data_6240 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of At5g66040, a putative protein from Arabidopsis Thaliana ; _BMRB_accession_number 6240 _BMRB_flat_file_name bmr6240.str _Entry_type new _Submission_date 2004-06-15 _Accession_date 2004-06-17 _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 Cornilescu Claudia C. . 2 Cornilescu Gabriel . . 3 Singh Shanteri . . 4 Lee Min S. . 5 Tyler Ejan M. . 6 Shahan Mark N. . 7 Vinarov Dmitriy . . 8 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 "13C chemical shifts" 413 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-08 update BMRB 'added time domain data' 2004-07-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of At5g66040, a putative protein from Arabidopsis Thaliana' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu Claudia C. . 2 Cornilescu Gabriel . . 3 Singh Shanteri . . 4 Lee Min S. . 5 Tyler Ejan M. . 6 Shahan Mark N. . 7 Vinarov Dmitriy . . 8 Markley John L. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword At5g66040 'Center for Eukaryotic Structural Genomics' 'Arabidopsis Thaliana' stop_ save_ ################################## # Molecular system description # ################################## save_system_At5g66040 _Saveframe_category molecular_system _Mol_system_name At5g66040 _Abbreviation_common At5g66040 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label At5g66040 $At5g66040 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_At5g66040 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common At5g66040 _Abbreviation_common At5g66040 _Molecular_mass 13802.3 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; MGHHHHHHLEAEESRVPSSV SVTVAHDLLLAGHRYLDVRT PEEFSQGHACGAINVPYMNR GASGMSKNTDFLEQVSSHFG QSDNIIVGCQSGGRSIKATT DLLHAGFTGVKDIVGGYSAW AKNGLPTKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 LEU 10 GLU 11 ALA 12 GLU 13 GLU 14 SER 15 ARG 16 VAL 17 PRO 18 SER 19 SER 20 VAL 21 SER 22 VAL 23 THR 24 VAL 25 ALA 26 HIS 27 ASP 28 LEU 29 LEU 30 LEU 31 ALA 32 GLY 33 HIS 34 ARG 35 TYR 36 LEU 37 ASP 38 VAL 39 ARG 40 THR 41 PRO 42 GLU 43 GLU 44 PHE 45 SER 46 GLN 47 GLY 48 HIS 49 ALA 50 CYS 51 GLY 52 ALA 53 ILE 54 ASN 55 VAL 56 PRO 57 TYR 58 MET 59 ASN 60 ARG 61 GLY 62 ALA 63 SER 64 GLY 65 MET 66 SER 67 LYS 68 ASN 69 THR 70 ASP 71 PHE 72 LEU 73 GLU 74 GLN 75 VAL 76 SER 77 SER 78 HIS 79 PHE 80 GLY 81 GLN 82 SER 83 ASP 84 ASN 85 ILE 86 ILE 87 VAL 88 GLY 89 CYS 90 GLN 91 SER 92 GLY 93 GLY 94 ARG 95 SER 96 ILE 97 LYS 98 ALA 99 THR 100 THR 101 ASP 102 LEU 103 LEU 104 HIS 105 ALA 106 GLY 107 PHE 108 THR 109 GLY 110 VAL 111 LYS 112 ASP 113 ILE 114 VAL 115 GLY 116 GLY 117 TYR 118 SER 119 ALA 120 TRP 121 ALA 122 LYS 123 ASN 124 GLY 125 LEU 126 PRO 127 THR 128 LYS 129 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 1TQ1 "Solution Structure Of At5g66040, A Putative Protein From Arabidosis Thaliana" 100.00 129 100.00 100.00 1.38e-89 DBJ BAB10409 "senescence-associated protein sen1-like protein; ketoconazole resistance protein-like [Arabidopsis thaliana]" 92.25 120 99.16 99.16 1.46e-80 GB AAK83644 "AT5g66040/K2A18_11 [Arabidopsis thaliana]" 92.25 120 99.16 99.16 1.46e-80 GB AAM61332 "senescence-associated protein [Arabidopsis thaliana]" 92.25 120 99.16 99.16 1.46e-80 GB AAN38701 "At5g66040/K2A18_11 [Arabidopsis thaliana]" 92.25 120 99.16 99.16 1.46e-80 GB AED98145 "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" 50.39 65 98.46 98.46 1.69e-37 GB AED98146 "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" 92.25 120 99.16 99.16 1.46e-80 REF NP_569026 "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" 50.39 65 98.46 98.46 1.69e-37 REF NP_851278 "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" 92.25 120 99.16 99.16 1.46e-80 SP Q39129 "RecName: Full=Thiosulfate sulfurtransferase 16, chloroplastic; AltName: Full=Rhodanese; AltName: Full=Senescence-associated pro" 92.25 120 99.16 99.16 1.46e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $At5g66040 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $At5g66040 'cell free synthesis' . . . . . 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 $At5g66040 1 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . loop_ _Task 'data processing' 'automated peak picking' stop_ _Details . save_ save_PIPP/STAPP _Saveframe_category software _Name PIPP/STAPP _Version . loop_ _Task 'manual peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 750 _Details . save_ save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HBHACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label . save_ save_HCCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_3D-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-15N NOESY' _Sample_label . save_ save_3D-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C NOESY' _Sample_label . save_ save_15N-T2_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T2 _Sample_label . save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T2 _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 1 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 0.00 external direct . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.00 external direct . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name At5g66040 _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 . 8 HIS C C 174.6470 0.01 1 2 . 8 HIS CA C 56.1576 0.01 1 3 . 8 HIS CB C 30.0005 0.01 1 4 . 8 HIS HA H 4.5816 0.005 1 5 . 8 HIS HB3 H 3.1022 0.005 1 6 . 9 LEU CA C 55.1854 0.01 1 7 . 9 LEU CB C 42.2793 0.01 1 8 . 9 LEU CD1 C 24.8033 0.01 1 9 . 9 LEU CD2 C 23.4863 0.01 1 10 . 9 LEU CG C 26.8035 0.01 1 11 . 9 LEU HA H 4.2778 0.005 1 12 . 9 LEU HB3 H 1.5474 0.005 1 13 . 9 LEU HD1 H 0.8663 0.005 1 14 . 9 LEU HD2 H 0.8252 0.005 1 15 . 9 LEU HG H 1.4198 0.005 1 16 . 9 LEU H H 8.2726 0.005 1 17 . 9 LEU N N 123.6330 0.01 1 18 . 10 GLU C C 175.9200 0.01 1 19 . 10 GLU CA C 55.4248 0.01 1 20 . 10 GLU CB C 32.9609 0.01 1 21 . 10 GLU CG C 31.9420 0.01 1 22 . 10 GLU HA H 4.4408 0.005 1 23 . 10 GLU HB2 H 1.9714 0.005 1 24 . 10 GLU HB3 H 2.0568 0.005 1 25 . 10 GLU HG2 H 2.5073 0.005 1 26 . 10 GLU HG3 H 2.5493 0.005 1 27 . 10 GLU H H 8.4387 0.005 1 28 . 10 GLU N N 121.8540 0.01 1 29 . 11 ALA C C 177.8610 0.01 1 30 . 11 ALA CA C 52.6784 0.01 1 31 . 11 ALA CB C 19.1543 0.01 1 32 . 11 ALA HA H 4.2905 0.005 1 33 . 11 ALA HB H 1.3816 0.005 1 34 . 11 ALA H H 8.3363 0.005 1 35 . 11 ALA N N 125.2731 0.01 1 36 . 12 GLU C C 176.9490 0.01 1 37 . 12 GLU CA C 56.9168 0.01 1 38 . 12 GLU CB C 30.1409 0.01 1 39 . 12 GLU CG C 36.2378 0.01 1 40 . 12 GLU HA H 4.2120 0.005 1 41 . 12 GLU HB2 H 1.9924 0.005 1 42 . 12 GLU HG3 H 2.2598 0.005 1 43 . 12 GLU H H 8.4237 0.005 1 44 . 12 GLU N N 120.3886 0.01 1 45 . 13 GLU C C 176.4960 0.01 1 46 . 13 GLU CA C 56.8710 0.01 1 47 . 13 GLU CB C 30.1574 0.01 1 48 . 13 GLU CG C 36.2530 0.01 1 49 . 13 GLU HA H 4.2278 0.005 1 50 . 13 GLU HB2 H 1.9939 0.005 1 51 . 13 GLU HG3 H 2.2568 0.005 1 52 . 13 GLU H H 8.4749 0.005 1 53 . 13 GLU N N 121.5563 0.01 1 54 . 14 SER C C 174.4630 0.01 1 55 . 14 SER CA C 58.4316 0.01 1 56 . 14 SER CB C 63.7204 0.01 1 57 . 14 SER HA H 4.4483 0.005 1 58 . 14 SER HB3 H 3.8636 0.005 1 59 . 14 SER H H 8.2797 0.005 1 60 . 14 SER N N 116.5650 0.01 1 61 . 15 ARG C C 175.5620 0.01 1 62 . 15 ARG CA C 56.0252 0.01 1 63 . 15 ARG CB C 30.9605 0.01 1 64 . 15 ARG CD C 43.3324 0.01 1 65 . 15 ARG CG C 27.3502 0.01 1 66 . 15 ARG HA H 4.3913 0.005 1 67 . 15 ARG HB2 H 1.9602 0.005 1 68 . 15 ARG HB3 H 1.7643 0.005 1 69 . 15 ARG HD2 H 3.1088 0.005 1 70 . 15 ARG HD3 H 3.1766 0.005 1 71 . 15 ARG HG2 H 1.6141 0.005 1 72 . 15 ARG H H 8.3209 0.005 1 73 . 15 ARG N N 123.1848 0.01 1 74 . 16 VAL CA C 59.1877 0.01 1 75 . 16 VAL CB C 33.0469 0.01 1 76 . 16 VAL CG1 C 20.6233 0.01 1 77 . 16 VAL CG2 C 23.0085 0.01 1 78 . 16 VAL HA H 4.4974 0.005 1 79 . 16 VAL HB H 2.0577 0.005 1 80 . 16 VAL HG1 H 0.9339 0.005 1 81 . 16 VAL HG2 H 0.9738 0.005 1 82 . 16 VAL H H 8.1557 0.005 1 83 . 16 VAL N N 121.6931 0.01 1 84 . 17 PRO C C 176.2450 0.01 1 85 . 17 PRO CA C 62.7979 0.01 1 86 . 17 PRO CB C 32.7052 0.01 1 87 . 17 PRO CD C 51.0030 0.01 1 88 . 17 PRO CG C 27.5010 0.01 1 89 . 17 PRO HA H 4.4558 0.005 1 90 . 17 PRO HB2 H 1.8140 0.005 1 91 . 17 PRO HB3 H 2.0293 0.005 1 92 . 18 SER C C 173.1400 0.01 1 93 . 18 SER CA C 58.6290 0.01 1 94 . 18 SER CB C 64.2527 0.01 1 95 . 18 SER HA H 4.5445 0.005 1 96 . 18 SER HB3 H 3.8975 0.005 1 97 . 18 SER H H 9.0703 0.005 1 98 . 18 SER N N 118.2029 0.01 1 99 . 19 SER C C 174.1410 0.01 1 100 . 19 SER CA C 57.2005 0.01 1 101 . 19 SER CB C 65.3565 0.01 1 102 . 19 SER HA H 5.5240 0.005 1 103 . 19 SER HB2 H 3.5335 0.005 1 104 . 19 SER HB3 H 3.7898 0.005 1 105 . 19 SER H H 8.2621 0.005 1 106 . 19 SER N N 118.5740 0.01 1 107 . 20 VAL C C 174.0870 0.01 1 108 . 20 VAL CA C 58.4853 0.01 1 109 . 20 VAL CB C 35.4821 0.01 1 110 . 20 VAL CG1 C 18.3721 0.01 1 111 . 20 VAL CG2 C 22.4810 0.01 1 112 . 20 VAL HA H 4.8313 0.005 1 113 . 20 VAL HB H 2.1312 0.005 1 114 . 20 VAL HG1 H 0.7152 0.005 1 115 . 20 VAL HG2 H 0.7630 0.005 1 116 . 20 VAL H H 9.2927 0.005 1 117 . 20 VAL N N 116.6698 0.01 1 118 . 21 SER C C 175.8270 0.01 1 119 . 21 SER CA C 57.0183 0.01 1 120 . 21 SER CB C 65.2018 0.01 1 121 . 21 SER HA H 4.6005 0.005 1 122 . 21 SER HB3 H 4.0010 0.005 1 123 . 21 SER H H 8.3442 0.005 1 124 . 21 SER N N 116.9323 0.01 1 125 . 22 VAL C C 176.8000 0.01 1 126 . 22 VAL CA C 65.9475 0.01 1 127 . 22 VAL CB C 30.9330 0.01 1 128 . 22 VAL CG1 C 18.9530 0.01 1 129 . 22 VAL CG2 C 23.3223 0.01 1 130 . 22 VAL HA H 4.0671 0.005 1 131 . 22 VAL HB H 2.1243 0.005 1 132 . 22 VAL HG1 H 0.9374 0.005 1 133 . 22 VAL HG2 H 1.2355 0.005 1 134 . 22 VAL H H 9.1104 0.005 1 135 . 22 VAL N N 114.1786 0.01 1 136 . 23 THR C C 177.0910 0.01 1 137 . 23 THR CA C 65.9203 0.01 1 138 . 23 THR CB C 67.8773 0.01 1 139 . 23 THR CG2 C 22.1367 0.01 1 140 . 23 THR HA H 3.7755 0.005 1 141 . 23 THR HB H 4.0689 0.005 1 142 . 23 THR HG2 H 1.1690 0.005 1 143 . 23 THR H H 7.3867 0.005 1 144 . 23 THR N N 112.5430 0.01 1 145 . 24 VAL C C 178.0220 0.01 1 146 . 24 VAL CA C 66.0412 0.01 1 147 . 24 VAL CB C 31.8886 0.01 1 148 . 24 VAL CG1 C 20.6965 0.01 1 149 . 24 VAL CG2 C 23.1180 0.01 1 150 . 24 VAL HA H 3.7780 0.005 1 151 . 24 VAL HB H 2.0619 0.005 1 152 . 24 VAL HG1 H 0.8742 0.005 1 153 . 24 VAL HG2 H 0.9851 0.005 1 154 . 24 VAL H H 7.1679 0.005 1 155 . 24 VAL N N 124.6186 0.01 1 156 . 25 ALA C C 178.5150 0.01 1 157 . 25 ALA CA C 55.4678 0.01 1 158 . 25 ALA CB C 18.8124 0.01 1 159 . 25 ALA HA H 3.8107 0.005 1 160 . 25 ALA HB H 1.7006 0.005 1 161 . 25 ALA H H 9.1617 0.005 1 162 . 25 ALA N N 121.3964 0.01 1 163 . 26 HIS C C 176.3670 0.01 1 164 . 26 HIS CA C 60.8937 0.01 1 165 . 26 HIS CB C 28.6989 0.01 1 166 . 26 HIS HA H 4.4141 0.005 1 167 . 26 HIS HB2 H 3.0526 0.005 1 168 . 26 HIS HB3 H 2.7602 0.005 1 169 . 26 HIS H H 8.3098 0.005 1 170 . 26 HIS N N 116.7278 0.01 1 171 . 27 ASP CA C 57.8522 0.01 1 172 . 27 ASP CB C 39.9170 0.01 1 173 . 27 ASP H H 7.4674 0.005 1 174 . 27 ASP N N 119.8927 0.01 1 175 . 29 LEU C C 181.3110 0.01 1 176 . 29 LEU CA C 58.0386 0.01 1 177 . 29 LEU CB C 42.8045 0.01 1 178 . 29 LEU HA H 3.9430 0.005 1 179 . 29 LEU HB3 H 2.1210 0.005 1 180 . 30 LEU C C 178.4930 0.01 1 181 . 30 LEU CA C 57.3465 0.01 1 182 . 30 LEU CB C 41.2216 0.01 1 183 . 30 LEU CD1 C 22.2122 0.01 1 184 . 30 LEU CD2 C 25.3075 0.01 1 185 . 30 LEU CG C 26.7300 0.01 1 186 . 30 LEU HA H 4.0822 0.005 1 187 . 30 LEU HB2 H 1.4646 0.005 1 188 . 30 LEU HB3 H 1.8645 0.005 1 189 . 30 LEU HD1 H 0.8392 0.005 1 190 . 30 LEU HD2 H 0.7693 0.005 1 191 . 30 LEU HG H 1.4849 0.005 1 192 . 30 LEU H H 8.1491 0.005 1 193 . 30 LEU N N 120.3521 0.01 1 194 . 31 ALA C C 178.1280 0.01 1 195 . 31 ALA CA C 52.0977 0.01 1 196 . 31 ALA CB C 18.8209 0.01 1 197 . 31 ALA HA H 4.5206 0.005 1 198 . 31 ALA HB H 1.5459 0.005 1 199 . 31 ALA H H 7.5494 0.005 1 200 . 31 ALA N N 120.1232 0.01 1 201 . 32 GLY CA C 45.7181 0.01 1 202 . 32 GLY HA2 H 3.8257 0.005 1 203 . 32 GLY HA3 H 4.6278 0.005 1 204 . 32 GLY H H 7.9263 0.005 1 205 . 32 GLY N N 106.8347 0.01 1 206 . 34 ARG C C 174.0050 0.01 1 207 . 34 ARG CA C 54.7199 0.01 1 208 . 34 ARG CB C 33.0691 0.01 1 209 . 34 ARG CD C 43.3056 0.01 1 210 . 34 ARG CG C 26.9880 0.01 1 211 . 34 ARG HA H 4.6526 0.005 1 212 . 34 ARG HB2 H 1.7399 0.005 1 213 . 34 ARG HB3 H 2.0080 0.005 1 214 . 34 ARG HD2 H 3.2709 0.005 1 215 . 34 ARG HG2 H 1.9830 0.005 1 216 . 34 ARG HG3 H 1.7836 0.005 1 217 . 35 TYR C C 174.6010 0.01 1 218 . 35 TYR CA C 55.7957 0.01 1 219 . 35 TYR CB C 39.6530 0.01 1 220 . 35 TYR HA H 5.0735 0.005 1 221 . 35 TYR HB2 H 3.1317 0.005 1 222 . 35 TYR HB3 H 2.4541 0.005 1 223 . 35 TYR H H 9.0694 0.005 1 224 . 35 TYR N N 125.1432 0.01 1 225 . 36 LEU C C 171.8860 0.01 1 226 . 36 LEU CA C 53.5298 0.01 1 227 . 36 LEU CB C 43.0894 0.01 1 228 . 36 LEU CD1 C 26.7332 0.01 1 229 . 36 LEU CD2 C 23.0467 0.01 1 230 . 36 LEU CG C 27.2210 0.01 1 231 . 36 LEU HA H 5.0413 0.005 1 232 . 36 LEU HB2 H 1.6894 0.005 1 233 . 36 LEU HB3 H 0.9008 0.005 1 234 . 36 LEU HD1 H 0.5709 0.005 1 235 . 36 LEU HD2 H 0.8906 0.005 1 236 . 36 LEU HG H 1.5288 0.005 1 237 . 36 LEU H H 9.4766 0.005 1 238 . 36 LEU N N 131.9384 0.01 1 239 . 37 ASP C C 178.0550 0.01 1 240 . 37 ASP CA C 52.0587 0.01 1 241 . 37 ASP CB C 44.4046 0.01 1 242 . 37 ASP HA H 5.5897 0.005 1 243 . 37 ASP HB2 H 2.3745 0.005 1 244 . 37 ASP HB3 H 3.0502 0.005 1 245 . 37 ASP H H 9.4831 0.005 1 246 . 37 ASP N N 129.1112 0.01 1 247 . 38 VAL C C 180.0050 0.01 1 248 . 38 VAL CA C 59.7032 0.01 1 249 . 38 VAL CB C 30.7330 0.01 1 250 . 38 VAL CG1 C 21.4451 0.01 1 251 . 38 VAL CG2 C 18.3268 0.01 1 252 . 38 VAL HA H 5.6752 0.005 1 253 . 38 VAL HB H 2.7503 0.005 1 254 . 38 VAL HG1 H 1.0400 0.005 1 255 . 38 VAL HG2 H 0.5655 0.005 1 256 . 38 VAL H H 8.8863 0.005 1 257 . 38 VAL N N 118.1833 0.01 1 258 . 39 ARG C C 174.8190 0.01 1 259 . 39 ARG CA C 57.4479 0.01 1 260 . 39 ARG CB C 31.1771 0.01 1 261 . 39 ARG HA H 4.4133 0.005 1 262 . 39 ARG H H 8.2835 0.005 1 263 . 39 ARG N N 121.9344 0.01 1 264 . 40 THR CA C 61.7144 0.01 1 265 . 40 THR CB C 68.8940 0.01 1 266 . 40 THR CG2 C 22.6813 0.01 1 267 . 40 THR HA H 4.6134 0.005 1 268 . 40 THR HB H 4.9591 0.005 1 269 . 40 THR HG2 H 1.5193 0.005 1 270 . 40 THR H H 8.4598 0.005 1 271 . 40 THR N N 109.3981 0.01 1 272 . 42 GLU C C 179.8470 0.01 1 273 . 42 GLU CG C 36.9830 0.01 1 274 . 42 GLU HA H 4.0585 0.005 1 275 . 42 GLU HB2 H 1.9320 0.005 1 276 . 42 GLU HB3 H 2.1030 0.005 1 277 . 42 GLU HG3 H 2.48 0.005 1 278 . 43 GLU C C 178.7330 0.01 1 279 . 43 GLU CA C 58.8466 0.01 1 280 . 43 GLU CB C 32.2752 0.01 1 281 . 43 GLU HA H 4.0170 0.005 1 282 . 43 GLU HB2 H 1.8795 0.005 1 283 . 43 GLU HB3 H 2.3020 0.005 1 284 . 43 GLU H H 7.4624 0.005 1 285 . 43 GLU N N 119.1358 0.01 1 286 . 44 PHE C C 178.0520 0.01 1 287 . 44 PHE CA C 61.5622 0.01 1 288 . 44 PHE CB C 40.2723 0.01 1 289 . 44 PHE HA H 3.8533 0.005 1 290 . 44 PHE HB2 H 2.9444 0.005 1 291 . 44 PHE HB3 H 2.6288 0.005 1 292 . 44 PHE H H 8.5336 0.005 1 293 . 44 PHE N N 120.7072 0.01 1 294 . 45 SER C C 174.9960 0.01 1 295 . 45 SER CA C 60.5697 0.01 1 296 . 45 SER CB C 63.2828 0.01 1 297 . 45 SER HA H 4.2201 0.005 1 298 . 45 SER HB3 H 4.0393 0.005 1 299 . 45 SER H H 8.4323 0.005 1 300 . 45 SER N N 112.6836 0.01 1 301 . 46 GLN C C 176.0200 0.01 1 302 . 46 GLN CA C 56.1576 0.01 1 303 . 46 GLN CB C 28.5547 0.01 1 304 . 46 GLN CG C 34.0340 0.01 1 305 . 46 GLN HA H 4.2240 0.005 1 306 . 46 GLN HB2 H 2.0937 0.005 1 307 . 46 GLN HB3 H 2.2979 0.005 1 308 . 46 GLN HG2 H 2.4158 0.005 1 309 . 46 GLN HG3 H 2.5399 0.005 1 310 . 46 GLN H H 7.2162 0.005 1 311 . 46 GLN N N 118.0166 0.01 1 312 . 47 GLY C C 171.5960 0.01 1 313 . 47 GLY CA C 44.9441 0.01 1 314 . 47 GLY HA2 H 3.5787 0.005 1 315 . 47 GLY HA3 H 4.2088 0.005 1 316 . 47 GLY H H 6.9406 0.005 1 317 . 47 GLY N N 107.8625 0.01 1 318 . 48 HIS C C 171.9880 0.01 1 319 . 48 HIS CA C 53.9349 0.01 1 320 . 48 HIS CB C 31.0551 0.01 1 321 . 48 HIS HA H 4.1410 0.005 1 322 . 48 HIS HB2 H 2.1007 0.005 1 323 . 48 HIS HB3 H 2.4357 0.005 1 324 . 48 HIS H H 8.1860 0.005 1 325 . 48 HIS N N 119.1641 0.01 1 326 . 49 ALA C C 178.4730 0.01 1 327 . 49 ALA CA C 52.1017 0.01 1 328 . 49 ALA CB C 18.9897 0.01 1 329 . 49 ALA HA H 4.2767 0.005 1 330 . 49 ALA HB H 0.1604 0.005 1 331 . 49 ALA H H 8.7104 0.005 1 332 . 49 ALA N N 121.8735 0.01 1 333 . 50 CYS C C 175.5950 0.01 1 334 . 50 CYS CA C 61.1469 0.01 1 335 . 50 CYS CB C 26.3644 0.01 1 336 . 50 CYS HA H 4.0085 0.005 1 337 . 50 CYS HB2 H 2.8587 0.005 1 338 . 50 CYS HB3 H 3.0440 0.005 1 339 . 50 CYS H H 8.9267 0.005 1 340 . 50 CYS N N 123.7646 0.01 1 341 . 51 GLY C C 175.3370 0.01 1 342 . 51 GLY CA C 45.1488 0.01 1 343 . 51 GLY HA2 H 3.7702 0.005 1 344 . 51 GLY HA3 H 4.2840 0.005 1 345 . 51 GLY H H 9.0816 0.005 1 346 . 51 GLY N N 113.9578 0.01 1 347 . 52 ALA C C 176.0360 0.01 1 348 . 52 ALA CA C 53.1352 0.01 1 349 . 52 ALA CB C 21.3593 0.01 1 350 . 52 ALA HA H 4.7396 0.005 1 351 . 52 ALA HB H 1.1099 0.005 1 352 . 52 ALA H H 7.5800 0.005 1 353 . 52 ALA N N 122.0498 0.01 1 354 . 53 ILE C C 174.2010 0.01 1 355 . 53 ILE CA C 59.1678 0.01 1 356 . 53 ILE CB C 40.3180 0.01 1 357 . 53 ILE CD1 C 12.7582 0.01 1 358 . 53 ILE CG1 C 27.6364 0.01 1 359 . 53 ILE CG2 C 16.2956 0.01 1 360 . 53 ILE HA H 4.0595 0.005 1 361 . 53 ILE HB H 1.7661 0.005 1 362 . 53 ILE HD1 H 0.6027 0.005 1 363 . 53 ILE HG12 H 1.1207 0.005 1 364 . 53 ILE HG13 H 1.4338 0.005 1 365 . 53 ILE HG2 H 0.2796 0.005 1 366 . 53 ILE H H 8.7375 0.005 1 367 . 53 ILE N N 120.9160 0.01 1 368 . 54 ASN C C 174.5610 0.01 1 369 . 54 ASN CA C 51.1401 0.01 1 370 . 54 ASN CB C 39.3392 0.01 1 371 . 54 ASN HA H 5.3006 0.005 1 372 . 54 ASN HB2 H -0.2699 0.005 1 373 . 54 ASN HB3 H 1.6955 0.005 1 374 . 54 ASN H H 8.5221 0.005 1 375 . 54 ASN N N 126.0397 0.01 1 376 . 55 VAL CA C 60.3140 0.01 1 377 . 55 VAL CB C 33.7626 0.01 1 378 . 55 VAL CG1 C 22.6820 0.01 1 379 . 55 VAL CG2 C 20.0065 0.01 1 380 . 55 VAL HA H 4.2880 0.005 1 381 . 55 VAL HB H 1.9654 0.005 1 382 . 55 VAL HG1 H 0.8834 0.005 1 383 . 55 VAL HG2 H 0.6074 0.005 1 384 . 55 VAL H H 7.4185 0.005 1 385 . 55 VAL N N 125.7460 0.01 1 386 . 56 PRO C C 177.5380 0.01 1 387 . 56 PRO CA C 62.3302 0.01 1 388 . 56 PRO CB C 33.6253 0.01 1 389 . 56 PRO CD C 50.9666 0.01 1 390 . 56 PRO CG C 28.1251 0.01 1 391 . 56 PRO HA H 4.0949 0.005 1 392 . 56 PRO HB2 H 1.9079 0.005 1 393 . 56 PRO HB3 H 2.2362 0.005 1 394 . 56 PRO HD2 H 3.3266 0.005 1 395 . 56 PRO HD3 H 3.6448 0.005 1 396 . 56 PRO HG2 H 2.0279 0.005 1 397 . 56 PRO HG3 H 2.1745 0.005 1 398 . 57 TYR C C 175.3030 0.01 1 399 . 57 TYR CA C 60.7031 0.01 1 400 . 57 TYR CB C 40.2886 0.01 1 401 . 57 TYR HA H 4.1419 0.005 1 402 . 57 TYR HB2 H 2.2906 0.005 1 403 . 57 TYR HB3 H 2.6979 0.005 1 404 . 57 TYR H H 8.8021 0.005 1 405 . 57 TYR N N 124.1552 0.01 1 406 . 58 MET C C 174.8740 0.01 1 407 . 58 MET CA C 52.7018 0.01 1 408 . 58 MET CB C 35.8657 0.01 1 409 . 58 MET CG C 32.4150 0.01 1 410 . 58 MET HA H 4.8213 0.005 1 411 . 58 MET HB2 H 1.7877 0.005 1 412 . 58 MET HB3 H 1.8114 0.005 1 413 . 58 MET HG2 H 2.1597 0.005 1 414 . 58 MET HG3 H 2.5953 0.005 1 415 . 58 MET H H 7.7723 0.005 1 416 . 58 MET N N 112.1546 0.01 1 417 . 59 ASN C C 174.5470 0.01 1 418 . 59 ASN CA C 51.4963 0.01 1 419 . 59 ASN CB C 41.2627 0.01 1 420 . 59 ASN HA H 5.0269 0.005 1 421 . 59 ASN HB2 H 2.5572 0.005 1 422 . 59 ASN HB3 H 2.7111 0.005 1 423 . 59 ASN H H 9.0922 0.005 1 424 . 59 ASN N N 118.3627 0.01 1 425 . 60 ARG C C 175.8610 0.01 1 426 . 60 ARG CA C 56.8338 0.01 1 427 . 60 ARG CB C 31.1558 0.01 1 428 . 60 ARG CD C 43.2983 0.01 1 429 . 60 ARG CG C 27.5560 0.01 1 430 . 60 ARG HA H 4.5290 0.005 1 431 . 60 ARG HB2 H 1.7271 0.005 1 432 . 60 ARG HB3 H 1.9362 0.005 1 433 . 60 ARG HD2 H 3.2028 0.005 1 434 . 60 ARG HG2 H 1.6168 0.005 1 435 . 60 ARG H H 9.2572 0.005 1 436 . 60 ARG N N 122.8199 0.01 1 437 . 61 GLY C C 174.2720 0.01 1 438 . 61 GLY CA C 44.1985 0.01 1 439 . 61 GLY HA2 H 3.8871 0.005 1 440 . 61 GLY HA3 H 4.5120 0.005 1 441 . 61 GLY H H 8.1260 0.005 1 442 . 61 GLY N N 114.8675 0.01 1 443 . 62 ALA C C 179.3380 0.01 1 444 . 62 ALA CA C 55.0148 0.01 1 445 . 62 ALA CB C 18.5050 0.01 1 446 . 62 ALA HA H 4.1149 0.005 1 447 . 62 ALA HB H 1.4417 0.005 1 448 . 62 ALA H H 8.7701 0.005 1 449 . 62 ALA N N 124.1432 0.01 1 450 . 63 SER C C 173.8280 0.01 1 451 . 63 SER CA C 57.4701 0.01 1 452 . 63 SER CB C 63.5322 0.01 1 453 . 63 SER HA H 4.6029 0.005 1 454 . 63 SER HB3 H 3.8821 0.005 1 455 . 63 SER H H 8.3821 0.005 1 456 . 63 SER N N 110.1129 0.01 1 457 . 64 GLY C C 173.4620 0.01 1 458 . 64 GLY CA C 44.2689 0.01 1 459 . 64 GLY HA2 H 4.4221 0.005 1 460 . 64 GLY HA3 H 3.7583 0.005 1 461 . 64 GLY H H 7.5905 0.005 1 462 . 64 GLY N N 109.7061 0.01 1 463 . 65 MET C C 176.4110 0.01 1 464 . 65 MET CA C 54.8216 0.01 1 465 . 65 MET CB C 34.1895 0.01 1 466 . 65 MET CG C 32.7127 0.01 1 467 . 65 MET HA H 5.1117 0.005 1 468 . 65 MET HB2 H 1.8071 0.005 1 469 . 65 MET HB3 H 2.0007 0.005 1 470 . 65 MET HG2 H 2.4627 0.005 1 471 . 65 MET HG3 H 2.6475 0.005 1 472 . 65 MET H H 8.6144 0.005 1 473 . 65 MET N N 120.3884 0.01 1 474 . 66 SER C C 173.3050 0.01 1 475 . 66 SER CA C 56.7398 0.01 1 476 . 66 SER CB C 65.6084 0.01 1 477 . 66 SER HA H 4.6871 0.005 1 478 . 66 SER HB3 H 3.7492 0.005 1 479 . 66 SER H H 8.9092 0.005 1 480 . 66 SER N N 116.6285 0.01 1 481 . 67 LYS C C 176.3820 0.01 1 482 . 67 LYS CA C 57.9847 0.01 1 483 . 67 LYS CB C 32.3886 0.01 1 484 . 67 LYS CD C 28.7802 0.01 1 485 . 67 LYS CE C 41.7720 0.01 1 486 . 67 LYS CG C 24.9187 0.01 1 487 . 67 LYS HA H 4.0662 0.005 1 488 . 67 LYS HB2 H 1.5547 0.005 1 489 . 67 LYS HD2 H 1.3849 0.005 1 490 . 67 LYS HD3 H 1.4714 0.005 1 491 . 67 LYS HE3 H 2.7437 0.005 1 492 . 67 LYS HG2 H 0.9979 0.005 1 493 . 67 LYS H H 8.7767 0.005 1 494 . 67 LYS N N 124.9394 0.01 1 495 . 68 ASN C C 177.1790 0.01 1 496 . 68 ASN CA C 51.8783 0.01 1 497 . 68 ASN CB C 37.1654 0.01 1 498 . 68 ASN HA H 4.7517 0.005 1 499 . 68 ASN HB2 H 3.0372 0.005 1 500 . 68 ASN HB3 H 2.3245 0.005 1 501 . 68 ASN H H 8.2314 0.005 1 502 . 68 ASN N N 121.4588 0.01 1 503 . 69 THR C C 174.9430 0.01 1 504 . 69 THR CA C 64.5504 0.01 1 505 . 69 THR CB C 68.0324 0.01 1 506 . 69 THR CG2 C 21.8616 0.01 1 507 . 69 THR HA H 4.0588 0.005 1 508 . 69 THR HB H 4.3927 0.005 1 509 . 69 THR HG2 H 1.2567 0.005 1 510 . 69 THR H H 8.8492 0.005 1 511 . 69 THR N N 123.0781 0.01 1 512 . 70 ASP C C 174.8270 0.01 1 513 . 70 ASP CA C 54.0416 0.01 1 514 . 70 ASP CB C 41.2964 0.01 1 515 . 70 ASP HA H 5.1121 0.005 1 516 . 70 ASP HB2 H 2.5307 0.005 1 517 . 70 ASP HB3 H 3.0247 0.005 1 518 . 70 ASP H H 7.7406 0.005 1 519 . 70 ASP N N 120.3022 0.01 1 520 . 71 PHE C C 175.6520 0.01 1 521 . 71 PHE CA C 62.9019 0.01 1 522 . 71 PHE CB C 40.3929 0.01 1 523 . 71 PHE HA H 3.8800 0.005 1 524 . 71 PHE HB2 H 2.9632 0.005 1 525 . 71 PHE HB3 H 3.4934 0.005 1 526 . 71 PHE H H 7.2225 0.005 1 527 . 71 PHE N N 119.9368 0.01 1 528 . 72 LEU C C 178.1800 0.01 1 529 . 72 LEU CA C 58.2458 0.01 1 530 . 72 LEU CB C 40.9532 0.01 1 531 . 72 LEU CD1 C 24.5196 0.01 1 532 . 72 LEU CD2 C 23.6677 0.01 1 533 . 72 LEU CG C 27.2625 0.01 1 534 . 72 LEU HA H 3.5927 0.005 1 535 . 72 LEU HB2 H 1.5601 0.005 1 536 . 72 LEU HB3 H 1.8322 0.005 1 537 . 72 LEU HD1 H 1.0328 0.005 1 538 . 72 LEU HD2 H 0.8829 0.005 1 539 . 72 LEU HG H 1.9158 0.005 1 540 . 72 LEU H H 8.7450 0.005 1 541 . 72 LEU N N 117.3882 0.01 1 542 . 73 GLU C C 179.6310 0.01 1 543 . 73 GLU CA C 59.6919 0.01 1 544 . 73 GLU CB C 29.3462 0.01 1 545 . 73 GLU CG C 36.4895 0.01 1 546 . 73 GLU HA H 3.9505 0.005 1 547 . 73 GLU HB2 H 2.0219 0.005 1 548 . 73 GLU HB3 H 2.0899 0.005 1 549 . 73 GLU HG3 H 2.2617 0.005 1 550 . 73 GLU H H 8.2586 0.005 1 551 . 73 GLU N N 121.8798 0.01 1 552 . 74 GLN C C 180.7060 0.01 1 553 . 74 GLN CA C 58.9702 0.01 1 554 . 74 GLN CB C 28.5572 0.01 1 555 . 74 GLN CG C 34.5757 0.01 1 556 . 74 GLN HA H 4.0263 0.005 1 557 . 74 GLN HB2 H 1.9229 0.005 1 558 . 74 GLN HB3 H 2.0936 0.005 1 559 . 74 GLN HG2 H 2.4156 0.005 1 560 . 74 GLN HG3 H 2.5883 0.005 1 561 . 74 GLN H H 8.3927 0.005 1 562 . 74 GLN N N 119.4169 0.01 1 563 . 75 VAL C C 179.0670 0.01 1 564 . 75 VAL CA C 68.6694 0.01 1 565 . 75 VAL CB C 31.3383 0.01 1 566 . 75 VAL CG1 C 21.6985 0.01 1 567 . 75 VAL CG2 C 23.9319 0.01 1 568 . 75 VAL HA H 3.4383 0.005 1 569 . 75 VAL HB H 1.6502 0.005 1 570 . 75 VAL HG1 H 0.4677 0.005 1 571 . 75 VAL HG2 H 0.1280 0.005 1 572 . 75 VAL H H 8.7999 0.005 1 573 . 75 VAL N N 121.9549 0.01 1 574 . 76 SER C C 174.0510 0.01 1 575 . 76 SER CA C 61.5242 0.01 1 576 . 76 SER CB C 63.1134 0.01 1 577 . 76 SER HA H 4.8861 0.005 1 578 . 76 SER HB2 H 4.0701 0.005 1 579 . 76 SER HB3 H 4.1611 0.005 1 580 . 76 SER H H 8.2998 0.005 1 581 . 76 SER N N 115.5858 0.01 1 582 . 77 SER C C 174.2490 0.01 1 583 . 77 SER CA C 60.3184 0.01 1 584 . 77 SER CB C 63.1077 0.01 1 585 . 77 SER HA H 4.2400 0.005 1 586 . 77 SER HB3 H 3.7179 0.005 1 587 . 77 SER H H 7.4520 0.005 1 588 . 77 SER N N 114.9395 0.01 1 589 . 78 HIS C C 174.0650 0.01 1 590 . 78 HIS CA C 56.8873 0.01 1 591 . 78 HIS CB C 32.7629 0.01 1 592 . 78 HIS HA H 4.4622 0.005 1 593 . 78 HIS HB2 H 2.2443 0.005 1 594 . 78 HIS HB3 H 2.5393 0.005 1 595 . 78 HIS H H 7.5876 0.005 1 596 . 78 HIS N N 117.3095 0.01 1 597 . 79 PHE C C 175.0540 0.01 1 598 . 79 PHE CA C 56.4498 0.01 1 599 . 79 PHE CB C 42.7991 0.01 1 600 . 79 PHE HA H 4.9234 0.005 1 601 . 79 PHE HB2 H 2.6715 0.005 1 602 . 79 PHE HB3 H 3.3575 0.005 1 603 . 79 PHE H H 8.2259 0.005 1 604 . 79 PHE N N 117.3021 0.01 1 605 . 80 GLY C C 175.2700 0.01 1 606 . 80 GLY CA C 44.1080 0.01 1 607 . 80 GLY HA3 H 3.6954 0.005 1 608 . 80 GLY H H 8.7721 0.005 1 609 . 80 GLY N N 108.7806 0.01 1 610 . 81 GLN C C 177.9890 0.01 1 611 . 81 GLN CA C 58.8436 0.01 1 612 . 81 GLN CB C 28.0240 0.01 1 613 . 81 GLN CG C 34.7336 0.01 1 614 . 81 GLN HA H 3.1856 0.005 1 615 . 81 GLN HB2 H 1.6603 0.005 1 616 . 81 GLN HB3 H 1.8515 0.005 1 617 . 81 GLN HG2 H 1.2029 0.005 1 618 . 81 GLN HG3 H 1.7734 0.005 1 619 . 81 GLN H H 8.2642 0.005 1 620 . 81 GLN N N 117.6421 0.01 1 621 . 82 SER C C 174.7870 0.01 1 622 . 82 SER CA C 57.3280 0.01 1 623 . 82 SER CB C 63.4463 0.01 1 624 . 82 SER HA H 4.6139 0.005 1 625 . 82 SER HB2 H 3.7990 0.005 1 626 . 82 SER HB3 H 3.9535 0.005 1 627 . 82 SER H H 8.2539 0.005 1 628 . 82 SER N N 111.8961 0.01 1 629 . 83 ASP C C 175.2630 0.01 1 630 . 83 ASP CA C 55.2873 0.01 1 631 . 83 ASP CB C 40.3961 0.01 1 632 . 83 ASP HA H 4.3411 0.005 1 633 . 83 ASP HB2 H 2.5656 0.005 1 634 . 83 ASP HB3 H 2.9788 0.005 1 635 . 83 ASP H H 7.5744 0.005 1 636 . 83 ASP N N 123.4335 0.01 1 637 . 84 ASN CA C 53.2262 0.01 1 638 . 84 ASN CB C 36.6789 0.01 1 639 . 84 ASN H H 8.3528 0.005 1 640 . 84 ASN N N 119.4463 0.01 1 641 . 85 ILE C C 175.2630 0.01 1 642 . 85 ILE CA C 60.1051 0.01 1 643 . 85 ILE CB C 44.0517 0.01 1 644 . 85 ILE CD1 C 13.7310 0.01 1 645 . 85 ILE CG1 C 26.6267 0.01 1 646 . 85 ILE CG2 C 18.6287 0.01 1 647 . 85 ILE HA H 4.9049 0.005 1 648 . 85 ILE HB H 1.2389 0.005 1 649 . 85 ILE HD1 H 0.3409 0.005 1 650 . 85 ILE HG12 H 0.2074 0.005 1 651 . 85 ILE HG13 H 1.2073 0.005 1 652 . 85 ILE HG2 H 0.3493 0.005 1 653 . 86 ILE C C 173.0310 0.01 1 654 . 86 ILE CA C 58.8250 0.01 1 655 . 86 ILE CB C 38.1654 0.01 1 656 . 86 ILE CD1 C 14.7867 0.01 1 657 . 86 ILE CG1 C 25.4560 0.01 1 658 . 86 ILE CG2 C 19.2153 0.01 1 659 . 86 ILE HA H 5.1054 0.005 1 660 . 86 ILE HB H 1.4233 0.005 1 661 . 86 ILE HD1 H 0.8238 0.005 1 662 . 86 ILE HG12 H 0.8825 0.005 1 663 . 86 ILE HG13 H 1.4227 0.005 1 664 . 86 ILE HG2 H 0.7639 0.005 1 665 . 86 ILE H H 9.0058 0.005 1 666 . 86 ILE N N 121.9605 0.01 1 667 . 87 VAL C C 173.8650 0.01 1 668 . 87 VAL CA C 60.6723 0.01 1 669 . 87 VAL CB C 32.5061 0.01 1 670 . 87 VAL CG1 C 22.3473 0.01 1 671 . 87 VAL CG2 C 22.2137 0.01 1 672 . 87 VAL HA H 4.8434 0.005 1 673 . 87 VAL HB H 2.0965 0.005 1 674 . 87 VAL HG1 H 0.7251 0.005 1 675 . 87 VAL HG2 H 0.6489 0.005 1 676 . 87 VAL H H 8.8386 0.005 1 677 . 87 VAL N N 125.0192 0.01 1 678 . 88 GLY C C 173.7210 0.01 1 679 . 88 GLY CA C 43.5477 0.01 1 680 . 88 GLY HA2 H 3.5415 0.005 1 681 . 88 GLY HA3 H 5.6314 0.005 1 682 . 88 GLY H H 8.6106 0.005 1 683 . 88 GLY N N 108.8041 0.01 1 684 . 89 CYS CA C 56.8826 0.01 1 685 . 89 CYS CB C 29.1952 0.01 1 686 . 89 CYS HA H 5.1712 0.005 1 687 . 89 CYS HB2 H 2.6252 0.005 1 688 . 89 CYS HB3 H 2.9495 0.005 1 689 . 89 CYS H H 8.9784 0.005 1 690 . 89 CYS N N 119.7447 0.01 1 691 . 91 SER C C 173.9430 0.01 1 692 . 91 SER CA C 57.7801 0.01 1 693 . 91 SER CB C 64.9383 0.01 1 694 . 91 SER HA H 5.0034 0.005 1 695 . 91 SER HB2 H 3.9192 0.005 1 696 . 91 SER HB3 H 4.2377 0.005 1 697 . 92 GLY C C 176.0230 0.01 1 698 . 92 GLY CA C 45.3987 0.01 1 699 . 92 GLY HA2 H 4.1885 0.005 1 700 . 92 GLY HA3 H 4.7653 0.005 1 701 . 92 GLY H H 8.8521 0.005 1 702 . 92 GLY N N 115.3960 0.01 1 703 . 93 GLY C C 175.8800 0.01 1 704 . 93 GLY CA C 47.2088 0.01 1 705 . 93 GLY HA2 H 3.8276 0.005 1 706 . 93 GLY HA3 H 4.0655 0.005 1 707 . 93 GLY H H 8.6954 0.005 1 708 . 93 GLY N N 109.2610 0.01 1 709 . 94 ARG C C 178.4400 0.01 1 710 . 94 ARG CA C 58.4708 0.01 1 711 . 94 ARG CB C 32.4866 0.01 1 712 . 94 ARG HA H 4.2100 0.005 1 713 . 94 ARG H H 9.3601 0.005 1 714 . 94 ARG N N 122.9243 0.01 1 715 . 95 SER C C 178.3090 0.01 1 716 . 95 SER CA C 62.8413 0.01 1 717 . 95 SER CB C 59.8550 0.01 1 718 . 95 SER HA H 3.4488 0.005 1 719 . 95 SER HB2 H 3.6242 0.005 1 720 . 95 SER HB3 H 3.9021 0.005 1 721 . 95 SER H H 10.7400 0.005 1 722 . 95 SER N N 121.1861 0.01 1 723 . 96 ILE C C 177.2010 0.01 1 724 . 96 ILE CA C 62.2982 0.01 1 725 . 96 ILE CB C 36.8307 0.01 1 726 . 96 ILE CD1 C 13.4480 0.01 1 727 . 96 ILE CG1 C 29.1742 0.01 1 728 . 96 ILE CG2 C 17.9895 0.01 1 729 . 96 ILE HA H 3.9776 0.005 1 730 . 96 ILE HB H 2.0335 0.005 1 731 . 96 ILE HD1 H 0.8267 0.005 1 732 . 96 ILE HG12 H 1.1518 0.005 1 733 . 96 ILE HG13 H 1.3321 0.005 1 734 . 96 ILE HG2 H 0.9405 0.005 1 735 . 96 ILE H H 7.3530 0.005 1 736 . 96 ILE N N 124.5733 0.01 1 737 . 97 LYS C C 177.6510 0.01 1 738 . 97 LYS CA C 58.7002 0.01 1 739 . 97 LYS CB C 31.0917 0.01 1 740 . 97 LYS CD C 29.0696 0.01 1 741 . 97 LYS CE C 42.1364 0.01 1 742 . 97 LYS CG C 25.3028 0.01 1 743 . 97 LYS HA H 3.9146 0.005 1 744 . 97 LYS HB2 H 1.5918 0.005 1 745 . 97 LYS HB3 H 2.0059 0.005 1 746 . 97 LYS HD2 H 1.6486 0.005 1 747 . 97 LYS HD3 H 1.7232 0.005 1 748 . 97 LYS HE2 H 2.9755 0.005 1 749 . 97 LYS HE3 H 3.0397 0.005 1 750 . 97 LYS HG2 H 1.3980 0.005 1 751 . 97 LYS HG3 H 1.5482 0.005 1 752 . 97 LYS H H 6.3372 0.005 1 753 . 97 LYS N N 125.4055 0.01 1 754 . 98 ALA C C 179.0690 0.01 1 755 . 98 ALA CA C 54.9299 0.01 1 756 . 98 ALA CB C 19.0519 0.01 1 757 . 98 ALA HA H 3.3788 0.005 1 758 . 98 ALA HB H 0.7788 0.005 1 759 . 98 ALA H H 7.5645 0.005 1 760 . 98 ALA N N 121.4529 0.01 1 761 . 99 THR CA C 68.2417 0.01 1 762 . 99 THR CB C 67.9580 0.01 1 763 . 99 THR CG2 C 22.0067 0.01 1 764 . 99 THR HA H 3.4808 0.005 1 765 . 99 THR HB H 3.9772 0.005 1 766 . 99 THR HG2 H 1.0109 0.005 1 767 . 99 THR H H 8.8572 0.005 1 768 . 99 THR N N 113.8421 0.01 1 769 . 102 LEU C C 179.0360 0.01 1 770 . 102 LEU CA C 58.1164 0.01 1 771 . 102 LEU CB C 40.6659 0.01 1 772 . 102 LEU CD1 C 24.1300 0.01 1 773 . 102 LEU CD2 C 22.8332 0.01 1 774 . 102 LEU CG C 27.0740 0.01 1 775 . 102 LEU HA H 4.0464 0.005 1 776 . 102 LEU HB2 H 1.1162 0.005 1 777 . 102 LEU HB3 H 1.9566 0.005 1 778 . 102 LEU HD1 H 0.4819 0.005 1 779 . 102 LEU HD2 H 0.0335 0.005 1 780 . 102 LEU HG H 1.8947 0.005 1 781 . 103 LEU C C 182.0060 0.01 1 782 . 103 LEU CA C 58.2860 0.01 1 783 . 103 LEU CB C 42.3401 0.01 1 784 . 103 LEU CD1 C 24.6200 0.01 1 785 . 103 LEU HA H 4.4485 0.005 1 786 . 103 LEU HB2 H 1.6890 0.005 1 787 . 103 LEU HB3 H 1.7530 0.005 1 788 . 103 LEU HD1 H 0.8450 0.005 1 789 . 103 LEU H H 8.7245 0.005 1 790 . 103 LEU N N 123.7045 0.01 1 791 . 104 HIS C C 175.6380 0.01 1 792 . 104 HIS CA C 57.9376 0.01 1 793 . 104 HIS CB C 29.0877 0.01 1 794 . 104 HIS HA H 4.5034 0.005 1 795 . 104 HIS HB3 H 3.3786 0.005 1 796 . 104 HIS H H 8.3368 0.005 1 797 . 104 HIS N N 117.9651 0.01 1 798 . 105 ALA C C 176.8510 0.01 1 799 . 105 ALA CA C 52.0967 0.01 1 800 . 105 ALA CB C 19.7863 0.01 1 801 . 105 ALA HA H 4.5889 0.005 1 802 . 105 ALA HB H 1.8310 0.005 1 803 . 105 ALA H H 7.8443 0.005 1 804 . 105 ALA N N 121.1808 0.01 1 805 . 106 GLY C C 174.1690 0.01 1 806 . 106 GLY CA C 45.3154 0.01 1 807 . 106 GLY HA2 H 3.6463 0.005 1 808 . 106 GLY HA3 H 4.2892 0.005 1 809 . 106 GLY H H 7.7309 0.005 1 810 . 106 GLY N N 105.0078 0.01 1 811 . 107 PHE C C 176.6270 0.01 1 812 . 107 PHE CA C 57.5248 0.01 1 813 . 107 PHE CB C 36.6655 0.01 1 814 . 107 PHE HA H 5.0226 0.005 1 815 . 107 PHE HB2 H 2.8019 0.005 1 816 . 107 PHE HB3 H 3.0893 0.005 1 817 . 107 PHE H H 8.4238 0.005 1 818 . 107 PHE N N 121.2115 0.01 1 819 . 108 THR C C 176.5550 0.01 1 820 . 108 THR CA C 62.9776 0.01 1 821 . 108 THR CB C 69.3414 0.01 1 822 . 108 THR CG2 C 21.6736 0.01 1 823 . 108 THR HA H 4.2172 0.005 1 824 . 108 THR HB H 4.4169 0.005 1 825 . 108 THR HG2 H 1.1689 0.005 1 826 . 108 THR H H 7.6311 0.005 1 827 . 108 THR N N 110.4323 0.01 1 828 . 109 GLY C C 175.3040 0.01 1 829 . 109 GLY CA C 45.4763 0.01 1 830 . 109 GLY HA2 H 3.8357 0.005 1 831 . 109 GLY HA3 H 4.5026 0.005 1 832 . 109 GLY H H 9.9490 0.005 1 833 . 109 GLY N N 114.7423 0.01 1 834 . 110 VAL CA C 60.4216 0.01 1 835 . 110 VAL CB C 33.5414 0.01 1 836 . 110 VAL CG1 C 23.4145 0.01 1 837 . 110 VAL CG2 C 19.6097 0.01 1 838 . 110 VAL HA H 5.0680 0.005 1 839 . 110 VAL HB H 1.9327 0.005 1 840 . 110 VAL HG1 H 0.8890 0.005 1 841 . 110 VAL HG2 H 1.0332 0.005 1 842 . 110 VAL H H 6.8241 0.005 1 843 . 110 VAL N N 113.3878 0.01 1 844 . 111 LYS C C 173.3510 0.01 1 845 . 111 LYS CA C 55.9355 0.01 1 846 . 111 LYS CB C 36.4993 0.01 1 847 . 111 LYS HA H 4.6450 0.005 1 848 . 111 LYS HB2 H 1.5223 0.005 1 849 . 111 LYS HB3 H 1.6926 0.005 1 850 . 111 LYS HE3 H 2.8945 0.005 1 851 . 112 ASP C C 174.8210 0.01 1 852 . 112 ASP CA C 54.1915 0.01 1 853 . 112 ASP CB C 43.5816 0.01 1 854 . 112 ASP HA H 4.8886 0.005 1 855 . 112 ASP HB3 H 2.4090 0.005 1 856 . 112 ASP H H 8.6127 0.005 1 857 . 112 ASP N N 123.2051 0.01 1 858 . 113 ILE C C 176.2000 0.01 1 859 . 113 ILE CA C 60.7195 0.01 1 860 . 113 ILE CB C 39.5645 0.01 1 861 . 113 ILE CD1 C 14.1773 0.01 1 862 . 113 ILE CG1 C 27.1594 0.01 1 863 . 113 ILE CG2 C 18.4320 0.01 1 864 . 113 ILE HA H 4.3668 0.005 1 865 . 113 ILE HB H 1.6295 0.005 1 866 . 113 ILE HD1 H 0.0942 0.005 1 867 . 113 ILE HG12 H 0.2799 0.005 1 868 . 113 ILE HG13 H 1.4075 0.005 1 869 . 113 ILE HG2 H 0.7967 0.005 1 870 . 113 ILE H H 8.1830 0.005 1 871 . 113 ILE N N 123.9873 0.01 1 872 . 114 VAL C C 177.8650 0.01 1 873 . 114 VAL CA C 64.7369 0.01 1 874 . 114 VAL CB C 31.5973 0.01 1 875 . 114 VAL CG1 C 21.5965 0.01 1 876 . 114 VAL CG2 C 20.7090 0.01 1 877 . 114 VAL HA H 3.7893 0.005 1 878 . 114 VAL HB H 1.8270 0.005 1 879 . 114 VAL HG1 H 0.9039 0.005 1 880 . 114 VAL HG2 H 0.8741 0.005 1 881 . 114 VAL H H 8.9225 0.005 1 882 . 114 VAL N N 130.8219 0.01 1 883 . 115 GLY C C 175.2310 0.01 1 884 . 115 GLY CA C 45.4042 0.01 1 885 . 115 GLY HA2 H 3.5187 0.005 1 886 . 115 GLY HA3 H 4.2059 0.005 1 887 . 115 GLY H H 8.9270 0.005 1 888 . 115 GLY N N 116.2149 0.01 1 889 . 116 GLY C C 171.7780 0.01 1 890 . 116 GLY CA C 46.4327 0.01 1 891 . 116 GLY HA2 H 3.6223 0.005 1 892 . 116 GLY HA3 H 3.6832 0.005 1 893 . 116 GLY H H 7.2569 0.005 1 894 . 116 GLY N N 104.3891 0.01 1 895 . 117 TYR C C 176.8650 0.01 1 896 . 117 TYR CA C 61.0594 0.01 1 897 . 117 TYR CB C 38.7989 0.01 1 898 . 117 TYR HA H 4.2208 0.005 1 899 . 117 TYR HB2 H 2.7347 0.005 1 900 . 117 TYR HB3 H 3.3173 0.005 1 901 . 117 TYR H H 8.5540 0.005 1 902 . 117 TYR N N 120.3560 0.01 1 903 . 118 SER C C 177.4090 0.01 1 904 . 118 SER CA C 62.1341 0.01 1 905 . 118 SER CB C 63.0978 0.01 1 906 . 118 SER HA H 4.0785 0.005 1 907 . 118 SER HB3 H 3.9170 0.005 1 908 . 118 SER H H 9.3026 0.005 1 909 . 118 SER N N 112.8216 0.01 1 910 . 119 ALA C C 179.3070 0.01 1 911 . 119 ALA CA C 54.8436 0.01 1 912 . 119 ALA CB C 18.6832 0.01 1 913 . 119 ALA HA H 4.1911 0.005 1 914 . 119 ALA HB H 1.5053 0.005 1 915 . 119 ALA H H 7.3559 0.005 1 916 . 119 ALA N N 122.6100 0.01 1 917 . 120 TRP C C 177.1150 0.01 1 918 . 120 TRP CA C 61.0720 0.01 1 919 . 120 TRP CB C 29.0104 0.01 1 920 . 120 TRP HA H 3.6961 0.005 1 921 . 120 TRP HB2 H 3.4670 0.005 1 922 . 120 TRP HB3 H 3.1875 0.005 1 923 . 120 TRP HE1 H 9.96 0.005 1 924 . 120 TRP NE1 N 130.00 0.01 1 925 . 120 TRP H H 8.3946 0.005 1 926 . 120 TRP N N 125.3643 0.01 1 927 . 121 ALA C C 182.3090 0.01 1 928 . 121 ALA CA C 54.3438 0.01 1 929 . 121 ALA CB C 17.3419 0.01 1 930 . 121 ALA HA H 3.9753 0.005 1 931 . 121 ALA HB H 1.1007 0.005 1 932 . 121 ALA H H 8.6963 0.005 1 933 . 121 ALA N N 118.9329 0.01 1 934 . 122 LYS C C 177.7060 0.01 1 935 . 122 LYS CA C 58.9119 0.01 1 936 . 122 LYS CB C 32.3880 0.01 1 937 . 122 LYS CD C 29.0980 0.01 1 938 . 122 LYS CE C 42.1022 0.01 1 939 . 122 LYS CG C 25.0032 0.01 1 940 . 122 LYS HA H 4.0347 0.005 1 941 . 122 LYS HB2 H 1.8514 0.005 1 942 . 122 LYS HB3 H 1.9874 0.005 1 943 . 122 LYS HD3 H 1.6504 0.005 1 944 . 122 LYS HE3 H 2.9517 0.005 1 945 . 122 LYS HG2 H 1.4367 0.005 1 946 . 122 LYS HG3 H 1.4848 0.005 1 947 . 122 LYS H H 7.8729 0.005 1 948 . 122 LYS N N 120.0388 0.01 1 949 . 123 ASN C C 174.4610 0.01 1 950 . 123 ASN CA C 54.0538 0.01 1 951 . 123 ASN CB C 39.4840 0.01 1 952 . 123 ASN HA H 4.4933 0.005 1 953 . 123 ASN HB2 H 2.4460 0.005 1 954 . 123 ASN HB3 H 2.5406 0.005 1 955 . 123 ASN H H 7.5008 0.005 1 956 . 123 ASN N N 115.3109 0.01 1 957 . 124 GLY C C 174.2370 0.01 1 958 . 124 GLY CA C 46.0229 0.01 1 959 . 124 GLY HA3 H 3.7551 0.005 1 960 . 124 GLY H H 7.8037 0.005 1 961 . 124 GLY N N 107.4248 0.01 1 962 . 125 LEU CA C 53.2313 0.01 1 963 . 125 LEU CB C 36.4389 0.01 1 964 . 125 LEU CD1 C 25.4268 0.01 1 965 . 125 LEU CD2 C 21.4080 0.01 1 966 . 125 LEU CG C 26.2705 0.01 1 967 . 125 LEU HA H 3.9777 0.005 1 968 . 125 LEU HB2 H -0.0630 0.005 1 969 . 125 LEU HB3 H -0.0487 0.005 1 970 . 125 LEU HD1 H -0.2143 0.005 1 971 . 125 LEU HD2 H 0.0906 0.005 1 972 . 125 LEU HG H 0.8391 0.005 1 973 . 125 LEU H H 6.9634 0.005 1 974 . 125 LEU N N 120.9830 0.01 1 975 . 126 PRO C C 178.6370 0.01 1 976 . 126 PRO CA C 64.7919 0.01 1 977 . 126 PRO CB C 32.3574 0.01 1 978 . 126 PRO CG C 28.1130 0.01 1 979 . 126 PRO HA H 4.4120 0.005 1 980 . 126 PRO HB2 H 2.0782 0.005 1 981 . 126 PRO HB3 H 2.4470 0.005 1 982 . 126 PRO HD3 H 3.9560 0.005 1 983 . 126 PRO HG3 H 2.3460 0.005 1 984 . 127 THR C C 173.1900 0.01 1 985 . 127 THR CA C 60.2269 0.01 1 986 . 127 THR CB C 73.0780 0.01 1 987 . 127 THR CG2 C 22.2895 0.01 1 988 . 127 THR HA H 4.9472 0.005 1 989 . 127 THR HB H 4.1750 0.005 1 990 . 127 THR HG2 H 1.2923 0.005 1 991 . 127 THR H H 8.4362 0.005 1 992 . 127 THR N N 116.7526 0.01 1 993 . 128 LYS C C 173.2280 0.01 1 994 . 128 LYS CA C 55.0186 0.01 1 995 . 128 LYS CB C 35.2481 0.01 1 996 . 128 LYS CD C 28.6640 0.01 1 997 . 128 LYS CE C 42.0337 0.01 1 998 . 128 LYS CG C 24.0603 0.01 1 999 . 128 LYS HA H 4.3821 0.005 1 1000 . 128 LYS HB2 H 1.5006 0.005 1 1001 . 128 LYS HB3 H 1.5120 0.005 1 1002 . 128 LYS HD3 H 1.7191 0.005 1 1003 . 128 LYS HE3 H 3.0115 0.005 1 1004 . 128 LYS HG2 H 1.2433 0.005 1 1005 . 128 LYS HG3 H 1.3362 0.005 1 1006 . 128 LYS H H 8.7448 0.005 1 1007 . 128 LYS N N 121.0808 0.01 1 1008 . 129 ALA CA C 53.1701 0.01 1 1009 . 129 ALA CB C 20.7636 0.01 1 1010 . 129 ALA HA H 3.8622 0.005 1 1011 . 129 ALA HB H 1.1615 0.005 1 1012 . 129 ALA H H 7.7507 0.005 1 1013 . 129 ALA N N 129.8450 0.01 1 stop_ save_