data_18046 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sixth Gelsolin-like domain of villin ; _BMRB_accession_number 18046 _BMRB_flat_file_name bmr18046.str _Entry_type original _Submission_date 2011-11-07 _Accession_date 2011-11-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Sixth Gelsolin-like domain of villin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pfaff Danielle A. . 2 Brockerman Jacob . . 3 Fedechkin Stanislav . . 4 Burns Lucian . . 5 Zhang Fengli . . 6 McKnight 'C. James' . . 7 Smirnov Serge L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 547 "13C chemical shifts" 423 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-11-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15097 'Domain six is part of the larger D6-HP villin fragment' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Gelsolin-like activation of villin: calcium sensitivity of the long helix in domain 6.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24070253 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fedechkin Stanislav O. . 2 Brockerman Jacob . . 3 Pfaff Danielle A. . 4 Burns Lucian . . 5 Webb Terry . . 6 Nelson Alexander . . 7 Zhang Fengli . . 8 Sabantsev Anton V. . 9 Melnikov Alexey S. . 10 McKnight 'C. James' . . 11 Smirnov Serge L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 52 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7890 _Page_last 7900 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name D6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label D6 $D6 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_D6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common D6 _Molecular_mass 12427.814 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; PRLFECSNKTGRFLATEIVD FTQDDLDENDVYLLDTWDQI FFWIGKGANESEKEAAAETA QEYLRSHPGSRDLDTPIIVV KQGFEPPTFTGWFMAWDPLC WSDRKSY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PRO 2 2 ARG 3 3 LEU 4 4 PHE 5 5 GLU 6 6 CYS 7 7 SER 8 8 ASN 9 9 LYS 10 10 THR 11 11 GLY 12 12 ARG 13 13 PHE 14 14 LEU 15 15 ALA 16 16 THR 17 17 GLU 18 18 ILE 19 19 VAL 20 20 ASP 21 21 PHE 22 22 THR 23 23 GLN 24 24 ASP 25 25 ASP 26 26 LEU 27 27 ASP 28 28 GLU 29 29 ASN 30 30 ASP 31 31 VAL 32 32 TYR 33 33 LEU 34 34 LEU 35 35 ASP 36 36 THR 37 37 TRP 38 38 ASP 39 39 GLN 40 40 ILE 41 41 PHE 42 42 PHE 43 43 TRP 44 44 ILE 45 45 GLY 46 46 LYS 47 47 GLY 48 48 ALA 49 49 ASN 50 50 GLU 51 51 SER 52 52 GLU 53 53 LYS 54 54 GLU 55 55 ALA 56 56 ALA 57 57 ALA 58 58 GLU 59 59 THR 60 60 ALA 61 61 GLN 62 62 GLU 63 63 TYR 64 64 LEU 65 65 ARG 66 66 SER 67 67 HIS 68 68 PRO 69 69 GLY 70 70 SER 71 71 ARG 72 72 ASP 73 73 LEU 74 74 ASP 75 75 THR 76 76 PRO 77 77 ILE 78 78 ILE 79 79 VAL 80 80 VAL 81 81 LYS 82 82 GLN 83 83 GLY 84 84 PHE 85 85 GLU 86 86 PRO 87 87 PRO 88 88 THR 89 89 PHE 90 90 THR 91 91 GLY 92 92 TRP 93 93 PHE 94 94 MET 95 95 ALA 96 96 TRP 97 97 ASP 98 98 PRO 99 99 LEU 100 100 CYS 101 101 TRP 102 102 SER 103 103 ASP 104 104 ARG 105 105 LYS 106 106 SER 107 107 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-04-22 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 15097 D6-HP 100.00 208 100.00 100.00 3.61e-73 BMRB 19497 Villin_domain_6 100.00 107 100.00 100.00 8.01e-73 PDB 2LLF "Sixth Gelsolin-like Domain Of Villin In 5 Mm Cacl2" 99.07 107 100.00 100.00 7.93e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $D6 Chicken 9031 Eukaryota Metazoa Gallus gallus 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 $D6 'recombinant technology' . Escherichia coli BL21(DE3) pET31 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 H2O 50 M 'natural abundance' D2O 5 M [U-2H] DTT 10 mM [U-2H] 'sodium azide' 0.01 % 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' PIPES 20 mM [U-2H] $D6 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H2O 50 M 'natural abundance' D2O 5 M [U-2H] DTT 10 mM [U-2H] 'sodium azide' 0.01 % 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' PIPES 20 mM [U-2H] $D6 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 55 M [U-2H] DTT 10 mM [U-2H] 'sodium azide' 0.01 % 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' PIPES 20 mM [U-2H] $D6 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PREDITOR _Saveframe_category software _Name PREDITOR _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Berjanskii MV, Neal S, Wishart DS' 'Department of Computing Science, University of Alberta, Edmonton, AB, Canada' http://wishart.biology.ualberta.ca/shiftor/cgi-bin/preditor_current.py stop_ loop_ _Task 'dihedral prediction' 'geometry optimization' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 720 _Details 'NHMFL,Florida State University, Tallahassee, FL' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'Department of Chemistry, Western Washington University, Bellingham, WA' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_HN(CA)CO_14 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 273 . 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 TSP C 13 'methyl protons' ppm 0 na indirect . other . 0.251449530 TSP H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 TSP N 15 'methyl protons' ppm 0 na indirect . other . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' HN(CA)CO HNCO '2D 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name D6 _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 PRO HA H 4.640 0.01 1 2 1 1 PRO HB2 H 1.750 0.01 2 3 1 1 PRO HB3 H 1.750 0.01 2 4 1 1 PRO HD2 H 3.640 0.01 2 5 1 1 PRO HD3 H 3.370 0.01 2 6 1 1 PRO C C 171.725 0.1 1 7 1 1 PRO CA C 62.700 0.1 1 8 1 1 PRO CB C 33.720 0.1 1 9 1 1 PRO CG C 26.560 0.1 1 10 1 1 PRO CD C 49.330 0.1 1 11 2 2 ARG H H 8.108 0.01 1 12 2 2 ARG HA H 5.050 0.01 1 13 2 2 ARG HB2 H 1.780 0.01 2 14 2 2 ARG HB3 H 1.570 0.01 2 15 2 2 ARG HD2 H 3.200 0.01 2 16 2 2 ARG HD3 H 3.200 0.01 2 17 2 2 ARG C C 172.726 0.1 1 18 2 2 ARG CA C 55.200 0.1 1 19 2 2 ARG CB C 29.900 0.1 1 20 2 2 ARG CG C 26.649 0.1 1 21 2 2 ARG N N 117.203 0.1 1 22 3 3 LEU H H 8.542 0.01 1 23 3 3 LEU HA H 5.220 0.01 1 24 3 3 LEU HB2 H 1.540 0.01 2 25 3 3 LEU HB3 H -0.270 0.01 2 26 3 3 LEU HG H 1.350 0.01 1 27 3 3 LEU HD1 H 0.530 0.01 1 28 3 3 LEU HD2 H 0.730 0.01 1 29 3 3 LEU C C 174.166 0.1 1 30 3 3 LEU CA C 53.000 0.1 1 31 3 3 LEU CB C 45.400 0.1 1 32 3 3 LEU CG C 27.000 0.1 1 33 3 3 LEU CD1 C 25.800 0.1 1 34 3 3 LEU CD2 C 24.100 0.1 1 35 3 3 LEU N N 125.261 0.1 1 36 4 4 PHE H H 9.591 0.01 1 37 4 4 PHE HA H 5.100 0.01 1 38 4 4 PHE HB2 H 2.760 0.01 2 39 4 4 PHE HB3 H 2.490 0.01 2 40 4 4 PHE HD1 H 6.850 0.01 1 41 4 4 PHE HD2 H 6.850 0.01 1 42 4 4 PHE HE1 H 7.090 0.01 1 43 4 4 PHE HE2 H 7.090 0.01 1 44 4 4 PHE C C 174.820 0.1 1 45 4 4 PHE CA C 56.290 0.1 1 46 4 4 PHE CB C 41.350 0.1 1 47 4 4 PHE CD1 C 131.130 0.1 1 48 4 4 PHE CD2 C 131.130 0.1 1 49 4 4 PHE CE1 C 131.130 0.1 1 50 4 4 PHE CE2 C 131.130 0.1 1 51 4 4 PHE N N 123.490 0.1 1 52 5 5 GLU H H 9.484 0.01 1 53 5 5 GLU HA H 4.020 0.01 1 54 5 5 GLU HB2 H 2.340 0.01 2 55 5 5 GLU HB3 H 2.200 0.01 2 56 5 5 GLU HG2 H 1.710 0.01 2 57 5 5 GLU HG3 H 1.900 0.01 2 58 5 5 GLU C C 174.892 0.1 1 59 5 5 GLU CA C 56.100 0.1 1 60 5 5 GLU CB C 32.850 0.1 1 61 5 5 GLU CG C 37.100 0.1 1 62 5 5 GLU N N 125.718 0.1 1 63 6 6 CYS H H 8.937 0.01 1 64 6 6 CYS HA H 5.020 0.01 1 65 6 6 CYS HB2 H 3.020 0.01 2 66 6 6 CYS HB3 H 2.660 0.01 2 67 6 6 CYS C C 172.378 0.1 1 68 6 6 CYS CA C 58.000 0.1 1 69 6 6 CYS CB C 29.300 0.1 1 70 6 6 CYS N N 127.915 0.1 1 71 7 7 SER H H 7.873 0.01 1 72 7 7 SER HA H 5.420 0.01 1 73 7 7 SER HB2 H 3.420 0.01 2 74 7 7 SER HB3 H 3.420 0.01 2 75 7 7 SER C C 175.632 0.1 1 76 7 7 SER CA C 55.400 0.1 1 77 7 7 SER CB C 65.900 0.1 1 78 7 7 SER N N 113.574 0.1 1 79 8 8 ASN H H 10.299 0.01 1 80 8 8 ASN HA H 5.640 0.01 1 81 8 8 ASN HB2 H 2.580 0.01 2 82 8 8 ASN HB3 H 3.270 0.01 2 83 8 8 ASN HD21 H 8.040 0.01 2 84 8 8 ASN HD22 H 7.100 0.01 2 85 8 8 ASN C C 178.392 0.1 1 86 8 8 ASN CA C 51.500 0.1 1 87 8 8 ASN CB C 38.100 0.1 1 88 8 8 ASN N N 126.153 0.1 1 89 8 8 ASN ND2 N 111.260 0.1 1 90 9 9 LYS H H 9.064 0.01 1 91 9 9 LYS HA H 4.230 0.01 1 92 9 9 LYS HB2 H 2.040 0.01 2 93 9 9 LYS HB3 H 2.040 0.01 2 94 9 9 LYS HG2 H 2.350 0.01 2 95 9 9 LYS HG3 H 2.350 0.01 2 96 9 9 LYS C C 177.891 0.1 1 97 9 9 LYS CA C 59.800 0.1 1 98 9 9 LYS CB C 31.900 0.1 1 99 9 9 LYS CG C 23.690 0.1 1 100 9 9 LYS N N 123.420 0.1 1 101 10 10 THR H H 8.525 0.01 1 102 10 10 THR HA H 4.480 0.01 1 103 10 10 THR HB H 4.530 0.01 1 104 10 10 THR HG2 H 1.300 0.01 1 105 10 10 THR C C 175.392 0.1 1 106 10 10 THR CA C 63.100 0.1 1 107 10 10 THR CB C 70.100 0.1 1 108 10 10 THR CG2 C 21.700 0.1 1 109 10 10 THR N N 110.292 0.1 1 110 11 11 GLY H H 8.266 0.01 1 111 11 11 GLY HA2 H 4.640 0.01 2 112 11 11 GLY HA3 H 3.630 0.01 2 113 11 11 GLY C C 172.867 0.1 1 114 11 11 GLY CA C 44.700 0.1 1 115 11 11 GLY N N 110.668 0.1 1 116 12 12 ARG H H 7.538 0.01 1 117 12 12 ARG HA H 4.660 0.01 1 118 12 12 ARG HB2 H 1.770 0.01 2 119 12 12 ARG HB3 H 1.770 0.01 2 120 12 12 ARG HG2 H 1.590 0.01 2 121 12 12 ARG HG3 H 1.450 0.01 2 122 12 12 ARG HD2 H 3.190 0.01 2 123 12 12 ARG HD3 H 3.190 0.01 2 124 12 12 ARG C C 173.924 0.1 1 125 12 12 ARG CA C 53.900 0.1 1 126 12 12 ARG CB C 32.800 0.1 1 127 12 12 ARG CG C 26.100 0.1 1 128 12 12 ARG CD C 43.650 0.1 1 129 12 12 ARG N N 118.170 0.1 1 130 13 13 PHE H H 8.926 0.01 1 131 13 13 PHE HA H 4.534 0.01 1 132 13 13 PHE HB2 H 3.120 0.01 2 133 13 13 PHE HB3 H 2.910 0.01 2 134 13 13 PHE HD1 H 6.960 0.01 1 135 13 13 PHE HD2 H 6.960 0.01 1 136 13 13 PHE HE1 H 7.180 0.01 1 137 13 13 PHE HE2 H 7.180 0.01 1 138 13 13 PHE C C 174.005 0.1 1 139 13 13 PHE CA C 59.500 0.1 1 140 13 13 PHE CB C 39.000 0.1 1 141 13 13 PHE CD1 C 131.700 0.1 1 142 13 13 PHE CD2 C 131.700 0.1 1 143 13 13 PHE CE1 C 131.700 0.1 1 144 13 13 PHE CE2 C 131.700 0.1 1 145 13 13 PHE N N 121.956 0.1 1 146 14 14 LEU H H 8.114 0.01 1 147 14 14 LEU HA H 4.310 0.01 1 148 14 14 LEU HB2 H 1.270 0.01 2 149 14 14 LEU HB3 H 1.540 0.01 2 150 14 14 LEU HG H 1.430 0.01 1 151 14 14 LEU HD1 H 0.880 0.01 1 152 14 14 LEU C C 173.801 0.1 1 153 14 14 LEU CA C 54.200 0.1 1 154 14 14 LEU CB C 46.600 0.1 1 155 14 14 LEU CG C 26.400 0.1 1 156 14 14 LEU CD1 C 25.400 0.1 1 157 14 14 LEU CD2 C 23.800 0.1 1 158 14 14 LEU N N 129.824 0.1 1 159 15 15 ALA H H 8.234 0.01 1 160 15 15 ALA HA H 5.530 0.01 1 161 15 15 ALA HB H 1.240 0.01 1 162 15 15 ALA C C 177.178 0.1 1 163 15 15 ALA CA C 49.800 0.1 1 164 15 15 ALA CB C 20.800 0.1 1 165 15 15 ALA N N 125.201 0.1 1 166 16 16 THR H H 9.149 0.01 1 167 16 16 THR HA H 4.654 0.01 1 168 16 16 THR HB H 4.040 0.01 1 169 16 16 THR HG2 H 1.300 0.01 1 170 16 16 THR HG2 H 1.280 0.01 1 171 16 16 THR C C 173.434 0.1 1 172 16 16 THR CA C 61.261 0.1 1 173 16 16 THR CB C 71.500 0.1 1 174 16 16 THR CG2 C 21.200 0.1 1 175 16 16 THR N N 119.393 0.1 1 176 17 17 GLU H H 9.269 0.01 1 177 17 17 GLU HA H 4.390 0.01 1 178 17 17 GLU HB2 H 1.840 0.01 2 179 17 17 GLU HB3 H 1.840 0.01 2 180 17 17 GLU HG2 H 1.720 0.01 2 181 17 17 GLU HG3 H 1.720 0.01 2 182 17 17 GLU C C 175.799 0.1 1 183 17 17 GLU CA C 56.800 0.1 1 184 17 17 GLU CB C 29.400 0.1 1 185 17 17 GLU CG C 36.100 0.1 1 186 17 17 GLU N N 128.928 0.1 1 187 18 18 ILE H H 8.814 0.01 1 188 18 18 ILE HA H 4.390 0.01 1 189 18 18 ILE HB H 1.890 0.01 1 190 18 18 ILE HG12 H 1.430 0.01 2 191 18 18 ILE HG13 H 1.430 0.01 2 192 18 18 ILE HG2 H 0.960 0.01 1 193 18 18 ILE HD1 H 0.960 0.01 1 194 18 18 ILE C C 176.202 0.1 1 195 18 18 ILE CA C 59.700 0.1 1 196 18 18 ILE CB C 38.100 0.1 1 197 18 18 ILE CG1 C 26.700 0.1 1 198 18 18 ILE CG2 C 17.700 0.1 1 199 18 18 ILE CD1 C 17.700 0.1 1 200 18 18 ILE N N 129.185 0.1 1 201 19 19 VAL H H 8.600 0.01 1 202 19 19 VAL HA H 4.280 0.01 1 203 19 19 VAL HB H 2.090 0.01 1 204 19 19 VAL HG1 H 0.970 0.01 1 205 19 19 VAL HG2 H 1.000 0.01 1 206 19 19 VAL C C 175.632 0.1 1 207 19 19 VAL CA C 62.600 0.1 1 208 19 19 VAL CB C 32.500 0.1 1 209 19 19 VAL CG1 C 21.000 0.1 1 210 19 19 VAL CG2 C 21.000 0.1 1 211 19 19 VAL N N 127.068 0.1 1 212 20 20 ASP H H 9.037 0.01 1 213 20 20 ASP HA H 4.290 0.01 1 214 20 20 ASP HB2 H 2.770 0.01 2 215 20 20 ASP HB3 H 2.700 0.01 2 216 20 20 ASP C C 175.742 0.1 1 217 20 20 ASP CA C 55.100 0.1 1 218 20 20 ASP CB C 39.000 0.1 1 219 20 20 ASP N N 122.793 0.1 1 220 21 21 PHE H H 6.542 0.01 1 221 21 21 PHE HA H 4.810 0.01 1 222 21 21 PHE HB2 H 2.810 0.01 2 223 21 21 PHE HB3 H 3.070 0.01 2 224 21 21 PHE HD1 H 6.940 0.01 1 225 21 21 PHE HD2 H 6.940 0.01 1 226 21 21 PHE HE1 H 6.500 0.01 1 227 21 21 PHE HE2 H 6.500 0.01 1 228 21 21 PHE C C 175.062 0.1 1 229 21 21 PHE CA C 56.200 0.1 1 230 21 21 PHE CB C 41.900 0.1 1 231 21 21 PHE CD1 C 133.300 0.1 1 232 21 21 PHE CD2 C 133.300 0.1 1 233 21 21 PHE CE1 C 130.800 0.1 1 234 21 21 PHE CE2 C 130.800 0.1 1 235 21 21 PHE N N 113.443 0.1 1 236 22 22 THR H H 9.640 0.01 1 237 22 22 THR HA H 4.900 0.01 1 238 22 22 THR HB H 4.680 0.01 1 239 22 22 THR HG2 H 1.310 0.01 1 240 22 22 THR C C 175.307 0.1 1 241 22 22 THR CA C 60.400 0.1 1 242 22 22 THR CB C 73.300 0.1 1 243 22 22 THR CG2 C 22.100 0.1 1 244 22 22 THR N N 112.200 0.1 1 245 23 23 GLN H H 9.766 0.01 1 246 23 23 GLN HA H 3.680 0.01 1 247 23 23 GLN HB2 H 1.690 0.01 2 248 23 23 GLN HB3 H 1.690 0.01 2 249 23 23 GLN HG2 H 1.900 0.01 2 250 23 23 GLN HG3 H 1.240 0.01 2 251 23 23 GLN C C 176.527 0.1 1 252 23 23 GLN CA C 59.000 0.1 1 253 23 23 GLN CB C 27.600 0.1 1 254 23 23 GLN CG C 32.400 0.1 1 255 23 23 GLN N N 122.406 0.1 1 256 24 24 ASP H H 7.760 0.01 1 257 24 24 ASP HA H 4.100 0.01 1 258 24 24 ASP HB2 H 2.370 0.01 2 259 24 24 ASP HB3 H 2.560 0.01 2 260 24 24 ASP C C 176.528 0.1 1 261 24 24 ASP CA C 55.900 0.1 1 262 24 24 ASP CB C 40.760 0.1 1 263 24 24 ASP N N 114.153 0.1 1 264 25 25 ASP H H 7.655 0.01 1 265 25 25 ASP HA H 4.540 0.01 1 266 25 25 ASP HB2 H 2.850 0.01 2 267 25 25 ASP HB3 H 2.850 0.01 2 268 25 25 ASP C C 175.059 0.1 1 269 25 25 ASP CA C 56.200 0.1 1 270 25 25 ASP CB C 42.500 0.1 1 271 25 25 ASP N N 116.379 0.1 1 272 26 26 LEU H H 7.309 0.01 1 273 26 26 LEU HA H 3.280 0.01 1 274 26 26 LEU HB2 H 1.830 0.01 2 275 26 26 LEU HB3 H 0.114 0.01 2 276 26 26 LEU HD2 H -0.384 0.01 1 277 26 26 LEU C C 174.177 0.1 1 278 26 26 LEU CA C 53.900 0.1 1 279 26 26 LEU CB C 39.300 0.1 1 280 26 26 LEU CG C 25.900 0.1 1 281 26 26 LEU CD1 C 25.900 0.1 1 282 26 26 LEU CD2 C 25.900 0.1 1 283 26 26 LEU N N 118.095 0.1 1 284 27 27 ASP H H 8.612 0.01 1 285 27 27 ASP HA H 4.800 0.01 1 286 27 27 ASP HB2 H 3.550 0.01 2 287 27 27 ASP HB3 H 2.730 0.01 2 288 27 27 ASP C C 177.178 0.1 1 289 27 27 ASP CA C 54.500 0.1 1 290 27 27 ASP CB C 43.500 0.1 1 291 27 27 ASP N N 127.757 0.1 1 292 28 28 GLU H H 8.632 0.01 1 293 28 28 GLU HA H 4.390 0.01 1 294 28 28 GLU HB2 H 1.810 0.01 2 295 28 28 GLU HB3 H 2.730 0.01 2 296 28 28 GLU HG2 H 2.170 0.01 2 297 28 28 GLU HG3 H 2.350 0.01 2 298 28 28 GLU C C 175.019 0.1 1 299 28 28 GLU CA C 57.700 0.1 1 300 28 28 GLU CB C 29.600 0.1 1 301 28 28 GLU CG C 34.600 0.1 1 302 28 28 GLU N N 124.674 0.1 1 303 29 29 ASN H H 9.360 0.01 1 304 29 29 ASN HA H 4.630 0.01 1 305 29 29 ASN HB2 H 3.070 0.01 2 306 29 29 ASN HB3 H 2.790 0.01 2 307 29 29 ASN HD21 H 7.950 0.01 2 308 29 29 ASN HD22 H 7.190 0.01 2 309 29 29 ASN C C 175.382 0.1 1 310 29 29 ASN CA C 52.800 0.1 1 311 29 29 ASN CB C 40.000 0.1 1 312 29 29 ASN N N 115.882 0.1 1 313 29 29 ASN ND2 N 116.310 0.1 1 314 30 30 ASP H H 8.710 0.01 1 315 30 30 ASP HA H 5.550 0.01 1 316 30 30 ASP HB2 H 2.930 0.01 2 317 30 30 ASP HB3 H 2.930 0.01 2 318 30 30 ASP C C 172.009 0.1 1 319 30 30 ASP CA C 54.200 0.1 1 320 30 30 ASP CB C 44.800 0.1 1 321 30 30 ASP N N 127.013 0.1 1 322 31 31 VAL H H 7.364 0.01 1 323 31 31 VAL HA H 5.400 0.01 1 324 31 31 VAL HB H 2.137 0.01 1 325 31 31 VAL HG1 H 0.780 0.01 1 326 31 31 VAL HG2 H 0.980 0.01 1 327 31 31 VAL C C 173.273 0.1 1 328 31 31 VAL CA C 60.000 0.1 1 329 31 31 VAL CB C 34.800 0.1 1 330 31 31 VAL CG1 C 23.000 0.1 1 331 31 31 VAL CG2 C 23.000 0.1 1 332 31 31 VAL N N 112.784 0.1 1 333 32 32 TYR H H 9.698 0.01 1 334 32 32 TYR HA H 5.670 0.01 1 335 32 32 TYR HB2 H 2.920 0.01 2 336 32 32 TYR HB3 H 2.920 0.01 2 337 32 32 TYR C C 174.735 0.1 1 338 32 32 TYR CA C 56.800 0.1 1 339 32 32 TYR CB C 43.100 0.1 1 340 32 32 TYR N N 120.917 0.1 1 341 33 33 LEU H H 9.111 0.01 1 342 33 33 LEU HA H 5.710 0.01 1 343 33 33 LEU HB2 H 1.900 0.01 2 344 33 33 LEU HB3 H 1.190 0.01 2 345 33 33 LEU C C 175.551 0.1 1 346 33 33 LEU CA C 52.480 0.1 1 347 33 33 LEU CB C 44.285 0.1 1 348 33 33 LEU N N 119.790 0.1 1 349 34 34 LEU H H 9.847 0.01 1 350 34 34 LEU HA H 5.410 0.01 1 351 34 34 LEU HB2 H 1.170 0.01 2 352 34 34 LEU HB3 H 2.410 0.01 2 353 34 34 LEU HD1 H 0.440 0.01 1 354 34 34 LEU HD2 H 0.440 0.01 1 355 34 34 LEU C C 174.819 0.1 1 356 34 34 LEU CA C 53.320 0.1 1 357 34 34 LEU CB C 44.580 0.1 1 358 34 34 LEU CG C 27.000 0.1 1 359 34 34 LEU CD1 C 27.000 0.1 1 360 34 34 LEU CD2 C 27.000 0.1 1 361 34 34 LEU N N 125.829 0.1 1 362 35 35 ASP H H 9.740 0.01 1 363 35 35 ASP HA H 5.140 0.01 1 364 35 35 ASP HB2 H 2.560 0.01 2 365 35 35 ASP HB3 H 3.190 0.01 2 366 35 35 ASP C C 176.690 0.1 1 367 35 35 ASP CA C 53.600 0.1 1 368 35 35 ASP CB C 42.200 0.1 1 369 35 35 ASP N N 126.739 0.1 1 370 36 36 THR H H 8.596 0.01 1 371 36 36 THR HA H 4.290 0.01 1 372 36 36 THR HB H 4.170 0.01 1 373 36 36 THR HG2 H 0.480 0.01 1 374 36 36 THR C C 175.471 0.1 1 375 36 36 THR CA C 60.800 0.1 1 376 36 36 THR CB C 68.500 0.1 1 377 36 36 THR CG2 C 21.200 0.1 1 378 36 36 THR N N 118.603 0.1 1 379 37 37 TRP H H 9.090 0.01 1 380 37 37 TRP HA H 4.050 0.01 1 381 37 37 TRP HB2 H 3.380 0.01 2 382 37 37 TRP HB3 H 3.380 0.01 2 383 37 37 TRP HD1 H 7.290 0.01 1 384 37 37 TRP HE1 H 10.101 0.01 1 385 37 37 TRP HZ2 H 7.510 0.01 1 386 37 37 TRP HH2 H 7.125 0.01 1 387 37 37 TRP C C 177.341 0.1 1 388 37 37 TRP CA C 61.800 0.1 1 389 37 37 TRP CB C 29.000 0.1 1 390 37 37 TRP CD1 C 127.400 0.1 1 391 37 37 TRP CZ2 C 114.660 0.1 1 392 37 37 TRP CH2 C 124.600 0.1 1 393 37 37 TRP N N 122.021 0.1 1 394 37 37 TRP NE1 N 128.820 0.1 1 395 38 38 ASP H H 8.676 0.01 1 396 38 38 ASP HA H 4.390 0.01 1 397 38 38 ASP HB2 H 2.850 0.01 2 398 38 38 ASP HB3 H 2.660 0.01 2 399 38 38 ASP CA C 56.000 0.1 1 400 38 38 ASP CB C 41.300 0.1 1 401 38 38 ASP N N 117.786 0.1 1 402 39 39 GLN H H 7.325 0.01 1 403 39 39 GLN HA H 4.490 0.01 1 404 39 39 GLN HB2 H 1.700 0.01 2 405 39 39 GLN HB3 H 1.700 0.01 2 406 39 39 GLN HG2 H 1.900 0.01 2 407 39 39 GLN HG3 H 1.900 0.01 2 408 39 39 GLN C C 173.398 0.1 1 409 39 39 GLN CA C 54.800 0.1 1 410 39 39 GLN CB C 32.200 0.1 1 411 39 39 GLN CG C 32.900 0.1 1 412 39 39 GLN N N 110.693 0.1 1 413 40 40 ILE H H 8.663 0.01 1 414 40 40 ILE HA H 4.980 0.01 1 415 40 40 ILE HB H 1.870 0.01 1 416 40 40 ILE HG12 H 1.080 0.01 2 417 40 40 ILE HG13 H 1.440 0.01 2 418 40 40 ILE HG2 H 0.810 0.01 1 419 40 40 ILE C C 175.143 0.1 1 420 40 40 ILE CA C 60.100 0.1 1 421 40 40 ILE CB C 39.700 0.1 1 422 40 40 ILE CG1 C 28.000 0.1 1 423 40 40 ILE CG2 C 17.430 0.1 1 424 40 40 ILE N N 120.287 0.1 1 425 41 41 PHE H H 9.555 0.01 1 426 41 41 PHE HA H 5.490 0.01 1 427 41 41 PHE HB2 H 3.540 0.01 2 428 41 41 PHE HB3 H 3.290 0.01 2 429 41 41 PHE C C 174.167 0.1 1 430 41 41 PHE CA C 57.400 0.1 1 431 41 41 PHE CB C 42.200 0.1 1 432 41 41 PHE N N 124.653 0.1 1 433 42 42 PHE H H 9.647 0.01 1 434 42 42 PHE HA H 5.580 0.01 1 435 42 42 PHE HB2 H 3.380 0.01 2 436 42 42 PHE HB3 H 2.560 0.01 2 437 42 42 PHE C C 172.940 0.1 1 438 42 42 PHE CA C 54.700 0.1 1 439 42 42 PHE CB C 41.000 0.1 1 440 42 42 PHE N N 128.681 0.1 1 441 43 43 TRP H H 9.997 0.01 1 442 43 43 TRP HA H 5.280 0.01 1 443 43 43 TRP HB2 H 3.680 0.01 2 444 43 43 TRP HB3 H 2.770 0.01 2 445 43 43 TRP HD1 H 6.100 0.01 1 446 43 43 TRP HE1 H 12.166 0.01 1 447 43 43 TRP HZ2 H 6.860 0.01 1 448 43 43 TRP HH2 H 6.310 0.01 1 449 43 43 TRP C C 175.877 0.1 1 450 43 43 TRP CA C 58.000 0.1 1 451 43 43 TRP CB C 32.200 0.1 1 452 43 43 TRP CD1 C 127.640 0.1 1 453 43 43 TRP CZ2 C 113.700 0.1 1 454 43 43 TRP CH2 C 123.100 0.1 1 455 43 43 TRP N N 128.634 0.1 1 456 43 43 TRP NE1 N 130.930 0.1 1 457 44 44 ILE H H 8.359 0.01 1 458 44 44 ILE HA H 4.150 0.01 1 459 44 44 ILE HB H 1.610 0.01 1 460 44 44 ILE HG13 H 2.920 0.01 2 461 44 44 ILE HG2 H 0.780 0.01 1 462 44 44 ILE C C 175.190 0.1 1 463 44 44 ILE CA C 60.500 0.1 1 464 44 44 ILE CB C 39.300 0.1 1 465 44 44 ILE CG1 C 27.400 0.1 1 466 44 44 ILE CG2 C 18.200 0.1 1 467 44 44 ILE N N 126.166 0.1 1 468 45 45 GLY H H 7.603 0.01 1 469 45 45 GLY HA2 H 3.960 0.01 2 470 45 45 GLY HA3 H 3.520 0.01 2 471 45 45 GLY C C 176.163 0.1 1 472 45 45 GLY CA C 46.600 0.1 1 473 45 45 GLY N N 119.260 0.1 1 474 46 46 LYS H H 9.104 0.01 1 475 46 46 LYS HA H 4.070 0.01 1 476 46 46 LYS HB2 H 1.710 0.01 2 477 46 46 LYS HB3 H 1.710 0.01 2 478 46 46 LYS HG2 H 1.530 0.01 2 479 46 46 LYS HG3 H 1.530 0.01 2 480 46 46 LYS HD2 H 1.530 0.01 2 481 46 46 LYS HD3 H 1.530 0.01 2 482 46 46 LYS C C 177.700 0.1 1 483 46 46 LYS CA C 59.200 0.1 1 484 46 46 LYS CB C 32.400 0.1 1 485 46 46 LYS CG C 24.800 0.1 1 486 46 46 LYS N N 124.868 0.1 1 487 47 47 GLY H H 8.954 0.01 1 488 47 47 GLY HA2 H 4.490 0.01 2 489 47 47 GLY HA3 H 4.230 0.01 2 490 47 47 GLY C C 175.326 0.1 1 491 47 47 GLY CA C 44.200 0.1 1 492 47 47 GLY N N 106.230 0.1 1 493 48 48 ALA H H 7.484 0.01 1 494 48 48 ALA HA H 4.620 0.01 1 495 48 48 ALA HB H 1.330 0.01 1 496 48 48 ALA C C 177.829 0.1 1 497 48 48 ALA CA C 52.700 0.1 1 498 48 48 ALA CB C 19.900 0.1 1 499 48 48 ALA N N 125.925 0.1 1 500 49 49 ASN H H 8.921 0.01 1 501 49 49 ASN HA H 5.100 0.01 1 502 49 49 ASN HB2 H 3.300 0.01 2 503 49 49 ASN HB3 H 2.810 0.01 2 504 49 49 ASN C C 175.874 0.1 1 505 49 49 ASN CA C 51.600 0.1 1 506 49 49 ASN CB C 41.000 0.1 1 507 49 49 ASN N N 119.683 0.1 1 508 50 50 GLU H H 8.828 0.01 1 509 50 50 GLU HA H 4.000 0.01 1 510 50 50 GLU HB2 H 2.090 0.01 2 511 50 50 GLU HB3 H 2.150 0.01 2 512 50 50 GLU HG2 H 2.460 0.01 2 513 50 50 GLU HG3 H 2.460 0.01 2 514 50 50 GLU C C 178.722 0.1 1 515 50 50 GLU CA C 59.600 0.1 1 516 50 50 GLU CB C 29.600 0.1 1 517 50 50 GLU CG C 36.200 0.1 1 518 50 50 GLU N N 118.057 0.1 1 519 51 51 SER H H 8.401 0.01 1 520 51 51 SER HA H 4.350 0.01 1 521 51 51 SER HB2 H 3.930 0.01 2 522 51 51 SER HB3 H 3.930 0.01 2 523 51 51 SER C C 177.932 0.1 1 524 51 51 SER CA C 61.800 0.1 1 525 51 51 SER CB C 62.700 0.1 1 526 51 51 SER N N 115.397 0.1 1 527 52 52 GLU H H 8.566 0.01 1 528 52 52 GLU HA H 4.100 0.01 1 529 52 52 GLU HB2 H 2.000 0.01 2 530 52 52 GLU HB3 H 2.460 0.01 2 531 52 52 GLU HG2 H 2.710 0.01 2 532 52 52 GLU HG3 H 2.710 0.01 2 533 52 52 GLU C C 177.665 0.1 1 534 52 52 GLU CA C 59.200 0.1 1 535 52 52 GLU CB C 28.400 0.1 1 536 52 52 GLU CG C 36.400 0.1 1 537 52 52 GLU N N 122.271 0.1 1 538 53 53 LYS H H 7.704 0.01 1 539 53 53 LYS HA H 4.040 0.01 1 540 53 53 LYS HB2 H 2.060 0.01 2 541 53 53 LYS HB3 H 2.060 0.01 2 542 53 53 LYS HG2 H 1.690 0.01 2 543 53 53 LYS HG3 H 1.690 0.01 2 544 53 53 LYS HD2 H 1.690 0.01 2 545 53 53 LYS HD3 H 1.690 0.01 2 546 53 53 LYS C C 178.727 0.1 1 547 53 53 LYS CA C 60.900 0.1 1 548 53 53 LYS CB C 32.600 0.1 1 549 53 53 LYS CG C 26.100 0.1 1 550 53 53 LYS CD C 26.100 0.1 1 551 53 53 LYS N N 119.319 0.1 1 552 54 54 GLU H H 8.173 0.01 1 553 54 54 GLU HA H 4.060 0.01 1 554 54 54 GLU HB2 H 2.090 0.01 2 555 54 54 GLU HB3 H 2.090 0.01 2 556 54 54 GLU HG2 H 2.260 0.01 2 557 54 54 GLU HG3 H 2.460 0.01 2 558 54 54 GLU C C 179.211 0.1 1 559 54 54 GLU CA C 59.500 0.1 1 560 54 54 GLU CB C 29.900 0.1 1 561 54 54 GLU CG C 36.300 0.1 1 562 54 54 GLU N N 119.268 0.1 1 563 55 55 ALA H H 7.954 0.01 1 564 55 55 ALA HA H 3.950 0.01 1 565 55 55 ALA HB H 0.300 0.01 1 566 55 55 ALA C C 180.920 0.1 1 567 55 55 ALA CA C 54.500 0.1 1 568 55 55 ALA CB C 15.800 0.1 1 569 55 55 ALA N N 121.311 0.1 1 570 56 56 ALA H H 8.393 0.01 1 571 56 56 ALA HA H 4.020 0.01 1 572 56 56 ALA HB H 1.490 0.01 1 573 56 56 ALA C C 178.383 0.1 1 574 56 56 ALA CA C 55.400 0.1 1 575 56 56 ALA CB C 19.600 0.1 1 576 56 56 ALA N N 123.395 0.1 1 577 57 57 ALA H H 7.690 0.01 1 578 57 57 ALA HA H 3.920 0.01 1 579 57 57 ALA HB H 1.550 0.01 1 580 57 57 ALA C C 180.433 0.1 1 581 57 57 ALA CA C 55.700 0.1 1 582 57 57 ALA CB C 17.700 0.1 1 583 57 57 ALA N N 120.754 0.1 1 584 58 58 GLU H H 7.423 0.01 1 585 58 58 GLU HA H 4.100 0.01 1 586 58 58 GLU HB2 H 2.080 0.01 2 587 58 58 GLU HB3 H 2.080 0.01 2 588 58 58 GLU HG2 H 2.410 0.01 2 589 58 58 GLU HG3 H 2.260 0.01 2 590 58 58 GLU C C 179.210 0.1 1 591 58 58 GLU CA C 59.200 0.1 1 592 58 58 GLU CB C 29.300 0.1 1 593 58 58 GLU CG C 36.000 0.1 1 594 58 58 GLU N N 118.337 0.1 1 595 59 59 THR H H 8.354 0.01 1 596 59 59 THR HA H 3.860 0.01 1 597 59 59 THR HB H 4.360 0.01 1 598 59 59 THR HG2 H 0.960 0.01 1 599 59 59 THR C C 175.722 0.1 1 600 59 59 THR CA C 67.420 0.1 1 601 59 59 THR CB C 68.590 0.1 1 602 59 59 THR CG2 C 20.600 0.1 1 603 59 59 THR N N 118.744 0.1 1 604 60 60 ALA H H 8.294 0.01 1 605 60 60 ALA HA H 3.730 0.01 1 606 60 60 ALA HB H 1.490 0.01 1 607 60 60 ALA C C 178.155 0.1 1 608 60 60 ALA CA C 55.700 0.1 1 609 60 60 ALA CB C 17.800 0.1 1 610 60 60 ALA N N 122.991 0.1 1 611 61 61 GLN H H 7.215 0.01 1 612 61 61 GLN HA H 3.990 0.01 1 613 61 61 GLN HB2 H 2.200 0.01 2 614 61 61 GLN HB3 H 2.200 0.01 2 615 61 61 GLN HG2 H 2.510 0.01 2 616 61 61 GLN HG3 H 2.510 0.01 2 617 61 61 GLN C C 178.640 0.1 1 618 61 61 GLN CA C 58.920 0.1 1 619 61 61 GLN CB C 28.460 0.1 1 620 61 61 GLN CG C 33.670 0.1 1 621 61 61 GLN N N 113.649 0.1 1 622 62 62 GLU H H 8.126 0.01 1 623 62 62 GLU HA H 4.040 0.01 1 624 62 62 GLU HB2 H 2.120 0.01 2 625 62 62 GLU HB3 H 2.120 0.01 2 626 62 62 GLU HG2 H 2.360 0.01 2 627 62 62 GLU HG3 H 2.360 0.01 2 628 62 62 GLU C C 179.047 0.1 1 629 62 62 GLU CA C 59.200 0.1 1 630 62 62 GLU CB C 29.300 0.1 1 631 62 62 GLU N N 120.684 0.1 1 632 63 63 TYR H H 8.796 0.01 1 633 63 63 TYR HA H 4.230 0.01 1 634 63 63 TYR HB2 H 3.000 0.01 2 635 63 63 TYR HB3 H 3.000 0.01 2 636 63 63 TYR HD1 H 6.760 0.01 1 637 63 63 TYR HD2 H 6.760 0.01 1 638 63 63 TYR HE1 H 6.540 0.01 1 639 63 63 TYR HE2 H 6.540 0.01 1 640 63 63 TYR C C 178.643 0.1 1 641 63 63 TYR CA C 60.100 0.1 1 642 63 63 TYR CB C 37.800 0.1 1 643 63 63 TYR CD1 C 131.960 0.1 1 644 63 63 TYR CD2 C 131.960 0.1 1 645 63 63 TYR CE1 C 117.720 0.1 1 646 63 63 TYR CE2 C 117.720 0.1 1 647 63 63 TYR N N 122.118 0.1 1 648 64 64 LEU H H 7.799 0.01 1 649 64 64 LEU HA H 3.680 0.01 1 650 64 64 LEU HB2 H 1.920 0.01 2 651 64 64 LEU HB3 H 1.290 0.01 2 652 64 64 LEU HG H 1.780 0.01 1 653 64 64 LEU HD1 H 0.850 0.01 1 654 64 64 LEU HD2 H 0.630 0.01 1 655 64 64 LEU C C 178.475 0.1 1 656 64 64 LEU CA C 58.000 0.1 1 657 64 64 LEU CB C 42.500 0.1 1 658 64 64 LEU CD1 C 25.700 0.1 1 659 64 64 LEU CD2 C 22.300 0.1 1 660 64 64 LEU N N 119.163 0.1 1 661 65 65 ARG H H 7.842 0.01 1 662 65 65 ARG HA H 4.070 0.01 1 663 65 65 ARG HB2 H 1.900 0.01 2 664 65 65 ARG HB3 H 1.900 0.01 2 665 65 65 ARG HG2 H 1.710 0.01 2 666 65 65 ARG HG3 H 1.710 0.01 2 667 65 65 ARG HD2 H 3.220 0.01 2 668 65 65 ARG HD3 H 3.220 0.01 2 669 65 65 ARG C C 177.464 0.1 1 670 65 65 ARG CA C 58.600 0.1 1 671 65 65 ARG CB C 30.800 0.1 1 672 65 65 ARG CG C 28.100 0.1 1 673 65 65 ARG CD C 43.680 0.1 1 674 65 65 ARG N N 116.868 0.1 1 675 66 66 SER H H 7.907 0.01 1 676 66 66 SER HA H 4.360 0.01 1 677 66 66 SER HB2 H 3.960 0.01 2 678 66 66 SER HB3 H 3.960 0.01 2 679 66 66 SER C C 174.087 0.1 1 680 66 66 SER CA C 59.440 0.1 1 681 66 66 SER CB C 64.120 0.1 1 682 66 66 SER N N 112.527 0.1 1 683 67 67 HIS H H 7.515 0.01 1 684 67 67 HIS HA H 4.660 0.01 1 685 67 67 HIS CA C 55.400 0.1 1 686 67 67 HIS CB C 29.600 0.1 1 687 67 67 HIS N N 123.090 0.1 1 688 68 68 PRO HB2 H 3.550 0.01 2 689 68 68 PRO HB3 H 2.540 0.01 2 690 68 68 PRO C C 176.365 0.1 1 691 68 68 PRO CB C 38.360 0.1 1 692 69 69 GLY H H 8.166 0.01 1 693 69 69 GLY HA2 H 4.130 0.01 2 694 69 69 GLY HA3 H 3.980 0.01 2 695 69 69 GLY C C 174.331 0.1 1 696 69 69 GLY CA C 45.700 0.1 1 697 69 69 GLY N N 124.202 0.1 1 698 70 70 SER H H 8.280 0.01 1 699 70 70 SER HA H 4.450 0.01 1 700 70 70 SER HB2 H 3.980 0.01 2 701 70 70 SER HB3 H 3.980 0.01 2 702 70 70 SER C C 174.329 0.1 1 703 70 70 SER CA C 58.640 0.1 1 704 70 70 SER CB C 63.040 0.1 1 705 70 70 SER N N 115.467 0.1 1 706 71 71 ARG H H 8.341 0.01 1 707 71 71 ARG HA H 4.230 0.01 1 708 71 71 ARG HB2 H 1.520 0.01 2 709 71 71 ARG HB3 H 1.520 0.01 2 710 71 71 ARG C C 175.793 0.1 1 711 71 71 ARG CA C 55.100 0.1 1 712 71 71 ARG CB C 31.400 0.1 1 713 71 71 ARG CG C 26.670 0.1 1 714 71 71 ARG N N 120.585 0.1 1 715 72 72 ASP H H 8.471 0.01 1 716 72 72 ASP HA H 4.440 0.01 1 717 72 72 ASP HB2 H 2.650 0.01 2 718 72 72 ASP HB3 H 2.650 0.01 2 719 72 72 ASP C C 178.038 0.1 1 720 72 72 ASP CA C 54.530 0.1 1 721 72 72 ASP CB C 40.770 0.1 1 722 72 72 ASP N N 120.258 0.1 1 723 73 73 LEU H H 8.826 0.01 1 724 73 73 LEU HA H 4.090 0.01 1 725 73 73 LEU HB2 H 1.610 0.01 2 726 73 73 LEU HB3 H 1.780 0.01 2 727 73 73 LEU HD1 H 0.990 0.01 1 728 73 73 LEU HD2 H 0.840 0.01 1 729 73 73 LEU C C 177.417 0.1 1 730 73 73 LEU CA C 57.000 0.1 1 731 73 73 LEU CB C 41.000 0.1 1 732 73 73 LEU CD1 C 25.200 0.1 1 733 73 73 LEU CD2 C 23.200 0.1 1 734 73 73 LEU N N 127.518 0.1 1 735 74 74 ASP H H 8.480 0.01 1 736 74 74 ASP HA H 4.740 0.01 1 737 74 74 ASP HB2 H 2.730 0.01 2 738 74 74 ASP HB3 H 2.730 0.01 2 739 74 74 ASP C C 175.765 0.1 1 740 74 74 ASP CA C 53.900 0.1 1 741 74 74 ASP CB C 40.470 0.1 1 742 74 74 ASP N N 117.787 0.1 1 743 75 75 THR H H 7.303 0.01 1 744 75 75 THR HA H 4.210 0.01 1 745 75 75 THR HB H 3.910 0.01 1 746 75 75 THR HG2 H 0.980 0.01 1 747 75 75 THR CA C 62.440 0.1 1 748 75 75 THR CB C 70.940 0.1 1 749 75 75 THR CG2 C 20.000 0.1 1 750 75 75 THR N N 119.682 0.1 1 751 76 76 PRO HA H 4.240 0.01 1 752 76 76 PRO HB2 H 1.750 0.01 2 753 76 76 PRO HB3 H 2.270 0.01 2 754 76 76 PRO HG2 H 2.050 0.01 2 755 76 76 PRO HG3 H 2.050 0.01 2 756 76 76 PRO HD2 H 3.960 0.01 2 757 76 76 PRO HD3 H 3.960 0.01 2 758 76 76 PRO C C 174.823 0.1 1 759 76 76 PRO CA C 63.600 0.1 1 760 76 76 PRO CB C 33.100 0.1 1 761 76 76 PRO CG C 27.600 0.1 1 762 77 77 ILE H H 8.052 0.01 1 763 77 77 ILE HA H 4.990 0.01 1 764 77 77 ILE HB H 1.780 0.01 1 765 77 77 ILE HG12 H 1.610 0.01 2 766 77 77 ILE HG13 H 1.010 0.01 2 767 77 77 ILE HG2 H 0.770 0.01 1 768 77 77 ILE C C 176.571 0.1 1 769 77 77 ILE CA C 59.500 0.1 1 770 77 77 ILE CB C 38.100 0.1 1 771 77 77 ILE CG1 C 27.400 0.1 1 772 77 77 ILE CG2 C 17.500 0.1 1 773 77 77 ILE N N 121.906 0.1 1 774 78 78 ILE H H 8.977 0.01 1 775 78 78 ILE HA H 4.300 0.01 1 776 78 78 ILE HB H 1.710 0.01 1 777 78 78 ILE HG12 H 1.200 0.01 2 778 78 78 ILE HG13 H 1.010 0.01 2 779 78 78 ILE HG2 H 1.010 0.01 1 780 78 78 ILE HD1 H 0.640 0.01 1 781 78 78 ILE C C 175.471 0.1 1 782 78 78 ILE CA C 59.800 0.1 1 783 78 78 ILE CB C 39.300 0.1 1 784 78 78 ILE CG1 C 26.900 0.1 1 785 78 78 ILE CG2 C 17.000 0.1 1 786 78 78 ILE CD1 C 12.500 0.1 1 787 78 78 ILE N N 130.054 0.1 1 788 79 79 VAL H H 8.872 0.01 1 789 79 79 VAL HA H 4.690 0.01 1 790 79 79 VAL HB H 2.000 0.01 1 791 79 79 VAL HG1 H 0.940 0.01 1 792 79 79 VAL HG2 H 0.840 0.01 1 793 79 79 VAL C C 176.024 0.1 1 794 79 79 VAL CA C 63.900 0.1 1 795 79 79 VAL CB C 31.700 0.1 1 796 79 79 VAL CG1 C 21.500 0.1 1 797 79 79 VAL CG2 C 22.000 0.1 1 798 79 79 VAL N N 130.072 0.1 1 799 80 80 VAL H H 9.608 0.01 1 800 80 80 VAL HA H 4.420 0.01 1 801 80 80 VAL HB H 1.830 0.01 1 802 80 80 VAL HG1 H 0.790 0.01 1 803 80 80 VAL HG2 H 0.970 0.01 1 804 80 80 VAL C C 173.028 0.1 1 805 80 80 VAL CA C 60.000 0.1 1 806 80 80 VAL CB C 35.400 0.1 1 807 80 80 VAL CG1 C 24.600 0.1 1 808 80 80 VAL CG2 C 21.500 0.1 1 809 80 80 VAL N N 129.055 0.1 1 810 81 81 LYS H H 8.441 0.01 1 811 81 81 LYS HA H 4.170 0.01 1 812 81 81 LYS HB2 H 1.560 0.01 2 813 81 81 LYS HB3 H 1.920 0.01 2 814 81 81 LYS HG2 H 1.220 0.01 2 815 81 81 LYS HG3 H 1.380 0.01 2 816 81 81 LYS HD2 H 1.500 0.01 2 817 81 81 LYS HD3 H 1.500 0.01 2 818 81 81 LYS C C 175.225 0.1 1 819 81 81 LYS CA C 55.100 0.1 1 820 81 81 LYS CB C 34.200 0.1 1 821 81 81 LYS CG C 25.400 0.1 1 822 81 81 LYS CD C 28.800 0.1 1 823 81 81 LYS N N 123.854 0.1 1 824 82 82 GLN H H 6.493 0.01 1 825 82 82 GLN HA H 3.960 0.01 1 826 82 82 GLN HB2 H 1.270 0.01 2 827 82 82 GLN HB3 H 1.270 0.01 2 828 82 82 GLN C C 177.016 0.1 1 829 82 82 GLN CA C 56.500 0.1 1 830 82 82 GLN CB C 28.100 0.1 1 831 82 82 GLN CG C 31.500 0.1 1 832 82 82 GLN N N 121.237 0.1 1 833 83 83 GLY H H 10.072 0.01 1 834 83 83 GLY HA2 H 4.000 0.01 2 835 83 83 GLY HA3 H 4.180 0.01 2 836 83 83 GLY C C 174.491 0.1 1 837 83 83 GLY CA C 45.400 0.1 1 838 83 83 GLY N N 118.629 0.1 1 839 84 84 PHE H H 8.431 0.01 1 840 84 84 PHE HA H 4.910 0.01 1 841 84 84 PHE HB2 H 2.680 0.01 2 842 84 84 PHE HB3 H 3.520 0.01 2 843 84 84 PHE HD1 H 7.201 0.01 1 844 84 84 PHE HD2 H 7.201 0.01 1 845 84 84 PHE HE1 H 7.365 0.01 1 846 84 84 PHE HE2 H 7.365 0.01 1 847 84 84 PHE C C 177.056 0.1 1 848 84 84 PHE CA C 56.500 0.1 1 849 84 84 PHE CB C 38.700 0.1 1 850 84 84 PHE CD1 C 132.600 0.1 1 851 84 84 PHE CD2 C 132.600 0.1 1 852 84 84 PHE CE1 C 131.130 0.1 1 853 84 84 PHE CE2 C 131.130 0.1 1 854 84 84 PHE N N 120.834 0.1 1 855 85 85 GLU H H 10.207 0.01 1 856 85 85 GLU HA H 4.110 0.01 1 857 85 85 GLU CA C 56.880 0.1 1 858 85 85 GLU CB C 28.170 0.1 1 859 85 85 GLU N N 125.174 0.1 1 860 87 87 PRO HA H 4.750 0.01 1 861 87 87 PRO HB2 H 2.010 0.01 2 862 87 87 PRO HB3 H 2.350 0.01 2 863 87 87 PRO HG2 H 2.180 0.01 2 864 87 87 PRO HG3 H 2.180 0.01 2 865 87 87 PRO C C 178.401 0.1 1 866 87 87 PRO CA C 64.500 0.1 1 867 87 87 PRO CB C 31.400 0.1 1 868 87 87 PRO CG C 27.700 0.1 1 869 88 88 THR H H 7.316 0.01 1 870 88 88 THR HA H 4.080 0.01 1 871 88 88 THR HB H 4.560 0.01 1 872 88 88 THR HG2 H 1.500 0.01 1 873 88 88 THR C C 174.325 0.1 1 874 88 88 THR CA C 63.200 0.1 1 875 88 88 THR CB C 68.300 0.1 1 876 88 88 THR CG2 C 24.000 0.1 1 877 88 88 THR N N 107.088 0.1 1 878 89 89 PHE H H 7.437 0.01 1 879 89 89 PHE HA H 3.920 0.01 1 880 89 89 PHE HB2 H 2.200 0.01 2 881 89 89 PHE HB3 H 3.000 0.01 2 882 89 89 PHE HD1 H 6.470 0.01 1 883 89 89 PHE HD2 H 6.470 0.01 1 884 89 89 PHE HE1 H 7.120 0.01 1 885 89 89 PHE HE2 H 7.120 0.01 1 886 89 89 PHE C C 175.661 0.1 1 887 89 89 PHE CA C 60.000 0.1 1 888 89 89 PHE CB C 41.060 0.1 1 889 89 89 PHE CD1 C 131.700 0.1 1 890 89 89 PHE CD2 C 131.700 0.1 1 891 89 89 PHE CE1 C 131.700 0.1 1 892 89 89 PHE CE2 C 131.700 0.1 1 893 89 89 PHE N N 119.031 0.1 1 894 90 90 THR H H 7.675 0.01 1 895 90 90 THR HA H 3.210 0.01 1 896 90 90 THR HB H 3.400 0.01 1 897 90 90 THR HG2 H -0.315 0.01 1 898 90 90 THR C C 177.340 0.1 1 899 90 90 THR CA C 65.000 0.1 1 900 90 90 THR CB C 68.200 0.1 1 901 90 90 THR CG2 C 20.300 0.1 1 902 90 90 THR N N 107.216 0.1 1 903 91 91 GLY H H 7.865 0.01 1 904 91 91 GLY HA2 H 3.920 0.01 2 905 91 91 GLY HA3 H 3.620 0.01 2 906 91 91 GLY C C 174.591 0.1 1 907 91 91 GLY CA C 46.300 0.1 1 908 91 91 GLY N N 106.674 0.1 1 909 92 92 TRP H H 7.018 0.01 1 910 92 92 TRP HA H 4.490 0.01 1 911 92 92 TRP HB2 H 3.280 0.01 2 912 92 92 TRP HB3 H 2.710 0.01 2 913 92 92 TRP HD1 H 7.480 0.01 1 914 92 92 TRP HE1 H 10.270 0.01 1 915 92 92 TRP HZ2 H 7.820 0.01 1 916 92 92 TRP HH2 H 7.450 0.01 1 917 92 92 TRP C C 174.042 0.1 1 918 92 92 TRP CA C 57.470 0.1 1 919 92 92 TRP CB C 29.630 0.1 1 920 92 92 TRP CD1 C 129.260 0.1 1 921 92 92 TRP CZ2 C 115.000 0.1 1 922 92 92 TRP CH2 C 122.120 0.1 1 923 92 92 TRP N N 117.951 0.1 1 924 92 92 TRP NE1 N 129.250 0.1 1 925 93 93 PHE H H 7.956 0.01 1 926 93 93 PHE HA H 4.610 0.01 1 927 93 93 PHE HB2 H 3.310 0.01 2 928 93 93 PHE HB3 H 3.480 0.01 2 929 93 93 PHE HD1 H 7.285 0.01 1 930 93 93 PHE HD2 H 7.285 0.01 1 931 93 93 PHE C C 175.872 0.1 1 932 93 93 PHE CA C 56.900 0.1 1 933 93 93 PHE CB C 40.800 0.1 1 934 93 93 PHE CD1 C 132.100 0.1 1 935 93 93 PHE CD2 C 132.100 0.1 1 936 93 93 PHE N N 118.863 0.1 1 937 94 94 MET H H 8.825 0.01 1 938 94 94 MET HA H 4.200 0.01 1 939 94 94 MET HB2 H 2.140 0.01 2 940 94 94 MET HB3 H 2.140 0.01 2 941 94 94 MET HG2 H 2.660 0.01 2 942 94 94 MET HG3 H 2.660 0.01 2 943 94 94 MET C C 175.794 0.1 1 944 94 94 MET CA C 57.900 0.1 1 945 94 94 MET CB C 32.300 0.1 1 946 94 94 MET CG C 31.600 0.1 1 947 94 94 MET N N 121.781 0.1 1 948 95 95 ALA H H 8.037 0.01 1 949 95 95 ALA HA H 4.440 0.01 1 950 95 95 ALA HB H 1.370 0.01 1 951 95 95 ALA C C 175.600 0.1 1 952 95 95 ALA CA C 51.800 0.1 1 953 95 95 ALA CB C 20.800 0.1 1 954 95 95 ALA N N 120.648 0.1 1 955 96 96 TRP H H 8.481 0.01 1 956 96 96 TRP HA H 4.210 0.01 1 957 96 96 TRP HB2 H 3.060 0.01 2 958 96 96 TRP HB3 H 3.060 0.01 2 959 96 96 TRP HD1 H 6.960 0.01 1 960 96 96 TRP HE1 H 10.510 0.01 1 961 96 96 TRP HE3 H 6.960 0.01 1 962 96 96 TRP HZ2 H 7.830 0.01 1 963 96 96 TRP HZ3 H 5.351 0.01 1 964 96 96 TRP HH2 H 6.995 0.01 1 965 96 96 TRP C C 174.409 0.1 1 966 96 96 TRP CA C 57.800 0.1 1 967 96 96 TRP CB C 30.500 0.1 1 968 96 96 TRP CD1 C 126.160 0.1 1 969 96 96 TRP CZ2 C 114.900 0.1 1 970 96 96 TRP CZ3 C 121.100 0.1 1 971 96 96 TRP CH2 C 123.700 0.1 1 972 96 96 TRP N N 121.009 0.1 1 973 96 96 TRP NE1 N 129.050 0.1 1 974 97 97 ASP H H 8.850 0.01 1 975 97 97 ASP HA H 5.090 0.01 1 976 97 97 ASP HB2 H 2.430 0.01 2 977 97 97 ASP HB3 H 2.430 0.01 2 978 97 97 ASP CA C 49.560 0.1 1 979 97 97 ASP CB C 42.530 0.1 1 980 97 97 ASP N N 128.963 0.1 1 981 98 98 PRO HA H 4.510 0.01 1 982 98 98 PRO HB2 H 2.680 0.01 2 983 98 98 PRO HB3 H 2.190 0.01 2 984 98 98 PRO C C 177.169 0.1 1 985 98 98 PRO CA C 64.200 0.1 1 986 98 98 PRO CB C 32.570 0.1 1 987 98 98 PRO CG C 27.400 0.1 1 988 98 98 PRO CD C 51.400 0.1 1 989 99 99 LEU H H 8.372 0.01 1 990 99 99 LEU HA H 4.530 0.01 1 991 99 99 LEU HB2 H 1.850 0.01 2 992 99 99 LEU HB3 H 1.670 0.01 2 993 99 99 LEU HD1 H 0.940 0.01 1 994 99 99 LEU HD2 H 0.940 0.01 1 995 99 99 LEU C C 177.338 0.1 1 996 99 99 LEU CA C 54.550 0.1 1 997 99 99 LEU CB C 40.750 0.1 1 998 99 99 LEU N N 118.381 0.1 1 999 100 100 CYS H H 7.052 0.01 1 1000 100 100 CYS HA H 3.610 0.01 1 1001 100 100 CYS HB2 H 2.260 0.01 2 1002 100 100 CYS HB3 H 1.200 0.01 2 1003 100 100 CYS C C 174.820 0.1 1 1004 100 100 CYS CA C 61.500 0.1 1 1005 100 100 CYS CB C 27.300 0.1 1 1006 100 100 CYS N N 119.396 0.1 1 1007 101 101 TRP H H 7.625 0.01 1 1008 101 101 TRP HA H 4.780 0.01 1 1009 101 101 TRP HB2 H 3.170 0.01 2 1010 101 101 TRP HB3 H 3.540 0.01 2 1011 101 101 TRP HD1 H 7.490 0.01 1 1012 101 101 TRP HE1 H 10.460 0.01 1 1013 101 101 TRP HZ2 H 7.500 0.01 1 1014 101 101 TRP C C 176.485 0.1 1 1015 101 101 TRP CA C 58.900 0.1 1 1016 101 101 TRP CB C 28.100 0.1 1 1017 101 101 TRP CD1 C 127.090 0.1 1 1018 101 101 TRP CZ2 C 115.420 0.1 1 1019 101 101 TRP N N 115.737 0.1 1 1020 101 101 TRP NE1 N 130.300 0.1 1 1021 102 102 SER H H 7.916 0.01 1 1022 102 102 SER HA H 4.520 0.01 1 1023 102 102 SER HB2 H 3.990 0.01 2 1024 102 102 SER HB3 H 3.990 0.01 2 1025 102 102 SER C C 174.333 0.1 1 1026 102 102 SER CA C 59.200 0.1 1 1027 102 102 SER CB C 64.100 0.1 1 1028 102 102 SER N N 115.896 0.1 1 1029 103 103 ASP H H 8.450 0.01 1 1030 103 103 ASP HA H 4.660 0.01 1 1031 103 103 ASP HB2 H 2.730 0.01 2 1032 103 103 ASP HB3 H 2.730 0.01 2 1033 103 103 ASP C C 176.129 0.1 1 1034 103 103 ASP CA C 54.700 0.1 1 1035 103 103 ASP CB C 41.000 0.1 1 1036 103 103 ASP N N 122.262 0.1 1 1037 104 104 ARG H H 8.117 0.01 1 1038 104 104 ARG HA H 4.330 0.01 1 1039 104 104 ARG HB2 H 1.910 0.01 2 1040 104 104 ARG HB3 H 1.810 0.01 2 1041 104 104 ARG HG2 H 1.660 0.01 2 1042 104 104 ARG HG3 H 1.650 0.01 2 1043 104 104 ARG HD2 H 3.220 0.01 2 1044 104 104 ARG HD3 H 3.220 0.01 2 1045 104 104 ARG C C 176.283 0.1 1 1046 104 104 ARG CA C 56.200 0.1 1 1047 104 104 ARG CB C 30.750 0.1 1 1048 104 104 ARG CG C 27.100 0.1 1 1049 104 104 ARG CD C 43.660 0.1 1 1050 104 104 ARG N N 120.795 0.1 1 1051 105 105 LYS H H 8.294 0.01 1 1052 105 105 LYS HA H 4.345 0.01 1 1053 105 105 LYS HB2 H 1.760 0.01 2 1054 105 105 LYS HB3 H 1.760 0.01 2 1055 105 105 LYS HG2 H 1.390 0.01 2 1056 105 105 LYS HG3 H 1.390 0.01 2 1057 105 105 LYS HD2 H 1.660 0.01 2 1058 105 105 LYS HD3 H 1.660 0.01 2 1059 105 105 LYS HE2 H 3.010 0.01 2 1060 105 105 LYS HE3 H 3.010 0.01 2 1061 105 105 LYS C C 176.284 0.1 1 1062 105 105 LYS CA C 56.300 0.1 1 1063 105 105 LYS CB C 33.100 0.1 1 1064 105 105 LYS CG C 24.800 0.1 1 1065 105 105 LYS CD C 29.050 0.1 1 1066 105 105 LYS CE C 42.400 0.1 1 1067 105 105 LYS N N 122.131 0.1 1 1068 106 106 SER H H 8.235 0.01 1 1069 106 106 SER HA H 4.470 0.01 1 1070 106 106 SER HB2 H 3.850 0.01 2 1071 106 106 SER HB3 H 3.840 0.01 2 1072 106 106 SER CA C 58.300 0.1 1 1073 106 106 SER CB C 64.200 0.1 1 1074 106 106 SER N N 116.993 0.1 1 1075 107 107 TYR H H 7.755 0.01 1 1076 107 107 TYR HA H 4.414 0.01 1 1077 107 107 TYR CA C 59.200 0.1 1 1078 107 107 TYR N N 126.603 0.1 1 stop_ save_