data_5939 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain assignment of murine Spred2 EVH1 domain ; _BMRB_accession_number 5939 _BMRB_flat_file_name bmr5939.str _Entry_type original _Submission_date 2003-09-09 _Accession_date 2003-09-09 _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 Fossi Michele . . 2 Zimmermann Juergen . . 3 Jarchau Thomas . . 4 Lemak Alexander . . 5 Walter Ulrich . . 6 Wiegelt Johan . . 7 Sundstrom Michael . . 8 Arrowsmith Cheryl . . 9 Edwards Aled . . 10 Oschkinat Hartmut . . 11 Ball Linda J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 692 "13C chemical shifts" 353 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-04 update author 'New assignments added and corrections based on new ADIT-NMR deposition' 2005-03-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignment of the human Spred2 EVH1 domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213456 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zimmermann Juergen . . 2 Jarchau Thomas . . 3 Walter Ulrich . . 4 Oschkinat Hartmut . . 5 Ball Linda J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 435 _Page_last 436 _Year 2004 _Details . loop_ _Keyword 'NMR structure' 'EVH1 domains' 'automated assignment' stop_ save_ ################################## # Molecular system description # ################################## save_system_Spred2_EVH1_domain _Saveframe_category molecular_system _Mol_system_name 'Spred2 EVH1 domain' _Abbreviation_common 'Spred2 EVH1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Spred2 EVH1 domain' $Spred2_EVH1 stop_ _System_molecular_weight 14190 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'involved in Raf/Ras pathway' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Spred2_EVH1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'murine Spred2 EVH1 domain' _Abbreviation_common Spred2 _Molecular_mass 14193 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GSMTEETHPDDDSYIVRVKA VVMTRDDSSGGWFPQEGGGI SRVGVCKVMHPEGNGRSGFL IHGERQKDKLVVLECYVRKD LVYTKANPTFHHWKVDNRKF GLTFQSPADARAFDRGVRKA IEDLIE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 THR 5 GLU 6 GLU 7 THR 8 HIS 9 PRO 10 ASP 11 ASP 12 ASP 13 SER 14 TYR 15 ILE 16 VAL 17 ARG 18 VAL 19 LYS 20 ALA 21 VAL 22 VAL 23 MET 24 THR 25 ARG 26 ASP 27 ASP 28 SER 29 SER 30 GLY 31 GLY 32 TRP 33 PHE 34 PRO 35 GLN 36 GLU 37 GLY 38 GLY 39 GLY 40 ILE 41 SER 42 ARG 43 VAL 44 GLY 45 VAL 46 CYS 47 LYS 48 VAL 49 MET 50 HIS 51 PRO 52 GLU 53 GLY 54 ASN 55 GLY 56 ARG 57 SER 58 GLY 59 PHE 60 LEU 61 ILE 62 HIS 63 GLY 64 GLU 65 ARG 66 GLN 67 LYS 68 ASP 69 LYS 70 LEU 71 VAL 72 VAL 73 LEU 74 GLU 75 CYS 76 TYR 77 VAL 78 ARG 79 LYS 80 ASP 81 LEU 82 VAL 83 TYR 84 THR 85 LYS 86 ALA 87 ASN 88 PRO 89 THR 90 PHE 91 HIS 92 HIS 93 TRP 94 LYS 95 VAL 96 ASP 97 ASN 98 ARG 99 LYS 100 PHE 101 GLY 102 LEU 103 THR 104 PHE 105 GLN 106 SER 107 PRO 108 ALA 109 ASP 110 ALA 111 ARG 112 ALA 113 PHE 114 ASP 115 ARG 116 GLY 117 VAL 118 ARG 119 LYS 120 ALA 121 ILE 122 GLU 123 ASP 124 LEU 125 ILE 126 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JP2 "Solution Structure And Resonance Assignment Of The N- Terminal Evh1 Domain From The Human Spred2 Protein (Sprouty-Related Prote" 100.00 126 100.00 100.00 1.15e-87 DBJ BAB62849 "Spred-2 [Mus musculus]" 98.41 410 100.00 100.00 4.68e-83 DBJ BAC29425 "unnamed protein product [Mus musculus]" 98.41 410 100.00 100.00 4.68e-83 DBJ BAE46587 "Sprouty-related protein with EVH-1 domain 2 [Rattus norvegicus]" 98.41 410 100.00 100.00 4.83e-83 DBJ BAE90243 "unnamed protein product [Macaca fascicularis]" 93.65 154 98.31 98.31 4.19e-80 DBJ BAG51727 "unnamed protein product [Homo sapiens]" 98.41 418 100.00 100.00 9.90e-83 EMBL CAH90125 "hypothetical protein [Pongo abelii]" 98.41 418 100.00 100.00 1.21e-82 GB AAH66013 "Sprouty-related, EVH1 domain containing 2 [Mus musculus]" 98.41 410 100.00 100.00 4.68e-83 GB AAI11496 "SPRED2 protein, partial [Homo sapiens]" 98.41 415 100.00 100.00 1.26e-82 GB AAI30293 "Sprouty-related, EVH1 domain containing 2 [Homo sapiens]" 98.41 418 100.00 100.00 9.90e-83 GB AAI36335 "Sprouty-related, EVH1 domain containing 2 [Homo sapiens]" 98.41 418 100.00 100.00 9.90e-83 GB AAP59415 "SPRED2 [Homo sapiens]" 98.41 418 100.00 100.00 9.28e-83 REF NP_001040559 "sprouty-related, EVH1 domain-containing protein 2 [Rattus norvegicus]" 98.41 410 100.00 100.00 4.83e-83 REF NP_001121682 "sprouty-related, EVH1 domain-containing protein 2 isoform b [Homo sapiens]" 93.65 415 98.31 98.31 6.41e-76 REF NP_001127241 "sprouty-related, EVH1 domain-containing protein 2 [Pongo abelii]" 98.41 418 100.00 100.00 1.21e-82 REF NP_001248029 "sprouty-related, EVH1 domain-containing protein 2 [Macaca mulatta]" 98.41 418 100.00 100.00 9.90e-83 REF NP_277058 "sprouty-related, EVH1 domain-containing protein 2 [Mus musculus]" 98.41 410 100.00 100.00 4.68e-83 SP Q3C2P8 "RecName: Full=Sprouty-related, EVH1 domain-containing protein 2; Short=Spred-2 [Rattus norvegicus]" 98.41 410 100.00 100.00 4.83e-83 SP Q5RDN2 "RecName: Full=Sprouty-related, EVH1 domain-containing protein 2; Short=Spred-2 [Pongo abelii]" 98.41 418 100.00 100.00 1.21e-82 SP Q7Z698 "RecName: Full=Sprouty-related, EVH1 domain-containing protein 2; Short=Spred-2 [Homo sapiens]" 98.41 418 100.00 100.00 9.90e-83 SP Q924S7 "RecName: Full=Sprouty-related, EVH1 domain-containing protein 2; Short=Spred-2 [Mus musculus]" 98.41 410 100.00 100.00 4.68e-83 TPG DAA24561 "TPA: sprouty-related, EVH1 domain containing 2-like [Bos taurus]" 91.27 575 100.00 100.00 2.06e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Spred2_EVH1 Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $Spred2_EVH1 'recombinant technology' . . . . . ; The DNA fragment encoding human Spred2 (1-124) EVH1 domain was cloned in-frame from a human fetal spleen cDNA library into pGEX-4T-2 and expressed as a glutathione S-transferase fusion protein. ; 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 $Spred2_EVH1 1.0 mM [U-15N] H2O 100 % . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Spred2_EVH1 1.0 mM '[U-15N; U-13C]' H2O 100 % . stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Spred2_EVH1 1.0 mM '[U-15N; U-13C]' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'peak picking' integration stop_ _Details ; Kraulis, P. J. (1989) ANSIG: A program for the assignment of protein 1H 2D NMR spectra by interactive graphics. J. Magn. Reson. 24, 627-633. ; save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.1 loop_ _Vendor _Address _Electronic_address Boucher 'Dept. of Biochemistry, 80, Tennis Court Road Cambridge, CB2 1GA, UK.' . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Hang, Montelione, et al.' http://www-nmr.cabm.rutgers.edu/PSVS/ hang@cabm.rutgers.edu stop_ loop_ _Task refinement 'structure validation' stop_ _Details 'Protein structure validation server.' save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.14 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details 'Used for manual refinement' save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details 'Automated NOE assignment and initial structure determination' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label . save_ save_13C-NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _Sample_label . save_ save_13C-HMQC-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HMQC-NOESY _Sample_label . save_ save_CBCACONNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _Sample_label . save_ save_CBCANNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANNH _Sample_label . save_ save_15N-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_CCCONNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONNH _Sample_label . save_ save_HCCCONNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONNH _Sample_label . save_ save_2D-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label . save_ save_2D-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label . save_ save_2D-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-COSY _Sample_label . save_ save_15N-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HMQC-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.05 pH temperature 300 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $Cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Spred2 EVH1 domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY CA C 43.356 0.100 1 2 2 2 SER H H 8.698 0.010 1 3 2 2 SER HA H 4.716 0.010 1 4 2 2 SER CA C 58.303 0.100 1 5 2 2 SER CB C 63.895 0.100 1 6 2 2 SER N N 115.904 0.050 1 7 3 3 MET H H 8.643 0.010 1 8 3 3 MET HA H 4.511 0.010 1 9 3 3 MET HB2 H 2.100 0.010 1 10 3 3 MET HB3 H 2.100 0.010 1 11 3 3 MET HG2 H 2.644 0.010 2 12 3 3 MET HG3 H 2.521 0.010 2 13 3 3 MET CA C 55.841 0.100 1 14 3 3 MET CB C 32.653 0.100 1 15 3 3 MET N N 122.335 0.050 1 16 4 4 THR H H 8.175 0.010 1 17 4 4 THR HA H 4.717 0.010 1 18 4 4 THR HB H 4.265 0.010 1 19 4 4 THR HG2 H 1.180 0.010 1 20 4 4 THR CA C 61.923 0.100 1 21 4 4 THR CB C 69.491 0.100 1 22 4 4 THR CG2 C 21.741 0.100 1 23 4 4 THR N N 114.909 0.050 1 24 5 5 GLU H H 8.357 0.010 1 25 5 5 GLU HA H 4.184 0.010 1 26 5 5 GLU HB2 H 1.913 0.010 1 27 5 5 GLU HB3 H 1.913 0.010 1 28 5 5 GLU HG2 H 2.221 0.010 1 29 5 5 GLU HG3 H 2.221 0.010 1 30 5 5 GLU N N 123.153 0.050 1 31 6 6 GLU H H 8.365 0.010 1 32 6 6 GLU HA H 4.263 0.010 1 33 6 6 GLU HB2 H 1.901 0.010 1 34 6 6 GLU HB3 H 1.901 0.010 1 35 6 6 GLU HG2 H 2.229 0.010 1 36 6 6 GLU HG3 H 2.229 0.010 1 37 6 6 GLU CA C 56.627 0.100 1 38 6 6 GLU CB C 30.449 0.100 1 39 6 6 GLU CG C 36.267 0.100 1 40 6 6 GLU N N 123.221 0.050 1 41 7 7 THR H H 8.211 0.010 1 42 7 7 THR HA H 4.228 0.010 1 43 7 7 THR HB H 4.029 0.010 1 44 7 7 THR HG2 H 1.112 0.010 1 45 7 7 THR CA C 61.799 0.100 1 46 7 7 THR CB C 70.076 0.100 1 47 7 7 THR CG2 C 21.662 0.100 1 48 7 7 THR N N 116.046 0.050 1 49 8 8 HIS H H 8.485 0.010 1 50 8 8 HIS HA H 4.853 0.010 1 51 8 8 HIS HB2 H 3.158 0.010 2 52 8 8 HIS HB3 H 3.041 0.010 2 53 8 8 HIS HD2 H 7.244 0.010 1 54 8 8 HIS HE1 H 8.593 0.010 1 55 8 8 HIS CA C 53.049 0.100 1 56 8 8 HIS CB C 29.097 0.100 1 57 8 8 HIS CD2 C 120.274 0.100 1 58 8 8 HIS N N 120.538 0.050 1 59 9 9 PRO HA H 4.221 0.010 1 60 9 9 PRO HB2 H 2.077 0.010 1 61 9 9 PRO HB3 H 2.077 0.010 1 62 9 9 PRO HG2 H 1.535 0.010 1 63 9 9 PRO HG3 H 1.535 0.010 1 64 9 9 PRO HD2 H 3.291 0.010 2 65 9 9 PRO HD3 H 3.042 0.010 2 66 9 9 PRO CA C 63.448 0.100 1 67 9 9 PRO CB C 32.186 0.100 1 68 9 9 PRO CG C 27.877 0.100 1 69 9 9 PRO CD C 50.430 0.100 1 70 10 10 ASP H H 8.658 0.010 1 71 10 10 ASP HA H 4.571 0.010 1 72 10 10 ASP HB2 H 2.697 0.010 2 73 10 10 ASP HB3 H 2.618 0.010 2 74 10 10 ASP CA C 54.332 0.100 1 75 10 10 ASP CB C 40.882 0.100 1 76 10 10 ASP N N 122.600 0.050 1 77 11 11 ASP H H 8.747 0.010 1 78 11 11 ASP HA H 4.457 0.010 1 79 11 11 ASP HB2 H 2.698 0.010 1 80 11 11 ASP HB3 H 2.698 0.010 1 81 11 11 ASP CA C 57.314 0.100 1 82 11 11 ASP CB C 40.916 0.100 1 83 11 11 ASP N N 122.903 0.050 1 84 12 12 ASP H H 8.472 0.010 1 85 12 12 ASP HA H 4.556 0.010 1 86 12 12 ASP HB2 H 2.698 0.010 1 87 12 12 ASP HB3 H 2.698 0.010 1 88 12 12 ASP CA C 55.119 0.100 1 89 12 12 ASP CB C 40.325 0.100 1 90 12 12 ASP N N 117.828 0.050 1 91 13 13 SER H H 8.096 0.010 1 92 13 13 SER HA H 4.365 0.010 1 93 13 13 SER HB2 H 4.037 0.010 2 94 13 13 SER HB3 H 3.850 0.010 2 95 13 13 SER CA C 59.856 0.100 1 96 13 13 SER CB C 64.288 0.100 1 97 13 13 SER N N 114.762 0.050 1 98 14 14 TYR H H 7.600 0.010 1 99 14 14 TYR HA H 4.580 0.010 1 100 14 14 TYR HB2 H 2.952 0.010 2 101 14 14 TYR HB3 H 2.553 0.010 2 102 14 14 TYR HD1 H 7.226 0.010 1 103 14 14 TYR HD2 H 7.226 0.010 1 104 14 14 TYR HE1 H 6.526 0.010 1 105 14 14 TYR HE2 H 6.526 0.010 1 106 14 14 TYR CA C 59.307 0.100 1 107 14 14 TYR CB C 38.580 0.100 1 108 14 14 TYR N N 120.642 0.050 1 109 15 15 ILE H H 9.198 0.010 1 110 15 15 ILE HA H 4.235 0.010 1 111 15 15 ILE HB H 1.724 0.010 1 112 15 15 ILE HG12 H 1.421 0.010 2 113 15 15 ILE HG13 H 1.050 0.010 2 114 15 15 ILE HG2 H 0.908 0.010 1 115 15 15 ILE HD1 H 0.736 0.010 1 116 15 15 ILE CA C 62.560 0.100 1 117 15 15 ILE CB C 39.311 0.100 1 118 15 15 ILE CG1 C 27.893 0.100 1 119 15 15 ILE CG2 C 18.006 0.100 1 120 15 15 ILE CD1 C 16.989 0.100 1 121 15 15 ILE N N 120.780 0.050 1 122 16 16 VAL H H 7.433 0.010 1 123 16 16 VAL HA H 4.470 0.010 1 124 16 16 VAL HB H 4.218 0.010 1 125 16 16 VAL HG1 H 0.897 0.010 1 126 16 16 VAL HG2 H 0.897 0.010 1 127 16 16 VAL CA C 60.502 0.100 1 128 16 16 VAL CB C 33.268 0.100 1 129 16 16 VAL N N 116.482 0.050 1 130 17 17 ARG H H 8.589 0.010 1 131 17 17 ARG HA H 5.057 0.010 1 132 17 17 ARG HB2 H 1.687 0.010 2 133 17 17 ARG HB3 H 1.278 0.010 2 134 17 17 ARG HG2 H 1.228 0.010 2 135 17 17 ARG HG3 H 0.902 0.010 2 136 17 17 ARG HD2 H 2.304 0.010 2 137 17 17 ARG HD3 H 1.902 0.010 2 138 17 17 ARG CA C 57.185 0.100 1 139 17 17 ARG CB C 33.752 0.100 1 140 17 17 ARG CG C 27.692 0.100 1 141 17 17 ARG CD C 43.660 0.100 1 142 17 17 ARG N N 129.309 0.050 1 143 18 18 VAL H H 9.244 0.010 1 144 18 18 VAL HA H 4.897 0.010 1 145 18 18 VAL HB H 2.422 0.010 1 146 18 18 VAL HG1 H 1.026 0.010 1 147 18 18 VAL HG2 H 1.026 0.010 1 148 18 18 VAL CA C 58.897 0.100 1 149 18 18 VAL CB C 36.978 0.100 1 150 18 18 VAL CG1 C 21.977 0.100 2 151 18 18 VAL CG2 C 18.838 0.100 2 152 18 18 VAL N N 118.396 0.050 1 153 19 19 LYS H H 8.687 0.010 1 154 19 19 LYS HA H 5.296 0.010 1 155 19 19 LYS HB2 H 1.760 0.010 1 156 19 19 LYS HB3 H 1.760 0.010 1 157 19 19 LYS HG2 H 1.513 0.010 1 158 19 19 LYS HG3 H 1.513 0.010 1 159 19 19 LYS CA C 55.382 0.100 1 160 19 19 LYS CB C 33.143 0.100 1 161 19 19 LYS CG C 25.902 0.100 1 162 19 19 LYS CD C 29.357 0.100 1 163 19 19 LYS N N 121.322 0.050 1 164 20 20 ALA H H 9.104 0.010 1 165 20 20 ALA HA H 4.608 0.010 1 166 20 20 ALA HB H 0.760 0.010 1 167 20 20 ALA CA C 51.237 0.100 1 168 20 20 ALA CB C 24.272 0.100 1 169 20 20 ALA N N 123.330 0.050 1 170 21 21 VAL H H 8.438 0.010 1 171 21 21 VAL HA H 4.229 0.010 1 172 21 21 VAL HB H 1.849 0.010 1 173 21 21 VAL HG1 H 0.836 0.010 1 174 21 21 VAL HG2 H 0.836 0.010 1 175 21 21 VAL CA C 61.613 0.100 1 176 21 21 VAL CB C 33.941 0.100 1 177 21 21 VAL N N 119.889 0.050 1 178 22 22 VAL H H 8.624 0.010 1 179 22 22 VAL HA H 4.030 0.010 1 180 22 22 VAL HB H 1.852 0.010 1 181 22 22 VAL HG1 H 0.643 0.010 1 182 22 22 VAL HG2 H 0.643 0.010 1 183 22 22 VAL CA C 63.943 0.100 1 184 22 22 VAL CB C 31.638 0.100 1 185 22 22 VAL N N 127.991 0.050 1 186 23 23 MET H H 8.681 0.010 1 187 23 23 MET HA H 5.292 0.010 1 188 23 23 MET HB2 H 1.962 0.010 2 189 23 23 MET HB3 H 1.502 0.010 2 190 23 23 MET HG2 H 2.585 0.010 2 191 23 23 MET HG3 H 2.179 0.010 2 192 23 23 MET HE H 1.429 0.010 1 193 23 23 MET CA C 52.417 0.100 1 194 23 23 MET CB C 34.319 0.100 1 195 23 23 MET CG C 31.990 0.100 1 196 23 23 MET CE C 16.054 0.100 1 197 23 23 MET N N 126.385 0.050 1 198 24 24 THR H H 9.473 0.010 1 199 24 24 THR HA H 4.663 0.010 1 200 24 24 THR HB H 3.719 0.010 1 201 24 24 THR HG2 H 0.897 0.010 1 202 24 24 THR CA C 60.115 0.100 1 203 24 24 THR CB C 70.973 0.100 1 204 24 24 THR CG2 C 20.638 0.100 1 205 24 24 THR N N 117.192 0.050 1 206 25 25 ARG H H 7.883 0.010 1 207 25 25 ARG HA H 3.793 0.010 1 208 25 25 ARG HB2 H 0.771 0.010 1 209 25 25 ARG HB3 H 0.771 0.010 1 210 25 25 ARG HG2 H 0.439 0.010 1 211 25 25 ARG HG3 H 0.439 0.010 1 212 25 25 ARG HD2 H 2.031 0.010 2 213 25 25 ARG HD3 H 1.904 0.010 2 214 25 25 ARG CA C 54.662 0.100 1 215 25 25 ARG CB C 30.559 0.100 1 216 25 25 ARG CG C 26.899 0.100 1 217 25 25 ARG CD C 42.771 0.100 1 218 25 25 ARG N N 126.271 0.050 1 219 26 26 ASP H H 8.684 0.010 1 220 26 26 ASP HA H 4.606 0.010 1 221 26 26 ASP HB2 H 2.744 0.010 2 222 26 26 ASP HB3 H 2.472 0.010 2 223 26 26 ASP CA C 52.533 0.100 1 224 26 26 ASP CB C 41.948 0.100 1 225 26 26 ASP N N 126.594 0.050 1 226 27 27 ASP H H 8.729 0.010 1 227 27 27 ASP HA H 4.227 0.010 1 228 27 27 ASP HB2 H 2.502 0.010 1 229 27 27 ASP HB3 H 2.502 0.010 1 230 27 27 ASP CA C 56.710 0.100 1 231 27 27 ASP CB C 40.660 0.100 1 232 27 27 ASP N N 125.361 0.050 1 233 28 28 SER H H 8.369 0.010 1 234 28 28 SER HA H 4.258 0.010 1 235 28 28 SER HB2 H 3.868 0.010 1 236 28 28 SER HB3 H 3.868 0.010 1 237 28 28 SER CA C 60.711 0.100 1 238 28 28 SER CB C 63.059 0.100 1 239 28 28 SER N N 114.797 0.050 1 240 29 29 SER H H 7.738 0.010 1 241 29 29 SER HA H 4.442 0.010 1 242 29 29 SER HB2 H 3.837 0.010 1 243 29 29 SER HB3 H 3.837 0.010 1 244 29 29 SER CA C 58.598 0.100 1 245 29 29 SER CB C 65.086 0.100 1 246 29 29 SER N N 114.397 0.050 1 247 30 30 GLY H H 8.214 0.010 1 248 30 30 GLY HA2 H 4.043 0.010 2 249 30 30 GLY HA3 H 3.444 0.010 2 250 30 30 GLY CA C 45.670 0.100 1 251 30 30 GLY N N 112.081 0.050 1 252 31 31 GLY H H 7.885 0.010 1 253 31 31 GLY HA2 H 4.054 0.010 2 254 31 31 GLY HA3 H 3.560 0.010 2 255 31 31 GLY CA C 44.598 0.100 1 256 31 31 GLY N N 107.241 0.050 1 257 32 32 TRP H H 8.078 0.010 1 258 32 32 TRP HA H 4.977 0.010 1 259 32 32 TRP HB2 H 2.512 0.010 1 260 32 32 TRP HB3 H 2.512 0.010 1 261 32 32 TRP HD1 H 7.055 0.010 1 262 32 32 TRP HE1 H 9.840 0.010 1 263 32 32 TRP HE3 H 6.864 0.010 1 264 32 32 TRP HZ2 H 6.535 0.010 1 265 32 32 TRP HZ3 H 6.432 0.010 1 266 32 32 TRP HH2 H 6.582 0.010 1 267 32 32 TRP CA C 55.849 0.100 1 268 32 32 TRP CB C 31.271 0.100 1 269 32 32 TRP CD1 C 127.338 0.100 1 270 32 32 TRP CE3 C 119.663 0.100 1 271 32 32 TRP CZ2 C 113.696 0.100 1 272 32 32 TRP CZ3 C 120.914 0.100 1 273 32 32 TRP CH2 C 124.585 0.100 1 274 32 32 TRP N N 119.683 0.050 1 275 32 32 TRP NE1 N 129.387 0.050 1 276 33 33 PHE H H 9.215 0.010 1 277 33 33 PHE HA H 4.990 0.010 1 278 33 33 PHE HB2 H 3.016 0.010 2 279 33 33 PHE HB3 H 2.796 0.010 2 280 33 33 PHE HD1 H 7.048 0.010 1 281 33 33 PHE HD2 H 7.048 0.010 1 282 33 33 PHE HE1 H 6.226 0.010 1 283 33 33 PHE HE2 H 6.226 0.010 1 284 33 33 PHE HZ H 4.586 0.010 1 285 33 33 PHE CA C 55.915 0.100 1 286 33 33 PHE CB C 40.583 0.100 1 287 33 33 PHE CZ C 128.160 0.100 1 288 33 33 PHE N N 120.523 0.050 1 289 34 34 PRO HA H 4.890 0.010 1 290 34 34 PRO HB2 H 1.825 0.010 2 291 34 34 PRO HB3 H 1.687 0.010 2 292 34 34 PRO HG2 H 2.081 0.010 1 293 34 34 PRO HG3 H 2.081 0.010 1 294 34 34 PRO CA C 63.281 0.100 1 295 34 34 PRO CB C 31.882 0.100 1 296 34 34 PRO CG C 28.040 0.100 1 297 35 35 GLN H H 8.561 0.010 1 298 35 35 GLN HA H 4.165 0.010 1 299 35 35 GLN HB2 H 1.793 0.010 1 300 35 35 GLN HB3 H 1.793 0.010 1 301 35 35 GLN HG2 H 2.366 0.010 2 302 35 35 GLN HG3 H 2.237 0.010 2 303 35 35 GLN HE21 H 7.671 0.010 1 304 35 35 GLN HE22 H 6.734 0.010 1 305 35 35 GLN CA C 29.921 0.100 1 306 35 35 GLN CB C 29.872 0.100 1 307 35 35 GLN CG C 33.318 0.100 1 308 35 35 GLN N N 125.567 0.050 1 309 35 35 GLN NE2 N 110.438 0.050 1 310 36 36 GLU H H 9.363 0.010 1 311 36 36 GLU HA H 4.019 0.010 1 312 36 36 GLU HB2 H 2.255 0.010 2 313 36 36 GLU HB3 H 1.875 0.010 2 314 36 36 GLU HG2 H 2.304 0.010 1 315 36 36 GLU HG3 H 2.304 0.010 1 316 36 36 GLU CA C 57.638 0.100 1 317 36 36 GLU CB C 28.358 0.100 1 318 36 36 GLU N N 127.240 0.050 1 319 37 37 GLY H H 8.344 0.010 1 320 37 37 GLY HA2 H 4.244 0.010 2 321 37 37 GLY HA3 H 3.681 0.010 2 322 37 37 GLY CA C 45.647 0.100 1 323 37 37 GLY N N 108.724 0.050 1 324 38 38 GLY H H 7.960 0.010 1 325 38 38 GLY HA2 H 4.019 0.010 2 326 38 38 GLY HA3 H 3.854 0.010 2 327 38 38 GLY CA C 45.927 0.100 1 328 38 38 GLY N N 107.718 0.050 1 329 39 39 GLY H H 8.198 0.010 1 330 39 39 GLY HA2 H 4.219 0.010 2 331 39 39 GLY HA3 H 3.781 0.010 2 332 39 39 GLY CA C 44.077 0.100 1 333 39 39 GLY N N 108.766 0.050 1 334 40 40 ILE H H 8.265 0.010 1 335 40 40 ILE HA H 3.982 0.010 1 336 40 40 ILE HB H 1.776 0.010 1 337 40 40 ILE HG12 H 0.766 0.010 1 338 40 40 ILE HG13 H 0.766 0.010 1 339 40 40 ILE HG2 H 0.800 0.010 1 340 40 40 ILE HD1 H 1.510 0.010 1 341 40 40 ILE CA C 60.560 0.100 1 342 40 40 ILE CB C 38.545 0.100 1 343 40 40 ILE CG1 C 28.158 0.100 1 344 40 40 ILE CG2 C 18.804 0.100 1 345 40 40 ILE N N 120.868 0.050 1 346 41 41 SER H H 9.064 0.010 1 347 41 41 SER HA H 5.164 0.010 1 348 41 41 SER HB2 H 3.464 0.010 2 349 41 41 SER HB3 H 3.155 0.010 2 350 41 41 SER CA C 58.845 0.100 1 351 41 41 SER CB C 65.708 0.100 1 352 41 41 SER N N 123.836 0.050 1 353 42 42 ARG H H 8.749 0.010 1 354 42 42 ARG HA H 4.932 0.010 1 355 42 42 ARG HB2 H 1.782 0.010 2 356 42 42 ARG HB3 H 1.599 0.010 2 357 42 42 ARG HG2 H 1.392 0.010 1 358 42 42 ARG HG3 H 1.392 0.010 1 359 42 42 ARG HD2 H 3.017 0.010 1 360 42 42 ARG HD3 H 3.017 0.010 1 361 42 42 ARG CA C 55.918 0.100 1 362 42 42 ARG CB C 31.314 0.100 1 363 42 42 ARG CG C 27.546 0.100 1 364 42 42 ARG CD C 43.786 0.100 1 365 42 42 ARG N N 121.140 0.050 1 366 43 43 VAL H H 9.738 0.010 1 367 43 43 VAL HA H 5.268 0.010 1 368 43 43 VAL HB H 1.645 0.010 1 369 43 43 VAL HG1 H 0.794 0.010 1 370 43 43 VAL HG2 H 0.794 0.010 1 371 43 43 VAL CA C 60.274 0.100 1 372 43 43 VAL CB C 34.657 0.100 1 373 43 43 VAL N N 127.875 0.050 1 374 44 44 GLY H H 8.813 0.010 1 375 44 44 GLY HA2 H 5.031 0.010 2 376 44 44 GLY HA3 H 4.649 0.010 2 377 44 44 GLY CA C 46.619 0.100 1 378 44 44 GLY N N 111.346 0.050 1 379 45 45 VAL H H 7.715 0.010 1 380 45 45 VAL HA H 5.022 0.010 1 381 45 45 VAL HB H 1.601 0.010 1 382 45 45 VAL HG1 H 0.201 0.010 1 383 45 45 VAL HG2 H 0.201 0.010 1 384 45 45 VAL CA C 60.594 0.100 1 385 45 45 VAL CB C 33.395 0.100 1 386 45 45 VAL N N 118.968 0.050 1 387 46 46 CYS H H 9.805 0.010 1 388 46 46 CYS HA H 5.210 0.010 1 389 46 46 CYS HB2 H 2.255 0.010 2 390 46 46 CYS HB3 H 1.488 0.010 2 391 46 46 CYS CA C 54.751 0.100 1 392 46 46 CYS CB C 30.823 0.100 1 393 46 46 CYS N N 124.958 0.050 1 394 47 47 LYS H H 8.137 0.010 1 395 47 47 LYS HA H 4.253 0.010 1 396 47 47 LYS HB2 H 1.612 0.010 2 397 47 47 LYS HB3 H 1.463 0.010 2 398 47 47 LYS HG2 H 1.048 0.010 1 399 47 47 LYS HG3 H 1.048 0.010 1 400 47 47 LYS HE2 H 2.791 0.010 1 401 47 47 LYS HE3 H 2.791 0.010 1 402 47 47 LYS CA C 56.033 0.100 1 403 47 47 LYS CB C 33.822 0.100 1 404 47 47 LYS CG C 24.986 0.100 1 405 47 47 LYS CD C 29.327 0.100 1 406 47 47 LYS CE C 45.312 0.100 1 407 47 47 LYS N N 123.343 0.050 1 408 48 48 VAL H H 8.025 0.010 1 409 48 48 VAL HA H 4.187 0.010 1 410 48 48 VAL HB H 1.829 0.010 1 411 48 48 VAL HG1 H 0.656 0.010 1 412 48 48 VAL HG2 H 0.656 0.010 1 413 48 48 VAL CA C 60.615 0.100 1 414 48 48 VAL CB C 34.605 0.100 1 415 48 48 VAL N N 122.466 0.050 1 416 49 49 MET H H 8.459 0.010 1 417 49 49 MET HA H 4.436 0.010 1 418 49 49 MET HB2 H 1.817 0.010 1 419 49 49 MET HB3 H 1.817 0.010 1 420 49 49 MET HG2 H 2.484 0.010 2 421 49 49 MET HG3 H 2.430 0.010 2 422 49 49 MET CA C 55.037 0.100 1 423 49 49 MET CB C 32.365 0.100 1 424 49 49 MET N N 123.907 0.050 1 425 50 50 HIS H H 8.448 0.010 1 426 50 50 HIS HA H 4.680 0.010 1 427 50 50 HIS HB2 H 3.018 0.010 2 428 50 50 HIS HB3 H 2.856 0.010 2 429 50 50 HIS HD2 H 7.018 0.010 1 430 50 50 HIS CA C 54.348 0.100 1 431 50 50 HIS CB C 30.322 0.100 1 432 50 50 HIS CD2 C 119.295 0.100 1 433 50 50 HIS N N 121.348 0.050 1 434 51 51 PRO HA H 4.264 0.010 1 435 51 51 PRO HB2 H 2.086 0.010 1 436 51 51 PRO HB3 H 2.086 0.010 1 437 51 51 PRO HG2 H 1.817 0.010 1 438 51 51 PRO HG3 H 1.817 0.010 1 439 51 51 PRO HD2 H 3.464 0.010 2 440 51 51 PRO HD3 H 3.238 0.010 2 441 51 51 PRO CA C 64.249 0.100 1 442 51 51 PRO CB C 31.861 0.100 1 443 51 51 PRO CG C 27.314 0.100 1 444 51 51 PRO CD C 50.784 0.100 1 445 52 52 GLU H H 9.169 0.010 1 446 52 52 GLU HA H 4.231 0.010 1 447 52 52 GLU HB2 H 1.948 0.010 1 448 52 52 GLU HB3 H 1.948 0.010 1 449 52 52 GLU HG2 H 2.195 0.010 1 450 52 52 GLU HG3 H 2.195 0.010 1 451 52 52 GLU CA C 56.859 0.100 1 452 52 52 GLU CB C 29.509 0.100 1 453 52 52 GLU CG C 36.590 0.100 1 454 52 52 GLU N N 119.803 0.050 1 455 53 53 GLY H H 8.231 0.010 1 456 53 53 GLY HA2 H 4.019 0.010 2 457 53 53 GLY HA3 H 3.854 0.010 2 458 53 53 GLY CA C 45.752 0.100 1 459 53 53 GLY N N 108.683 0.050 1 460 54 54 ASN H H 8.412 0.010 1 461 54 54 ASN HA H 4.568 0.010 1 462 54 54 ASN HB2 H 2.748 0.010 1 463 54 54 ASN HB3 H 2.748 0.010 1 464 54 54 ASN HD21 H 7.496 0.010 1 465 54 54 ASN HD22 H 6.775 0.010 1 466 54 54 ASN CA C 53.679 0.100 1 467 54 54 ASN CB C 38.603 0.100 1 468 54 54 ASN N N 118.580 0.050 1 469 54 54 ASN ND2 N 112.346 0.050 1 470 55 55 GLY H H 8.405 0.010 1 471 55 55 GLY HA2 H 3.945 0.010 2 472 55 55 GLY HA3 H 3.731 0.010 2 473 55 55 GLY CA C 45.390 0.100 1 474 55 55 GLY N N 107.739 0.050 1 475 56 56 ARG H H 7.776 0.010 1 476 56 56 ARG HA H 4.238 0.010 1 477 56 56 ARG HB2 H 1.745 0.010 2 478 56 56 ARG HB3 H 1.573 0.010 2 479 56 56 ARG HD2 H 3.050 0.010 1 480 56 56 ARG HD3 H 3.050 0.010 1 481 56 56 ARG CA C 55.966 0.100 1 482 56 56 ARG CB C 31.196 0.100 1 483 56 56 ARG CG C 27.209 0.100 1 484 56 56 ARG CD C 43.686 0.100 1 485 56 56 ARG N N 120.180 0.050 1 486 57 57 SER H H 8.316 0.010 1 487 57 57 SER HA H 4.677 0.010 1 488 57 57 SER HB2 H 3.732 0.010 1 489 57 57 SER HB3 H 3.732 0.010 1 490 57 57 SER CA C 57.858 0.100 1 491 57 57 SER CB C 65.212 0.100 1 492 57 57 SER N N 117.244 0.050 1 493 58 58 GLY H H 8.354 0.010 1 494 58 58 GLY HA2 H 4.164 0.010 2 495 58 58 GLY HA3 H 3.746 0.010 2 496 58 58 GLY CA C 44.665 0.100 1 497 58 58 GLY N N 108.459 0.050 1 498 59 59 PHE H H 8.983 0.010 1 499 59 59 PHE HA H 5.473 0.010 1 500 59 59 PHE HB2 H 2.616 0.010 2 501 59 59 PHE HB3 H 2.437 0.010 2 502 59 59 PHE HD1 H 6.854 0.010 1 503 59 59 PHE HD2 H 6.854 0.010 1 504 59 59 PHE HE1 H 7.095 0.010 1 505 59 59 PHE HE2 H 7.095 0.010 1 506 59 59 PHE HZ H 7.297 0.010 1 507 59 59 PHE CA C 56.982 0.100 1 508 59 59 PHE CB C 44.022 0.100 1 509 59 59 PHE CZ C 129.495 0.100 1 510 59 59 PHE N N 117.709 0.050 1 511 60 60 LEU H H 9.191 0.010 1 512 60 60 LEU HA H 4.644 0.010 1 513 60 60 LEU HB2 H 1.514 0.010 2 514 60 60 LEU HB3 H 1.096 0.010 2 515 60 60 LEU HD1 H 0.473 0.010 2 516 60 60 LEU HD2 H 0.175 0.010 2 517 60 60 LEU CA C 53.534 0.100 1 518 60 60 LEU CB C 47.902 0.100 1 519 60 60 LEU CG C 26.960 0.100 1 520 60 60 LEU CD1 C 25.680 0.100 2 521 60 60 LEU CD2 C 23.321 0.100 2 522 60 60 LEU N N 124.100 0.050 1 523 61 61 ILE H H 8.982 0.010 1 524 61 61 ILE HA H 4.868 0.010 1 525 61 61 ILE HB H 1.964 0.010 1 526 61 61 ILE HG2 H 0.896 0.010 1 527 61 61 ILE HD1 H 0.107 0.010 1 528 61 61 ILE CA C 61.265 0.100 1 529 61 61 ILE CB C 37.699 0.100 1 530 61 61 ILE CG2 C 18.670 0.100 1 531 61 61 ILE CD1 C 13.210 0.100 1 532 61 61 ILE N N 124.307 0.050 1 533 62 62 HIS H H 8.765 0.010 1 534 62 62 HIS HA H 5.479 0.010 1 535 62 62 HIS HB2 H 3.244 0.010 2 536 62 62 HIS HB3 H 2.681 0.010 2 537 62 62 HIS HD2 H 7.077 0.010 1 538 62 62 HIS HE1 H 8.315 0.010 1 539 62 62 HIS CA C 54.763 0.100 1 540 62 62 HIS CB C 33.539 0.100 1 541 62 62 HIS CD2 C 120.190 0.100 1 542 62 62 HIS CE1 C 137.857 0.100 1 543 62 62 HIS N N 125.942 0.050 1 544 63 63 GLY H H 9.717 0.010 1 545 63 63 GLY HA2 H 5.511 0.010 2 546 63 63 GLY HA3 H 3.094 0.010 2 547 63 63 GLY CA C 45.304 0.100 1 548 63 63 GLY N N 116.034 0.050 1 549 64 64 GLU H H 8.553 0.010 1 550 64 64 GLU HA H 5.141 0.010 1 551 64 64 GLU HB2 H 1.756 0.010 1 552 64 64 GLU HB3 H 1.756 0.010 1 553 64 64 GLU HG2 H 2.088 0.010 1 554 64 64 GLU HG3 H 2.088 0.010 1 555 64 64 GLU CA C 53.448 0.100 1 556 64 64 GLU CB C 33.748 0.100 1 557 64 64 GLU N N 122.705 0.050 1 558 65 65 ARG H H 9.487 0.010 1 559 65 65 ARG HA H 4.696 0.010 1 560 65 65 ARG HB2 H 2.294 0.010 2 561 65 65 ARG HB3 H 1.812 0.010 2 562 65 65 ARG HD2 H 3.410 0.010 2 563 65 65 ARG HD3 H 3.075 0.010 2 564 65 65 ARG CA C 57.841 0.100 1 565 65 65 ARG CB C 31.835 0.100 1 566 65 65 ARG CG C 27.383 0.100 1 567 65 65 ARG CD C 45.004 0.100 1 568 65 65 ARG N N 129.390 0.050 1 569 66 66 GLN H H 8.885 0.010 1 570 66 66 GLN HA H 4.081 0.010 1 571 66 66 GLN HB2 H 2.046 0.010 2 572 66 66 GLN HB3 H 1.983 0.010 2 573 66 66 GLN HG2 H 2.266 0.010 1 574 66 66 GLN HG3 H 2.266 0.010 1 575 66 66 GLN HE21 H 7.362 0.010 1 576 66 66 GLN HE22 H 6.948 0.010 1 577 66 66 GLN CA C 59.492 0.100 1 578 66 66 GLN CB C 29.449 0.100 1 579 66 66 GLN CG C 34.684 0.100 1 580 66 66 GLN N N 125.368 0.050 1 581 66 66 GLN NE2 N 111.227 0.050 1 582 67 67 LYS H H 8.742 0.010 1 583 67 67 LYS HA H 4.042 0.010 1 584 67 67 LYS HB2 H 1.984 0.010 2 585 67 67 LYS HB3 H 1.633 0.010 2 586 67 67 LYS HG2 H 1.312 0.010 1 587 67 67 LYS HG3 H 1.312 0.010 1 588 67 67 LYS HE2 H 2.910 0.010 1 589 67 67 LYS HE3 H 2.910 0.010 1 590 67 67 LYS CA C 59.433 0.100 1 591 67 67 LYS CB C 32.645 0.100 1 592 67 67 LYS CG C 24.406 0.100 1 593 67 67 LYS CD C 29.513 0.100 1 594 67 67 LYS CE C 45.477 0.100 1 595 67 67 LYS N N 116.510 0.050 1 596 68 68 ASP H H 7.555 0.010 1 597 68 68 ASP HA H 4.659 0.010 1 598 68 68 ASP HB2 H 2.962 0.010 2 599 68 68 ASP HB3 H 2.456 0.010 2 600 68 68 ASP CA C 52.287 0.100 1 601 68 68 ASP CB C 41.361 0.100 1 602 68 68 ASP N N 113.516 0.050 1 603 69 69 LYS H H 7.999 0.010 1 604 69 69 LYS HA H 3.962 0.010 1 605 69 69 LYS HB2 H 1.962 0.010 1 606 69 69 LYS HB3 H 1.962 0.010 1 607 69 69 LYS HG2 H 1.339 0.010 1 608 69 69 LYS HG3 H 1.339 0.010 1 609 69 69 LYS HD2 H 1.595 0.010 1 610 69 69 LYS HD3 H 1.595 0.010 1 611 69 69 LYS HE2 H 2.946 0.010 1 612 69 69 LYS HE3 H 2.946 0.010 1 613 69 69 LYS CA C 57.802 0.100 1 614 69 69 LYS CB C 29.814 0.100 1 615 69 69 LYS CG C 24.413 0.100 1 616 69 69 LYS CD C 25.769 0.100 1 617 69 69 LYS CE C 42.076 0.100 1 618 69 69 LYS N N 115.806 0.050 1 619 70 70 LEU H H 7.211 0.010 1 620 70 70 LEU HA H 4.153 0.010 1 621 70 70 LEU HB2 H 1.564 0.010 2 622 70 70 LEU HB3 H 1.442 0.010 2 623 70 70 LEU HG H 1.337 0.010 1 624 70 70 LEU HD1 H 0.911 0.010 2 625 70 70 LEU HD2 H 0.751 0.010 2 626 70 70 LEU CA C 55.912 0.100 1 627 70 70 LEU CB C 43.203 0.100 1 628 70 70 LEU CG C 25.726 0.100 1 629 70 70 LEU CD1 C 26.908 0.100 1 630 70 70 LEU CD2 C 26.908 0.100 1 631 70 70 LEU N N 120.018 0.050 1 632 71 71 VAL H H 8.786 0.010 1 633 71 71 VAL HA H 4.189 0.010 1 634 71 71 VAL HB H 2.116 0.010 1 635 71 71 VAL HG1 H 1.104 0.010 2 636 71 71 VAL HG2 H 0.789 0.010 2 637 71 71 VAL CA C 64.374 0.100 1 638 71 71 VAL CB C 30.721 0.100 1 639 71 71 VAL CG1 C 22.925 0.100 2 640 71 71 VAL CG2 C 21.620 0.100 2 641 71 71 VAL N N 127.496 0.050 1 642 72 72 VAL H H 7.693 0.010 1 643 72 72 VAL HA H 4.378 0.010 1 644 72 72 VAL HB H 2.280 0.010 1 645 72 72 VAL HG1 H 0.832 0.010 2 646 72 72 VAL HG2 H 0.652 0.010 2 647 72 72 VAL CA C 60.742 0.100 1 648 72 72 VAL CB C 33.085 0.100 1 649 72 72 VAL CG1 C 22.112 0.100 2 650 72 72 VAL CG2 C 18.633 0.100 2 651 72 72 VAL N N 120.833 0.050 1 652 73 73 LEU H H 7.305 0.010 1 653 73 73 LEU HA H 4.478 0.010 1 654 73 73 LEU HB2 H 1.623 0.010 2 655 73 73 LEU HB3 H 1.232 0.010 2 656 73 73 LEU HG H 0.779 0.010 1 657 73 73 LEU HD1 H 0.824 0.010 1 658 73 73 LEU HD2 H 0.824 0.010 1 659 73 73 LEU CA C 55.728 0.100 1 660 73 73 LEU CB C 46.428 0.100 1 661 73 73 LEU CG C 27.952 0.100 1 662 73 73 LEU N N 122.863 0.050 1 663 74 74 GLU H H 8.661 0.010 1 664 74 74 GLU HA H 5.396 0.010 1 665 74 74 GLU HB2 H 2.002 0.010 2 666 74 74 GLU HB3 H 1.859 0.010 2 667 74 74 GLU HG2 H 2.153 0.010 2 668 74 74 GLU HG3 H 2.074 0.010 2 669 74 74 GLU CA C 56.472 0.100 1 670 74 74 GLU CB C 32.164 0.100 1 671 74 74 GLU CG C 37.386 0.100 1 672 74 74 GLU N N 128.668 0.050 1 673 75 75 CYS H H 8.781 0.010 1 674 75 75 CYS HA H 4.915 0.010 1 675 75 75 CYS HB2 H 2.725 0.010 2 676 75 75 CYS HB3 H 2.585 0.010 2 677 75 75 CYS CA C 55.887 0.100 1 678 75 75 CYS CB C 30.115 0.100 1 679 75 75 CYS N N 122.108 0.050 1 680 76 76 TYR H H 9.047 0.010 1 681 76 76 TYR HA H 4.663 0.010 1 682 76 76 TYR HB2 H 2.993 0.010 2 683 76 76 TYR HB3 H 2.801 0.010 2 684 76 76 TYR HD1 H 7.231 0.010 1 685 76 76 TYR HD2 H 7.231 0.010 1 686 76 76 TYR HE1 H 6.707 0.010 1 687 76 76 TYR HE2 H 6.707 0.010 1 688 76 76 TYR CA C 60.175 0.100 1 689 76 76 TYR CB C 38.418 0.100 1 690 76 76 TYR N N 126.107 0.050 1 691 77 77 VAL H H 8.440 0.010 1 692 77 77 VAL HA H 3.509 0.010 1 693 77 77 VAL HB H 1.822 0.010 1 694 77 77 VAL HG1 H 0.703 0.010 1 695 77 77 VAL HG2 H 0.703 0.010 1 696 77 77 VAL CA C 64.106 0.100 1 697 77 77 VAL CB C 31.916 0.100 1 698 77 77 VAL N N 120.545 0.050 1 699 78 78 ARG H H 6.240 0.010 1 700 78 78 ARG HA H 4.808 0.010 1 701 78 78 ARG HB2 H 2.143 0.010 2 702 78 78 ARG HB3 H 1.683 0.010 2 703 78 78 ARG HG2 H 1.762 0.010 1 704 78 78 ARG HG3 H 1.762 0.010 1 705 78 78 ARG HD2 H 3.363 0.010 2 706 78 78 ARG HD3 H 3.207 0.010 2 707 78 78 ARG CA C 53.132 0.100 1 708 78 78 ARG CB C 35.231 0.100 1 709 78 78 ARG CG C 26.851 0.100 1 710 78 78 ARG CD C 43.265 0.100 1 711 78 78 ARG N N 121.141 0.050 1 712 79 79 LYS H H 9.153 0.010 1 713 79 79 LYS HA H 3.971 0.010 1 714 79 79 LYS HB2 H 1.839 0.010 1 715 79 79 LYS HB3 H 1.839 0.010 1 716 79 79 LYS HG2 H 1.497 0.010 1 717 79 79 LYS HG3 H 1.497 0.010 1 718 79 79 LYS HD2 H 1.658 0.010 1 719 79 79 LYS HD3 H 1.658 0.010 1 720 79 79 LYS CA C 58.409 0.100 1 721 79 79 LYS CB C 32.420 0.100 1 722 79 79 LYS CG C 25.242 0.100 1 723 79 79 LYS CD C 29.125 0.100 1 724 79 79 LYS N N 119.544 0.050 1 725 80 80 ASP H H 8.081 0.010 1 726 80 80 ASP HA H 4.584 0.010 1 727 80 80 ASP HB2 H 2.961 0.010 2 728 80 80 ASP HB3 H 2.507 0.010 2 729 80 80 ASP CA C 52.428 0.100 1 730 80 80 ASP CB C 39.686 0.100 1 731 80 80 ASP N N 114.205 0.050 1 732 81 81 LEU H H 7.168 0.010 1 733 81 81 LEU HA H 4.520 0.010 1 734 81 81 LEU HB2 H 1.767 0.010 1 735 81 81 LEU HB3 H 1.767 0.010 1 736 81 81 LEU HD1 H 0.766 0.010 1 737 81 81 LEU HD2 H 0.766 0.010 1 738 81 81 LEU CA C 57.470 0.100 1 739 81 81 LEU CB C 43.589 0.100 1 740 81 81 LEU CG C 28.013 0.100 1 741 81 81 LEU N N 122.002 0.050 1 742 82 82 VAL H H 8.740 0.010 1 743 82 82 VAL HA H 4.305 0.010 1 744 82 82 VAL HB H 2.090 0.010 1 745 82 82 VAL HG1 H 1.096 0.010 1 746 82 82 VAL HG2 H 1.096 0.010 1 747 82 82 VAL CA C 62.600 0.100 1 748 82 82 VAL CB C 33.589 0.100 1 749 82 82 VAL N N 128.762 0.050 1 750 83 83 TYR H H 9.210 0.010 1 751 83 83 TYR HA H 4.799 0.010 1 752 83 83 TYR HB2 H 2.994 0.010 2 753 83 83 TYR HB3 H 2.373 0.010 2 754 83 83 TYR HD1 H 6.528 0.010 1 755 83 83 TYR HD2 H 6.528 0.010 1 756 83 83 TYR HE1 H 6.427 0.010 1 757 83 83 TYR HE2 H 6.427 0.010 1 758 83 83 TYR CA C 58.132 0.100 1 759 83 83 TYR CB C 41.899 0.100 1 760 83 83 TYR N N 135.319 0.050 1 761 84 84 THR H H 9.459 0.010 1 762 84 84 THR HA H 4.149 0.010 1 763 84 84 THR HB H 2.440 0.010 1 764 84 84 THR HG2 H 0.771 0.010 1 765 84 84 THR CA C 62.330 0.100 1 766 84 84 THR CB C 69.970 0.100 1 767 84 84 THR CG2 C 21.420 0.100 1 768 84 84 THR N N 127.232 0.050 1 769 85 85 LYS H H 8.611 0.010 1 770 85 85 LYS HA H 4.093 0.010 1 771 85 85 LYS HB2 H 1.628 0.010 2 772 85 85 LYS HB3 H 1.061 0.010 2 773 85 85 LYS CA C 54.767 0.100 1 774 85 85 LYS CB C 29.453 0.100 1 775 85 85 LYS CG C 23.362 0.100 1 776 85 85 LYS N N 127.508 0.050 1 777 86 86 ALA H H 7.481 0.010 1 778 86 86 ALA HA H 4.099 0.010 1 779 86 86 ALA HB H 1.441 0.010 1 780 86 86 ALA CA C 55.170 0.100 1 781 86 86 ALA CB C 19.827 0.100 1 782 86 86 ALA N N 129.581 0.050 1 783 87 87 ASN H H 8.772 0.010 1 784 87 87 ASN HA H 4.783 0.010 1 785 87 87 ASN HB2 H 3.191 0.010 1 786 87 87 ASN HB3 H 3.191 0.010 1 787 87 87 ASN HD21 H 7.809 0.010 1 788 87 87 ASN HD22 H 6.907 0.010 1 789 87 87 ASN CA C 52.655 0.100 1 790 87 87 ASN CB C 37.683 0.100 1 791 87 87 ASN N N 113.707 0.050 1 792 87 87 ASN ND2 N 114.892 0.050 1 793 88 88 PRO HA H 4.455 0.010 1 794 88 88 PRO HB2 H 2.474 0.010 1 795 88 88 PRO HB3 H 2.474 0.010 1 796 88 88 PRO HG2 H 2.259 0.010 2 797 88 88 PRO HG3 H 1.987 0.010 2 798 88 88 PRO CA C 65.958 0.100 1 799 88 88 PRO CB C 33.065 0.100 1 800 88 88 PRO CG C 28.301 0.100 1 801 89 89 THR H H 8.360 0.010 1 802 89 89 THR HA H 4.455 0.010 1 803 89 89 THR HB H 4.959 0.010 1 804 89 89 THR HG2 H 0.821 0.010 1 805 89 89 THR CA C 60.265 0.100 1 806 89 89 THR CB C 69.418 0.100 1 807 89 89 THR CG2 C 21.685 0.100 1 808 89 89 THR N N 100.278 0.050 1 809 90 90 PHE H H 7.712 0.010 1 810 90 90 PHE HA H 5.966 0.010 1 811 90 90 PHE HB2 H 3.108 0.010 2 812 90 90 PHE HB3 H 2.772 0.010 2 813 90 90 PHE HD1 H 7.044 0.010 1 814 90 90 PHE HD2 H 7.044 0.010 1 815 90 90 PHE CA C 56.509 0.100 1 816 90 90 PHE CB C 40.570 0.100 1 817 90 90 PHE N N 124.022 0.050 1 818 91 91 HIS H H 8.127 0.010 1 819 91 91 HIS HA H 5.146 0.010 1 820 91 91 HIS HB2 H 3.159 0.010 2 821 91 91 HIS HB3 H 2.896 0.010 2 822 91 91 HIS HD2 H 7.404 0.010 1 823 91 91 HIS HE1 H 7.487 0.010 1 824 91 91 HIS CA C 51.317 0.100 1 825 91 91 HIS CB C 35.845 0.100 1 826 91 91 HIS CD2 C 114.924 0.100 1 827 91 91 HIS CE1 C 138.020 0.100 1 828 91 91 HIS N N 125.713 0.050 1 829 92 92 HIS H H 8.493 0.010 1 830 92 92 HIS HA H 4.969 0.010 1 831 92 92 HIS HB2 H 2.820 0.010 1 832 92 92 HIS HB3 H 2.820 0.010 1 833 92 92 HIS HD2 H 5.617 0.010 1 834 92 92 HIS HE1 H 7.740 0.010 1 835 92 92 HIS CA C 54.428 0.100 1 836 92 92 HIS CB C 34.139 0.100 1 837 92 92 HIS CD2 C 119.168 0.100 1 838 92 92 HIS CE1 C 137.912 0.100 1 839 92 92 HIS N N 116.090 0.050 1 840 93 93 TRP H H 9.390 0.010 1 841 93 93 TRP HA H 5.834 0.010 1 842 93 93 TRP HB2 H 3.468 0.010 2 843 93 93 TRP HB3 H 3.242 0.010 2 844 93 93 TRP HD1 H 6.800 0.010 1 845 93 93 TRP HE3 H 7.043 0.010 1 846 93 93 TRP HZ2 H 6.886 0.010 1 847 93 93 TRP HZ3 H 6.737 0.010 1 848 93 93 TRP HH2 H 6.730 0.010 1 849 93 93 TRP CA C 56.924 0.100 1 850 93 93 TRP CB C 33.113 0.100 1 851 93 93 TRP CD1 C 124.344 0.100 1 852 93 93 TRP CE3 C 126.352 0.100 1 853 93 93 TRP CZ2 C 114.001 0.100 1 854 93 93 TRP CZ3 C 120.983 0.100 1 855 93 93 TRP CH2 C 123.124 0.100 1 856 93 93 TRP N N 115.891 0.050 1 857 94 94 LYS H H 8.709 0.010 1 858 94 94 LYS HA H 5.797 0.010 1 859 94 94 LYS HB2 H 1.855 0.010 2 860 94 94 LYS HB3 H 1.742 0.010 2 861 94 94 LYS HG2 H 1.381 0.010 1 862 94 94 LYS HG3 H 1.381 0.010 1 863 94 94 LYS CA C 54.603 0.100 1 864 94 94 LYS CB C 36.488 0.100 1 865 94 94 LYS CG C 24.697 0.100 1 866 94 94 LYS CD C 29.891 0.100 1 867 94 94 LYS N N 121.060 0.050 1 868 95 95 VAL H H 9.149 0.010 1 869 95 95 VAL HA H 4.607 0.010 1 870 95 95 VAL HB H 1.262 0.010 1 871 95 95 VAL HG1 H 0.752 0.010 2 872 95 95 VAL HG2 H 2.429 0.010 2 873 95 95 VAL CA C 61.413 0.100 1 874 95 95 VAL CB C 34.49 0.100 1 875 95 95 VAL CG1 C 22.18 0.100 2 876 95 95 VAL CG2 C 19.90 0.100 2 877 95 95 VAL N N 124.362 0.050 1 878 96 96 ASP H H 9.541 0.010 1 879 96 96 ASP HA H 4.310 0.010 1 880 96 96 ASP HB2 H 3.070 0.010 2 881 96 96 ASP HB3 H 2.798 0.010 2 882 96 96 ASP CA C 55.914 0.100 1 883 96 96 ASP CB C 40.164 0.100 1 884 96 96 ASP N N 129.322 0.050 1 885 97 97 ASN H H 8.992 0.010 1 886 97 97 ASN HA H 4.301 0.010 1 887 97 97 ASN HB2 H 3.043 0.010 2 888 97 97 ASN HB3 H 2.886 0.010 2 889 97 97 ASN HD21 H 7.593 0.010 1 890 97 97 ASN HD22 H 6.934 0.010 1 891 97 97 ASN CA C 54.612 0.100 1 892 97 97 ASN CB C 38.532 0.100 1 893 97 97 ASN N N 110.986 0.050 1 894 97 97 ASN ND2 N 113.642 0.050 1 895 98 98 ARG H H 8.326 0.010 1 896 98 98 ARG HA H 4.516 0.010 1 897 98 98 ARG HB2 H 1.985 0.010 2 898 98 98 ARG HB3 H 1.556 0.010 2 899 98 98 ARG HG2 H 1.798 0.010 1 900 98 98 ARG HG3 H 1.798 0.010 1 901 98 98 ARG HD2 H 3.336 0.010 2 902 98 98 ARG HD3 H 3.186 0.010 2 903 98 98 ARG CA C 55.402 0.100 1 904 98 98 ARG CB C 34.431 0.100 1 905 98 98 ARG CG C 27.365 0.100 1 906 98 98 ARG CD C 43.732 0.100 1 907 98 98 ARG N N 121.190 0.050 1 908 99 99 LYS H H 7.839 0.010 1 909 99 99 LYS HA H 5.257 0.010 1 910 99 99 LYS HB2 H 1.720 0.010 2 911 99 99 LYS HB3 H 1.713 0.010 2 912 99 99 LYS HG2 H 1.274 0.010 1 913 99 99 LYS HG3 H 1.274 0.010 1 914 99 99 LYS HD2 H 1.499 0.010 1 915 99 99 LYS HD3 H 1.499 0.010 1 916 99 99 LYS CA C 55.043 0.100 1 917 99 99 LYS CB C 35.165 0.100 1 918 99 99 LYS CG C 25.534 0.100 1 919 99 99 LYS CD C 29.814 0.100 1 920 99 99 LYS N N 119.165 0.050 1 921 100 100 PHE H H 8.240 0.010 1 922 100 100 PHE HA H 4.855 0.010 1 923 100 100 PHE HB2 H 2.203 0.010 2 924 100 100 PHE HB3 H 0.692 0.010 2 925 100 100 PHE HD1 H 6.921 0.010 1 926 100 100 PHE HD2 H 6.921 0.010 1 927 100 100 PHE HE1 H 7.333 0.010 1 928 100 100 PHE HE2 H 7.333 0.010 1 929 100 100 PHE CA C 56.231 0.100 1 930 100 100 PHE CB C 44.194 0.100 1 931 100 100 PHE N N 119.712 0.050 1 932 101 101 GLY H H 7.784 0.010 1 933 101 101 GLY HA2 H 4.333 0.010 2 934 101 101 GLY HA3 H 2.910 0.010 2 935 101 101 GLY CA C 45.004 0.100 1 936 101 101 GLY N N 104.382 0.050 1 937 102 102 LEU H H 8.594 0.010 1 938 102 102 LEU HA H 4.881 0.010 1 939 102 102 LEU HB2 H 0.903 0.010 1 940 102 102 LEU HB3 H 0.903 0.010 1 941 102 102 LEU HG H 0.643 0.010 1 942 102 102 LEU HD1 H 0.033 0.010 1 943 102 102 LEU HD2 H 0.033 0.010 1 944 102 102 LEU CA C 53.503 0.100 1 945 102 102 LEU CB C 46.970 0.100 1 946 102 102 LEU CG C 25.549 0.100 1 947 102 102 LEU N N 119.434 0.050 1 948 103 103 THR H H 8.494 0.010 1 949 103 103 THR HA H 5.253 0.010 1 950 103 103 THR HB H 3.915 0.010 1 951 103 103 THR HG2 H 1.139 0.010 1 952 103 103 THR CA C 60.975 0.100 1 953 103 103 THR CB C 69.500 0.100 1 954 103 103 THR CG2 C 22.162 0.100 1 955 103 103 THR N N 115.548 0.050 1 956 104 104 PHE H H 9.106 0.010 1 957 104 104 PHE HA H 4.550 0.010 1 958 104 104 PHE HB2 H 3.484 0.010 2 959 104 104 PHE HB3 H 2.307 0.010 2 960 104 104 PHE HD1 H 6.404 0.010 1 961 104 104 PHE HD2 H 6.404 0.010 1 962 104 104 PHE HE1 H 7.198 0.010 1 963 104 104 PHE HE2 H 7.198 0.010 1 964 104 104 PHE HZ H 7.460 0.010 1 965 104 104 PHE CA C 57.530 0.100 1 966 104 104 PHE CB C 42.223 0.100 1 967 104 104 PHE N N 126.198 0.050 1 968 105 105 GLN H H 10.363 0.010 1 969 105 105 GLN HA H 4.248 0.010 1 970 105 105 GLN HB2 H 2.179 0.010 1 971 105 105 GLN HB3 H 2.179 0.010 1 972 105 105 GLN HG2 H 2.465 0.010 2 973 105 105 GLN HG3 H 2.316 0.010 2 974 105 105 GLN HE21 H 7.343 0.010 1 975 105 105 GLN HE22 H 6.845 0.010 1 976 105 105 GLN CA C 56.548 0.100 1 977 105 105 GLN CB C 29.799 0.100 1 978 105 105 GLN CG C 34.644 0.100 1 979 105 105 GLN N N 118.392 0.050 1 980 105 105 GLN NE2 N 111.706 0.050 1 981 106 106 SER H H 7.424 0.010 1 982 106 106 SER HA H 5.031 0.010 1 983 106 106 SER HB2 H 4.182 0.010 2 984 106 106 SER HB3 H 3.855 0.010 2 985 106 106 SER CA C 54.971 0.100 1 986 106 106 SER CB C 65.306 0.100 1 987 106 106 SER N N 109.133 0.050 1 988 107 107 PRO HA H 4.359 0.010 1 989 107 107 PRO HB2 H 2.329 0.010 2 990 107 107 PRO HB3 H 2.021 0.010 2 991 107 107 PRO HG2 H 2.190 0.010 2 992 107 107 PRO HG3 H 1.860 0.010 2 993 107 107 PRO CA C 64.289 0.100 1 994 107 107 PRO CB C 32.136 0.100 1 995 107 107 PRO CG C 27.796 0.100 1 996 108 108 ALA H H 8.022 0.010 1 997 108 108 ALA HA H 3.987 0.010 1 998 108 108 ALA HB H 1.385 0.010 1 999 108 108 ALA CA C 54.916 0.100 1 1000 108 108 ALA CB C 17.966 0.100 1 1001 108 108 ALA N N 121.011 0.050 1 1002 109 109 ASP H H 7.569 0.010 1 1003 109 109 ASP HA H 4.313 0.010 1 1004 109 109 ASP HB2 H 2.967 0.010 2 1005 109 109 ASP HB3 H 2.742 0.010 2 1006 109 109 ASP CA C 57.111 0.100 1 1007 109 109 ASP CB C 40.425 0.100 1 1008 109 109 ASP N N 121.236 0.050 1 1009 110 110 ALA H H 6.835 0.010 1 1010 110 110 ALA HA H 1.709 0.010 1 1011 110 110 ALA HB H 0.737 0.010 1 1012 110 110 ALA CA C 53.906 0.100 1 1013 110 110 ALA CB C 20.412 0.100 1 1014 110 110 ALA N N 122.207 0.050 1 1015 111 111 ARG H H 7.698 0.010 1 1016 111 111 ARG HA H 4.215 0.010 1 1017 111 111 ARG HB2 H 1.876 0.010 2 1018 111 111 ARG HB3 H 1.770 0.010 2 1019 111 111 ARG HG2 H 1.540 0.010 1 1020 111 111 ARG HG3 H 1.540 0.010 1 1021 111 111 ARG HD2 H 3.259 0.010 2 1022 111 111 ARG HD3 H 3.120 0.010 2 1023 111 111 ARG CA C 59.221 0.100 1 1024 111 111 ARG CB C 30.694 0.100 1 1025 111 111 ARG CG C 27.832 0.100 1 1026 111 111 ARG CD C 43.699 0.100 1 1027 111 111 ARG N N 116.159 0.050 1 1028 112 112 ALA H H 7.788 0.010 1 1029 112 112 ALA HA H 3.972 0.010 1 1030 112 112 ALA HB H 1.456 0.010 1 1031 112 112 ALA CA C 54.746 0.100 1 1032 112 112 ALA CB C 17.687 0.100 1 1033 112 112 ALA N N 121.812 0.050 1 1034 113 113 PHE H H 8.367 0.010 1 1035 113 113 PHE HA H 3.818 0.010 1 1036 113 113 PHE HB2 H 3.018 0.010 2 1037 113 113 PHE HB3 H 2.848 0.010 2 1038 113 113 PHE HD1 H 7.381 0.010 1 1039 113 113 PHE HD2 H 7.381 0.010 1 1040 113 113 PHE HE1 H 6.762 0.010 1 1041 113 113 PHE HE2 H 6.762 0.010 1 1042 113 113 PHE HZ H 6.620 0.010 1 1043 113 113 PHE CA C 63.168 0.100 1 1044 113 113 PHE CB C 40.707 0.100 1 1045 113 113 PHE CZ C 128.572 0.100 1 1046 113 113 PHE N N 122.385 0.050 1 1047 114 114 ASP H H 8.185 0.010 1 1048 114 114 ASP HA H 3.706 0.010 1 1049 114 114 ASP HB2 H 2.885 0.010 1 1050 114 114 ASP HB3 H 2.885 0.010 1 1051 114 114 ASP CA C 56.787 0.100 1 1052 114 114 ASP CB C 42.541 0.100 1 1053 114 114 ASP N N 118.859 0.050 1 1054 115 115 ARG H H 7.924 0.010 1 1055 115 115 ARG HA H 3.642 0.010 1 1056 115 115 ARG HB2 H 1.715 0.010 1 1057 115 115 ARG HB3 H 1.715 0.010 1 1058 115 115 ARG HG2 H 1.432 0.010 1 1059 115 115 ARG HG3 H 1.432 0.010 1 1060 115 115 ARG HD2 H 3.075 0.010 1 1061 115 115 ARG HD3 H 3.075 0.010 1 1062 115 115 ARG CA C 59.576 0.100 1 1063 115 115 ARG CB C 29.832 0.100 1 1064 115 115 ARG CG C 27.769 0.100 1 1065 115 115 ARG CD C 43.309 0.100 1 1066 115 115 ARG N N 116.154 0.050 1 1067 116 116 GLY H H 7.836 0.010 1 1068 116 116 GLY HA2 H 3.617 0.010 2 1069 116 116 GLY HA3 H 3.095 0.010 2 1070 116 116 GLY CA C 46.701 0.100 1 1071 116 116 GLY N N 108.048 0.050 1 1072 117 117 VAL H H 7.941 0.010 1 1073 117 117 VAL HA H 2.857 0.010 1 1074 117 117 VAL HB H 1.498 0.010 1 1075 117 117 VAL HG1 H 0.252 0.010 1 1076 117 117 VAL HG2 H 0.252 0.010 1 1077 117 117 VAL CA C 67.242 0.100 1 1078 117 117 VAL CB C 31.061 0.100 1 1079 117 117 VAL CG1 C 24.164 0.100 2 1080 117 117 VAL CG2 C 21.524 0.100 2 1081 117 117 VAL N N 122.754 0.050 1 1082 118 118 ARG H H 7.923 0.010 1 1083 118 118 ARG HA H 3.541 0.010 1 1084 118 118 ARG HB2 H 1.634 0.010 1 1085 118 118 ARG HB3 H 1.634 0.010 1 1086 118 118 ARG HG2 H 1.392 0.010 1 1087 118 118 ARG HG3 H 1.392 0.010 1 1088 118 118 ARG HD2 H 2.999 0.010 1 1089 118 118 ARG HD3 H 2.999 0.010 1 1090 118 118 ARG CA C 59.434 0.100 1 1091 118 118 ARG CB C 29.568 0.100 1 1092 118 118 ARG CG C 27.684 0.100 1 1093 118 118 ARG CD C 43.066 0.100 1 1094 118 118 ARG N N 117.297 0.050 1 1095 119 119 LYS H H 7.714 0.010 1 1096 119 119 LYS HA H 3.762 0.010 1 1097 119 119 LYS HB2 H 1.744 0.010 2 1098 119 119 LYS HB3 H 1.613 0.010 2 1099 119 119 LYS HG2 H 1.222 0.010 2 1100 119 119 LYS HG3 H 1.174 0.010 2 1101 119 119 LYS HD2 H 1.591 0.010 2 1102 119 119 LYS HD3 H 1.443 0.010 2 1103 119 119 LYS CA C 58.419 0.100 1 1104 119 119 LYS CB C 31.703 0.100 1 1105 119 119 LYS CG C 24.417 0.100 1 1106 119 119 LYS CD C 28.744 0.100 1 1107 119 119 LYS CE C 45.456 0.100 1 1108 119 119 LYS N N 120.152 0.050 1 1109 120 120 ALA H H 7.331 0.010 1 1110 120 120 ALA HA H 2.532 0.010 1 1111 120 120 ALA HB H 0.656 0.010 1 1112 120 120 ALA CA C 53.976 0.100 1 1113 120 120 ALA CB C 18.672 0.100 1 1114 120 120 ALA N N 120.515 0.050 1 1115 121 121 ILE H H 7.763 0.010 1 1116 121 121 ILE HA H 3.144 0.010 1 1117 121 121 ILE HB H 1.623 0.010 1 1118 121 121 ILE HG12 H 0.735 0.010 1 1119 121 121 ILE HG13 H 0.735 0.010 1 1120 121 121 ILE CA C 65.749 0.100 1 1121 121 121 ILE CB C 38.591 0.100 1 1122 121 121 ILE CG1 C 29.826 0.100 1 1123 121 121 ILE CG2 C 17.557 0.100 1 1124 121 121 ILE N N 115.042 0.050 1 1125 122 122 GLU H H 7.845 0.010 1 1126 122 122 GLU HA H 3.827 0.010 1 1127 122 122 GLU HB2 H 2.329 0.010 2 1128 122 122 GLU HB3 H 2.199 0.010 2 1129 122 122 GLU HG2 H 1.999 0.010 1 1130 122 122 GLU HG3 H 1.999 0.010 1 1131 122 122 GLU CA C 58.963 0.100 1 1132 122 122 GLU CB C 29.515 0.100 1 1133 122 122 GLU CG C 36.419 0.100 1 1134 122 122 GLU N N 118.723 0.050 1 1135 123 123 ASP H H 7.942 0.010 1 1136 123 123 ASP HA H 4.525 0.010 1 1137 123 123 ASP HB2 H 2.764 0.010 2 1138 123 123 ASP HB3 H 2.565 0.010 2 1139 123 123 ASP CA C 55.118 0.100 1 1140 123 123 ASP CB C 41.090 0.100 1 1141 123 123 ASP N N 118.393 0.050 1 1142 124 124 LEU H H 7.493 0.010 1 1143 124 124 LEU HA H 4.329 0.010 1 1144 124 124 LEU HB2 H 1.912 0.010 2 1145 124 124 LEU HB3 H 1.579 0.010 2 1146 124 124 LEU HG H 0.921 0.010 1 1147 124 124 LEU HD1 H 0.921 0.010 1 1148 124 124 LEU HD2 H 0.921 0.010 1 1149 124 124 LEU CA C 55.896 0.100 1 1150 124 124 LEU CB C 42.951 0.100 1 1151 124 124 LEU CG C 25.874 0.100 1 1152 124 124 LEU N N 122.274 0.050 1 1153 125 125 ILE H H 8.309 0.010 1 1154 125 125 ILE HA H 4.193 0.010 1 1155 125 125 ILE HB H 1.879 0.010 1 1156 125 125 ILE HG12 H 1.540 0.010 1 1157 125 125 ILE HG13 H 1.540 0.010 1 1158 125 125 ILE HG2 H 1.200 0.010 1 1159 125 125 ILE HD1 H 0.897 0.010 1 1160 125 125 ILE CA C 61.305 0.100 1 1161 125 125 ILE CB C 38.986 0.100 1 1162 125 125 ILE CG1 C 27.599 0.100 1 1163 125 125 ILE CG2 C 17.755 0.100 1 1164 125 125 ILE CD1 C 13.002 0.100 1 1165 125 125 ILE N N 123.181 0.050 1 1166 126 126 GLU H H 7.931 0.010 1 1167 126 126 GLU HA H 4.121 0.010 1 1168 126 126 GLU HB2 H 2.151 0.010 2 1169 126 126 GLU HB3 H 1.878 0.010 2 1170 126 126 GLU CA C 57.992 0.100 1 1171 126 126 GLU CB C 31.637 0.100 1 1172 126 126 GLU N N 128.646 0.050 1 stop_ save_