data_17705 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; na1 ; _BMRB_accession_number 17705 _BMRB_flat_file_name bmr17705.str _Entry_type original _Submission_date 2011-06-15 _Accession_date 2011-06-15 _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 Daubner Gerrit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 264 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-17 update BMRB 'update entry citation' 2011-10-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_SRSF2_RRM_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A syn-anti conformational difference allows SRSF2 to recognize guanines and cytosines equally well.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22002536 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Daubner Gerrit M. . 2 Clery Antoine . . 3 Jayne Sandrine . . 4 Stevenin James . . 5 Allain 'Frederic H-T' . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 31 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 162 _Page_last 174 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SRSF2_RRM _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SRSF2_RRM $SRSF2_RRM 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_SRSF2_RRM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SRSF2_RRM _Molecular_mass 11705.210 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MASMTGGQQMGRGSMSYGRP PPDVEGMTSLKVDNLTYRTS PDTLRRVFEKYGRVGDVYIP RDRYTKESRGFAFVRFHDKR DAEDAMDAMDGAVLDGRELR VQMARYGRPPDSHHS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -33 MET 2 -32 GLY 3 -31 SER 4 -30 SER 5 -29 HIS 6 -28 HIS 7 -27 HIS 8 -26 HIS 9 -25 HIS 10 -24 HIS 11 -23 SER 12 -22 SER 13 -21 GLY 14 -20 LEU 15 -19 VAL 16 -18 PRO 17 -17 ARG 18 -16 GLY 19 -15 SER 20 -14 HIS 21 -13 MET 22 -12 ALA 23 -11 SER 24 -10 MET 25 -9 THR 26 -8 GLY 27 -7 GLY 28 -6 GLN 29 -5 GLN 30 -4 MET 31 -3 GLY 32 -2 ARG 33 -1 GLY 34 0 SER 35 1 MET 36 2 SER 37 3 TYR 38 4 GLY 39 5 ARG 40 6 PRO 41 7 PRO 42 8 PRO 43 9 ASP 44 10 VAL 45 11 GLU 46 12 GLY 47 13 MET 48 14 THR 49 15 SER 50 16 LEU 51 17 LYS 52 18 VAL 53 19 ASP 54 20 ASN 55 21 LEU 56 22 THR 57 23 TYR 58 24 ARG 59 25 THR 60 26 SER 61 27 PRO 62 28 ASP 63 29 THR 64 30 LEU 65 31 ARG 66 32 ARG 67 33 VAL 68 34 PHE 69 35 GLU 70 36 LYS 71 37 TYR 72 38 GLY 73 39 ARG 74 40 VAL 75 41 GLY 76 42 ASP 77 43 VAL 78 44 TYR 79 45 ILE 80 46 PRO 81 47 ARG 82 48 ASP 83 49 ARG 84 50 TYR 85 51 THR 86 52 LYS 87 53 GLU 88 54 SER 89 55 ARG 90 56 GLY 91 57 PHE 92 58 ALA 93 59 PHE 94 60 VAL 95 61 ARG 96 62 PHE 97 63 HIS 98 64 ASP 99 65 LYS 100 66 ARG 101 67 ASP 102 68 ALA 103 69 GLU 104 70 ASP 105 71 ALA 106 72 MET 107 73 ASP 108 74 ALA 109 75 MET 110 76 ASP 111 77 GLY 112 78 ALA 113 79 VAL 114 80 LEU 115 81 ASP 116 82 GLY 117 83 ARG 118 84 GLU 119 85 LEU 120 86 ARG 121 87 VAL 122 88 GLN 123 89 MET 124 90 ALA 125 91 ARG 126 92 TYR 127 93 GLY 128 94 ARG 129 95 PRO 130 96 PRO 131 97 ASP 132 98 SER 133 99 HIS 134 100 HIS 135 101 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16444 SC35 68.89 158 100.00 100.00 1.79e-59 BMRB 17706 SRSF2_RRM 100.00 135 100.00 100.00 2.41e-91 BMRB 17707 SRSF2_RRM 100.00 135 100.00 100.00 2.41e-91 PDB 2KN4 "The Structure Of The Rrm Domain Of Sc35" 68.89 158 100.00 100.00 1.79e-59 PDB 2LEA "Solution Structure Of Human Srsf2 (Sc35) Rrm" 100.00 135 100.00 100.00 2.41e-91 PDB 2LEB "Solution Structure Of Human Srsf2 (Sc35) Rrm In Complex With 5'- Uccagu-3'" 100.00 135 100.00 100.00 2.41e-91 PDB 2LEC "Solution Structure Of Human Srsf2 (Sc35) Rrm In Complex With 5'- Uggagu-3'" 100.00 135 100.00 100.00 2.41e-91 DBJ BAC03903 "unnamed protein product [Homo sapiens]" 68.89 201 98.92 98.92 4.92e-61 DBJ BAC04206 "unnamed protein product [Homo sapiens]" 58.52 186 100.00 100.00 8.08e-48 DBJ BAC36346 "unnamed protein product [Mus musculus]" 74.81 254 100.00 100.00 2.29e-66 DBJ BAC39610 "unnamed protein product [Mus musculus]" 74.81 221 100.00 100.00 9.92e-68 DBJ BAC40111 "unnamed protein product [Mus musculus]" 74.81 221 100.00 100.00 9.92e-68 EMBL CAA44306 "PR 264 [Gallus gallus]" 74.81 221 100.00 100.00 4.64e-68 EMBL CAA44307 "PR 264 [Homo sapiens]" 74.81 221 100.00 100.00 9.92e-68 EMBL CAA53383 "PR264/SC35 [Homo sapiens]" 74.81 221 100.00 100.00 9.92e-68 EMBL CAA67134 "PR264/SC35 [Mus musculus]" 74.81 121 100.00 100.00 1.00e-64 EMBL CAJ82901 "splicing factor, arginine/serine-rich 2 [Xenopus (Silurana) tropicalis]" 74.07 220 99.00 100.00 6.94e-67 GB AAA60306 "splicing factor [Homo sapiens]" 74.81 221 99.01 99.01 1.30e-66 GB AAC71000 "splicing factor SC35 [Mus musculus]" 74.81 221 100.00 100.00 9.92e-68 GB AAH00339 "SFRS2 protein [Homo sapiens]" 74.81 221 100.00 100.00 9.92e-68 GB AAH01303 "SFRS2 protein [Homo sapiens]" 74.81 221 100.00 100.00 9.92e-68 GB AAH05493 "Sfrs2 protein [Mus musculus]" 74.81 221 100.00 100.00 9.92e-68 PIR A42701 "splicing factor SFRS2 - human" 74.81 221 100.00 100.00 9.92e-68 PRF 1805195A "RNA-binding protein PR264 [Gallus gallus]" 74.81 221 100.00 100.00 4.64e-68 PRF 1805195B "RNA-binding protein PR264" 74.81 221 100.00 100.00 9.92e-68 REF NP_001001305 "serine/arginine-rich splicing factor 2 [Gallus gallus]" 74.81 221 100.00 100.00 4.64e-68 REF NP_001009720 "serine/arginine-rich splicing factor 2 [Rattus norvegicus]" 74.81 221 100.00 100.00 9.92e-68 REF NP_001029290 "serine/arginine-rich splicing factor 2 [Pan troglodytes]" 74.81 221 100.00 100.00 1.37e-67 REF NP_001029490 "serine/arginine-rich splicing factor 2 [Bos taurus]" 74.81 221 100.00 100.00 9.92e-68 REF NP_001070697 "serine/arginine-rich splicing factor 2 [Sus scrofa]" 74.81 221 100.00 100.00 7.90e-68 SP P30352 "RecName: Full=Serine/arginine-rich splicing factor 2; AltName: Full=Protein PR264; AltName: Full=Splicing component, 35 kDa; Al" 74.81 221 100.00 100.00 4.64e-68 SP Q01130 "RecName: Full=Serine/arginine-rich splicing factor 2; AltName: Full=Protein PR264; AltName: Full=Splicing component, 35 kDa; Al" 74.81 221 100.00 100.00 9.92e-68 SP Q06A98 "RecName: Full=Serine/arginine-rich splicing factor 2; AltName: Full=Splicing component, 35 kDa; AltName: Full=Splicing factor S" 74.81 221 100.00 100.00 7.90e-68 SP Q3MHR5 "RecName: Full=Serine/arginine-rich splicing factor 2; AltName: Full=Splicing component, 35 kDa; AltName: Full=Splicing factor S" 74.81 221 100.00 100.00 9.92e-68 SP Q5R1W5 "RecName: Full=Serine/arginine-rich splicing factor 2; AltName: Full=Splicing component, 35 kDa; AltName: Full=Splicing factor S" 74.81 221 100.00 100.00 1.37e-67 TPG DAA18198 "TPA: splicing factor, arginine/serine-rich 2 [Bos taurus]" 74.81 221 100.00 100.00 9.92e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $SRSF2_RRM Human 9606 Eukaryota Metazoa Homo sapiens 'SFRS2, SRSF2' 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 $SRSF2_RRM 'recombinant technology' . Escherichia coli BL21(DE3) pet28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SRSF2_RRM_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM L-Arg; 50mM L-Glu; 20mM NaH2PO4; ph 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SRSF2_RRM 0.75 mM [U-15N] $SRSF2_RRM 0.75 mM '[U-13C; U-15N]' L-Arg 50 mM 'natural abundance' L-Glu 50 mM 'natural abundance' NaH2PO4 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_SRSF2_RRM_D2O _Saveframe_category sample _Sample_type solution _Details '50mM L-Arg; 50mM L-Glu; 20mM NaH2PO4; ph 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SRSF2_RRM 0.75 mM [U-15N] L-Arg 50 mM 'natural abundance' L-Glu 50 mM 'natural abundance' NaH2PO4 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details cryoprobe save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SRSF2_RRM_sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SRSF2_RRM_sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $SRSF2_RRM_D2O save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SRSF2_RRM_sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SRSF2_RRM_sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $SRSF2_RRM_D2O save_ ####################### # Sample conditions # ####################### save_SRSF2_RRM_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 5.5 . pH pressure 1 . atm temperature 310.8 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $SRSF2_RRM_sample_1 $SRSF2_RRM_D2O stop_ _Sample_conditions_label $SRSF2_RRM_sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SRSF2_RRM _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 36 SER H H 8.111 0.011 1 2 2 36 SER HA H 4.389 0.000 1 3 2 36 SER HB2 H 3.750 0.002 2 4 2 36 SER HB3 H 3.750 0.002 2 5 2 36 SER CB C 61.141 0.000 1 6 2 36 SER N N 116.240 0.002 1 7 3 37 TYR H H 8.062 0.008 1 8 3 37 TYR HA H 4.545 0.003 1 9 3 37 TYR HB2 H 2.918 0.003 2 10 3 37 TYR HB3 H 3.068 0.004 2 11 3 37 TYR HD1 H 7.086 0.008 3 12 3 37 TYR HD2 H 7.086 0.008 3 13 3 37 TYR HE1 H 6.781 0.005 3 14 3 37 TYR HE2 H 6.781 0.005 3 15 3 37 TYR CA C 55.295 0.000 1 16 3 37 TYR CB C 36.113 0.011 1 17 3 37 TYR CD1 C 133.121 0.015 3 18 3 37 TYR N N 121.776 0.008 1 19 4 38 GLY H H 8.221 0.007 1 20 4 38 GLY HA2 H 3.860 0.002 2 21 4 38 GLY HA3 H 3.860 0.002 2 22 4 38 GLY CA C 42.578 0.000 1 23 4 38 GLY N N 110.102 0.004 1 24 5 39 ARG H H 7.967 0.007 1 25 5 39 ARG HA H 4.582 0.004 1 26 5 39 ARG HB2 H 1.638 0.015 2 27 5 39 ARG HB3 H 1.799 0.002 2 28 5 39 ARG HD2 H 3.157 0.003 2 29 5 39 ARG HD3 H 3.157 0.003 2 30 5 39 ARG CA C 51.020 0.000 1 31 5 39 ARG CB C 27.731 0.036 1 32 5 39 ARG N N 121.307 0.013 1 33 6 40 PRO HD2 H 3.548 0.001 2 34 6 40 PRO HD3 H 3.757 0.005 2 35 6 40 PRO CD C 47.849 0.016 1 36 8 42 PRO HA H 4.331 0.000 1 37 8 42 PRO HB2 H 1.827 0.003 2 38 8 42 PRO HB3 H 2.206 0.000 2 39 8 42 PRO HG2 H 1.940 0.002 2 40 8 42 PRO HG3 H 1.940 0.002 2 41 8 42 PRO HD2 H 3.556 0.000 2 42 8 42 PRO HD3 H 3.709 0.004 2 43 8 42 PRO CA C 60.519 0.000 1 44 8 42 PRO CB C 29.290 0.003 1 45 8 42 PRO CG C 24.674 0.000 1 46 8 42 PRO CD C 47.658 0.007 1 47 9 43 ASP H H 8.260 0.002 1 48 9 43 ASP HA H 4.542 0.005 1 49 9 43 ASP HB2 H 2.579 0.000 2 50 9 43 ASP HB3 H 2.660 0.006 2 51 9 43 ASP CB C 38.419 0.019 1 52 9 43 ASP N N 119.234 0.004 1 53 10 44 VAL H H 7.903 0.005 1 54 10 44 VAL HA H 4.031 0.000 1 55 10 44 VAL HB H 2.029 0.001 1 56 10 44 VAL HG1 H 0.823 0.000 2 57 10 44 VAL HG2 H 0.823 0.000 2 58 10 44 VAL CA C 60.068 0.000 1 59 10 44 VAL CB C 29.848 0.000 1 60 10 44 VAL CG1 C 17.730 0.000 2 61 10 44 VAL CG2 C 18.278 0.000 2 62 10 44 VAL N N 119.005 0.002 1 63 11 45 GLU H H 8.304 0.005 1 64 11 45 GLU HA H 4.132 0.007 1 65 11 45 GLU HB2 H 1.941 0.003 2 66 11 45 GLU HB3 H 2.020 0.000 2 67 11 45 GLU HG2 H 2.228 0.004 2 68 11 45 GLU HG3 H 2.228 0.004 2 69 11 45 GLU CA C 54.758 0.000 1 70 11 45 GLU CB C 27.210 0.008 1 71 11 45 GLU CG C 33.624 0.000 1 72 11 45 GLU N N 122.556 0.000 1 73 12 46 GLY H H 8.187 0.001 1 74 12 46 GLY HA2 H 4.012 0.009 2 75 12 46 GLY HA3 H 4.012 0.009 2 76 12 46 GLY CA C 42.772 0.000 1 77 12 46 GLY N N 108.250 0.001 1 78 13 47 MET H H 7.798 0.017 1 79 13 47 MET HA H 4.606 0.000 1 80 13 47 MET HB2 H 2.276 0.008 2 81 13 47 MET HB3 H 2.506 0.001 2 82 13 47 MET HG2 H 1.882 0.000 2 83 13 47 MET HG3 H 1.882 0.000 2 84 13 47 MET HE H 1.755 0.000 2 85 13 47 MET CB C 30.713 0.006 1 86 13 47 MET CE C 15.042 0.000 1 87 13 47 MET N N 118.678 0.023 1 88 14 48 THR H H 8.693 0.005 1 89 14 48 THR HA H 4.469 0.012 1 90 14 48 THR HB H 3.895 0.008 1 91 14 48 THR HG2 H 1.140 0.007 2 92 14 48 THR CA C 60.072 0.000 1 93 14 48 THR CB C 67.533 0.000 1 94 14 48 THR CG2 C 19.452 0.000 1 95 14 48 THR N N 116.971 0.006 1 96 15 49 SER H H 8.813 0.004 1 97 15 49 SER HA H 5.369 0.011 1 98 15 49 SER HB2 H 3.619 0.001 2 99 15 49 SER HB3 H 3.882 0.002 2 100 15 49 SER CA C 55.530 0.000 1 101 15 49 SER CB C 62.465 0.019 1 102 15 49 SER N N 121.549 0.004 1 103 16 50 LEU H H 9.287 0.011 1 104 16 50 LEU HA H 5.115 0.002 1 105 16 50 LEU HB2 H 1.221 0.001 2 106 16 50 LEU HB3 H 1.648 0.008 2 107 16 50 LEU HD1 H 0.842 0.014 2 108 16 50 LEU HD2 H 0.892 0.005 2 109 16 50 LEU CA C 50.197 0.000 1 110 16 50 LEU CB C 41.621 0.008 1 111 16 50 LEU CD1 C 20.888 0.000 2 112 16 50 LEU CD2 C 24.066 0.006 2 113 16 50 LEU N N 122.760 0.010 1 114 17 51 LYS H H 9.240 0.022 1 115 17 51 LYS HA H 4.794 0.001 1 116 17 51 LYS HB2 H 1.373 0.000 2 117 17 51 LYS HB3 H 1.663 0.001 2 118 17 51 LYS HG2 H 1.355 0.000 2 119 17 51 LYS HG3 H 1.419 0.000 2 120 17 51 LYS HD2 H 0.646 0.000 2 121 17 51 LYS HD3 H 1.007 0.013 2 122 17 51 LYS HE2 H 2.259 0.004 2 123 17 51 LYS HE3 H 2.259 0.004 2 124 17 51 LYS CA C 52.581 0.000 1 125 17 51 LYS CB C 32.253 0.024 1 126 17 51 LYS CG C 27.024 0.008 1 127 17 51 LYS CD C 22.834 0.023 1 128 17 51 LYS CE C 38.868 0.000 1 129 17 51 LYS N N 123.384 0.008 1 130 18 52 VAL H H 9.194 0.003 1 131 18 52 VAL HA H 4.765 0.026 1 132 18 52 VAL HB H 1.860 0.002 1 133 18 52 VAL HG1 H 0.715 0.003 2 134 18 52 VAL HG2 H 0.989 0.003 2 135 18 52 VAL CA C 58.230 0.000 1 136 18 52 VAL CB C 30.753 0.000 1 137 18 52 VAL CG1 C 18.838 0.000 2 138 18 52 VAL CG2 C 20.208 0.000 2 139 18 52 VAL N N 129.496 0.006 1 140 19 53 ASP H H 9.382 0.005 1 141 19 53 ASP HA H 5.298 0.002 1 142 19 53 ASP HB2 H 2.468 0.001 2 143 19 53 ASP HB3 H 2.685 0.003 2 144 19 53 ASP CA C 50.063 0.000 1 145 19 53 ASP CB C 42.733 0.000 1 146 19 53 ASP N N 126.148 0.007 1 147 20 54 ASN H H 8.736 0.009 1 148 20 54 ASN HA H 4.458 0.004 1 149 20 54 ASN HB2 H 2.694 0.000 2 150 20 54 ASN HB3 H 3.664 0.003 2 151 20 54 ASN HD21 H 8.204 0.000 2 152 20 54 ASN HD22 H 6.772 0.000 2 153 20 54 ASN CA C 51.127 0.000 1 154 20 54 ASN CB C 35.050 0.001 1 155 20 54 ASN N N 113.840 0.009 1 156 20 54 ASN ND2 N 111.663 0.000 1 157 21 55 LEU H H 7.661 0.002 1 158 21 55 LEU HA H 4.389 0.011 1 159 21 55 LEU HB2 H 1.210 0.001 2 160 21 55 LEU HB3 H 1.366 0.001 2 161 21 55 LEU HG H 1.481 0.000 1 162 21 55 LEU HD1 H 0.601 0.002 2 163 21 55 LEU HD2 H 0.774 0.002 2 164 21 55 LEU CA C 51.169 0.000 1 165 21 55 LEU CB C 41.175 0.038 1 166 21 55 LEU CD1 C 24.449 0.000 2 167 21 55 LEU CD2 C 22.238 0.000 2 168 21 55 LEU N N 115.267 0.014 1 169 22 56 THR H H 8.377 0.008 1 170 22 56 THR HB H 4.401 0.011 1 171 22 56 THR HG2 H 1.368 0.002 2 172 22 56 THR CB C 68.066 0.000 1 173 22 56 THR CG2 C 20.112 0.000 1 174 22 56 THR N N 111.721 0.001 1 175 23 57 TYR H H 8.601 0.008 1 176 23 57 TYR HA H 4.308 0.007 1 177 23 57 TYR HB2 H 3.061 0.001 2 178 23 57 TYR HB3 H 3.143 0.003 2 179 23 57 TYR HD1 H 7.074 0.002 3 180 23 57 TYR HD2 H 7.074 0.002 3 181 23 57 TYR HE1 H 6.779 0.002 3 182 23 57 TYR HE2 H 6.779 0.002 3 183 23 57 TYR CA C 56.577 0.000 1 184 23 57 TYR CB C 34.393 0.020 1 185 23 57 TYR CD2 C 132.660 0.015 3 186 23 57 TYR N N 122.454 0.014 1 187 24 58 ARG H H 7.366 0.010 1 188 24 58 ARG HA H 4.214 0.005 1 189 24 58 ARG HB2 H 1.664 0.001 2 190 24 58 ARG HB3 H 1.760 0.005 2 191 24 58 ARG HG2 H 1.226 0.001 2 192 24 58 ARG HG3 H 1.412 0.002 2 193 24 58 ARG HD2 H 3.068 0.001 2 194 24 58 ARG HD3 H 3.068 0.001 2 195 24 58 ARG CA C 53.271 0.000 1 196 24 58 ARG CB C 27.388 0.023 1 197 24 58 ARG CG C 23.472 0.000 1 198 24 58 ARG CD C 40.948 0.000 1 199 24 58 ARG N N 114.958 0.007 1 200 25 59 THR H H 7.356 0.003 1 201 25 59 THR HA H 4.037 0.006 1 202 25 59 THR HB H 4.026 0.000 1 203 25 59 THR HG2 H 1.118 0.004 2 204 25 59 THR CA C 62.031 0.000 1 205 25 59 THR CB C 65.705 0.000 1 206 25 59 THR CG2 C 19.219 0.000 1 207 25 59 THR N N 119.016 0.029 1 208 26 60 SER H H 8.404 0.008 1 209 26 60 SER HA H 4.834 0.003 1 210 26 60 SER HB2 H 4.369 0.009 2 211 26 60 SER HB3 H 4.369 0.009 2 212 26 60 SER CA C 52.978 0.000 1 213 26 60 SER CB C 61.637 0.000 1 214 26 60 SER N N 124.554 0.017 1 215 27 61 PRO HA H 4.041 0.008 1 216 27 61 PRO HG2 H 1.910 0.002 2 217 27 61 PRO HG3 H 2.276 0.001 2 218 27 61 PRO HD2 H 3.783 0.003 2 219 27 61 PRO HD3 H 4.022 0.004 2 220 27 61 PRO CA C 63.077 0.000 1 221 27 61 PRO CG C 25.474 0.009 1 222 27 61 PRO CD C 47.960 0.035 1 223 28 62 ASP H H 8.022 0.003 1 224 28 62 ASP HA H 4.373 0.002 1 225 28 62 ASP HB2 H 2.607 0.003 2 226 28 62 ASP HB3 H 2.607 0.003 2 227 28 62 ASP CA C 54.581 0.000 1 228 28 62 ASP CB C 38.215 0.000 1 229 28 62 ASP N N 115.821 0.007 1 230 29 63 THR H H 7.791 0.011 1 231 29 63 THR HA H 3.898 0.003 1 232 29 63 THR HB H 4.332 0.010 1 233 29 63 THR HG2 H 1.246 0.004 2 234 29 63 THR CA C 63.704 0.000 1 235 29 63 THR CB C 65.555 0.007 1 236 29 63 THR CG2 C 18.898 0.000 1 237 29 63 THR N N 118.403 0.034 1 238 30 64 LEU H H 7.607 0.004 1 239 30 64 LEU HA H 4.038 0.005 1 240 30 64 LEU HB2 H 1.408 0.000 2 241 30 64 LEU HB3 H 1.749 0.005 2 242 30 64 LEU HG H 1.602 0.000 1 243 30 64 LEU HD1 H 0.686 0.001 2 244 30 64 LEU HD2 H 0.686 0.001 2 245 30 64 LEU CA C 55.100 0.000 1 246 30 64 LEU CB C 39.802 0.007 1 247 30 64 LEU CD1 C 21.721 0.000 2 248 30 64 LEU CD2 C 23.040 0.000 2 249 30 64 LEU N N 119.247 0.003 1 250 31 65 ARG H H 8.547 0.004 1 251 31 65 ARG HA H 3.640 0.001 1 252 31 65 ARG HB2 H 1.923 0.005 2 253 31 65 ARG HB3 H 1.923 0.005 2 254 31 65 ARG HG2 H 1.372 0.005 2 255 31 65 ARG HG3 H 1.476 0.006 2 256 31 65 ARG HD2 H 3.132 0.002 2 257 31 65 ARG HD3 H 3.281 0.001 2 258 31 65 ARG HE H 7.513 0.007 1 259 31 65 ARG CA C 58.315 0.000 1 260 31 65 ARG CB C 27.554 0.000 1 261 31 65 ARG CG C 25.278 0.021 1 262 31 65 ARG CD C 40.524 0.001 1 263 31 65 ARG N N 118.798 0.012 1 264 31 65 ARG NE N 84.102 0.000 1 265 32 66 ARG H H 7.732 0.003 1 266 32 66 ARG HA H 4.062 0.002 1 267 32 66 ARG HB2 H 1.948 0.000 2 268 32 66 ARG HB3 H 1.948 0.000 2 269 32 66 ARG HG2 H 1.681 0.005 2 270 32 66 ARG HG3 H 1.787 0.001 2 271 32 66 ARG HD2 H 3.197 0.001 2 272 32 66 ARG HD3 H 3.197 0.001 2 273 32 66 ARG CA C 56.686 0.000 1 274 32 66 ARG CG C 25.166 0.011 1 275 32 66 ARG CD C 40.498 0.000 1 276 32 66 ARG N N 116.038 0.003 1 277 33 67 VAL H H 7.837 0.001 1 278 33 67 VAL HA H 3.844 0.003 1 279 33 67 VAL HB H 2.173 0.004 1 280 33 67 VAL HG1 H 0.756 0.003 2 281 33 67 VAL HG2 H 1.065 0.004 2 282 33 67 VAL CA C 62.730 0.008 1 283 33 67 VAL CB C 29.490 0.000 1 284 33 67 VAL CG1 C 18.751 0.000 2 285 33 67 VAL CG2 C 19.500 0.000 2 286 33 67 VAL N N 115.825 0.002 1 287 34 68 PHE H H 8.194 0.006 1 288 34 68 PHE HA H 4.497 0.005 1 289 34 68 PHE HB2 H 2.997 0.003 2 290 34 68 PHE HB3 H 3.193 0.004 2 291 34 68 PHE HD1 H 7.716 0.002 3 292 34 68 PHE HD2 H 7.716 0.002 3 293 34 68 PHE HE1 H 6.992 0.003 3 294 34 68 PHE HE2 H 6.992 0.003 3 295 34 68 PHE HZ H 6.962 0.008 1 296 34 68 PHE CA C 60.254 0.000 1 297 34 68 PHE CB C 36.260 0.047 1 298 34 68 PHE CD1 C 131.840 0.011 3 299 34 68 PHE CE1 C 130.427 0.002 3 300 34 68 PHE CZ C 128.663 0.011 1 301 34 68 PHE N N 116.175 0.006 1 302 35 69 GLU H H 8.669 0.006 1 303 35 69 GLU HA H 5.049 0.001 1 304 35 69 GLU HB2 H 2.069 0.002 2 305 35 69 GLU HB3 H 2.243 0.001 2 306 35 69 GLU HG2 H 2.441 0.006 2 307 35 69 GLU HG3 H 2.516 0.002 2 308 35 69 GLU CA C 54.911 0.000 1 309 35 69 GLU CB C 26.222 0.010 1 310 35 69 GLU CG C 34.592 0.020 1 311 35 69 GLU N N 119.377 0.004 1 312 36 70 LYS H H 6.866 0.002 1 313 36 70 LYS HA H 3.872 0.005 1 314 36 70 LYS HB2 H 1.123 0.000 2 315 36 70 LYS HB3 H 1.413 0.009 2 316 36 70 LYS HG2 H 0.949 0.001 2 317 36 70 LYS HG3 H 1.125 0.000 2 318 36 70 LYS HD2 H 1.497 0.026 2 319 36 70 LYS HD3 H 1.522 0.000 2 320 36 70 LYS HE2 H 2.851 0.007 2 321 36 70 LYS HE3 H 2.851 0.007 2 322 36 70 LYS CA C 55.479 0.000 1 323 36 70 LYS CB C 29.220 0.002 1 324 36 70 LYS CG C 21.648 0.000 1 325 36 70 LYS CD C 26.144 0.018 1 326 36 70 LYS CE C 39.310 0.000 1 327 36 70 LYS N N 118.371 0.017 1 328 37 71 TYR H H 7.637 0.001 1 329 37 71 TYR HA H 4.313 0.002 1 330 37 71 TYR HB2 H 2.809 0.005 2 331 37 71 TYR HB3 H 3.355 0.005 2 332 37 71 TYR HD1 H 7.221 0.004 3 333 37 71 TYR HD2 H 7.221 0.004 3 334 37 71 TYR HE1 H 6.604 0.004 3 335 37 71 TYR HE2 H 6.604 0.004 3 336 37 71 TYR CA C 56.131 0.000 1 337 37 71 TYR CB C 36.762 0.015 1 338 37 71 TYR CD1 C 132.628 0.002 3 339 37 71 TYR CE1 C 118.364 0.026 3 340 37 71 TYR N N 115.053 0.012 1 341 38 72 GLY H H 7.353 0.003 1 342 38 72 GLY HA2 H 3.824 0.001 2 343 38 72 GLY HA3 H 4.672 0.000 2 344 38 72 GLY CA C 41.693 0.000 1 345 38 72 GLY N N 104.732 0.004 1 346 39 73 ARG H H 7.975 0.001 1 347 39 73 ARG HA H 4.326 0.004 1 348 39 73 ARG HB2 H 1.743 0.010 2 349 39 73 ARG HB3 H 1.847 0.000 2 350 39 73 ARG HG2 H 1.578 0.006 2 351 39 73 ARG HG3 H 1.712 0.000 2 352 39 73 ARG HD2 H 3.101 0.000 2 353 39 73 ARG HD3 H 3.101 0.000 2 354 39 73 ARG CA C 54.564 0.000 1 355 39 73 ARG CB C 27.851 0.001 1 356 39 73 ARG CG C 24.307 0.009 1 357 39 73 ARG N N 115.823 0.003 1 358 40 74 VAL H H 8.826 0.006 1 359 40 74 VAL HA H 3.691 0.014 1 360 40 74 VAL HB H 1.838 0.000 1 361 40 74 VAL HG1 H 0.423 0.007 2 362 40 74 VAL HG2 H 0.496 0.002 2 363 40 74 VAL CA C 59.277 0.000 1 364 40 74 VAL CB C 30.718 0.000 1 365 40 74 VAL CG1 C 19.455 0.000 2 366 40 74 VAL CG2 C 19.605 0.000 2 367 40 74 VAL N N 129.287 0.003 1 368 41 75 GLY H H 9.023 0.002 1 369 41 75 GLY HA2 H 3.310 0.004 2 370 41 75 GLY HA3 H 4.269 0.011 2 371 41 75 GLY CA C 43.210 0.003 1 372 41 75 GLY N N 115.247 0.009 1 373 42 76 ASP H H 7.375 0.004 1 374 42 76 ASP HA H 4.647 0.009 1 375 42 76 ASP HB2 H 2.193 0.012 2 376 42 76 ASP HB3 H 2.685 0.006 2 377 42 76 ASP CB C 41.581 0.009 1 378 42 76 ASP N N 117.313 0.004 1 379 43 77 VAL H H 7.799 0.004 1 380 43 77 VAL HA H 4.643 0.000 1 381 43 77 VAL HB H 1.900 0.004 1 382 43 77 VAL HG1 H 0.798 0.005 2 383 43 77 VAL HG2 H 0.849 0.001 2 384 43 77 VAL CB C 32.042 0.000 1 385 43 77 VAL CG1 C 18.977 0.000 2 386 43 77 VAL CG2 C 19.311 0.000 2 387 43 77 VAL N N 121.209 0.012 1 388 44 78 TYR H H 9.056 0.005 1 389 44 78 TYR HA H 5.054 0.003 1 390 44 78 TYR HB2 H 2.782 0.003 2 391 44 78 TYR HB3 H 3.144 0.006 2 392 44 78 TYR HD1 H 7.057 0.002 3 393 44 78 TYR HD2 H 7.057 0.002 3 394 44 78 TYR HE1 H 6.766 0.007 3 395 44 78 TYR HE2 H 6.766 0.007 3 396 44 78 TYR CA C 52.893 0.000 1 397 44 78 TYR CB C 38.774 0.019 1 398 44 78 TYR CD2 C 132.741 0.000 3 399 44 78 TYR CE2 C 118.001 0.035 3 400 44 78 TYR N N 127.478 0.009 1 401 45 79 ILE H H 8.484 0.012 1 402 45 79 ILE HA H 4.397 0.003 1 403 45 79 ILE HB H 1.658 0.005 1 404 45 79 ILE HG12 H 1.276 0.002 2 405 45 79 ILE HG13 H 1.276 0.002 2 406 45 79 ILE HG2 H 0.707 0.006 2 407 45 79 ILE HD1 H 0.555 0.002 2 408 45 79 ILE CA C 55.655 0.000 1 409 45 79 ILE CB C 36.370 0.000 1 410 45 79 ILE CG1 C 24.588 0.000 1 411 45 79 ILE CG2 C 14.027 0.000 1 412 45 79 ILE CD1 C 10.665 0.000 1 413 45 79 ILE N N 128.848 0.011 1 414 46 80 PRO HA H 4.059 0.015 1 415 46 80 PRO HB2 H 2.173 0.002 2 416 46 80 PRO HB3 H 2.173 0.002 2 417 46 80 PRO HG2 H 1.585 0.001 2 418 46 80 PRO HG3 H 1.585 0.001 2 419 46 80 PRO HD2 H 3.064 0.004 2 420 46 80 PRO HD3 H 3.348 0.006 2 421 46 80 PRO CA C 59.761 0.000 1 422 46 80 PRO CG C 25.298 0.000 1 423 46 80 PRO CD C 47.699 0.007 1 424 47 81 ARG H H 8.131 0.006 1 425 47 81 ARG HA H 4.436 0.000 1 426 47 81 ARG HB2 H 1.394 0.010 2 427 47 81 ARG HB3 H 1.472 0.002 2 428 47 81 ARG HG2 H 1.335 0.009 2 429 47 81 ARG HG3 H 1.564 0.000 2 430 47 81 ARG HD2 H 3.036 0.004 2 431 47 81 ARG HD3 H 3.036 0.004 2 432 47 81 ARG CB C 29.974 0.018 1 433 47 81 ARG CG C 24.629 0.000 1 434 47 81 ARG N N 119.796 0.007 1 435 48 82 ASP H H 8.511 0.007 1 436 48 82 ASP HA H 4.437 0.001 1 437 48 82 ASP HB2 H 2.551 0.001 2 438 48 82 ASP HB3 H 2.905 0.007 2 439 48 82 ASP CA C 51.648 0.000 1 440 48 82 ASP CB C 40.354 0.012 1 441 48 82 ASP N N 122.427 0.003 1 442 49 83 ARG H H 8.546 0.014 1 443 49 83 ARG HA H 3.999 0.006 1 444 49 83 ARG HB2 H 1.550 0.003 2 445 49 83 ARG HB3 H 1.670 0.001 2 446 49 83 ARG HG2 H 1.197 0.000 2 447 49 83 ARG HG3 H 1.283 0.001 2 448 49 83 ARG HD2 H 3.008 0.005 2 449 49 83 ARG HD3 H 3.008 0.005 2 450 49 83 ARG CB C 27.658 0.013 1 451 49 83 ARG CG C 23.852 0.015 1 452 49 83 ARG CD C 40.666 0.000 1 453 49 83 ARG N N 124.150 0.040 1 454 50 84 TYR H H 8.376 0.009 1 455 50 84 TYR HA H 4.653 0.002 1 456 50 84 TYR HB2 H 3.058 0.002 2 457 50 84 TYR HB3 H 3.157 0.003 2 458 50 84 TYR HD1 H 7.181 0.003 3 459 50 84 TYR HD2 H 7.181 0.003 3 460 50 84 TYR HE1 H 6.763 0.003 3 461 50 84 TYR HE2 H 6.763 0.003 3 462 50 84 TYR CB C 35.932 0.007 1 463 50 84 TYR CD2 C 133.107 0.001 3 464 50 84 TYR N N 118.236 0.014 1 465 51 85 THR H H 8.790 0.015 1 466 51 85 THR HA H 4.306 0.004 1 467 51 85 THR HB H 4.398 0.017 1 468 51 85 THR HG2 H 1.245 0.004 2 469 51 85 THR CA C 59.280 0.000 1 470 51 85 THR CB C 67.748 0.000 1 471 51 85 THR CG2 C 18.867 0.000 1 472 51 85 THR N N 111.445 0.042 1 473 52 86 LYS H H 7.947 0.005 1 474 52 86 LYS HA H 3.986 0.002 1 475 52 86 LYS HB2 H 1.954 0.000 2 476 52 86 LYS HB3 H 2.030 0.000 2 477 52 86 LYS HG2 H 1.276 0.000 2 478 52 86 LYS HG3 H 1.328 0.001 2 479 52 86 LYS HD2 H 1.563 0.000 2 480 52 86 LYS HD3 H 1.612 0.000 2 481 52 86 LYS CA C 55.190 0.000 1 482 52 86 LYS CG C 22.462 0.003 1 483 52 86 LYS CD C 26.276 0.006 1 484 52 86 LYS N N 115.778 0.000 1 485 53 87 GLU H H 7.881 0.003 1 486 53 87 GLU HA H 4.322 0.002 1 487 53 87 GLU HB2 H 1.804 0.002 2 488 53 87 GLU HB3 H 2.018 0.001 2 489 53 87 GLU HG2 H 2.229 0.001 2 490 53 87 GLU HG3 H 2.229 0.001 2 491 53 87 GLU CB C 28.361 0.026 1 492 53 87 GLU CG C 33.570 0.000 1 493 53 87 GLU N N 118.931 0.003 1 494 54 88 SER H H 8.472 0.013 1 495 54 88 SER HA H 4.324 0.001 1 496 54 88 SER HB2 H 3.800 0.004 2 497 54 88 SER HB3 H 3.966 0.005 2 498 54 88 SER CA C 55.543 0.000 1 499 54 88 SER CB C 61.291 0.034 1 500 54 88 SER N N 116.268 0.007 1 501 55 89 ARG H H 8.121 0.005 1 502 55 89 ARG HA H 4.333 0.000 1 503 55 89 ARG HB2 H 1.361 0.003 2 504 55 89 ARG HB3 H 2.063 0.010 2 505 55 89 ARG HG2 H 1.524 0.000 2 506 55 89 ARG HG3 H 1.524 0.000 2 507 55 89 ARG HD2 H 3.036 0.002 2 508 55 89 ARG HD3 H 3.036 0.002 2 509 55 89 ARG CB C 28.239 0.039 1 510 55 89 ARG CG C 24.515 0.000 1 511 55 89 ARG CD C 40.521 0.000 1 512 55 89 ARG N N 121.084 0.006 1 513 56 90 GLY H H 8.334 0.013 1 514 56 90 GLY HA2 H 3.673 0.005 2 515 56 90 GLY HA3 H 4.148 0.008 2 516 56 90 GLY CA C 43.195 0.005 1 517 57 91 PHE H H 6.980 0.002 1 518 57 91 PHE HA H 5.663 0.008 1 519 57 91 PHE HB2 H 2.794 0.004 2 520 57 91 PHE HB3 H 3.210 0.006 2 521 57 91 PHE HD1 H 6.689 0.005 3 522 57 91 PHE HD2 H 6.689 0.005 3 523 57 91 PHE HE1 H 7.202 0.000 3 524 57 91 PHE HE2 H 7.202 0.000 3 525 57 91 PHE HZ H 7.269 0.004 1 526 57 91 PHE CA C 51.884 0.013 1 527 57 91 PHE CB C 39.460 0.007 1 528 57 91 PHE CD2 C 132.197 0.003 3 529 57 91 PHE CZ C 129.481 0.000 1 530 57 91 PHE N N 113.361 0.013 1 531 58 92 ALA H H 8.854 0.005 1 532 58 92 ALA HA H 4.816 0.002 1 533 58 92 ALA HB H 0.966 0.005 2 534 58 92 ALA CA C 47.169 0.000 1 535 58 92 ALA CB C 23.281 0.000 1 536 58 92 ALA N N 118.350 0.025 1 537 59 93 PHE H H 9.011 0.003 1 538 59 93 PHE HA H 5.791 0.005 1 539 59 93 PHE HB2 H 2.787 0.005 2 540 59 93 PHE HB3 H 2.787 0.005 2 541 59 93 PHE HD1 H 7.107 0.003 3 542 59 93 PHE HD2 H 7.107 0.003 3 543 59 93 PHE HE1 H 7.360 0.005 3 544 59 93 PHE HE2 H 7.360 0.005 3 545 59 93 PHE HZ H 7.377 0.003 1 546 59 93 PHE CA C 53.739 0.001 1 547 59 93 PHE CB C 38.926 0.000 1 548 59 93 PHE CD1 C 131.634 0.003 3 549 59 93 PHE CE1 C 131.036 0.036 3 550 59 93 PHE CZ C 129.613 0.000 1 551 59 93 PHE N N 116.210 0.008 1 552 60 94 VAL H H 8.878 0.004 1 553 60 94 VAL HA H 4.347 0.003 1 554 60 94 VAL HB H 1.394 0.001 1 555 60 94 VAL HG1 H 0.279 0.000 2 556 60 94 VAL HG2 H 0.290 0.000 2 557 60 94 VAL CA C 58.696 0.000 1 558 60 94 VAL CB C 31.593 0.000 1 559 60 94 VAL CG1 C 17.862 0.000 2 560 60 94 VAL CG2 C 19.009 0.000 2 561 60 94 VAL N N 123.082 0.010 1 562 61 95 ARG H H 8.649 0.003 1 563 61 95 ARG HA H 5.232 0.006 1 564 61 95 ARG HB2 H 1.431 0.000 2 565 61 95 ARG HB3 H 1.431 0.000 2 566 61 95 ARG HG2 H 1.713 0.004 2 567 61 95 ARG HG3 H 1.713 0.004 2 568 61 95 ARG HD2 H 2.914 0.000 2 569 61 95 ARG HD3 H 2.914 0.000 2 570 61 95 ARG CA C 52.185 0.022 1 571 61 95 ARG CD C 40.832 0.000 1 572 61 95 ARG N N 125.689 0.012 1 573 62 96 PHE H H 9.152 0.007 1 574 62 96 PHE HA H 4.829 0.005 1 575 62 96 PHE HB2 H 2.782 0.009 2 576 62 96 PHE HB3 H 3.605 0.007 2 577 62 96 PHE HD1 H 7.212 0.004 3 578 62 96 PHE HD2 H 7.212 0.004 3 579 62 96 PHE HE1 H 7.044 0.007 3 580 62 96 PHE HE2 H 7.044 0.007 3 581 62 96 PHE HZ H 7.416 0.003 1 582 62 96 PHE CA C 54.999 0.000 1 583 62 96 PHE CB C 39.483 0.010 1 584 62 96 PHE CD2 C 131.646 0.039 3 585 62 96 PHE CE2 C 131.018 0.000 3 586 62 96 PHE CZ C 129.534 0.000 1 587 62 96 PHE N N 123.552 0.010 1 588 63 97 HIS H H 7.904 0.000 1 589 63 97 HIS HA H 4.401 0.000 1 590 63 97 HIS HB2 H 3.135 0.011 2 591 63 97 HIS HB3 H 3.280 0.025 2 592 63 97 HIS HD2 H 6.813 0.000 1 593 63 97 HIS HE1 H 8.039 0.000 1 594 63 97 HIS CB C 27.417 0.000 1 595 63 97 HIS CD2 C 119.897 0.001 1 596 63 97 HIS CE1 C 138.166 0.000 1 597 63 97 HIS N N 119.487 0.011 1 598 64 98 ASP H H 9.103 0.002 1 599 64 98 ASP HA H 5.032 0.007 1 600 64 98 ASP HB2 H 2.573 0.001 2 601 64 98 ASP HB3 H 2.873 0.006 2 602 64 98 ASP CA C 50.238 0.000 1 603 64 98 ASP CB C 41.570 0.006 1 604 64 98 ASP N N 119.624 0.005 1 605 65 99 LYS H H 8.743 0.003 1 606 65 99 LYS HA H 3.860 0.003 1 607 65 99 LYS HB2 H 1.771 0.007 2 608 65 99 LYS HB3 H 1.920 0.008 2 609 65 99 LYS HG2 H 1.392 0.002 2 610 65 99 LYS HG3 H 1.392 0.002 2 611 65 99 LYS HD2 H 1.622 0.000 2 612 65 99 LYS HD3 H 1.667 0.000 2 613 65 99 LYS HE2 H 2.945 0.008 2 614 65 99 LYS HE3 H 2.945 0.008 2 615 65 99 LYS CA C 57.124 0.000 1 616 65 99 LYS CB C 30.285 0.014 1 617 65 99 LYS CG C 21.769 0.000 1 618 65 99 LYS CD C 27.099 0.048 1 619 65 99 LYS CE C 39.366 0.000 1 620 65 99 LYS N N 127.479 0.007 1 621 66 100 ARG H H 8.604 0.002 1 622 66 100 ARG HA H 4.063 0.009 1 623 66 100 ARG HB2 H 1.826 0.003 2 624 66 100 ARG HB3 H 1.826 0.003 2 625 66 100 ARG HG2 H 1.711 0.008 2 626 66 100 ARG HG3 H 1.711 0.008 2 627 66 100 ARG HD2 H 3.200 0.006 2 628 66 100 ARG HD3 H 3.200 0.006 2 629 66 100 ARG HE H 7.514 0.000 1 630 66 100 ARG CA C 56.060 0.047 1 631 66 100 ARG CB C 26.773 0.000 1 632 66 100 ARG CG C 24.264 0.000 1 633 66 100 ARG N N 118.795 0.002 1 634 66 100 ARG NE N 85.559 0.000 1 635 67 101 ASP H H 7.105 0.010 1 636 67 101 ASP HA H 4.202 0.003 1 637 67 101 ASP HB2 H 2.659 0.004 2 638 67 101 ASP HB3 H 2.954 0.007 2 639 67 101 ASP CA C 54.218 0.000 1 640 67 101 ASP CB C 38.074 0.042 1 641 67 101 ASP N N 119.686 0.005 1 642 68 102 ALA H H 6.848 0.002 1 643 68 102 ALA HA H 2.826 0.000 1 644 68 102 ALA HB H 1.228 0.005 2 645 68 102 ALA CA C 51.679 0.000 1 646 68 102 ALA CB C 15.590 0.000 1 647 68 102 ALA N N 119.709 0.002 1 648 69 103 GLU H H 8.008 0.003 1 649 69 103 GLU HA H 3.655 0.001 1 650 69 103 GLU HB2 H 1.914 0.007 2 651 69 103 GLU HB3 H 2.106 0.015 2 652 69 103 GLU HG2 H 2.119 0.023 2 653 69 103 GLU HG3 H 2.435 0.005 2 654 69 103 GLU CA C 57.169 0.000 1 655 69 103 GLU CB C 26.500 0.001 1 656 69 103 GLU CG C 34.133 0.000 1 657 69 103 GLU N N 117.431 0.004 1 658 70 104 ASP H H 8.022 0.004 1 659 70 104 ASP HA H 4.266 0.004 1 660 70 104 ASP HB2 H 2.705 0.004 2 661 70 104 ASP HB3 H 2.988 0.000 2 662 70 104 ASP CB C 37.517 0.010 1 663 70 104 ASP N N 120.512 0.004 1 664 71 105 ALA H H 8.109 0.008 1 665 71 105 ALA HA H 2.785 0.011 1 666 71 105 ALA HB H 1.273 0.000 2 667 71 105 ALA CA C 51.734 0.000 1 668 71 105 ALA CB C 17.148 0.000 1 669 71 105 ALA N N 122.325 0.001 1 670 72 106 MET H H 8.293 0.007 1 671 72 106 MET HA H 3.657 0.003 1 672 72 106 MET HB2 H 1.899 0.008 2 673 72 106 MET HB3 H 2.235 0.009 2 674 72 106 MET HG2 H 2.269 0.012 2 675 72 106 MET HG3 H 2.369 0.012 2 676 72 106 MET HE H 2.111 0.006 2 677 72 106 MET CA C 57.163 0.000 1 678 72 106 MET CB C 30.248 0.000 1 679 72 106 MET CG C 28.348 0.000 1 680 72 106 MET CE C 14.719 0.000 1 681 72 106 MET N N 118.595 0.037 1 682 73 107 ASP H H 7.784 0.015 1 683 73 107 ASP HA H 4.324 0.000 1 684 73 107 ASP HB2 H 2.615 0.001 2 685 73 107 ASP HB3 H 2.735 0.004 2 686 73 107 ASP CA C 54.048 0.000 1 687 73 107 ASP CB C 38.348 0.000 1 688 73 107 ASP N N 117.126 0.003 1 689 74 108 ALA H H 7.366 0.002 1 690 74 108 ALA HA H 4.111 0.007 1 691 74 108 ALA HB H 1.091 0.013 2 692 74 108 ALA CA C 51.374 0.000 1 693 74 108 ALA CB C 17.653 0.000 1 694 74 108 ALA N N 117.971 0.010 1 695 75 109 MET H H 8.077 0.007 1 696 75 109 MET HA H 4.756 0.004 1 697 75 109 MET HB2 H 1.775 0.008 2 698 75 109 MET HB3 H 1.958 0.009 2 699 75 109 MET HE H 1.511 0.016 2 700 75 109 MET CA C 50.696 0.017 1 701 75 109 MET CE C 12.640 0.000 1 702 75 109 MET N N 112.248 0.019 1 703 76 110 ASP H H 7.915 0.002 1 704 76 110 ASP HA H 4.413 0.001 1 705 76 110 ASP HB2 H 2.785 0.001 2 706 76 110 ASP HB3 H 2.990 0.001 2 707 76 110 ASP CA C 54.930 0.000 1 708 76 110 ASP CB C 38.580 0.001 1 709 76 110 ASP N N 120.144 0.002 1 710 77 111 GLY H H 8.680 0.008 1 711 77 111 GLY HA2 H 3.684 0.001 2 712 77 111 GLY HA3 H 4.243 0.006 2 713 77 111 GLY CA C 42.848 0.000 1 714 77 111 GLY N N 117.810 0.000 1 715 78 112 ALA H H 7.918 0.003 1 716 78 112 ALA HA H 4.327 0.002 1 717 78 112 ALA HB H 1.462 0.004 2 718 78 112 ALA CA C 48.968 0.000 1 719 78 112 ALA CB C 17.479 0.000 1 720 78 112 ALA N N 123.748 0.000 1 721 79 113 VAL H H 8.091 0.005 1 722 79 113 VAL HA H 4.640 0.000 1 723 79 113 VAL HB H 1.785 0.004 1 724 79 113 VAL HG1 H 0.662 0.003 2 725 79 113 VAL HG2 H 0.832 0.003 2 726 79 113 VAL CB C 29.622 0.002 1 727 79 113 VAL CG1 C 18.436 0.000 2 728 79 113 VAL CG2 C 19.148 0.000 2 729 79 113 VAL N N 118.622 0.002 1 730 80 114 LEU H H 8.875 0.007 1 731 80 114 LEU HA H 4.545 0.005 1 732 80 114 LEU HB2 H 1.190 0.007 2 733 80 114 LEU HB3 H 1.796 0.003 2 734 80 114 LEU HG H 1.446 0.003 1 735 80 114 LEU HD1 H 0.820 0.000 2 736 80 114 LEU HD2 H 0.897 0.000 2 737 80 114 LEU CA C 51.948 0.000 1 738 80 114 LEU CB C 42.680 0.011 1 739 80 114 LEU CD1 C 23.727 0.004 2 740 80 114 LEU CD2 C 21.518 0.000 2 741 80 114 LEU N N 129.451 0.004 1 742 81 115 ASP H H 9.445 0.007 1 743 81 115 ASP HA H 4.233 0.003 1 744 81 115 ASP HB2 H 2.240 0.002 2 745 81 115 ASP HB3 H 3.069 0.001 2 746 81 115 ASP CA C 52.275 0.000 1 747 81 115 ASP CB C 37.258 0.006 1 748 81 115 ASP N N 129.610 0.018 1 749 82 116 GLY H H 8.008 0.008 1 750 82 116 GLY HA2 H 3.468 0.004 2 751 82 116 GLY HA3 H 4.024 0.002 2 752 82 116 GLY CA C 42.885 0.007 1 753 82 116 GLY N N 100.657 0.001 1 754 83 117 ARG H H 7.499 0.002 1 755 83 117 ARG HA H 4.546 0.004 1 756 83 117 ARG HB2 H 1.815 0.001 2 757 83 117 ARG HB3 H 1.908 0.005 2 758 83 117 ARG HG2 H 1.451 0.003 2 759 83 117 ARG HG3 H 1.686 0.001 2 760 83 117 ARG HD2 H 3.023 0.011 2 761 83 117 ARG HD3 H 3.023 0.011 2 762 83 117 ARG CA C 50.948 0.000 1 763 83 117 ARG CB C 30.568 0.012 1 764 83 117 ARG CG C 24.317 0.018 1 765 83 117 ARG CD C 40.349 0.000 1 766 83 117 ARG N N 120.179 0.008 1 767 84 118 GLU H H 8.369 0.004 1 768 84 118 GLU HA H 4.319 0.001 1 769 84 118 GLU HB2 H 1.791 0.005 2 770 84 118 GLU HB3 H 1.873 0.010 2 771 84 118 GLU HG2 H 2.046 0.004 2 772 84 118 GLU HG3 H 2.133 0.002 2 773 84 118 GLU CA C 53.017 0.000 1 774 84 118 GLU CB C 27.189 0.006 1 775 84 118 GLU CG C 33.724 0.006 1 776 84 118 GLU N N 121.274 0.015 1 777 85 119 LEU H H 9.356 0.025 1 778 85 119 LEU HA H 4.550 0.007 1 779 85 119 LEU HB2 H 1.245 0.001 2 780 85 119 LEU HB3 H 2.153 0.002 2 781 85 119 LEU HG H 1.916 0.009 1 782 85 119 LEU HD1 H 0.747 0.000 2 783 85 119 LEU HD2 H 0.772 0.000 2 784 85 119 LEU CA C 51.786 0.000 1 785 85 119 LEU CB C 40.888 0.012 1 786 85 119 LEU CD1 C 19.997 0.000 2 787 85 119 LEU CD2 C 22.724 0.000 2 788 85 119 LEU N N 128.104 0.003 1 789 86 120 ARG H H 7.677 0.012 1 790 86 120 ARG HA H 5.154 0.002 1 791 86 120 ARG HB2 H 1.682 0.005 2 792 86 120 ARG HB3 H 1.844 0.004 2 793 86 120 ARG HG2 H 1.618 0.017 2 794 86 120 ARG HG3 H 1.618 0.017 2 795 86 120 ARG HD2 H 3.241 0.005 2 796 86 120 ARG HD3 H 3.241 0.005 2 797 86 120 ARG HE H 7.614 0.006 1 798 86 120 ARG CA C 51.649 0.000 1 799 86 120 ARG CB C 29.575 0.020 1 800 86 120 ARG CG C 24.187 0.000 1 801 86 120 ARG CD C 40.599 0.006 1 802 86 120 ARG N N 121.349 0.002 1 803 86 120 ARG NE N 85.085 0.000 1 804 87 121 VAL H H 9.435 0.027 1 805 87 121 VAL HA H 5.141 0.015 1 806 87 121 VAL HB H 1.938 0.006 1 807 87 121 VAL HG1 H 0.981 0.001 2 808 87 121 VAL HG2 H 1.036 0.008 2 809 87 121 VAL CA C 58.525 0.000 1 810 87 121 VAL CB C 31.933 0.000 1 811 87 121 VAL CG1 C 22.016 0.000 2 812 87 121 VAL CG2 C 19.757 0.000 2 813 87 121 VAL N N 126.888 0.003 1 814 88 122 GLN H H 8.520 0.002 1 815 88 122 GLN HA H 4.935 0.005 1 816 88 122 GLN HB2 H 1.960 0.003 2 817 88 122 GLN HB3 H 2.098 0.026 2 818 88 122 GLN HG2 H 2.136 0.001 2 819 88 122 GLN HG3 H 2.341 0.004 2 820 88 122 GLN HE21 H 7.541 0.007 2 821 88 122 GLN HE22 H 6.787 0.004 2 822 88 122 GLN CA C 50.990 0.000 1 823 88 122 GLN CB C 31.360 0.026 1 824 88 122 GLN CG C 31.070 0.007 1 825 88 122 GLN N N 122.184 0.003 1 826 88 122 GLN NE2 N 112.676 0.003 1 827 89 123 MET H H 8.699 0.015 1 828 89 123 MET HA H 4.660 0.003 1 829 89 123 MET HB2 H 1.970 0.000 2 830 89 123 MET HB3 H 1.970 0.000 2 831 89 123 MET HG2 H 2.525 0.004 2 832 89 123 MET HG3 H 2.634 0.000 2 833 89 123 MET HE H 1.919 0.002 2 834 89 123 MET CB C 29.398 0.000 1 835 89 123 MET CG C 29.699 0.007 1 836 89 123 MET CE C 14.405 0.000 1 837 89 123 MET N N 122.187 0.002 1 838 90 124 ALA H H 8.592 0.005 1 839 90 124 ALA HA H 4.449 0.003 1 840 90 124 ALA HB H 1.345 0.002 2 841 90 124 ALA CA C 49.582 0.000 1 842 90 124 ALA CB C 17.798 0.000 1 843 90 124 ALA N N 127.406 0.011 1 844 91 125 ARG H H 8.299 0.003 1 845 91 125 ARG HA H 4.319 0.000 1 846 91 125 ARG HB2 H 1.656 0.004 2 847 91 125 ARG HB3 H 1.713 0.005 2 848 91 125 ARG HG2 H 1.507 0.003 2 849 91 125 ARG HG3 H 1.507 0.003 2 850 91 125 ARG HD2 H 3.121 0.007 2 851 91 125 ARG HD3 H 3.121 0.007 2 852 91 125 ARG CA C 53.218 0.000 1 853 91 125 ARG CB C 28.634 0.009 1 854 91 125 ARG N N 119.981 0.014 1 855 92 126 TYR H H 8.182 0.011 1 856 92 126 TYR HA H 4.466 0.004 1 857 92 126 TYR HB2 H 2.761 0.010 2 858 92 126 TYR HB3 H 2.872 0.013 2 859 92 126 TYR HD1 H 6.962 0.008 3 860 92 126 TYR HD2 H 6.962 0.008 3 861 92 126 TYR HE1 H 6.681 0.006 3 862 92 126 TYR HE2 H 6.681 0.006 3 863 92 126 TYR CA C 55.090 0.000 1 864 92 126 TYR CB C 36.470 0.013 1 865 92 126 TYR CD1 C 133.055 0.006 3 866 92 126 TYR CE1 C 118.034 0.009 3 867 92 126 TYR N N 121.757 0.009 1 868 93 127 GLY H H 7.969 0.037 1 869 93 127 GLY HA2 H 3.642 0.005 2 870 93 127 GLY HA3 H 3.782 0.005 2 871 93 127 GLY CA C 42.342 0.005 1 872 93 127 GLY N N 110.707 0.013 1 873 94 128 ARG H H 7.930 0.007 1 874 94 128 ARG HA H 4.465 0.007 1 875 94 128 ARG HB2 H 1.568 0.000 2 876 94 128 ARG HB3 H 1.707 0.000 2 877 94 128 ARG HD2 H 3.074 0.006 2 878 94 128 ARG HD3 H 3.074 0.006 2 879 94 128 ARG CA C 51.049 0.000 1 880 94 128 ARG CD C 40.839 0.000 1 881 94 128 ARG N N 121.504 0.007 1 882 95 129 PRO HG2 H 1.994 0.000 2 883 95 129 PRO HG3 H 1.994 0.000 2 884 95 129 PRO HD2 H 3.509 0.002 2 885 95 129 PRO HD3 H 3.677 0.000 2 886 95 129 PRO CD C 47.733 0.015 1 887 97 131 ASP H H 8.289 0.001 1 888 97 131 ASP HB2 H 2.627 0.012 2 889 97 131 ASP HB3 H 2.659 0.000 2 890 97 131 ASP N N 120.004 0.000 1 891 98 132 SER H H 8.128 0.004 1 892 98 132 SER HA H 4.348 0.000 1 893 98 132 SER HB2 H 3.800 0.008 2 894 98 132 SER HB3 H 3.800 0.008 2 895 98 132 SER CB C 61.181 0.000 1 896 98 132 SER N N 115.594 0.010 1 897 99 133 HIS H H 8.290 0.000 1 898 99 133 HIS HB2 H 3.014 0.007 2 899 99 133 HIS HB3 H 3.109 0.001 2 900 99 133 HIS HD2 H 7.076 0.002 1 901 99 133 HIS HE1 H 8.241 0.000 1 902 99 133 HIS CB C 27.069 0.003 1 903 99 133 HIS CD2 C 119.749 0.002 1 904 99 133 HIS CE1 C 137.116 0.000 1 905 100 134 HIS H H 7.251 0.000 1 906 100 134 HIS HB2 H 3.168 0.000 2 907 100 134 HIS HB3 H 3.245 0.005 2 908 100 134 HIS HD2 H 7.245 0.011 1 909 100 134 HIS CB C 27.050 0.036 1 910 100 134 HIS CD2 C 120.364 0.005 1 911 100 134 HIS N N 120.371 0.000 1 912 101 135 SER H H 8.119 0.003 1 913 101 135 SER HA H 4.258 0.000 1 914 101 135 SER HB2 H 3.849 0.000 2 915 101 135 SER HB3 H 3.849 0.000 2 916 101 135 SER N N 123.154 0.004 1 stop_ save_