data_6314 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment for cold-shock protein ribosome-binding factor A (RbfA) from Thermotoga maritima ; _BMRB_accession_number 6314 _BMRB_flat_file_name bmr6314.str _Entry_type original _Submission_date 2004-09-07 _Accession_date 2004-09-07 _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 Grimm S. Kaspar . 2 Wohnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 532 "13C chemical shifts" 380 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-08 original author . stop_ _Original_release_date 2005-02-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignments of the cold-shock protein ribosome-binding factor A (RbfA) from Thermotoga maritima ; _Citation_status published _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 Grimm S. Kaspar . 2 Wohnert Jens . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 73 _Page_last 74 _Year 2005 _Details . loop_ _Keyword RbfA stop_ save_ ################################## # Molecular system description # ################################## save_system_RbfA _Saveframe_category molecular_system _Mol_system_name RbfA _Abbreviation_common RbfA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RbfA $RbfA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'cold shock protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RbfA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ribosome binding factor A' _Abbreviation_common RbfA _Molecular_mass 14133 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MNPAYRKAMLESEIQKLLME ALQQLRDPRLKKDFVTFSRV ELSKDKRYADVYVSFLGTPE ERKETVEILNRAKGFFRTFI AKNLRLYVAPEIRFYEDKGI EASVKVHQLLVQLGYDPLKD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 PRO 4 ALA 5 TYR 6 ARG 7 LYS 8 ALA 9 MET 10 LEU 11 GLU 12 SER 13 GLU 14 ILE 15 GLN 16 LYS 17 LEU 18 LEU 19 MET 20 GLU 21 ALA 22 LEU 23 GLN 24 GLN 25 LEU 26 ARG 27 ASP 28 PRO 29 ARG 30 LEU 31 LYS 32 LYS 33 ASP 34 PHE 35 VAL 36 THR 37 PHE 38 SER 39 ARG 40 VAL 41 GLU 42 LEU 43 SER 44 LYS 45 ASP 46 LYS 47 ARG 48 TYR 49 ALA 50 ASP 51 VAL 52 TYR 53 VAL 54 SER 55 PHE 56 LEU 57 GLY 58 THR 59 PRO 60 GLU 61 GLU 62 ARG 63 LYS 64 GLU 65 THR 66 VAL 67 GLU 68 ILE 69 LEU 70 ASN 71 ARG 72 ALA 73 LYS 74 GLY 75 PHE 76 PHE 77 ARG 78 THR 79 PHE 80 ILE 81 ALA 82 LYS 83 ASN 84 LEU 85 ARG 86 LEU 87 TYR 88 VAL 89 ALA 90 PRO 91 GLU 92 ILE 93 ARG 94 PHE 95 TYR 96 GLU 97 ASP 98 LYS 99 GLY 100 ILE 101 GLU 102 ALA 103 SER 104 VAL 105 LYS 106 VAL 107 HIS 108 GLN 109 LEU 110 LEU 111 VAL 112 GLN 113 LEU 114 GLY 115 TYR 116 ASP 117 PRO 118 LEU 119 LYS 120 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KZF "Solution Nmr Structure Of The Thermotoga Maritima Protein Tm0855 A Putative Ribosome Binding Factor A" 87.50 106 100.00 100.00 9.89e-68 GB AAD35937 "ribosome binding factor A [Thermotoga maritima MSB8]" 100.00 131 100.00 100.00 4.73e-80 GB ABQ46101 "ribosome-binding factor A [Thermotoga petrophila RKU-1]" 100.00 131 99.17 100.00 1.25e-79 GB ACB08434 "ribosome-binding factor A [Thermotoga sp. RQ2]" 100.00 131 100.00 100.00 3.85e-80 GB ADA66180 "ribosome-binding factor A [Thermotoga naphthophila RKU-10]" 100.00 131 99.17 100.00 1.25e-79 GB AGL49782 "Ribosome-binding factor A [Thermotoga maritima MSB8]" 100.00 131 100.00 100.00 4.73e-80 REF NP_228664 "ribosome binding factor A [Thermotoga maritima MSB8]" 100.00 131 100.00 100.00 4.73e-80 REF WP_004080768 "MULTISPECIES: ribosome-binding factor A [Thermotoga]" 100.00 131 100.00 100.00 4.73e-80 REF WP_011942775 "MULTISPECIES: ribosome-binding factor A [Thermotoga]" 100.00 131 99.17 100.00 1.25e-79 REF WP_012310302 "ribosome-binding factor A [Thermotoga sp. RQ2]" 100.00 131 100.00 100.00 3.85e-80 REF WP_038053978 "ribosome-binding factor A [Thermotoga sp. Mc24]" 100.00 131 99.17 99.17 3.30e-79 SP A5IIS8 "RecName: Full=Ribosome-binding factor A [Thermotoga petrophila RKU-1]" 100.00 131 99.17 100.00 1.25e-79 SP B1LCH6 "RecName: Full=Ribosome-binding factor A [Thermotoga sp. RQ2]" 100.00 131 100.00 100.00 3.85e-80 SP Q9WZV9 "RecName: Full=Ribosome-binding factor A [Thermotoga maritima MSB8]" 100.00 131 100.00 100.00 4.73e-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 $RbfA 'Thermotoga maritima' 2336 Eubacteria . Thermotoga maritima 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 $RbfA 'recombinant technology' 'E. coli' Escherichia coli BL21 pUC19 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RbfA 1.0 mM 0.8 1.2 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600 _Details 'With cryo.' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 800 _Details 'With cryo.' save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_CC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.1 na temperature 316 1.5 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 . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_RbfA_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HNCA HNCACO HNCO HNCACB HBHA(CO)NH HCCH-TOCSY HCCH-COSY CC(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name RbfA _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 . 3 PRO CA C 62.341 0.2 1 2 . 3 PRO HA H 4.380 0.05 1 3 . 3 PRO C C 175.389 0.2 1 4 . 3 PRO HB2 H 2.354 0.05 1 5 . 3 PRO HB3 H 1.952 0.05 1 6 . 4 ALA H H 8.217 0.05 1 7 . 4 ALA N N 121.992 0.1 1 8 . 4 ALA CA C 51.631 0.2 1 9 . 4 ALA HA H 4.280 0.05 1 10 . 4 ALA C C 176.658 0.2 1 11 . 4 ALA CB C 16.652 0.2 1 12 . 4 ALA HB H 1.396 0.05 1 13 . 5 TYR H H 7.869 0.05 1 14 . 5 TYR N N 118.996 0.1 1 15 . 5 TYR CA C 56.599 0.2 1 16 . 5 TYR HA H 4.551 0.05 1 17 . 5 TYR C C 174.578 0.2 1 18 . 5 TYR CB C 36.460 0.2 1 19 . 5 TYR HB2 H 3.156 0.05 1 20 . 5 TYR HB3 H 3.083 0.05 1 21 . 6 ARG H H 7.963 0.05 1 22 . 6 ARG N N 121.153 0.1 1 23 . 6 ARG CA C 55.473 0.2 1 24 . 6 ARG CB C 28.378 0.2 1 25 . 7 LYS H H 8.104 0.05 1 26 . 7 LYS N N 121.998 0.1 1 27 . 7 LYS CA C 57.468 0.2 1 28 . 7 LYS HA H 4.000 0.05 1 29 . 7 LYS C C 174.871 0.2 1 30 . 7 LYS CB C 31.226 0.2 1 31 . 7 LYS HB2 H 1.887 0.05 2 32 . 7 LYS HG2 H 1.422 0.05 2 33 . 8 ALA H H 8.037 0.05 1 34 . 8 ALA N N 120.847 0.1 1 35 . 8 ALA CA C 52.076 0.2 1 36 . 8 ALA HA H 4.493 0.05 1 37 . 8 ALA C C 178.127 0.2 1 38 . 8 ALA CB C 16.453 0.2 1 39 . 8 ALA HB H 1.496 0.05 1 40 . 9 MET H H 7.981 0.05 1 41 . 9 MET N N 118.483 0.1 1 42 . 9 MET CA C 55.804 0.2 1 43 . 9 MET HA H 4.185 0.05 1 44 . 9 MET C C 175.224 0.2 1 45 . 9 MET CB C 30.431 0.2 1 46 . 9 MET HB2 H 1.938 0.05 1 47 . 9 MET HB3 H 1.852 0.05 1 48 . 9 MET HG2 H 1.705 0.05 2 49 . 9 MET HE H 3.265 0.05 1 50 . 10 LEU H H 8.112 0.05 1 51 . 10 LEU N N 121.973 0.1 1 52 . 10 LEU CA C 56.003 0.2 1 53 . 10 LEU HA H 4.173 0.05 1 54 . 10 LEU C C 177.058 0.2 1 55 . 10 LEU CB C 40.104 0.2 1 56 . 10 LEU HB2 H 1.688 0.05 1 57 . 10 LEU HB3 H 1.596 0.05 1 58 . 10 LEU HD1 H 0.843 0.05 4 59 . 10 LEU HD2 H 0.809 0.05 4 60 . 11 GLU H H 8.815 0.05 1 61 . 11 GLU N N 118.778 0.1 1 62 . 11 GLU CA C 59.117 0.2 1 63 . 11 GLU HA H 3.628 0.05 1 64 . 11 GLU C C 176.493 0.2 1 65 . 11 GLU CB C 26.788 0.2 1 66 . 11 GLU HB2 H 2.341 0.05 1 67 . 11 GLU HB3 H 2.093 0.05 1 68 . 11 GLU HG2 H 2.491 0.05 1 69 . 11 GLU HG3 H 2.161 0.05 1 70 . 12 SER H H 7.877 0.05 1 71 . 12 SER N N 113.292 0.1 1 72 . 12 SER CA C 59.562 0.2 1 73 . 12 SER HA H 4.410 0.05 1 74 . 12 SER C C 175.212 0.2 1 75 . 12 SER CB C 61.237 0.2 1 76 . 12 SER HB2 H 4.113 0.05 2 77 . 13 GLU H H 8.188 0.05 1 78 . 13 GLU N N 122.234 0.1 1 79 . 13 GLU CA C 57.129 0.2 1 80 . 13 GLU HA H 4.235 0.05 1 81 . 13 GLU C C 177.152 0.2 1 82 . 13 GLU CB C 26.986 0.2 1 83 . 13 GLU HB2 H 2.292 0.05 1 84 . 13 GLU HB3 H 2.135 0.05 1 85 . 13 GLU CG C 33.868 0.2 1 86 . 13 GLU HG2 H 2.521 0.05 1 87 . 13 GLU HG3 H 2.440 0.05 1 88 . 14 ILE H H 8.668 0.05 1 89 . 14 ILE N N 118.674 0.1 1 90 . 14 ILE CA C 64.483 0.2 1 91 . 14 ILE HA H 3.598 0.05 1 92 . 14 ILE C C 174.777 0.2 1 93 . 14 ILE CB C 35.334 0.2 1 94 . 14 ILE HB H 1.970 0.05 1 95 . 14 ILE CG2 C 21.992 0.2 1 96 . 14 ILE CG1 C 28.301 0.2 1 97 . 14 ILE HD1 H 0.664 0.05 1 98 . 14 ILE HG2 H 0.693 0.05 1 99 . 14 ILE HG12 H 0.825 0.05 2 100 . 15 GLN H H 8.280 0.05 1 101 . 15 GLN N N 119.822 0.1 1 102 . 15 GLN CA C 59.240 0.2 1 103 . 15 GLN HA H 3.676 0.05 1 104 . 15 GLN C C 175.295 0.2 1 105 . 15 GLN CB C 26.531 0.2 1 106 . 15 GLN HB2 H 2.600 0.05 1 107 . 15 GLN HB3 H 2.167 0.05 1 108 . 15 GLN CG C 31.641 0.2 1 109 . 15 GLN HG2 H 2.471 0.05 1 110 . 15 GLN HG3 H 2.374 0.05 1 111 . 16 LYS H H 7.698 0.05 1 112 . 16 LYS N N 117.345 0.1 1 113 . 16 LYS CA C 57.739 0.2 1 114 . 16 LYS HA H 4.161 0.05 1 115 . 16 LYS C C 177.975 0.2 1 116 . 16 LYS CB C 30.630 0.2 1 117 . 16 LYS HB2 H 2.067 0.05 2 118 . 16 LYS CG C 22.734 0.2 1 119 . 16 LYS HG2 H 1.740 0.05 1 120 . 16 LYS HG3 H 1.534 0.05 1 121 . 16 LYS HD2 H 1.784 0.05 4 122 . 16 LYS HE2 H 3.049 0.05 4 123 . 17 LEU H H 8.361 0.05 1 124 . 17 LEU N N 119.895 0.1 1 125 . 17 LEU CA C 55.861 0.2 1 126 . 17 LEU HA H 4.360 0.05 1 127 . 17 LEU C C 177.528 0.2 1 128 . 17 LEU CB C 41.107 0.2 1 129 . 17 LEU HB2 H 2.164 0.05 1 130 . 17 LEU HB3 H 1.516 0.05 1 131 . 17 LEU CD1 C 21.435 0.2 1 132 . 17 LEU HD1 H 1.021 0.05 1 133 . 17 LEU HD2 H 0.969 0.05 1 134 . 18 LEU H H 8.901 0.05 1 135 . 18 LEU N N 119.118 0.1 1 136 . 18 LEU CA C 56.467 0.2 1 137 . 18 LEU HA H 4.065 0.05 1 138 . 18 LEU C C 177.234 0.2 1 139 . 18 LEU CB C 39.716 0.2 1 140 . 18 LEU HB2 H 1.857 0.05 1 141 . 18 LEU HB3 H 0.873 0.05 1 142 . 18 LEU HD1 H 0.639 0.05 1 143 . 18 LEU HD2 H 0.380 0.05 1 144 . 18 LEU HG H 1.936 0.05 1 145 . 19 MET H H 7.669 0.05 1 146 . 19 MET N N 116.956 0.1 1 147 . 19 MET CA C 56.136 0.2 1 148 . 19 MET HA H 4.594 0.05 1 149 . 19 MET C C 176.964 0.2 1 150 . 19 MET CB C 29.247 0.2 1 151 . 19 MET HB2 H 2.535 0.05 1 152 . 19 MET HB3 H 2.331 0.05 1 153 . 19 MET HG2 H 2.983 0.05 1 154 . 19 MET HG3 H 2.917 0.05 1 155 . 20 GLU H H 7.731 0.05 1 156 . 20 GLU N N 119.834 0.1 1 157 . 20 GLU CA C 57.256 0.2 1 158 . 20 GLU HA H 4.180 0.05 1 159 . 20 GLU C C 177.328 0.2 1 160 . 20 GLU CB C 26.986 0.2 1 161 . 20 GLU HB2 H 2.443 0.05 1 162 . 20 GLU HB3 H 2.304 0.05 1 163 . 20 GLU CG C 33.682 0.2 1 164 . 20 GLU HG2 H 2.643 0.05 1 165 . 20 GLU HG3 H 2.085 0.05 1 166 . 21 ALA H H 8.440 0.05 1 167 . 21 ALA N N 123.127 0.1 1 168 . 21 ALA CA C 53.083 0.2 1 169 . 21 ALA HA H 3.015 0.05 1 170 . 21 ALA C C 177.481 0.2 1 171 . 21 ALA CB C 16.055 0.2 1 172 . 21 ALA HB H 0.886 0.05 1 173 . 22 LEU H H 8.404 0.05 1 174 . 22 LEU N N 117.340 0.1 1 175 . 22 LEU CA C 56.015 0.2 1 176 . 22 LEU HA H 4.098 0.05 1 177 . 22 LEU C C 176.282 0.2 1 178 . 22 LEU CB C 40.309 0.2 1 179 . 22 LEU HB2 H 2.357 0.05 1 180 . 22 LEU HB3 H 2.033 0.05 1 181 . 22 LEU CG C 24.961 0.2 1 182 . 22 LEU CD1 C 22.920 0.2 1 183 . 22 LEU HD1 H 1.136 0.05 2 184 . 22 LEU CD2 C 24.033 0.2 1 185 . 22 LEU HD2 H 0.983 0.05 2 186 . 22 LEU HG H 1.752 0.05 1 187 . 23 GLN H H 7.343 0.05 1 188 . 23 GLN N N 112.793 0.1 1 189 . 23 GLN CA C 55.963 0.2 1 190 . 23 GLN HA H 3.953 0.05 1 191 . 23 GLN C C 175.530 0.2 1 192 . 23 GLN CB C 25.869 0.2 1 193 . 23 GLN HB2 H 2.344 0.05 1 194 . 23 GLN HB3 H 2.226 0.05 1 195 . 23 GLN CG C 31.270 0.2 1 196 . 23 GLN HG2 H 2.728 0.05 1 197 . 23 GLN HG3 H 2.630 0.05 1 198 . 24 GLN H H 7.534 0.05 1 199 . 24 GLN N N 114.908 0.1 1 200 . 24 GLN CA C 54.047 0.2 1 201 . 24 GLN HA H 4.227 0.05 1 202 . 24 GLN C C 174.002 0.2 1 203 . 24 GLN CB C 27.185 0.2 1 204 . 24 GLN HB2 H 2.418 0.05 1 205 . 24 GLN HB3 H 2.050 0.05 1 206 . 24 GLN CG C 31.827 0.2 1 207 . 24 GLN HG2 H 2.574 0.05 1 208 . 24 GLN HG3 H 2.479 0.05 1 209 . 25 LEU H H 7.246 0.05 1 210 . 25 LEU N N 121.421 0.1 1 211 . 25 LEU CA C 53.665 0.2 1 212 . 25 LEU HA H 3.662 0.05 1 213 . 25 LEU C C 174.531 0.2 1 214 . 25 LEU CB C 39.914 0.2 1 215 . 25 LEU HB2 H 1.626 0.05 1 216 . 25 LEU HB3 H 1.294 0.05 1 217 . 25 LEU CD1 C 22.920 0.2 1 218 . 25 LEU HD1 H 0.598 0.05 2 219 . 25 LEU CD2 C 21.621 0.2 1 220 . 25 LEU HD2 H 0.439 0.05 2 221 . 26 ARG H H 8.280 0.05 1 222 . 26 ARG N N 124.476 0.1 1 223 . 26 ARG CA C 53.287 0.2 1 224 . 26 ARG HA H 4.366 0.05 1 225 . 26 ARG C C 173.379 0.2 1 226 . 26 ARG CB C 27.384 0.2 1 227 . 26 ARG HB2 H 1.820 0.05 1 228 . 26 ARG HB3 H 1.675 0.05 1 229 . 27 ASP H H 7.619 0.05 1 230 . 27 ASP N N 122.425 0.1 1 231 . 27 ASP CA C 50.173 0.2 1 232 . 28 PRO CA C 62.209 0.2 1 233 . 28 PRO HA H 4.476 0.05 1 234 . 28 PRO C C 175.330 0.2 1 235 . 28 PRO CB C 30.157 0.2 1 236 . 28 PRO HB2 H 2.366 0.05 1 237 . 28 PRO HB3 H 2.025 0.05 1 238 . 29 ARG H H 8.551 0.05 1 239 . 29 ARG N N 116.992 0.1 1 240 . 29 ARG CA C 54.739 0.2 1 241 . 29 ARG HA H 4.177 0.05 1 242 . 29 ARG C C 174.824 0.2 1 243 . 29 ARG CB C 28.775 0.2 1 244 . 29 ARG HB2 H 1.839 0.05 1 245 . 29 ARG HB3 H 1.689 0.05 1 246 . 29 ARG HG2 H 1.654 0.05 2 247 . 29 ARG HD2 H 3.238 0.05 4 248 . 29 ARG HD3 H 3.159 0.05 4 249 . 30 LEU H H 7.469 0.05 1 250 . 30 LEU N N 118.723 0.1 1 251 . 30 LEU CA C 51.998 0.2 1 252 . 30 LEU HA H 4.383 0.05 1 253 . 30 LEU C C 174.260 0.2 1 254 . 30 LEU CB C 41.702 0.2 1 255 . 30 LEU HB2 H 1.675 0.05 1 256 . 30 LEU HB3 H 1.487 0.05 1 257 . 30 LEU CD2 C 24.219 0.2 1 258 . 30 LEU HG H 1.434 0.05 1 259 . 30 LEU HD1 H 0.867 0.05 2 260 . 31 LYS H H 8.994 0.05 1 261 . 31 LYS N N 128.537 0.1 1 262 . 31 LYS CA C 52.818 0.2 1 263 . 31 LYS HA H 4.562 0.05 1 264 . 31 LYS C C 175.036 0.2 1 265 . 31 LYS CB C 28.444 0.2 1 266 . 31 LYS HB2 H 2.027 0.05 1 267 . 31 LYS HB3 H 1.797 0.05 1 268 . 31 LYS HG2 H 1.373 0.05 4 269 . 31 LYS HD2 H 1.549 0.05 4 270 . 32 LYS H H 7.837 0.05 1 271 . 32 LYS N N 120.518 0.1 1 272 . 32 LYS CA C 58.702 0.2 1 273 . 32 LYS HA H 3.668 0.05 1 274 . 32 LYS C C 175.424 0.2 1 275 . 32 LYS CB C 30.763 0.2 1 276 . 32 LYS HB2 H 1.832 0.05 1 277 . 32 LYS HB3 H 1.778 0.05 1 278 . 32 LYS HG2 H 1.272 0.05 4 279 . 32 LYS HD2 H 1.528 0.05 4 280 . 33 ASP H H 8.567 0.05 1 281 . 33 ASP N N 115.001 0.1 1 282 . 33 ASP CA C 53.752 0.2 1 283 . 33 ASP HA H 4.352 0.05 1 284 . 33 ASP C C 174.178 0.2 1 285 . 33 ASP CB C 37.189 0.2 1 286 . 33 ASP HB2 H 2.481 0.05 1 287 . 33 ASP HB3 H 2.095 0.05 1 288 . 34 PHE H H 7.572 0.05 1 289 . 34 PHE N N 115.970 0.1 1 290 . 34 PHE CA C 53.344 0.2 1 291 . 34 PHE HA H 4.630 0.05 1 292 . 34 PHE C C 172.991 0.2 1 293 . 34 PHE CB C 37.122 0.2 1 294 . 34 PHE HB2 H 2.713 0.05 1 295 . 34 PHE HB3 H 2.656 0.05 1 296 . 35 VAL H H 7.269 0.05 1 297 . 35 VAL N N 121.787 0.1 1 298 . 35 VAL CA C 60.712 0.2 1 299 . 35 VAL HA H 4.324 0.05 1 300 . 35 VAL C C 172.485 0.2 1 301 . 35 VAL CB C 31.172 0.2 1 302 . 35 VAL HB H 2.040 0.05 1 303 . 35 VAL CG1 C 21.064 0.2 1 304 . 35 VAL HG1 H 1.085 0.05 2 305 . 35 VAL CG2 C 19.951 0.2 1 306 . 35 VAL HG2 H 0.412 0.05 2 307 . 36 THR H H 8.332 0.05 1 308 . 36 THR N N 119.850 0.1 1 309 . 36 THR CA C 59.387 0.2 1 310 . 36 THR HA H 4.230 0.05 1 311 . 36 THR C C 170.899 0.2 1 312 . 36 THR CB C 69.796 0.2 1 313 . 36 THR HB H 3.922 0.05 1 314 . 36 THR CG2 C 19.394 0.2 1 315 . 36 THR HG2 H 1.073 0.05 1 316 . 37 PHE H H 8.505 0.05 1 317 . 37 PHE N N 125.429 0.1 1 318 . 37 PHE CA C 53.046 0.2 1 319 . 37 PHE HA H 5.614 0.05 1 320 . 37 PHE C C 173.003 0.2 1 321 . 37 PHE CB C 34.804 0.2 1 322 . 37 PHE HB2 H 3.090 0.05 1 323 . 37 PHE HB3 H 2.850 0.05 1 324 . 38 SER H H 8.753 0.05 1 325 . 38 SER N N 121.549 0.1 1 326 . 38 SER CA C 58.220 0.2 1 327 . 38 SER HA H 4.211 0.05 1 328 . 38 SER C C 173.261 0.2 1 329 . 38 SER CB C 61.767 0.2 1 330 . 38 SER HB2 H 3.884 0.05 1 331 . 38 SER HB3 H 3.779 0.05 1 332 . 39 ARG H H 7.498 0.05 1 333 . 39 ARG N N 116.622 0.1 1 334 . 39 ARG CA C 54.175 0.2 1 335 . 39 ARG HA H 4.632 0.05 1 336 . 39 ARG C C 171.498 0.2 1 337 . 39 ARG CB C 31.491 0.2 1 338 . 39 ARG HB2 H 1.851 0.05 2 339 . 39 ARG HG2 H 1.503 0.05 4 340 . 39 ARG HD2 H 2.938 0.05 4 341 . 40 VAL H H 8.581 0.05 1 342 . 40 VAL N N 123.681 0.1 1 343 . 40 VAL CA C 59.295 0.2 1 344 . 40 VAL HA H 4.906 0.05 1 345 . 40 VAL C C 172.097 0.2 1 346 . 40 VAL CB C 32.499 0.2 1 347 . 40 VAL HB H 1.977 0.05 1 348 . 40 VAL CG1 C 19.023 0.2 1 349 . 40 VAL HG1 H 0.860 0.05 2 350 . 40 VAL CG2 C 18.837 0.2 1 351 . 40 VAL HG2 H 0.753 0.05 2 352 . 41 GLU H H 9.430 0.05 1 353 . 41 GLU N N 126.271 0.1 1 354 . 41 GLU CA C 51.998 0.2 1 355 . 41 GLU HA H 4.893 0.05 1 356 . 41 GLU C C 174.284 0.2 1 357 . 41 GLU CB C 30.100 0.2 1 358 . 41 GLU HB2 H 2.128 0.05 1 359 . 41 GLU HB3 H 1.985 0.05 1 360 . 41 GLU CG C 33.868 0.2 1 361 . 41 GLU HG2 H 2.230 0.05 2 362 . 42 LEU H H 9.922 0.05 1 363 . 42 LEU N N 129.499 0.1 1 364 . 42 LEU CA C 52.340 0.2 1 365 . 42 LEU HA H 4.994 0.05 1 366 . 42 LEU C C 175.201 0.2 1 367 . 42 LEU CB C 42.025 0.2 1 368 . 42 LEU HB2 H 1.768 0.05 1 369 . 42 LEU HB3 H 1.599 0.05 1 370 . 42 LEU CD1 C 23.105 0.2 1 371 . 42 LEU HD1 H 0.861 0.05 2 372 . 42 LEU CD2 C 22.920 0.2 1 373 . 42 LEU HD2 H 0.835 0.05 2 374 . 43 SER H H 8.878 0.05 1 375 . 43 SER N N 119.474 0.1 1 376 . 43 SER CA C 56.782 0.2 1 377 . 43 SER HA H 4.368 0.05 1 378 . 43 SER C C 175.118 0.2 1 379 . 43 SER CB C 62.043 0.2 1 380 . 43 SER HB2 H 4.259 0.05 1 381 . 43 SER HB3 H 3.685 0.05 1 382 . 44 LYS H H 8.927 0.05 1 383 . 44 LYS N N 123.104 0.1 1 384 . 44 LYS CA C 57.894 0.2 1 385 . 44 LYS HA H 4.053 0.05 1 386 . 44 LYS C C 175.447 0.2 1 387 . 44 LYS CB C 30.034 0.2 1 388 . 44 LYS HB2 H 1.918 0.05 2 389 . 44 LYS HG2 H 1.585 0.05 1 390 . 44 LYS HG3 H 1.540 0.05 1 391 . 44 LYS HD2 H 1.756 0.05 4 392 . 44 LYS HE2 H 3.058 0.05 4 393 . 45 ASP H H 7.879 0.05 1 394 . 45 ASP N N 114.488 0.1 1 395 . 45 ASP CA C 51.031 0.2 1 396 . 45 ASP HA H 4.504 0.05 1 397 . 45 ASP C C 173.814 0.2 1 398 . 45 ASP CB C 38.315 0.2 1 399 . 45 ASP HB2 H 3.083 0.05 1 400 . 45 ASP HB3 H 2.630 0.05 1 401 . 46 LYS H H 8.021 0.05 1 402 . 46 LYS N N 113.387 0.1 1 403 . 46 LYS CA C 56.362 0.2 1 404 . 46 LYS HA H 3.579 0.05 1 405 . 46 LYS C C 172.744 0.2 1 406 . 46 LYS CB C 27.516 0.2 1 407 . 46 LYS HB2 H 2.101 0.05 1 408 . 46 LYS HB3 H 1.929 0.05 1 409 . 46 LYS HG2 H 1.417 0.05 4 410 . 46 LYS HG3 H 1.302 0.05 4 411 . 46 LYS HD2 H 1.675 0.05 4 412 . 46 LYS HD3 H 1.590 0.05 4 413 . 47 ARG H H 7.584 0.05 1 414 . 47 ARG N N 116.162 0.1 1 415 . 47 ARG CA C 56.070 0.2 1 416 . 47 ARG HA H 3.918 0.05 1 417 . 47 ARG C C 174.542 0.2 1 418 . 47 ARG HB2 H 1.610 0.05 1 419 . 47 ARG HB3 H 1.386 0.05 1 420 . 47 ARG HG2 H 1.255 0.05 2 421 . 47 ARG HD2 H 3.087 0.05 2 422 . 48 TYR H H 7.971 0.05 1 423 . 48 TYR N N 115.248 0.1 1 424 . 48 TYR CA C 54.431 0.2 1 425 . 48 TYR HA H 5.339 0.05 1 426 . 48 TYR C C 171.357 0.2 1 427 . 48 TYR CB C 39.971 0.2 1 428 . 48 TYR HB2 H 2.931 0.05 1 429 . 48 TYR HB3 H 2.623 0.05 1 430 . 49 ALA H H 9.035 0.05 1 431 . 49 ALA N N 123.119 0.1 1 432 . 49 ALA CA C 48.479 0.2 1 433 . 49 ALA HA H 4.911 0.05 1 434 . 49 ALA C C 171.745 0.2 1 435 . 49 ALA CB C 18.109 0.2 1 436 . 49 ALA HB H 0.937 0.05 1 437 . 50 ASP H H 8.698 0.05 1 438 . 50 ASP N N 124.531 0.1 1 439 . 50 ASP CA C 51.264 0.2 1 440 . 50 ASP HA H 5.224 0.05 1 441 . 50 ASP C C 172.532 0.2 1 442 . 50 ASP CB C 39.839 0.2 1 443 . 50 ASP HB2 H 2.892 0.05 1 444 . 50 ASP HB3 H 2.335 0.05 1 445 . 51 VAL H H 9.076 0.05 1 446 . 51 VAL N N 124.285 0.1 1 447 . 51 VAL CA C 59.240 0.2 1 448 . 51 VAL HA H 4.574 0.05 1 449 . 51 VAL C C 172.156 0.2 1 450 . 51 VAL CB C 30.642 0.2 1 451 . 51 VAL HB H 1.534 0.05 1 452 . 51 VAL HG1 H 0.674 0.05 2 453 . 51 VAL CG2 C 18.837 0.2 1 454 . 51 VAL HG2 H 0.361 0.05 2 455 . 52 TYR H H 8.821 0.05 1 456 . 52 TYR N N 127.064 0.1 1 457 . 52 TYR CA C 56.295 0.2 1 458 . 52 TYR HA H 4.974 0.05 1 459 . 52 TYR C C 173.567 0.2 1 460 . 52 TYR CB C 37.454 0.2 1 461 . 52 TYR HB2 H 2.906 0.05 1 462 . 52 TYR HB3 H 2.658 0.05 1 463 . 53 VAL H H 9.099 0.05 1 464 . 53 VAL N N 122.497 0.1 1 465 . 53 VAL CA C 60.285 0.2 1 466 . 53 VAL HA H 4.810 0.05 1 467 . 53 VAL C C 173.661 0.2 1 468 . 53 VAL CB C 31.768 0.2 1 469 . 53 VAL HB H 2.084 0.05 1 470 . 53 VAL CG1 C 20.693 0.2 1 471 . 53 VAL HG1 H 1.218 0.05 2 472 . 53 VAL CG2 C 19.208 0.2 1 473 . 53 VAL HG2 H 0.866 0.05 2 474 . 54 SER H H 9.360 0.05 1 475 . 54 SER N N 124.587 0.1 1 476 . 54 SER CA C 55.036 0.2 1 477 . 54 SER HA H 5.063 0.05 1 478 . 54 SER C C 170.793 0.2 1 479 . 54 SER CB C 62.545 0.2 1 480 . 54 SER HB2 H 3.860 0.05 2 481 . 55 PHE H H 8.615 0.05 1 482 . 55 PHE N N 124.348 0.1 1 483 . 55 PHE CA C 54.791 0.2 1 484 . 55 PHE HA H 5.455 0.05 1 485 . 55 PHE C C 172.344 0.2 1 486 . 55 PHE CB C 42.426 0.2 1 487 . 55 PHE HB2 H 2.833 0.05 1 488 . 55 PHE HB3 H 2.734 0.05 1 489 . 56 LEU H H 7.471 0.05 1 490 . 56 LEU N N 129.817 0.1 1 491 . 56 LEU CA C 51.834 0.2 1 492 . 56 LEU HA H 4.351 0.05 1 493 . 56 LEU C C 171.439 0.2 1 494 . 56 LEU CB C 38.255 0.2 1 495 . 56 LEU HB2 H 1.360 0.05 1 496 . 56 LEU HB3 H 1.123 0.05 1 497 . 56 LEU CD1 C 22.363 0.2 1 498 . 56 LEU HD1 H 0.775 0.05 2 499 . 56 LEU CD2 C 21.806 0.2 1 500 . 56 LEU HD2 H 0.686 0.05 2 501 . 56 LEU HG H 1.412 0.05 1 502 . 57 GLY H H 7.115 0.05 1 503 . 57 GLY N N 109.294 0.1 1 504 . 57 GLY CA C 42.687 0.2 1 505 . 57 GLY HA2 H 4.225 0.05 1 506 . 57 GLY HA3 H 4.151 0.05 1 507 . 57 GLY C C 171.298 0.2 1 508 . 58 THR H H 8.860 0.05 1 509 . 58 THR N N 113.130 0.05 1 510 . 58 THR CA C 58.852 0.2 1 511 . 58 THR HA H 4.730 0.05 1 512 . 58 THR CB C 66.650 0.2 1 513 . 58 THR HB H 4.876 0.05 1 514 . 58 THR CG2 C 19.951 0.2 1 515 . 58 THR HG2 H 1.447 0.05 1 516 . 59 PRO CA C 63.895 0.2 1 517 . 59 PRO HA H 4.278 0.05 1 518 . 59 PRO C C 177.610 0.2 1 519 . 59 PRO CB C 29.971 0.2 1 520 . 59 PRO HB2 H 2.494 0.05 1 521 . 59 PRO HB3 H 2.031 0.05 1 522 . 60 GLU H H 8.650 0.05 1 523 . 60 GLU N N 117.903 0.1 1 524 . 60 GLU CA C 58.223 0.2 1 525 . 60 GLU HA H 4.056 0.05 1 526 . 60 GLU C C 177.046 0.2 1 527 . 60 GLU CB C 26.456 0.2 1 528 . 60 GLU HB2 H 2.124 0.05 1 529 . 60 GLU HB3 H 1.950 0.05 1 530 . 60 GLU CG C 34.610 0.2 1 531 . 60 GLU HG2 H 2.507 0.05 1 532 . 60 GLU HG3 H 2.327 0.05 1 533 . 61 GLU H H 7.765 0.05 1 534 . 61 GLU N N 120.400 0.1 1 535 . 61 GLU CA C 56.751 0.2 1 536 . 61 GLU HA H 4.005 0.05 1 537 . 61 GLU C C 178.057 0.2 1 538 . 61 GLU CB C 28.113 0.2 1 539 . 61 GLU HB2 H 2.283 0.05 1 540 . 61 GLU HB3 H 1.901 0.05 1 541 . 61 GLU HG2 H 2.414 0.05 2 542 . 62 ARG H H 8.558 0.05 1 543 . 62 ARG N N 124.095 0.1 1 544 . 62 ARG CA C 58.322 0.2 1 545 . 62 ARG HA H 3.915 0.05 1 546 . 62 ARG C C 175.800 0.2 1 547 . 62 ARG CB C 27.980 0.2 1 548 . 62 ARG HB2 H 3.162 0.05 2 549 . 63 LYS H H 7.855 0.05 1 550 . 63 LYS N N 119.508 0.1 1 551 . 63 LYS CA C 58.200 0.2 1 552 . 63 LYS HA H 3.760 0.05 1 553 . 63 LYS C C 177.234 0.2 1 554 . 63 LYS CB C 30.365 0.2 1 555 . 63 LYS HB2 H 1.984 0.05 1 556 . 63 LYS HB3 H 1.928 0.05 1 557 . 63 LYS CG C 22.549 0.2 1 558 . 63 LYS HG2 H 1.533 0.05 1 559 . 63 LYS HG3 H 1.389 0.05 1 560 . 63 LYS CD C 27.188 0.2 1 561 . 63 LYS HD2 H 1.752 0.05 2 562 . 64 GLU H H 7.814 0.05 1 563 . 64 GLU N N 118.841 0.1 1 564 . 64 GLU CA C 56.990 0.2 1 565 . 64 GLU HA H 4.020 0.05 1 566 . 64 GLU C C 176.059 0.2 1 567 . 64 GLU CB C 26.854 0.2 1 568 . 64 GLU HB2 H 2.033 0.05 1 569 . 64 GLU HB3 H 1.975 0.05 1 570 . 64 GLU HG2 H 2.339 0.05 1 571 . 64 GLU HG3 H 2.226 0.05 1 572 . 67 GLU H H 7.748 0.05 1 573 . 67 GLU N N 120.180 0.1 1 574 . 67 GLU CA C 57.982 0.2 1 575 . 67 GLU HA H 4.163 0.05 1 576 . 67 GLU C C 177.446 0.2 1 577 . 67 GLU CB C 26.655 0.2 1 578 . 67 GLU HB2 H 2.215 0.05 1 579 . 67 GLU HB3 H 2.120 0.05 1 580 . 67 GLU HG2 H 2.444 0.05 1 581 . 67 GLU HG3 H 2.306 0.05 1 582 . 68 ILE H H 8.101 0.05 1 583 . 68 ILE N N 120.725 0.1 1 584 . 68 ILE CA C 63.988 0.2 1 585 . 68 ILE HA H 3.497 0.05 1 586 . 68 ILE C C 177.022 0.2 1 587 . 68 ILE CB C 35.941 0.2 1 588 . 68 ILE HB H 1.901 0.05 1 589 . 68 ILE CG2 C 19.023 0.2 1 590 . 68 ILE HG2 H 0.865 0.05 1 591 . 68 ILE CG1 C 27.002 0.2 1 592 . 68 ILE HG12 H 0.930 0.05 2 593 . 68 ILE CD1 C 12.175 0.2 1 594 . 68 ILE HD1 H 0.666 0.05 1 595 . 69 LEU H H 8.023 0.05 1 596 . 69 LEU N N 119.797 0.1 1 597 . 69 LEU CA C 56.403 0.2 1 598 . 69 LEU HA H 3.752 0.05 1 599 . 69 LEU C C 176.458 0.2 1 600 . 69 LEU CB C 36.930 0.2 1 601 . 69 LEU HB2 H 1.066 0.05 1 602 . 69 LEU HB3 H -0.470 0.05 1 603 . 69 LEU CD1 C 20.879 0.2 1 604 . 69 LEU HD1 H 0.609 0.05 2 605 . 69 LEU CD2 C 25.518 0.2 1 606 . 69 LEU HD2 H 0.456 0.05 2 607 . 69 LEU HG H 1.712 0.05 1 608 . 70 ASN H H 8.248 0.05 1 609 . 70 ASN N N 114.554 0.1 1 610 . 70 ASN CA C 54.850 0.2 1 611 . 70 ASN HA H 4.930 0.05 1 612 . 70 ASN C C 178.210 0.2 1 613 . 70 ASN HB2 H 2.902 0.05 1 614 . 70 ASN HB3 H 2.804 0.05 1 615 . 71 ARG H H 8.229 0.05 1 616 . 71 ARG N N 121.809 0.1 1 617 . 71 ARG CA C 57.450 0.2 1 618 . 71 ARG HA H 4.300 0.05 1 619 . 71 ARG C C 175.471 0.2 1 620 . 71 ARG CB C 27.683 0.2 1 621 . 71 ARG HB2 H 2.073 0.05 2 622 . 71 ARG HG2 H 1.996 0.05 4 623 . 71 ARG HG3 H 1.788 0.05 4 624 . 71 ARG HD2 H 3.332 0.05 4 625 . 71 ARG HD3 H 3.238 0.05 4 626 . 72 ALA H H 7.663 0.05 1 627 . 72 ALA N N 121.664 0.1 1 628 . 72 ALA CA C 49.423 0.2 1 629 . 72 ALA HA H 4.950 0.05 1 630 . 72 ALA C C 176.682 0.2 1 631 . 72 ALA CB C 17.049 0.2 1 632 . 72 ALA HB H 1.649 0.05 1 633 . 73 LYS H H 7.704 0.05 1 634 . 73 LYS N N 119.460 0.1 1 635 . 73 LYS CA C 59.570 0.2 1 636 . 73 LYS HA H 4.571 0.05 1 637 . 73 LYS C C 176.811 0.2 1 638 . 73 LYS CB C 29.173 0.2 1 639 . 73 LYS HB2 H 2.526 0.05 1 640 . 73 LYS HB3 H 2.458 0.05 1 641 . 73 LYS HG2 H 1.618 0.05 2 642 . 73 LYS HD2 H 1.995 0.05 2 643 . 73 LYS HE2 H 2.117 0.05 2 644 . 74 GLY H H 9.291 0.05 1 645 . 74 GLY N N 111.848 0.1 1 646 . 74 GLY CA C 45.171 0.2 1 647 . 74 GLY HA2 H 4.086 0.05 1 648 . 74 GLY HA3 H 4.046 0.05 1 649 . 74 GLY C C 174.225 0.2 1 650 . 75 PHE H H 7.822 0.05 1 651 . 75 PHE N N 124.720 0.1 1 652 . 75 PHE CA C 58.974 0.2 1 653 . 75 PHE HA H 4.391 0.05 1 654 . 75 PHE C C 175.941 0.2 1 655 . 75 PHE CB C 36.394 0.2 1 656 . 75 PHE HB2 H 3.331 0.05 1 657 . 75 PHE HB3 H 3.183 0.05 1 658 . 76 PHE H H 7.756 0.05 1 659 . 76 PHE N N 116.613 0.1 1 660 . 76 PHE CA C 60.935 0.2 1 661 . 76 PHE HA H 3.799 0.05 1 662 . 76 PHE C C 175.095 0.2 1 663 . 76 PHE CB C 37.255 0.2 1 664 . 76 PHE HB2 H 3.136 0.05 1 665 . 76 PHE HB3 H 2.967 0.05 1 666 . 77 ARG H H 8.381 0.05 1 667 . 77 ARG N N 119.141 0.1 1 668 . 77 ARG CA C 58.818 0.2 1 669 . 77 ARG HA H 3.878 0.05 1 670 . 77 ARG C C 176.094 0.2 1 671 . 77 ARG CB C 28.378 0.2 1 672 . 77 ARG HB2 H 2.237 0.05 1 673 . 77 ARG HB3 H 2.054 0.05 1 674 . 77 ARG HG2 H 1.875 0.05 4 675 . 77 ARG HG3 H 1.631 0.05 4 676 . 77 ARG HD2 H 3.291 0.05 4 677 . 77 ARG HD3 H 3.229 0.05 4 678 . 78 THR H H 8.127 0.05 1 679 . 78 THR N N 114.725 0.1 1 680 . 78 THR CA C 64.493 0.2 1 681 . 78 THR HA H 3.931 0.05 1 682 . 78 THR C C 173.614 0.2 1 683 . 78 THR CB C 66.888 0.2 1 684 . 78 THR HB H 4.213 0.05 1 685 . 78 THR CG2 C 19.765 0.2 1 686 . 78 THR HG2 H 1.269 0.05 1 687 . 79 PHE H H 7.959 0.05 1 688 . 79 PHE N N 122.604 0.1 1 689 . 79 PHE CA C 60.317 0.2 1 690 . 79 PHE HA H 3.855 0.05 1 691 . 79 PHE C C 177.093 0.2 1 692 . 79 PHE CB C 37.586 0.2 1 693 . 79 PHE HB2 H 2.892 0.05 1 694 . 79 PHE HB3 H 2.578 0.05 1 695 . 80 ILE H H 8.271 0.05 1 696 . 80 ILE N N 118.340 0.1 1 697 . 80 ILE CA C 62.857 0.2 1 698 . 80 ILE HA H 3.770 0.05 1 699 . 80 ILE C C 175.083 0.2 1 700 . 80 ILE CB C 34.946 0.2 1 701 . 80 ILE HB H 2.157 0.05 1 702 . 80 ILE CG2 C 19.023 0.2 1 703 . 80 ILE HG2 H 0.954 0.05 1 704 . 80 ILE CG1 C 27.002 0.2 1 705 . 80 ILE HG12 H 1.759 0.05 1 706 . 80 ILE HG13 H 1.594 0.05 1 707 . 80 ILE CD1 C 11.619 0.2 1 708 . 80 ILE HD1 H 0.911 0.05 1 709 . 81 ALA H H 8.405 0.05 1 710 . 81 ALA N N 121.867 0.1 1 711 . 81 ALA CA C 53.585 0.2 1 712 . 81 ALA HA H 4.020 0.05 1 713 . 81 ALA C C 178.045 0.2 1 714 . 81 ALA CB C 16.254 0.2 1 715 . 81 ALA HB H 1.506 0.05 1 716 . 82 LYS H H 7.925 0.05 1 717 . 82 LYS N N 114.127 0.1 1 718 . 82 LYS CA C 56.380 0.2 1 719 . 82 LYS HA H 4.071 0.05 1 720 . 82 LYS C C 176.294 0.2 1 721 . 82 LYS CB C 30.564 0.2 1 722 . 82 LYS HB2 H 1.753 0.05 1 723 . 82 LYS HB3 H 1.680 0.05 1 724 . 82 LYS HG2 H 1.441 0.05 1 725 . 82 LYS HG3 H 1.371 0.05 1 726 . 82 LYS HD2 H 1.565 0.05 4 727 . 82 LYS HE2 H 2.882 0.05 4 728 . 83 ASN H H 7.403 0.05 1 729 . 83 ASN N N 115.199 0.1 1 730 . 83 ASN CA C 53.859 0.2 1 731 . 83 ASN HA H 4.538 0.05 1 732 . 83 ASN C C 173.132 0.2 1 733 . 83 ASN CB C 39.706 0.2 1 734 . 83 ASN HB2 H 2.555 0.05 1 735 . 83 ASN HB3 H 2.384 0.05 1 736 . 84 LEU H H 8.128 0.05 1 737 . 84 LEU N N 119.529 0.1 1 738 . 84 LEU CA C 52.686 0.2 1 739 . 84 LEU HA H 4.510 0.05 1 740 . 84 LEU C C 173.720 0.2 1 741 . 84 LEU CB C 40.633 0.2 1 742 . 84 LEU HB2 H 1.627 0.05 2 743 . 84 LEU HG H 1.294 0.05 1 744 . 84 LEU CD1 C 23.291 0.2 1 745 . 84 LEU HD1 H 0.812 0.05 2 746 . 84 LEU HD2 H 0.792 0.05 2 747 . 85 ARG H H 7.810 0.05 1 748 . 85 ARG N N 118.487 0.1 1 749 . 85 ARG CA C 54.886 0.2 1 750 . 85 ARG HA H 4.055 0.05 1 751 . 85 ARG C C 173.919 0.2 1 752 . 85 ARG CB C 25.860 0.2 1 753 . 85 ARG HB2 H 1.879 0.05 2 754 . 85 ARG HG2 H 1.575 0.05 4 755 . 85 ARG HD2 H 3.204 0.05 4 756 . 86 LEU H H 7.884 0.05 . 757 . 86 LEU N N 118.141 0.1 1 758 . 86 LEU CA C 52.317 0.2 1 759 . 86 LEU HA H 4.348 0.05 1 760 . 86 LEU C C 174.707 0.2 1 761 . 86 LEU CB C 41.296 0.2 1 762 . 86 LEU HB2 H 1.423 0.05 2 763 . 86 LEU CD1 C 23.105 0.2 1 764 . 86 LEU HD1 H 0.868 0.05 2 765 . 86 LEU CD2 C 21.064 0.2 1 766 . 86 LEU HD2 H 0.840 0.05 2 767 . 87 TYR H H 8.086 0.05 1 768 . 87 TYR N N 120.493 0.1 1 769 . 87 TYR CA C 57.465 0.2 1 770 . 87 TYR HA H 4.409 0.05 1 771 . 87 TYR C C 173.943 0.2 1 772 . 87 TYR CB C 36.857 0.2 1 773 . 87 TYR HB2 H 3.044 0.05 1 774 . 87 TYR HB3 H 2.979 0.05 1 775 . 88 VAL H H 7.576 0.05 1 776 . 88 VAL N N 117.538 0.1 1 777 . 88 VAL CA C 59.331 0.2 1 778 . 88 VAL HA H 4.054 0.05 1 779 . 88 VAL C C 172.474 0.2 1 780 . 88 VAL CB C 31.238 0.2 1 781 . 88 VAL HB H 1.839 0.05 1 782 . 88 VAL HG1 H 0.852 0.05 2 783 . 88 VAL CG2 C 18.837 0.2 1 784 . 88 VAL HG2 H 0.795 0.05 2 785 . 89 ALA H H 8.502 0.05 1 786 . 89 ALA N N 128.818 0.1 1 787 . 89 ALA CA C 47.391 0.2 1 788 . 89 ALA CB C 16.585 0.05 1 789 . 90 PRO CA C 60.337 0.2 1 790 . 90 PRO HA H 4.242 0.05 1 791 . 90 PRO C C 173.202 0.05 1 792 . 90 PRO CB C 28.858 0.2 1 793 . 90 PRO HB2 H 1.878 0.05 1 794 . 90 PRO HB3 H 1.490 0.05 1 795 . 91 GLU H H 7.891 0.05 1 796 . 91 GLU N N 119.211 0.1 1 797 . 91 GLU CA C 54.809 0.2 1 798 . 91 GLU HA H 4.103 0.05 1 799 . 91 GLU C C 173.144 0.2 1 800 . 91 GLU CB C 28.245 0.2 1 801 . 91 GLU HB2 H 2.056 0.05 1 802 . 91 GLU HB3 H 1.987 0.05 1 803 . 91 GLU HG2 H 2.342 0.05 2 804 . 92 ILE H H 8.310 0.05 1 805 . 92 ILE N N 126.579 0.1 1 806 . 92 ILE CA C 57.018 0.2 1 807 . 92 ILE HA H 4.554 0.05 1 808 . 92 ILE C C 172.709 0.2 1 809 . 92 ILE CB C 35.807 0.2 1 810 . 92 ILE HB H 1.741 0.05 1 811 . 92 ILE CG2 C 16.629 0.2 1 812 . 92 ILE HG12 H 1.416 0.05 1 813 . 92 ILE HG13 H 1.196 0.05 1 814 . 92 ILE HD1 H 0.558 0.05 1 815 . 92 ILE HG2 H 0.012 0.05 1 816 . 93 ARG H H 8.117 0.05 1 817 . 93 ARG N N 124.609 0.1 1 818 . 93 ARG CA C 53.411 0.2 1 819 . 93 ARG HA H 4.440 0.05 1 820 . 93 ARG C C 171.357 0.2 1 821 . 93 ARG CB C 30.895 0.2 1 822 . 93 ARG HB2 H 2.035 0.05 1 823 . 93 ARG HB3 H 1.452 0.05 1 824 . 94 PHE H H 8.495 0.05 1 825 . 94 PHE N N 118.807 0.1 1 826 . 94 PHE CA C 54.987 0.2 1 827 . 94 PHE HA H 5.339 0.05 1 828 . 94 PHE C C 173.473 0.2 1 829 . 94 PHE CB C 38.712 0.2 1 830 . 94 PHE HB2 H 2.650 0.05 1 831 . 94 PHE HB3 H 2.580 0.05 1 832 . 95 TYR H H 9.116 0.05 1 833 . 95 TYR N N 119.978 0.1 1 834 . 95 TYR CA C 54.480 0.2 1 835 . 95 TYR HA H 4.723 0.05 1 836 . 95 TYR C C 173.367 0.2 1 837 . 95 TYR CB C 41.097 0.2 1 838 . 95 TYR HB2 H 3.015 0.05 1 839 . 95 TYR HB3 H 1.835 0.05 1 840 . 96 GLU H H 9.162 0.05 1 841 . 96 GLU N N 120.356 0.1 1 842 . 96 GLU CA C 55.798 0.2 1 843 . 96 GLU HA H 4.258 0.05 1 844 . 96 GLU C C 173.896 0.2 1 845 . 96 GLU CB C 29.769 0.2 1 846 . 96 GLU HB2 H 2.067 0.05 2 847 . 96 GLU HG2 H 2.431 0.05 4 848 . 96 GLU HG3 H 2.056 0.05 4 849 . 97 ASP H H 8.746 0.05 1 850 . 97 ASP N N 123.008 0.1 1 851 . 97 ASP CA C 51.774 0.2 1 852 . 97 ASP HA H 4.891 0.05 1 853 . 97 ASP C C 173.919 0.2 1 854 . 97 ASP CB C 38.911 0.2 1 855 . 97 ASP HB2 H 2.917 0.05 1 856 . 97 ASP HB3 H 2.372 0.05 1 857 . 98 LYS H H 8.376 0.05 1 858 . 98 LYS N N 124.201 0.1 1 859 . 98 LYS CA C 54.492 0.2 1 860 . 98 LYS HA H 4.396 0.05 1 861 . 98 LYS C C 175.118 0.2 1 862 . 98 LYS CB C 30.696 0.2 1 863 . 98 LYS HB2 H 1.991 0.05 1 864 . 98 LYS HB3 H 1.739 0.05 1 865 . 98 LYS HG2 H 1.374 0.05 2 866 . 98 LYS HD2 H 1.487 0.05 4 867 . 98 LYS HE2 H 3.019 0.05 4 868 . 99 GLY H H 8.428 0.05 1 869 . 99 GLY N N 108.791 0.1 1 870 . 99 GLY CA C 43.593 0.2 1 871 . 99 GLY HA2 H 4.011 0.05 1 872 . 99 GLY HA3 H 3.930 0.05 1 873 . 99 GLY C C 172.415 0.2 1 874 . 100 ILE H H 7.984 0.05 1 875 . 100 ILE N N 119.549 0.1 1 876 . 100 ILE CA C 59.422 0.2 1 877 . 100 ILE HA H 4.167 0.05 1 878 . 100 ILE C C 174.531 0.2 1 879 . 100 ILE CB C 36.734 0.2 1 880 . 100 ILE HB H 1.872 0.05 1 881 . 100 ILE CG2 C 19.023 0.2 1 882 . 100 ILE HG2 H 0.904 0.05 1 883 . 100 ILE HG12 H 1.441 0.05 1 884 . 100 ILE HG13 H 1.181 0.05 1 885 . 101 GLU H H 8.389 0.05 1 886 . 101 GLU N N 124.166 0.1 1 887 . 101 GLU CA C 54.678 0.2 1 888 . 101 GLU HA H 4.281 0.05 1 889 . 101 GLU C C 174.201 0.2 1 890 . 101 GLU CB C 27.649 0.2 1 891 . 101 GLU HB2 H 2.043 0.05 1 892 . 101 GLU HB3 H 1.966 0.05 1 893 . 102 ALA H H 8.159 0.05 1 894 . 102 ALA N N 124.381 0.1 1 895 . 102 ALA CA C 50.844 0.2 1 896 . 102 ALA HA H 4.299 0.05 1 897 . 102 ALA C C 176.047 0.2 1 898 . 102 ALA CB C 17.182 0.2 1 899 . 102 ALA HB H 1.394 0.05 1 900 . 103 SER H H 8.085 0.05 1 901 . 103 SER N N 113.947 0.1 1 902 . 103 SER CA C 56.931 0.2 1 903 . 103 SER HA H 4.417 0.05 1 904 . 103 SER C C 173.167 0.2 1 905 . 103 SER CB C 61.731 0.2 1 906 . 103 SER HB2 H 3.891 0.05 2 907 . 104 VAL H H 7.915 0.05 1 908 . 104 VAL N N 121.261 0.1 1 909 . 104 VAL CA C 61.369 0.2 1 910 . 104 VAL HA H 4.087 0.05 1 911 . 104 VAL C C 174.589 0.2 1 912 . 104 VAL CB C 30.630 0.2 1 913 . 104 VAL HB H 2.114 0.05 1 914 . 104 VAL HG1 H 0.923 0.05 2 915 . 105 LYS H H 8.080 0.05 1 916 . 105 LYS N N 122.805 0.1 1 917 . 105 LYS CA C 55.014 0.2 1 918 . 105 LYS HA H 4.277 0.05 1 919 . 105 LYS C C 175.154 0.2 1 920 . 105 LYS CB C 30.564 0.2 1 921 . 105 LYS HB2 H 1.778 0.05 2 922 . 106 VAL H H 7.839 0.05 1 923 . 106 VAL N N 119.272 0.1 1 924 . 106 VAL CA C 61.314 0.2 1 925 . 106 VAL HA H 3.967 0.05 1 926 . 106 VAL C C 174.342 0.2 1 927 . 106 VAL CB C 30.498 0.2 1 928 . 106 VAL HB H 2.059 0.05 1 929 . 106 VAL CG1 C 19.023 0.2 1 930 . 106 VAL HG1 H 0.935 0.05 2 931 . 106 VAL CG2 C 19.023 0.2 1 932 . 106 VAL HG2 H 0.887 0.05 2 933 . 107 HIS H H 8.343 0.05 1 934 . 107 HIS N N 120.261 0.1 1 935 . 107 HIS CA C 54.693 0.2 1 936 . 107 HIS HA H 4.550 0.05 1 937 . 107 HIS C C 172.838 0.2 1 938 . 107 HIS CB C 26.655 0.2 1 939 . 107 HIS HB2 H 3.298 0.05 1 940 . 107 HIS HB3 H 3.239 0.05 1 941 . 108 GLN H H 8.232 0.05 1 942 . 108 GLN N N 119.932 0.1 1 943 . 108 GLN CA C 55.009 0.2 1 944 . 108 GLN HA H 4.227 0.05 1 945 . 108 GLN C C 174.237 0.2 1 946 . 108 GLN CB C 27.251 0.2 1 947 . 108 GLN HB2 H 2.068 0.05 2 948 . 109 LEU H H 8.085 0.05 1 949 . 109 LEU N N 122.316 0.1 1 950 . 109 LEU CA C 54.016 0.2 1 951 . 109 LEU HA H 4.274 0.05 1 952 . 109 LEU C C 175.365 0.2 1 953 . 109 LEU CB C 40.302 0.2 1 954 . 109 LEU HB2 H 1.632 0.05 2 955 . 110 LEU H H 8.064 0.05 1 956 . 110 LEU N N 121.567 0.1 1 957 . 110 LEU CA C 54.148 0.2 1 958 . 110 LEU HA H 4.314 0.05 1 959 . 110 LEU C C 175.024 0.2 1 960 . 110 LEU CB C 40.170 0.2 1 961 . 110 LEU HB2 H 1.735 0.05 2 962 . 111 VAL H H 7.859 0.05 1 963 . 111 VAL N N 119.659 0.1 1 964 . 111 VAL CA C 61.237 0.2 1 965 . 111 VAL HA H 4.051 0.05 1 966 . 111 VAL C C 174.730 0.2 1 967 . 111 VAL CB C 30.564 0.2 1 968 . 111 VAL HB H 2.048 0.05 1 969 . 111 VAL HG1 H 0.883 0.05 2 970 . 112 GLN H H 8.184 0.05 1 971 . 112 GLN N N 122.473 0.1 1 972 . 112 GLN CA C 54.550 0.2 1 973 . 112 GLN HA H 4.311 0.05 1 974 . 112 GLN C C 176.317 0.2 1 975 . 112 GLN CB C 27.251 0.2 1 976 . 112 GLN HB2 H 2.085 0.05 2 977 . 113 LEU H H 8.137 0.05 1 978 . 113 LEU N N 121.843 0.1 1 979 . 113 LEU CA C 53.605 0.2 1 980 . 113 LEU HA H 4.321 0.05 1 981 . 113 LEU C C 175.718 0.2 1 982 . 113 LEU CB C 40.567 0.2 1 983 . 113 LEU HB2 H 1.667 0.05 1 984 . 113 LEU HB3 H 1.556 0.05 1 985 . 114 GLY H H 8.178 0.05 1 986 . 114 GLY N N 108.183 0.1 1 987 . 114 GLY CA C 43.408 0.2 1 988 . 114 GLY HA2 H 3.965 0.05 1 989 . 114 GLY HA3 H 3.881 0.05 1 990 . 114 GLY C C 171.663 0.2 1 991 . 115 TYR H H 7.811 0.05 1 992 . 115 TYR N N 119.476 0.1 1 993 . 115 TYR CA C 55.539 0.2 1 994 . 115 TYR HA H 4.552 0.05 1 995 . 115 TYR C C 172.333 0.2 1 996 . 115 TYR CB C 37.122 0.2 1 997 . 115 TYR HB2 H 2.940 0.05 2 998 . 116 ASP H H 8.164 0.05 1 999 . 116 ASP N N 123.294 0.1 1 1000 . 116 ASP CA C 49.047 0.2 1 1001 . 116 ASP CB C 39.441 0.2 1 1002 . 117 PRO CA C 61.536 0.2 1 1003 . 117 PRO HA H 4.339 0.05 1 1004 . 117 PRO C C 174.965 0.2 1 1005 . 117 PRO HB2 H 2.277 0.05 1 1006 . 117 PRO HB3 H 1.961 0.05 1 1007 . 118 LEU H H 8.134 0.05 1 1008 . 118 LEU N N 119.460 0.1 1 1009 . 118 LEU CA C 53.366 0.2 1 1010 . 118 LEU HA H 4.306 0.05 1 1011 . 118 LEU C C 173.226 0.2 1 1012 . 118 LEU CB C 39.706 0.2 1 1013 . 118 LEU HB2 H 1.743 0.05 1 1014 . 118 LEU HB3 H 1.602 0.05 1 1015 . 119 LYS H H 7.753 0.05 1 1016 . 119 LYS N N 120.542 0.1 1 1017 . 119 LYS CA C 54.170 0.2 1 1018 . 119 LYS HA H 4.340 0.05 1 1019 . 119 LYS C C 173.285 0.2 1 1020 . 119 LYS CB C 31.359 0.2 1 1021 . 119 LYS HB2 H 1.868 0.05 1 1022 . 119 LYS HB3 H 1.709 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 122 121 '269,268' '279,278' '340,339' '392,391' '412,411,410,409' '625,624,623,622' '677,676,675,674' '727,726' '755,754' '867,866' stop_ save_