.00 100.00 5.88e-56 SP Q0VCY7 "RecName: Full=Serine/arginine-rich splicing factor 1; AltName: Full=Splicing factor, arginine/serine-rich 1" 100.00 248 100.00 100.00 5.88e-56 SP Q3YLA6 "RecName: Full=Serine/arginine-rich splicing factor 1; AltName: Full=Splicing factor, arginine/serine-rich 1" 100.00 248 100.00 100.00 5.88e-56 SP Q5R7H2 "RecName: Full=Serine/arginine-rich splicing factor 1; AltName: Full=Splicing factor, arginine/serine-rich 1" 100.00 248 100.00 100.00 5.76e-56 SP Q6DII2 "RecName: Full=Serine/arginine-rich splicing factor 1; AltName: Full=Splicing factor, arginine/serine-rich 1" 100.00 267 97.78 98.89 3.80e-54 TPG DAA19172 "TPA: splicing factor, arginine/serine-rich 1 [Bos taurus]" 100.00 248 100.00 100.00 5.88e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RRM2 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 $RRM2 'recombinant technology' . Escherichia coli Bl21 SpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM2 1.2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_j-UNIO _Saveframe_category software _Name j-UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' '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_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_4D-HACANH-APSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-HACANH-APSY _Sample_label $sample_1 save_ save_5D-CBCACONH-APSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-CBCACONH-APSY _Sample_label $sample_1 save_ save_5D-HACACONH-APSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-HACACONH-APSY _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_with_non-uniform_sampling_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic with non-uniform sampling' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_with_non-uniform_sampling_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic with non-uniform sampling' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_with_non-uniform_sampling_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY with non-uniform sampling' _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' 0.0798 . M pH 6.0 . 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' 4D-HACANH-APSY 5D-CBCACONH-APSY 5D-HACACONH-APSY '3D 1H-13C NOESY aliphatic with non-uniform sampling' '3D 1H-13C NOESY aromatic with non-uniform sampling' '3D 1H-15N NOESY with non-uniform sampling' 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 'RRM2 of Homo sapiens splicing factor, arginine/serine-rich 1' _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 2 2 ALA HA H 4.533 0.006 1 2 2 2 ALA HB H 1.269 0.006 1 3 2 2 ALA CA C 47.885 0.156 1 4 2 2 ALA CB C 15.622 0.156 1 5 3 3 PRO HA H 4.826 0.006 1 6 3 3 PRO HB2 H 2.101 0.006 2 7 3 3 PRO HB3 H 1.946 0.006 2 8 3 3 PRO HG2 H 1.935 0.006 2 9 3 3 PRO HD2 H 3.731 0.006 2 10 3 3 PRO HD3 H 3.537 0.006 2 11 3 3 PRO CA C 58.309 0.156 1 12 3 3 PRO CB C 27.792 0.156 1 13 3 3 PRO CG C 24.748 0.156 1 14 3 3 PRO CD C 47.871 0.156 1 15 4 4 ARG H H 8.483 0.006 1 16 4 4 ARG HA H 4.221 0.006 1 17 4 4 ARG HB2 H 1.677 0.006 2 18 4 4 ARG HB3 H 1.677 0.006 2 19 4 4 ARG HG2 H 1.577 0.006 2 20 4 4 ARG HG3 H 1.577 0.006 2 21 4 4 ARG HD2 H 3.080 0.006 2 22 4 4 ARG HD3 H 3.080 0.006 2 23 4 4 ARG CA C 53.575 0.156 1 24 4 4 ARG CB C 28.467 0.156 1 25 4 4 ARG CG C 24.545 0.156 1 26 4 4 ARG CD C 40.866 0.156 1 27 4 4 ARG N N 121.678 0.133 1 28 5 5 GLY H H 8.344 0.006 1 29 5 5 GLY HA2 H 3.887 0.006 2 30 5 5 GLY HA3 H 3.820 0.006 2 31 5 5 GLY CA C 42.668 0.156 1 32 5 5 GLY N N 109.928 0.133 1 33 6 6 ARG H H 8.144 0.006 1 34 6 6 ARG HA H 4.142 0.006 1 35 6 6 ARG HB2 H 1.538 0.006 2 36 6 6 ARG HB3 H 1.538 0.006 2 37 6 6 ARG HG2 H 1.301 0.006 2 38 6 6 ARG HG3 H 1.301 0.006 2 39 6 6 ARG HD2 H 2.946 0.006 1 40 6 6 ARG HD3 H 2.946 0.006 1 41 6 6 ARG CA C 53.519 0.156 1 42 6 6 ARG CB C 28.218 0.156 1 43 6 6 ARG CG C 24.247 0.156 1 44 6 6 ARG CD C 40.745 0.156 1 45 6 6 ARG N N 120.896 0.133 1 46 7 7 TYR H H 8.218 0.006 1 47 7 7 TYR HA H 4.560 0.006 1 48 7 7 TYR HB2 H 3.030 0.006 2 49 7 7 TYR HB3 H 2.817 0.006 2 50 7 7 TYR HD1 H 7.041 0.006 3 51 7 7 TYR HD2 H 7.041 0.006 3 52 7 7 TYR HE1 H 6.735 0.006 3 53 7 7 TYR HE2 H 6.735 0.006 3 54 7 7 TYR CA C 54.805 0.156 1 55 7 7 TYR CB C 36.504 0.156 1 56 7 7 TYR CD1 C 130.820 0.156 1 57 7 7 TYR CE1 C 115.595 0.156 3 58 7 7 TYR N N 121.118 0.133 1 59 8 8 GLY H H 8.021 0.006 1 60 8 8 GLY HA2 H 3.941 0.006 1 61 8 8 GLY HA3 H 3.941 0.006 1 62 8 8 GLY CA C 41.905 0.156 1 63 8 8 GLY N N 110.613 0.133 1 64 9 9 PRO HA H 4.567 0.006 1 65 9 9 PRO HB2 H 2.220 0.006 2 66 9 9 PRO HB3 H 1.827 0.006 2 67 9 9 PRO HG2 H 1.923 0.006 2 68 9 9 PRO HG3 H 1.923 0.006 2 69 9 9 PRO HD2 H 3.478 0.006 2 70 9 9 PRO HD3 H 3.478 0.006 2 71 9 9 PRO CA C 58.800 0.156 1 72 9 9 PRO CB C 28.361 0.156 1 73 9 9 PRO CG C 24.554 0.156 1 74 9 9 PRO CD C 47.055 0.156 1 75 10 10 PRO HA H 4.364 0.006 1 76 10 10 PRO HB2 H 2.203 0.006 2 77 10 10 PRO HB3 H 2.203 0.006 2 78 10 10 PRO HG2 H 1.934 0.006 2 79 10 10 PRO HG3 H 1.934 0.006 2 80 10 10 PRO HD2 H 3.537 0.006 2 81 10 10 PRO HD3 H 3.701 0.006 2 82 10 10 PRO CA C 60.414 0.156 1 83 10 10 PRO CB C 29.467 0.156 1 84 10 10 PRO CG C 24.855 0.156 1 85 10 10 PRO CD C 47.764 0.156 1 86 11 11 SER H H 8.263 0.006 1 87 11 11 SER HA H 4.394 0.006 1 88 11 11 SER HB2 H 3.776 0.006 2 89 11 11 SER HB3 H 3.776 0.006 2 90 11 11 SER CA C 55.641 0.156 1 91 11 11 SER CB C 61.349 0.156 1 92 11 11 SER N N 116.042 0.133 1 93 12 12 ARG H H 8.317 0.006 1 94 12 12 ARG HA H 4.289 0.006 1 95 12 12 ARG HB2 H 1.793 0.006 2 96 12 12 ARG HB3 H 1.672 0.006 2 97 12 12 ARG HG2 H 1.545 0.006 2 98 12 12 ARG HG3 H 1.545 0.006 2 99 12 12 ARG HD2 H 3.062 0.006 2 100 12 12 ARG HD3 H 3.062 0.006 2 101 12 12 ARG CA C 53.311 0.156 1 102 12 12 ARG CB C 28.726 0.156 1 103 12 12 ARG CG C 24.477 0.156 1 104 12 12 ARG CD C 40.866 0.156 1 105 12 12 ARG N N 123.432 0.133 1 106 13 13 ARG H H 7.967 0.006 1 107 13 13 ARG HB2 H 1.412 0.006 2 108 13 13 ARG HB3 H 1.412 0.006 2 109 13 13 ARG HG2 H 1.171 0.006 2 110 13 13 ARG HG3 H 1.334 0.006 2 111 13 13 ARG HD2 H 2.578 0.006 2 112 13 13 ARG HD3 H 2.578 0.006 2 113 13 13 ARG CB C 28.583 0.156 1 114 13 13 ARG CG C 23.990 0.156 1 115 13 13 ARG CD C 37.921 0.156 1 116 13 13 ARG N N 119.550 0.133 1 117 14 14 SER H H 8.660 0.006 1 118 14 14 SER HA H 4.588 0.006 1 119 14 14 SER HB2 H 3.661 0.006 2 120 14 14 SER HB3 H 3.988 0.006 2 121 14 14 SER CA C 54.505 0.156 1 122 14 14 SER CB C 63.906 0.156 1 123 14 14 SER N N 117.366 0.133 1 124 15 15 GLU H H 8.472 0.006 1 125 15 15 GLU HA H 4.312 0.006 1 126 15 15 GLU HB2 H 1.803 0.006 2 127 15 15 GLU HB3 H 2.137 0.006 2 128 15 15 GLU HG2 H 2.136 0.006 2 129 15 15 GLU HG3 H 2.189 0.006 2 130 15 15 GLU CA C 52.947 0.156 1 131 15 15 GLU CB C 27.107 0.156 1 132 15 15 GLU CG C 33.440 0.156 1 133 15 15 GLU N N 116.212 0.133 1 134 16 16 ASN H H 8.326 0.006 1 135 16 16 ASN HA H 4.997 0.006 1 136 16 16 ASN HB2 H 2.626 0.006 2 137 16 16 ASN HB3 H 3.422 0.006 2 138 16 16 ASN HD21 H 6.905 0.006 1 139 16 16 ASN HD22 H 6.604 0.006 1 140 16 16 ASN CA C 49.931 0.156 1 141 16 16 ASN CB C 34.311 0.156 1 142 16 16 ASN N N 120.295 0.133 1 143 16 16 ASN ND2 N 113.807 0.133 1 144 17 17 ARG H H 7.726 0.006 1 145 17 17 ARG HA H 5.269 0.006 1 146 17 17 ARG HB2 H 1.805 0.006 2 147 17 17 ARG HB3 H 1.643 0.006 2 148 17 17 ARG HG2 H 1.544 0.006 2 149 17 17 ARG HG3 H 1.430 0.006 2 150 17 17 ARG HD2 H 3.223 0.006 2 151 17 17 ARG HD3 H 3.223 0.006 2 152 17 17 ARG CA C 52.840 0.156 1 153 17 17 ARG CB C 31.422 0.156 1 154 17 17 ARG CG C 26.007 0.156 1 155 17 17 ARG CD C 40.725 0.156 1 156 17 17 ARG N N 123.774 0.133 1 157 18 18 VAL H H 9.197 0.006 1 158 18 18 VAL HA H 5.042 0.006 1 159 18 18 VAL HB H 2.108 0.006 1 160 18 18 VAL HG1 H 0.815 0.006 2 161 18 18 VAL HG2 H 0.881 0.006 2 162 18 18 VAL CA C 56.090 0.156 1 163 18 18 VAL CB C 31.746 0.156 1 164 18 18 VAL CG1 C 20.657 0.156 2 165 18 18 VAL CG2 C 18.457 0.156 2 166 18 18 VAL N N 117.634 0.133 1 167 19 19 VAL H H 9.111 0.006 1 168 19 19 VAL HA H 4.925 0.006 1 169 19 19 VAL HB H 1.916 0.006 1 170 19 19 VAL HG1 H 0.932 0.006 2 171 19 19 VAL HG2 H 0.906 0.006 2 172 19 19 VAL CA C 57.771 0.156 1 173 19 19 VAL CB C 31.575 0.156 1 174 19 19 VAL CG1 C 18.595 0.156 2 175 19 19 VAL CG2 C 18.507 0.156 2 176 19 19 VAL N N 119.956 0.133 1 177 20 20 VAL H H 8.678 0.006 1 178 20 20 VAL HA H 5.369 0.006 1 179 20 20 VAL HB H 1.546 0.006 1 180 20 20 VAL HG1 H 0.797 0.006 2 181 20 20 VAL HG2 H 0.763 0.006 2 182 20 20 VAL CA C 56.514 0.156 1 183 20 20 VAL CB C 32.047 0.156 1 184 20 20 VAL CG1 C 19.109 0.156 2 185 20 20 VAL CG2 C 19.600 0.156 2 186 20 20 VAL N N 125.976 0.133 1 187 21 21 SER H H 8.917 0.006 1 188 21 21 SER HA H 5.075 0.006 1 189 21 21 SER HB2 H 3.775 0.006 2 190 21 21 SER HB3 H 3.833 0.006 2 191 21 21 SER CA C 54.228 0.156 1 192 21 21 SER CB C 63.312 0.156 1 193 21 21 SER N N 117.905 0.133 1 194 22 22 GLY H H 8.079 0.006 1 195 22 22 GLY HA2 H 4.317 0.006 2 196 22 22 GLY HA3 H 3.578 0.006 2 197 22 22 GLY CA C 42.465 0.156 1 198 22 22 GLY N N 108.144 0.133 1 199 23 23 LEU H H 8.485 0.006 1 200 23 23 LEU HA H 3.423 0.006 1 201 23 23 LEU HB2 H 1.229 0.006 2 202 23 23 LEU HB3 H 0.819 0.006 2 203 23 23 LEU HG H 0.898 0.006 1 204 23 23 LEU HD1 H -0.360 0.006 2 205 23 23 LEU HD2 H 0.310 0.006 2 206 23 23 LEU CA C 50.873 0.156 1 207 23 23 LEU CB C 38.078 0.156 1 208 23 23 LEU CG C 24.594 0.156 1 209 23 23 LEU CD1 C 20.790 0.156 2 210 23 23 LEU CD2 C 23.170 0.156 2 211 23 23 LEU N N 119.379 0.133 1 212 24 24 PRO HB2 H 1.944 0.006 2 213 24 24 PRO HB3 H 1.944 0.006 2 214 24 24 PRO HG2 H 1.858 0.006 2 215 24 24 PRO HG3 H 1.744 0.006 2 216 24 24 PRO HD2 H 3.332 0.006 2 217 24 24 PRO HD3 H 3.119 0.006 2 218 24 24 PRO CB C 27.899 0.156 1 219 24 24 PRO CG C 24.191 0.156 1 220 24 24 PRO CD C 47.109 0.156 1 221 25 25 PRO HA H 4.258 0.006 1 222 25 25 PRO HB2 H 2.317 0.006 2 223 25 25 PRO HB3 H 1.974 0.006 2 224 25 25 PRO HG2 H 2.176 0.006 2 225 25 25 PRO HG3 H 1.974 0.006 2 226 25 25 PRO HD2 H 3.808 0.006 2 227 25 25 PRO HD3 H 3.723 0.006 2 228 25 25 PRO CA C 62.759 0.156 1 229 25 25 PRO CB C 29.229 0.156 1 230 25 25 PRO CG C 25.200 0.156 1 231 25 25 PRO CD C 48.059 0.156 1 232 26 26 SER H H 7.309 0.006 1 233 26 26 SER HA H 4.319 0.006 1 234 26 26 SER HB2 H 3.668 0.006 2 235 26 26 SER HB3 H 3.777 0.006 2 236 26 26 SER CA C 55.722 0.156 1 237 26 26 SER CB C 61.171 0.156 1 238 26 26 SER N N 106.249 0.133 1 239 27 27 GLY H H 8.075 0.006 1 240 27 27 GLY HA2 H 3.199 0.006 2 241 27 27 GLY HA3 H 4.521 0.006 2 242 27 27 GLY CA C 44.204 0.156 1 243 27 27 GLY N N 107.883 0.133 1 244 28 28 SER H H 9.021 0.006 1 245 28 28 SER HA H 4.903 0.006 1 246 28 28 SER HB2 H 3.781 0.006 2 247 28 28 SER HB3 H 4.265 0.006 2 248 28 28 SER CA C 53.260 0.156 1 249 28 28 SER CB C 64.609 0.156 1 250 28 28 SER N N 123.917 0.133 1 251 29 29 TRP H H 9.042 0.006 1 252 29 29 TRP HA H 4.024 0.006 1 253 29 29 TRP HB2 H 3.097 0.006 2 254 29 29 TRP HB3 H 3.200 0.006 2 255 29 29 TRP HD1 H 7.360 0.006 1 256 29 29 TRP HE1 H 10.079 0.006 1 257 29 29 TRP HE3 H 7.111 0.006 1 258 29 29 TRP HZ2 H 7.395 0.006 1 259 29 29 TRP HZ3 H 6.868 0.006 1 260 29 29 TRP HH2 H 7.126 0.006 1 261 29 29 TRP CA C 58.064 0.156 1 262 29 29 TRP CB C 25.222 0.156 1 263 29 29 TRP CD1 C 125.958 0.156 1 264 29 29 TRP CE3 C 117.677 0.156 1 265 29 29 TRP CZ2 C 112.720 0.156 1 266 29 29 TRP CZ3 C 118.949 0.156 1 267 29 29 TRP CH2 C 122.155 0.156 1 268 29 29 TRP N N 120.079 0.133 1 269 29 29 TRP NE1 N 130.222 0.133 1 270 30 30 GLN H H 7.587 0.006 1 271 30 30 GLN HA H 3.194 0.006 1 272 30 30 GLN HB2 H 1.419 0.006 2 273 30 30 GLN HB3 H 1.214 0.006 2 274 30 30 GLN HG2 H 1.759 0.006 2 275 30 30 GLN HG3 H 0.904 0.006 2 276 30 30 GLN HE21 H 7.272 0.006 1 277 30 30 GLN HE22 H 6.357 0.006 1 278 30 30 GLN CA C 56.966 0.156 1 279 30 30 GLN CB C 24.684 0.156 1 280 30 30 GLN CG C 30.430 0.156 1 281 30 30 GLN N N 123.085 0.133 1 282 30 30 GLN NE2 N 112.023 0.133 1 283 31 31 ASP H H 7.697 0.006 1 284 31 31 ASP HA H 4.150 0.006 1 285 31 31 ASP HB2 H 3.301 0.006 2 286 31 31 ASP HB3 H 2.708 0.006 2 287 31 31 ASP CA C 54.335 0.156 1 288 31 31 ASP CB C 39.272 0.156 1 289 31 31 ASP N N 120.127 0.133 1 290 32 32 LEU H H 8.260 0.006 1 291 32 32 LEU HA H 4.205 0.006 1 292 32 32 LEU HB2 H 1.125 0.006 2 293 32 32 LEU HB3 H 1.938 0.006 2 294 32 32 LEU HG H 0.586 0.006 1 295 32 32 LEU HD1 H 0.748 0.006 2 296 32 32 LEU HD2 H 0.704 0.006 2 297 32 32 LEU CA C 55.539 0.156 1 298 32 32 LEU CB C 39.001 0.156 1 299 32 32 LEU CG C 24.508 0.156 1 300 32 32 LEU CD1 C 20.978 0.156 2 301 32 32 LEU CD2 C 19.775 0.156 2 302 32 32 LEU N N 122.010 0.133 1 303 33 33 LYS H H 8.506 0.006 1 304 33 33 LYS HA H 3.512 0.006 1 305 33 33 LYS HB2 H 1.919 0.006 2 306 33 33 LYS HB3 H 1.614 0.006 2 307 33 33 LYS HG2 H 1.193 0.006 2 308 33 33 LYS HG3 H 1.193 0.006 2 309 33 33 LYS HD2 H 1.570 0.006 2 310 33 33 LYS HD3 H 1.570 0.006 2 311 33 33 LYS HE2 H 2.833 0.006 2 312 33 33 LYS HE3 H 2.833 0.006 2 313 33 33 LYS CA C 58.485 0.156 1 314 33 33 LYS CB C 29.639 0.156 1 315 33 33 LYS CG C 22.917 0.156 1 316 33 33 LYS CD C 27.011 0.156 1 317 33 33 LYS CE C 39.527 0.156 1 318 33 33 LYS N N 120.333 0.133 1 319 34 34 ASP H H 8.353 0.006 1 320 34 34 ASP HA H 4.283 0.006 1 321 34 34 ASP HB2 H 2.711 0.006 2 322 34 34 ASP HB3 H 2.602 0.006 2 323 34 34 ASP CA C 54.882 0.156 1 324 34 34 ASP CB C 37.540 0.156 1 325 34 34 ASP N N 117.666 0.133 1 326 35 35 HIS H H 7.943 0.006 1 327 35 35 HIS HA H 4.107 0.006 1 328 35 35 HIS HB2 H 3.173 0.006 2 329 35 35 HIS HB3 H 3.255 0.006 2 330 35 35 HIS CA C 57.324 0.156 1 331 35 35 HIS CB C 30.265 0.156 1 332 35 35 HIS N N 119.654 0.133 1 333 36 36 MET H H 7.812 0.006 1 334 36 36 MET HA H 4.572 0.006 1 335 36 36 MET HB2 H 2.960 0.006 2 336 36 36 MET HB3 H 2.641 0.006 2 337 36 36 MET HG2 H 2.150 0.006 2 338 36 36 MET HG3 H 2.001 0.006 2 339 36 36 MET HE H 1.963 0.006 1 340 36 36 MET CA C 52.172 0.156 1 341 36 36 MET CB C 31.060 0.156 1 342 36 36 MET CG C 28.942 0.156 1 343 36 36 MET CE C 15.695 0.156 1 344 36 36 MET N N 111.628 0.133 1 345 37 37 ARG H H 7.929 0.006 1 346 37 37 ARG HA H 4.633 0.006 1 347 37 37 ARG HB2 H 1.838 0.006 2 348 37 37 ARG HB3 H 2.037 0.006 2 349 37 37 ARG HG2 H 1.829 0.006 2 350 37 37 ARG HG3 H 1.654 0.006 2 351 37 37 ARG HD2 H 3.250 0.006 2 352 37 37 ARG HD3 H 3.250 0.006 2 353 37 37 ARG CA C 55.407 0.156 1 354 37 37 ARG CB C 27.001 0.156 1 355 37 37 ARG CG C 24.545 0.156 1 356 37 37 ARG CD C 40.979 0.156 1 357 37 37 ARG N N 119.419 0.133 1 358 38 38 GLU H H 7.524 0.006 1 359 38 38 GLU HA H 3.987 0.006 1 360 38 38 GLU HB2 H 2.060 0.006 2 361 38 38 GLU HB3 H 1.808 0.006 2 362 38 38 GLU HG2 H 2.225 0.006 2 363 38 38 GLU HG3 H 2.134 0.006 2 364 38 38 GLU CA C 55.587 0.156 1 365 38 38 GLU CB C 27.457 0.156 1 366 38 38 GLU CG C 33.696 0.156 1 367 38 38 GLU N N 118.450 0.133 1 368 39 39 ALA H H 7.958 0.006 1 369 39 39 ALA HA H 3.979 0.006 1 370 39 39 ALA HB H 1.398 0.006 1 371 39 39 ALA CA C 50.226 0.156 1 372 39 39 ALA CB C 17.657 0.156 1 373 39 39 ALA N N 118.496 0.133 1 374 40 40 GLY H H 7.172 0.006 1 375 40 40 GLY HA2 H 4.464 0.006 2 376 40 40 GLY HA3 H 3.596 0.006 2 377 40 40 GLY CA C 41.520 0.156 1 378 40 40 GLY N N 101.970 0.133 1 379 41 41 ASP H H 7.917 0.006 1 380 41 41 ASP HA H 4.451 0.006 1 381 41 41 ASP HB2 H 2.610 0.006 2 382 41 41 ASP HB3 H 2.610 0.006 2 383 41 41 ASP CA C 53.248 0.156 1 384 41 41 ASP CB C 38.386 0.156 1 385 41 41 ASP N N 116.412 0.133 1 386 42 42 VAL H H 8.366 0.006 1 387 42 42 VAL HA H 4.026 0.006 1 388 42 42 VAL HB H 1.770 0.006 1 389 42 42 VAL HG1 H 0.610 0.006 2 390 42 42 VAL HG2 H 0.590 0.006 2 391 42 42 VAL CA C 58.823 0.156 1 392 42 42 VAL CB C 31.944 0.156 1 393 42 42 VAL CG1 C 20.110 0.156 2 394 42 42 VAL CG2 C 19.136 0.156 2 395 42 42 VAL N N 128.043 0.133 1 396 43 43 CYS H H 8.800 0.006 1 397 43 43 CYS HA H 4.779 0.006 1 398 43 43 CYS HB2 H 2.456 0.006 2 399 43 43 CYS HB3 H 3.130 0.006 2 400 43 43 CYS CA C 54.138 0.156 1 401 43 43 CYS CB C 26.655 0.156 1 402 43 43 CYS N N 122.686 0.133 1 403 44 44 TYR H H 7.420 0.006 1 404 44 44 TYR HA H 4.436 0.006 1 405 44 44 TYR HB2 H 2.492 0.006 2 406 44 44 TYR HB3 H 3.259 0.006 2 407 44 44 TYR HD1 H 6.646 0.006 3 408 44 44 TYR HD2 H 6.646 0.006 3 409 44 44 TYR HE1 H 6.438 0.006 3 410 44 44 TYR HE2 H 6.438 0.006 3 411 44 44 TYR CA C 55.788 0.156 1 412 44 44 TYR CB C 39.803 0.156 1 413 44 44 TYR CD2 C 129.945 0.156 3 414 44 44 TYR CE2 C 115.612 0.156 3 415 44 44 TYR N N 122.582 0.133 1 416 45 45 ALA H H 7.107 0.006 1 417 45 45 ALA HA H 4.941 0.006 1 418 45 45 ALA HB H 1.142 0.006 1 419 45 45 ALA CA C 48.035 0.156 1 420 45 45 ALA CB C 20.239 0.156 1 421 45 45 ALA N N 127.108 0.133 1 422 46 46 ASP H H 8.463 0.006 1 423 46 46 ASP HA H 4.623 0.006 1 424 46 46 ASP HB2 H 2.143 0.006 2 425 46 46 ASP HB3 H 2.143 0.006 2 426 46 46 ASP CA C 50.519 0.156 1 427 46 46 ASP CB C 41.793 0.156 1 428 46 46 ASP N N 117.612 0.133 1 429 47 47 VAL H H 8.096 0.006 1 430 47 47 VAL HA H 4.246 0.006 1 431 47 47 VAL HB H 1.799 0.006 1 432 47 47 VAL HG1 H 0.703 0.006 2 433 47 47 VAL HG2 H 0.681 0.006 2 434 47 47 VAL CA C 58.057 0.156 1 435 47 47 VAL CB C 32.901 0.156 1 436 47 47 VAL CG1 C 19.622 0.156 2 437 47 47 VAL CG2 C 18.592 0.156 2 438 47 47 VAL N N 116.535 0.133 1 439 48 48 TYR H H 8.673 0.006 1 440 48 48 TYR HA H 4.943 0.006 1 441 48 48 TYR HB2 H 3.205 0.006 2 442 48 48 TYR HB3 H 2.941 0.006 2 443 48 48 TYR HD1 H 7.054 0.006 3 444 48 48 TYR HD2 H 7.054 0.006 3 445 48 48 TYR HE1 H 6.634 0.006 3 446 48 48 TYR HE2 H 6.634 0.006 3 447 48 48 TYR CA C 53.268 0.156 1 448 48 48 TYR CB C 36.185 0.156 1 449 48 48 TYR CD1 C 130.222 0.156 3 450 48 48 TYR CE1 C 115.462 0.156 3 451 48 48 TYR N N 124.428 0.133 1 452 49 49 ARG H H 8.520 0.006 1 453 49 49 ARG HA H 4.189 0.006 1 454 49 49 ARG HB2 H 1.987 0.006 2 455 49 49 ARG HB3 H 1.892 0.006 2 456 49 49 ARG HG2 H 1.653 0.006 2 457 49 49 ARG HG3 H 1.653 0.006 2 458 49 49 ARG HD2 H 3.182 0.006 2 459 49 49 ARG HD3 H 3.182 0.006 2 460 49 49 ARG CA C 55.114 0.156 1 461 49 49 ARG CB C 26.710 0.156 1 462 49 49 ARG CG C 24.626 0.156 1 463 49 49 ARG CD C 40.805 0.156 1 464 49 49 ARG N N 117.750 0.133 1 465 50 50 ASP H H 7.960 0.006 1 466 50 50 ASP HA H 4.580 0.006 1 467 50 50 ASP HB2 H 3.017 0.006 2 468 50 50 ASP HB3 H 2.473 0.006 2 469 50 50 ASP CA C 50.176 0.156 1 470 50 50 ASP CB C 37.905 0.156 1 471 50 50 ASP N N 117.696 0.133 1 472 51 51 GLY H H 8.053 0.006 1 473 51 51 GLY HA2 H 3.697 0.006 2 474 51 51 GLY HA3 H 4.201 0.006 2 475 51 51 GLY CA C 43.563 0.156 1 476 51 51 GLY N N 108.367 0.133 1 477 52 52 THR H H 7.637 0.006 1 478 52 52 THR HA H 5.497 0.006 1 479 52 52 THR HB H 4.297 0.006 1 480 52 52 THR HG2 H 1.050 0.006 1 481 52 52 THR CA C 57.040 0.156 1 482 52 52 THR CB C 69.847 0.156 1 483 52 52 THR CG2 C 19.233 0.156 1 484 52 52 THR N N 109.991 0.133 1 485 53 53 GLY H H 8.801 0.006 1 486 53 53 GLY HA2 H 3.613 0.006 2 487 53 53 GLY HA3 H 4.301 0.006 2 488 53 53 GLY CA C 43.298 0.156 1 489 53 53 GLY N N 105.727 0.133 1 490 54 54 VAL H H 8.585 0.006 1 491 54 54 VAL HA H 5.357 0.006 1 492 54 54 VAL HB H 2.017 0.006 1 493 54 54 VAL HG1 H 0.982 0.006 2 494 54 54 VAL HG2 H 0.982 0.006 2 495 54 54 VAL CA C 56.820 0.156 1 496 54 54 VAL CB C 33.723 0.156 1 497 54 54 VAL CG1 C 18.731 0.156 1 498 54 54 VAL N N 117.327 0.133 1 499 55 55 VAL H H 8.475 0.006 1 500 55 55 VAL HA H 4.631 0.006 1 501 55 55 VAL HB H 1.700 0.006 1 502 55 55 VAL HG1 H 0.713 0.006 2 503 55 55 VAL HG2 H 0.350 0.006 2 504 55 55 VAL CA C 57.980 0.156 1 505 55 55 VAL CB C 32.788 0.156 1 506 55 55 VAL CG1 C 19.861 0.156 2 507 55 55 VAL CG2 C 20.587 0.156 2 508 55 55 VAL N N 120.925 0.133 1 509 56 56 GLU H H 8.896 0.006 1 510 56 56 GLU HA H 4.998 0.006 1 511 56 56 GLU HB2 H 2.057 0.006 2 512 56 56 GLU HB3 H 2.057 0.006 2 513 56 56 GLU HG2 H 2.066 0.006 2 514 56 56 GLU HG3 H 2.066 0.006 2 515 56 56 GLU CA C 51.359 0.156 1 516 56 56 GLU CB C 29.074 0.156 1 517 56 56 GLU CG C 34.082 0.156 1 518 56 56 GLU N N 123.932 0.133 1 519 57 57 PHE H H 8.549 0.006 1 520 57 57 PHE HA H 4.989 0.006 1 521 57 57 PHE HB2 H 3.725 0.006 2 522 57 57 PHE HB3 H 2.502 0.006 2 523 57 57 PHE HD1 H 7.001 0.006 3 524 57 57 PHE HD2 H 7.041 0.006 3 525 57 57 PHE HE1 H 6.957 0.006 3 526 57 57 PHE HE2 H 6.957 0.006 3 527 57 57 PHE CA C 55.075 0.156 1 528 57 57 PHE CB C 39.280 0.156 1 529 57 57 PHE CD1 C 128.940 0.156 3 530 57 57 PHE CD2 C 128.966 0.156 3 531 57 57 PHE CE1 C 126.734 0.156 3 532 57 57 PHE N N 120.441 0.133 1 533 58 58 VAL H H 8.123 0.006 1 534 58 58 VAL HA H 3.572 0.006 1 535 58 58 VAL HB H 2.192 0.006 1 536 58 58 VAL HG1 H 0.943 0.006 2 537 58 58 VAL HG2 H 0.878 0.006 2 538 58 58 VAL CA C 64.393 0.156 1 539 58 58 VAL CB C 29.561 0.156 1 540 58 58 VAL CG1 C 18.782 0.156 2 541 58 58 VAL CG2 C 20.882 0.156 2 542 58 58 VAL N N 125.263 0.133 1 543 59 59 ARG H H 9.504 0.006 1 544 59 59 ARG HA H 4.713 0.006 1 545 59 59 ARG HB2 H 1.937 0.006 2 546 59 59 ARG HB3 H 1.937 0.006 2 547 59 59 ARG HG2 H 1.652 0.006 2 548 59 59 ARG HG3 H 1.718 0.006 2 549 59 59 ARG HD2 H 3.239 0.006 2 550 59 59 ARG HD3 H 3.239 0.006 2 551 59 59 ARG CA C 52.041 0.156 1 552 59 59 ARG CB C 29.608 0.156 1 553 59 59 ARG CG C 24.239 0.156 1 554 59 59 ARG CD C 41.013 0.156 1 555 59 59 ARG N N 117.434 0.133 1 556 60 60 LYS H H 8.955 0.006 1 557 60 60 LYS HA H 3.626 0.006 1 558 60 60 LYS HB2 H 1.699 0.006 2 559 60 60 LYS HB3 H 1.842 0.006 2 560 60 60 LYS HG2 H 1.345 0.006 2 561 60 60 LYS HG3 H 1.345 0.006 2 562 60 60 LYS HD2 H 1.634 0.006 2 563 60 60 LYS HD3 H 1.634 0.006 2 564 60 60 LYS HE2 H 2.909 0.006 2 565 60 60 LYS HE3 H 2.909 0.006 2 566 60 60 LYS CA C 57.425 0.156 1 567 60 60 LYS CB C 29.640 0.156 1 568 60 60 LYS CG C 22.326 0.156 1 569 60 60 LYS CD C 26.742 0.156 1 570 60 60 LYS CE C 39.562 0.156 1 571 60 60 LYS N N 127.390 0.133 1 572 61 61 GLU H H 9.814 0.006 1 573 61 61 GLU HA H 3.973 0.006 1 574 61 61 GLU HB2 H 1.884 0.006 1 575 61 61 GLU HB3 H 1.884 0.006 1 576 61 61 GLU HG2 H 2.216 0.006 2 577 61 61 GLU HG3 H 2.292 0.006 2 578 61 61 GLU CA C 56.872 0.156 1 579 61 61 GLU CB C 26.091 0.156 1 580 61 61 GLU CG C 33.916 0.156 1 581 61 61 GLU N N 117.610 0.133 1 582 62 62 ASP H H 6.760 0.006 1 583 62 62 ASP HA H 4.349 0.006 1 584 62 62 ASP HB2 H 2.741 0.006 2 585 62 62 ASP HB3 H 2.295 0.006 2 586 62 62 ASP CA C 53.423 0.156 1 587 62 62 ASP CB C 37.270 0.156 1 588 62 62 ASP N N 121.439 0.133 1 589 63 63 MET H H 6.863 0.006 1 590 63 63 MET HA H 3.070 0.006 1 591 63 63 MET HB2 H 2.396 0.006 2 592 63 63 MET HB3 H 1.774 0.006 2 593 63 63 MET HG2 H 2.291 0.006 2 594 63 63 MET HG3 H 2.004 0.006 2 595 63 63 MET HE H 2.050 0.006 1 596 63 63 MET CA C 56.211 0.156 1 597 63 63 MET CB C 30.414 0.156 1 598 63 63 MET CG C 28.553 0.156 1 599 63 63 MET CE C 14.993 0.156 1 600 63 63 MET N N 120.225 0.133 1 601 64 64 THR H H 7.900 0.006 1 602 64 64 THR HA H 3.663 0.006 1 603 64 64 THR HB H 4.058 0.006 1 604 64 64 THR HG2 H 1.127 0.006 1 605 64 64 THR CA C 63.733 0.156 1 606 64 64 THR CB C 65.692 0.156 1 607 64 64 THR CG2 C 19.568 0.156 1 608 64 64 THR N N 113.874 0.133 1 609 65 65 TYR H H 7.530 0.006 1 610 65 65 TYR HA H 4.005 0.006 1 611 65 65 TYR HB2 H 3.090 0.006 2 612 65 65 TYR HB3 H 3.090 0.006 2 613 65 65 TYR HD1 H 6.962 0.006 3 614 65 65 TYR HD2 H 6.962 0.006 3 615 65 65 TYR HE1 H 6.623 0.006 3 616 65 65 TYR HE2 H 6.623 0.006 3 617 65 65 TYR CA C 58.450 0.156 1 618 65 65 TYR CB C 35.698 0.156 1 619 65 65 TYR CD2 C 130.619 0.156 3 620 65 65 TYR CE2 C 115.099 0.156 3 621 65 65 TYR N N 122.573 0.133 1 622 66 66 ALA H H 8.144 0.006 1 623 66 66 ALA HA H 3.638 0.006 1 624 66 66 ALA HB H 1.280 0.006 1 625 66 66 ALA CA C 53.022 0.156 1 626 66 66 ALA CB C 16.582 0.156 1 627 66 66 ALA N N 120.898 0.133 1 628 67 67 VAL H H 7.602 0.006 1 629 67 67 VAL HA H 3.316 0.006 1 630 67 67 VAL HB H 2.027 0.006 1 631 67 67 VAL HG1 H 0.927 0.006 2 632 67 67 VAL HG2 H 0.936 0.006 2 633 67 67 VAL CA C 63.649 0.156 1 634 67 67 VAL CB C 29.462 0.156 1 635 67 67 VAL CG1 C 20.743 0.156 2 636 67 67 VAL CG2 C 18.969 0.156 2 637 67 67 VAL N N 115.474 0.133 1 638 68 68 ARG H H 7.531 0.006 1 639 68 68 ARG HA H 4.042 0.006 1 640 68 68 ARG HB2 H 1.747 0.006 2 641 68 68 ARG HB3 H 1.697 0.006 2 642 68 68 ARG HG2 H 1.534 0.006 2 643 68 68 ARG HG3 H 1.693 0.006 2 644 68 68 ARG HD2 H 3.087 0.006 2 645 68 68 ARG HD3 H 3.087 0.006 2 646 68 68 ARG CA C 55.989 0.156 1 647 68 68 ARG CB C 28.452 0.156 1 648 68 68 ARG CG C 25.067 0.156 1 649 68 68 ARG CD C 40.983 0.156 1 650 68 68 ARG N N 116.635 0.133 1 651 69 69 LYS H H 8.664 0.006 1 652 69 69 LYS HA H 4.221 0.006 1 653 69 69 LYS HB2 H 1.262 0.006 2 654 69 69 LYS HB3 H 1.069 0.006 2 655 69 69 LYS HG2 H 0.917 0.006 2 656 69 69 LYS HG3 H 0.898 0.006 2 657 69 69 LYS HD2 H 1.278 0.006 2 658 69 69 LYS HD3 H 1.352 0.006 2 659 69 69 LYS HE2 H 2.780 0.006 2 660 69 69 LYS HE3 H 2.780 0.006 2 661 69 69 LYS CA C 53.569 0.156 1 662 69 69 LYS CB C 30.993 0.156 1 663 69 69 LYS CG C 21.782 0.156 1 664 69 69 LYS CD C 25.560 0.156 1 665 69 69 LYS CE C 39.524 0.156 1 666 69 69 LYS N N 115.566 0.133 1 667 70 70 LEU H H 8.164 0.006 1 668 70 70 LEU HA H 4.826 0.006 1 669 70 70 LEU HB2 H 2.185 0.006 2 670 70 70 LEU HB3 H 1.459 0.006 2 671 70 70 LEU HG H 1.119 0.006 1 672 70 70 LEU HD1 H 0.807 0.006 2 673 70 70 LEU HD2 H 0.807 0.006 2 674 70 70 LEU CA C 51.486 0.156 1 675 70 70 LEU CB C 39.265 0.156 1 676 70 70 LEU CG C 24.963 0.156 1 677 70 70 LEU CD1 C 20.967 0.156 1 678 70 70 LEU N N 114.943 0.133 1 679 71 71 ASP H H 6.910 0.006 1 680 71 71 ASP HA H 4.392 0.006 1 681 71 71 ASP HB2 H 3.221 0.006 2 682 71 71 ASP HB3 H 2.549 0.006 2 683 71 71 ASP CA C 54.184 0.156 1 684 71 71 ASP CB C 39.463 0.156 1 685 71 71 ASP N N 119.864 0.133 1 686 72 72 ASN H H 9.037 0.006 1 687 72 72 ASN HA H 4.681 0.006 1 688 72 72 ASN HB2 H 2.480 0.006 2 689 72 72 ASN HB3 H 3.214 0.006 2 690 72 72 ASN HD21 H 6.252 0.006 1 691 72 72 ASN HD22 H 7.442 0.006 1 692 72 72 ASN CA C 51.702 0.156 1 693 72 72 ASN CB C 35.060 0.156 1 694 72 72 ASN N N 123.602 0.133 1 695 72 72 ASN ND2 N 110.460 0.133 1 696 73 73 THR H H 7.187 0.006 1 697 73 73 THR HA H 4.674 0.006 1 698 73 73 THR HB H 4.343 0.006 1 699 73 73 THR HG2 H 1.321 0.006 1 700 73 73 THR CA C 57.397 0.156 1 701 73 73 THR CB C 70.412 0.156 1 702 73 73 THR CG2 C 21.425 0.156 1 703 73 73 THR N N 105.063 0.133 1 704 74 74 LYS H H 8.384 0.006 1 705 74 74 LYS HA H 3.656 0.006 1 706 74 74 LYS HB2 H 1.594 0.006 2 707 74 74 LYS HB3 H 1.159 0.006 2 708 74 74 LYS HG2 H 0.580 0.006 2 709 74 74 LYS HG3 H 0.780 0.006 2 710 74 74 LYS HD2 H 1.457 0.006 2 711 74 74 LYS HD3 H 1.457 0.006 2 712 74 74 LYS HE2 H 2.730 0.006 2 713 74 74 LYS HE3 H 2.730 0.006 2 714 74 74 LYS CA C 53.833 0.156 1 715 74 74 LYS CB C 29.905 0.156 1 716 74 74 LYS CG C 22.561 0.156 1 717 74 74 LYS CD C 26.941 0.156 1 718 74 74 LYS CE C 39.230 0.156 1 719 74 74 LYS N N 120.141 0.133 1 720 75 75 PHE H H 9.243 0.006 1 721 75 75 PHE HA H 4.316 0.006 1 722 75 75 PHE HB2 H 2.742 0.006 2 723 75 75 PHE HB3 H 2.116 0.006 2 724 75 75 PHE HD1 H 6.423 0.006 3 725 75 75 PHE HD2 H 6.423 0.006 3 726 75 75 PHE HE1 H 6.642 0.006 3 727 75 75 PHE HE2 H 6.642 0.006 3 728 75 75 PHE CA C 53.203 0.156 1 729 75 75 PHE CB C 40.456 0.156 1 730 75 75 PHE CD2 C 129.418 0.156 1 731 75 75 PHE CE2 C 127.075 0.156 3 732 75 75 PHE N N 132.829 0.133 1 733 76 76 ARG H H 8.293 0.006 1 734 76 76 ARG HA H 4.798 0.006 1 735 76 76 ARG HB2 H 1.408 0.006 2 736 76 76 ARG HB3 H 1.224 0.006 2 737 76 76 ARG HG2 H 1.041 0.006 2 738 76 76 ARG HG3 H 1.041 0.006 2 739 76 76 ARG HD2 H 2.941 0.006 2 740 76 76 ARG HD3 H 2.941 0.006 2 741 76 76 ARG CA C 50.981 0.156 1 742 76 76 ARG CB C 30.374 0.156 1 743 76 76 ARG CG C 24.570 0.156 1 744 76 76 ARG CD C 40.924 0.156 1 745 76 76 ARG N N 128.489 0.133 1 746 77 77 SER H H 9.107 0.006 1 747 77 77 SER HA H 4.278 0.006 1 748 77 77 SER HB2 H 3.608 0.006 1 749 77 77 SER HB3 H 3.608 0.006 1 750 77 77 SER CA C 53.406 0.156 1 751 77 77 SER CB C 63.802 0.156 1 752 77 77 SER N N 120.971 0.133 1 753 78 78 HIS H H 9.696 0.006 1 754 78 78 HIS HA H 4.375 0.006 1 755 78 78 HIS HB2 H 3.907 0.006 2 756 78 78 HIS HB3 H 3.376 0.006 2 757 78 78 HIS CA C 55.891 0.156 1 758 78 78 HIS CB C 24.239 0.156 1 759 78 78 HIS N N 118.463 0.133 1 760 79 79 GLU H H 7.053 0.006 1 761 79 79 GLU HA H 4.343 0.006 1 762 79 79 GLU HB2 H 2.175 0.006 2 763 79 79 GLU HB3 H 1.234 0.006 2 764 79 79 GLU HG2 H 1.613 0.006 2 765 79 79 GLU HG3 H 1.768 0.006 2 766 79 79 GLU CA C 52.940 0.156 1 767 79 79 GLU CB C 27.513 0.156 1 768 79 79 GLU CG C 33.646 0.156 1 769 79 79 GLU N N 116.714 0.133 1 770 80 80 GLY H H 7.835 0.006 1 771 80 80 GLY HA2 H 3.268 0.006 2 772 80 80 GLY HA3 H 4.104 0.006 2 773 80 80 GLY CA C 42.637 0.156 1 774 80 80 GLY N N 108.106 0.133 1 775 81 81 GLU H H 7.067 0.006 1 776 81 81 GLU HA H 4.334 0.006 1 777 81 81 GLU HB2 H 1.837 0.006 2 778 81 81 GLU HB3 H 1.588 0.006 2 779 81 81 GLU HG2 H 2.140 0.006 2 780 81 81 GLU HG3 H 2.038 0.006 2 781 81 81 GLU CA C 53.727 0.156 1 782 81 81 GLU CB C 29.478 0.156 1 783 81 81 GLU CG C 35.148 0.156 1 784 81 81 GLU N N 119.017 0.133 1 785 82 82 THR H H 8.499 0.006 1 786 82 82 THR HA H 5.771 0.006 1 787 82 82 THR HB H 3.785 0.006 1 788 82 82 THR HG2 H 0.976 0.006 1 789 82 82 THR CA C 56.694 0.156 1 790 82 82 THR CB C 69.359 0.156 1 791 82 82 THR CG2 C 18.591 0.156 1 792 82 82 THR N N 114.312 0.133 1 793 83 83 ALA H H 8.674 0.006 1 794 83 83 ALA HA H 4.441 0.006 1 795 83 83 ALA HB H 1.351 0.006 1 796 83 83 ALA CA C 49.097 0.156 1 797 83 83 ALA CB C 21.499 0.156 1 798 83 83 ALA N N 123.125 0.133 1 799 84 84 TYR H H 8.708 0.006 1 800 84 84 TYR HA H 4.973 0.006 1 801 84 84 TYR HB2 H 2.692 0.006 1 802 84 84 TYR HB3 H 2.742 0.006 1 803 84 84 TYR HD1 H 6.887 0.006 3 804 84 84 TYR HD2 H 6.887 0.006 3 805 84 84 TYR HE1 H 6.773 0.006 3 806 84 84 TYR HE2 H 6.773 0.006 3 807 84 84 TYR CA C 55.900 0.156 1 808 84 84 TYR CB C 36.152 0.156 1 809 84 84 TYR CD2 C 130.510 0.156 3 810 84 84 TYR CE2 C 114.802 0.156 3 811 84 84 TYR N N 120.587 0.133 1 812 85 85 ILE H H 8.182 0.006 1 813 85 85 ILE HA H 4.852 0.006 1 814 85 85 ILE HB H 1.726 0.006 1 815 85 85 ILE HG12 H 1.075 0.006 2 816 85 85 ILE HG13 H 1.481 0.006 2 817 85 85 ILE HG2 H 0.331 0.006 1 818 85 85 ILE HD1 H 0.413 0.006 1 819 85 85 ILE CA C 56.929 0.156 1 820 85 85 ILE CB C 38.375 0.156 1 821 85 85 ILE CG1 C 22.294 0.156 1 822 85 85 ILE CG2 C 15.252 0.156 1 823 85 85 ILE CD1 C 12.028 0.156 1 824 85 85 ILE N N 116.081 0.133 1 825 86 86 ARG H H 8.250 0.006 1 826 86 86 ARG HA H 5.237 0.006 1 827 86 86 ARG HB2 H 1.713 0.006 2 828 86 86 ARG HB3 H 1.713 0.006 2 829 86 86 ARG HG2 H 1.636 0.006 2 830 86 86 ARG HG3 H 1.473 0.006 2 831 86 86 ARG HD2 H 3.048 0.006 2 832 86 86 ARG HD3 H 3.203 0.006 2 833 86 86 ARG CA C 49.147 0.156 1 834 86 86 ARG CB C 27.473 0.156 1 835 86 86 ARG CG C 23.038 0.156 1 836 86 86 ARG CD C 38.365 0.156 1 837 86 86 ARG N N 117.289 0.133 1 838 87 87 VAL H H 8.983 0.006 1 839 87 87 VAL HA H 4.633 0.006 1 840 87 87 VAL HB H 1.742 0.006 1 841 87 87 VAL HG1 H 0.763 0.006 2 842 87 87 VAL HG2 H 0.687 0.006 2 843 87 87 VAL CA C 58.639 0.156 1 844 87 87 VAL CB C 32.629 0.156 1 845 87 87 VAL CG1 C 19.254 0.156 2 846 87 87 VAL N N 121.679 0.133 1 847 88 88 LYS H H 8.679 0.006 1 848 88 88 LYS HA H 4.753 0.006 1 849 88 88 LYS HB2 H 1.787 0.006 2 850 88 88 LYS HB3 H 1.676 0.006 2 851 88 88 LYS HG2 H 1.368 0.006 2 852 88 88 LYS HG3 H 1.221 0.006 2 853 88 88 LYS HD2 H 1.574 0.006 2 854 88 88 LYS HD3 H 1.574 0.006 2 855 88 88 LYS HE2 H 2.836 0.006 2 856 88 88 LYS HE3 H 2.836 0.006 2 857 88 88 LYS CA C 51.898 0.156 1 858 88 88 LYS CB C 34.143 0.156 1 859 88 88 LYS CG C 21.608 0.156 1 860 88 88 LYS CD C 26.896 0.156 1 861 88 88 LYS CE C 39.587 0.156 1 862 88 88 LYS N N 123.579 0.133 1 863 89 89 VAL H H 8.454 0.006 1 864 89 89 VAL HA H 4.125 0.006 1 865 89 89 VAL HB H 2.086 0.006 1 866 89 89 VAL HG1 H 1.053 0.006 2 867 89 89 VAL HG2 H 1.006 0.006 2 868 89 89 VAL CA C 61.040 0.156 1 869 89 89 VAL CB C 30.341 0.156 1 870 89 89 VAL CG1 C 19.304 0.156 2 871 89 89 VAL CG2 C 19.141 0.156 2 872 89 89 VAL N N 119.787 0.133 1 873 90 90 ASP H H 7.912 0.006 1 874 90 90 ASP HA H 4.458 0.006 1 875 90 90 ASP HB2 H 2.451 0.006 2 876 90 90 ASP HB3 H 2.317 0.006 2 877 90 90 ASP CA C 53.201 0.156 1 878 90 90 ASP CB C 41.388 0.156 1 879 90 90 ASP N N 130.188 0.133 1 stop_ save_