data_5187 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignments of the 1H, 13C, and 15N resonances of TraR ; _BMRB_accession_number 5187 _BMRB_flat_file_name bmr5187.str _Entry_type original _Submission_date 2001-10-22 _Accession_date 2001-10-22 _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 Tanaka Takeshi . . 2 Sugai Mariko . . 3 Kobayashi Kuniko . . 4 Kataoka Masakazu . . 5 Kohno Toshiyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 465 "13C chemical shifts" 389 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Complete 1H, 13C, and 15N assignments of the N-terminal DNA binding domain of the TraR protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22147549 _PubMed_ID 12153045 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tanaka Takeshi . . 2 Sugai Mariko . . 3 Kobayashi Kuniko . . 4 Kataoka Masakazu . . 5 Kohno Toshiyuki . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 161 _Page_last 162 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_TraR _Saveframe_category molecular_system _Mol_system_name 'TraR monomer' _Abbreviation_common TraR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TraR $TraR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TraR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Streptmycal repressor' _Abbreviation_common TraR _Molecular_mass 10710 _Mol_thiol_state 'not present' _Details 'N terminal 100 residues of full length TraR protein' ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GPMPYKAPEGKGYADVATHF RTLIKSGELAPGDTLPSVAD IRAQFGVAAKTVSRALAVLK SEGLVSSRGALGTVVEKNPI VITGADRLKRMEKNGMRYAP GE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 PRO 5 TYR 6 LYS 7 ALA 8 PRO 9 GLU 10 GLY 11 LYS 12 GLY 13 TYR 14 ALA 15 ASP 16 VAL 17 ALA 18 THR 19 HIS 20 PHE 21 ARG 22 THR 23 LEU 24 ILE 25 LYS 26 SER 27 GLY 28 GLU 29 LEU 30 ALA 31 PRO 32 GLY 33 ASP 34 THR 35 LEU 36 PRO 37 SER 38 VAL 39 ALA 40 ASP 41 ILE 42 ARG 43 ALA 44 GLN 45 PHE 46 GLY 47 VAL 48 ALA 49 ALA 50 LYS 51 THR 52 VAL 53 SER 54 ARG 55 ALA 56 LEU 57 ALA 58 VAL 59 LEU 60 LYS 61 SER 62 GLU 63 GLY 64 LEU 65 VAL 66 SER 67 SER 68 ARG 69 GLY 70 ALA 71 LEU 72 GLY 73 THR 74 VAL 75 VAL 76 GLU 77 LYS 78 ASN 79 PRO 80 ILE 81 VAL 82 ILE 83 THR 84 GLY 85 ALA 86 ASP 87 ARG 88 LEU 89 LYS 90 ARG 91 MET 92 GLU 93 LYS 94 ASN 95 GLY 96 MET 97 ARG 98 TYR 99 ALA 100 PRO 101 GLY 102 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1V4R "Solution Structure Of Streptmycal Repressor Trar" 100.00 102 100.00 100.00 1.83e-65 DBJ BAK57424 "traR [Streptomyces flavovirens]" 98.04 246 100.00 100.00 3.17e-62 REF WP_010889977 "hypothetical protein [Streptomyces flavovirens]" 98.04 246 100.00 100.00 3.17e-62 REF YP_004797669 "traR [Streptomyces flavovirens]" 98.04 246 100.00 100.00 3.17e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Plasmid $TraR 'Streptomyces nigrifaciens' 44289 Eubacteria . Streptomyces nigrifaciens pSN22 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 $TraR 'recombinant technology' . . . . . 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 $TraR 1.0 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Azara _Saveframe_category software _Name AZARA _Version 2.5 _Details . save_ save_Ansig _Saveframe_category software _Name ANSIG _Version 3.3 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HBHA(CBCACO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _Sample_label . save_ save_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _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 CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _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 6.5 0.2 na temperature 303 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' CBCA(CO)NH HNCACB HN(CO)CA HNCA HN(CA)CO HNCO C(CO)NH HBHA(CBCACO)NH HBHANH H(CCO)NH HCCH-TOCSY 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 TraR _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 PRO C C 176.47 0.00 1 2 . 2 PRO CA C 62.92 0.03 1 3 . 2 PRO CB C 31.79 0.04 1 4 . 2 PRO CD C 50.19 0.05 1 5 . 2 PRO CG C 27.01 0.05 1 6 . 2 PRO HA H 4.45 0.02 1 7 . 2 PRO HB2 H 1.86 0.02 2 8 . 2 PRO HB3 H 2.30 0.02 2 9 . 2 PRO HD2 H 3.56 0.02 2 10 . 2 PRO HD3 H 3.71 0.02 2 11 . 2 PRO HG2 H 1.99 0.02 2 12 . 3 MET C C 176.94 0.05 1 13 . 3 MET CA C 56.73 0.20 1 14 . 3 MET CB C 30.19 0.05 1 15 . 3 MET H H 8.59 0.00 1 16 . 3 MET HA H 4.25 0.01 1 17 . 3 MET HB2 H 2.02 0.00 2 18 . 3 MET HB3 H 1.95 0.00 2 19 . 3 MET HG2 H 2.27 0.02 2 20 . 3 MET N N 123.26 0.09 1 21 . 4 PRO C C 176.15 0.05 1 22 . 4 PRO CA C 63.04 0.01 1 23 . 4 PRO CB C 31.88 0.07 1 24 . 4 PRO CD C 50.34 0.10 1 25 . 4 PRO CG C 24.48 0.05 1 26 . 4 PRO HA H 4.40 0.00 1 27 . 4 PRO HB2 H 2.23 0.01 2 28 . 4 PRO HB3 H 1.99 0.01 2 29 . 4 PRO HD2 H 3.71 0.01 2 30 . 4 PRO HD3 H 3.57 0.00 2 31 . 4 PRO HG2 H 1.89 0.02 2 32 . 5 TYR C C 174.89 0.00 1 33 . 5 TYR CA C 57.84 0.05 1 34 . 5 TYR CB C 38.80 0.11 1 35 . 5 TYR H H 8.14 0.01 1 36 . 5 TYR HA H 4.27 0.00 1 37 . 5 TYR HB2 H 3.02 0.01 2 38 . 5 TYR HB3 H 2.86 0.00 2 39 . 5 TYR N N 122.70 0.12 1 40 . 6 LYS C C 174.57 0.00 1 41 . 6 LYS CA C 54.94 0.04 1 42 . 6 LYS CB C 33.12 0.35 1 43 . 6 LYS CD C 28.84 0.05 1 44 . 6 LYS CG C 24.03 0.05 1 45 . 6 LYS H H 7.87 0.11 1 46 . 6 LYS HA H 4.17 0.02 1 47 . 6 LYS HB2 H 2.10 0.02 2 48 . 6 LYS HD2 H 2.00 0.02 2 49 . 6 LYS HE2 H 2.59 0.02 2 50 . 6 LYS HG2 H 0.92 0.02 2 51 . 6 LYS N N 127.64 0.62 1 52 . 7 ALA C C 175.46 0.05 1 53 . 7 ALA CA C 50.15 0.20 1 54 . 7 ALA CB C 17.72 0.05 1 55 . 7 ALA H H 8.26 0.02 1 56 . 7 ALA HA H 4.39 0.02 1 57 . 7 ALA HB H 1.33 0.04 1 58 . 7 ALA N N 129.79 0.10 1 59 . 8 PRO C C 176.66 0.02 1 60 . 8 PRO CA C 62.77 0.04 1 61 . 8 PRO CB C 31.84 0.03 1 62 . 8 PRO CD C 50.18 0.14 1 63 . 8 PRO CG C 26.87 0.05 1 64 . 8 PRO HA H 4.38 0.01 1 65 . 8 PRO HB2 H 1.85 0.00 2 66 . 8 PRO HB3 H 2.27 0.01 2 67 . 8 PRO HD2 H 3.58 0.01 2 68 . 8 PRO HD3 H 3.79 0.00 2 69 . 8 PRO HG2 H 1.99 0.02 2 70 . 9 GLU C C 176.95 0.02 1 71 . 9 GLU CA C 56.47 0.08 1 72 . 9 GLU CB C 30.43 0.00 1 73 . 9 GLU CG C 36.14 0.14 1 74 . 9 GLU H H 8.49 0.00 1 75 . 9 GLU HA H 4.39 0.00 1 76 . 9 GLU HB2 H 1.95 0.01 2 77 . 9 GLU HB3 H 2.06 0.01 2 78 . 9 GLU HG2 H 2.27 0.00 2 79 . 9 GLU N N 123.04 0.10 1 80 . 10 GLY C C 173.96 0.00 1 81 . 10 GLY CA C 45.17 0.18 1 82 . 10 GLY H H 8.46 0.00 1 83 . 10 GLY HA2 H 4.12 0.16 2 84 . 10 GLY N N 111.83 0.13 1 85 . 11 LYS C C 176.15 0.01 1 86 . 11 LYS CA C 55.05 0.16 1 87 . 11 LYS CB C 33.45 0.06 1 88 . 11 LYS CD C 28.74 0.05 1 89 . 11 LYS CG C 24.79 0.05 1 90 . 11 LYS H H 8.20 0.00 1 91 . 11 LYS HA H 4.44 0.01 1 92 . 11 LYS HB2 H 1.78 0.01 2 93 . 11 LYS HD2 H 1.60 0.02 2 94 . 11 LYS HE2 H 3.02 0.01 2 95 . 11 LYS HG2 H 1.46 0.00 2 96 . 11 LYS N N 121.54 0.14 1 97 . 12 GLY C C 175.65 0.00 1 98 . 12 GLY CA C 44.21 0.18 1 99 . 12 GLY H H 8.90 0.00 1 100 . 12 GLY HA2 H 3.86 0.01 2 101 . 12 GLY HA3 H 4.45 0.02 2 102 . 12 GLY N N 110.28 0.10 1 103 . 13 TYR C C 176.78 0.00 1 104 . 13 TYR CA C 60.19 0.12 1 105 . 13 TYR CB C 37.97 0.03 1 106 . 13 TYR H H 8.63 0.01 1 107 . 13 TYR HA H 4.06 0.01 1 108 . 13 TYR HB2 H 3.02 0.01 2 109 . 13 TYR HB3 H 3.19 0.01 2 110 . 13 TYR N N 121.56 0.11 1 111 . 14 ALA C C 179.89 0.01 1 112 . 14 ALA CA C 54.25 0.03 1 113 . 14 ALA CB C 17.62 0.13 1 114 . 14 ALA H H 7.72 0.00 1 115 . 14 ALA HA H 3.78 0.01 1 116 . 14 ALA HB H 1.05 0.01 1 117 . 14 ALA N N 126.53 0.11 1 118 . 15 ASP C C 178.53 0.00 1 119 . 15 ASP CA C 56.60 0.15 1 120 . 15 ASP CB C 40.97 0.06 1 121 . 15 ASP H H 7.37 0.00 1 122 . 15 ASP HA H 4.37 0.01 1 123 . 15 ASP HB2 H 2.69 0.01 2 124 . 15 ASP N N 119.72 0.10 1 125 . 16 VAL C C 177.08 0.00 1 126 . 16 VAL CA C 65.49 0.01 1 127 . 16 VAL CB C 30.89 0.01 1 128 . 16 VAL CG1 C 21.24 0.21 1 129 . 16 VAL H H 7.31 0.00 1 130 . 16 VAL HA H 4.61 0.21 1 131 . 16 VAL HB H 2.86 0.01 1 132 . 16 VAL HG1 H 0.27 0.00 1 133 . 16 VAL HG2 H 0.65 0.01 1 134 . 16 VAL N N 122.42 0.11 1 135 . 17 ALA C C 178.93 0.00 1 136 . 17 ALA CA C 55.80 0.05 1 137 . 17 ALA CB C 17.12 0.14 1 138 . 17 ALA H H 8.33 0.00 1 139 . 17 ALA HA H 4.03 0.01 1 140 . 17 ALA HB H 1.55 0.01 1 141 . 17 ALA N N 122.20 0.11 1 142 . 18 THR C C 175.87 0.01 1 143 . 18 THR CA C 66.21 0.16 1 144 . 18 THR CB C 68.28 0.23 1 145 . 18 THR CG2 C 21.49 0.05 1 146 . 18 THR H H 8.42 0.00 1 147 . 18 THR HA H 4.00 0.08 1 148 . 18 THR HB H 4.27 0.01 1 149 . 18 THR HG2 H 1.23 0.01 1 150 . 18 THR N N 116.64 0.11 1 151 . 19 HIS C C 177.03 0.01 1 152 . 19 HIS CA C 59.96 0.12 1 153 . 19 HIS CB C 30.34 0.12 1 154 . 19 HIS H H 7.66 0.00 1 155 . 19 HIS HA H 4.22 0.01 1 156 . 19 HIS HB2 H 3.05 0.02 2 157 . 19 HIS HB3 H 3.10 0.02 2 158 . 19 HIS N N 124.00 0.09 1 159 . 20 PHE C C 177.15 0.01 1 160 . 20 PHE CA C 62.96 0.17 1 161 . 20 PHE CB C 39.40 0.04 1 162 . 20 PHE H H 7.39 0.00 1 163 . 20 PHE HA H 4.10 0.01 1 164 . 20 PHE HB2 H 2.85 0.01 2 165 . 20 PHE N N 115.55 0.10 1 166 . 21 ARG C C 178.43 0.01 1 167 . 21 ARG CA C 60.91 0.23 1 168 . 21 ARG CB C 30.09 0.15 1 169 . 21 ARG CD C 42.22 0.05 1 170 . 21 ARG CG C 28.63 0.05 1 171 . 21 ARG H H 9.28 0.00 1 172 . 21 ARG HA H 3.68 0.01 1 173 . 21 ARG HB2 H 1.99 0.01 2 174 . 21 ARG HB3 H 1.86 0.02 2 175 . 21 ARG HD2 H 3.27 0.02 2 176 . 21 ARG HG2 H 1.51 0.02 2 177 . 21 ARG N N 123.21 0.10 1 178 . 22 THR C C 176.64 0.00 1 179 . 22 THR CA C 66.57 0.06 1 180 . 22 THR CB C 68.52 0.04 1 181 . 22 THR CG2 C 21.01 0.05 1 182 . 22 THR H H 8.27 0.00 1 183 . 22 THR HA H 4.28 0.01 1 184 . 22 THR HB H 3.86 0.00 1 185 . 22 THR HG2 H 1.18 0.02 1 186 . 22 THR N N 116.43 0.10 1 187 . 23 LEU C C 178.90 0.00 1 188 . 23 LEU CA C 57.50 0.22 1 189 . 23 LEU CB C 42.23 0.05 1 190 . 23 LEU CD1 C 22.52 0.05 1 191 . 23 LEU CG C 24.72 0.05 1 192 . 23 LEU H H 7.36 0.01 1 193 . 23 LEU HA H 4.04 0.00 1 194 . 23 LEU HB2 H 1.30 0.00 2 195 . 23 LEU HB3 H 1.91 0.03 2 196 . 23 LEU HD1 H 0.65 0.02 1 197 . 23 LEU HD2 H 0.57 0.02 1 198 . 23 LEU HG H 1.27 0.04 1 199 . 23 LEU N N 123.79 0.09 1 200 . 24 ILE C C 179.89 0.00 1 201 . 24 ILE CA C 64.48 0.17 1 202 . 24 ILE CB C 38.89 0.01 1 203 . 24 ILE CD1 C 14.47 0.05 1 204 . 24 ILE CG1 C 29.77 0.05 1 205 . 24 ILE CG2 C 17.29 0.05 1 206 . 24 ILE H H 8.17 0.30 1 207 . 24 ILE HA H 4.20 0.02 1 208 . 24 ILE HB H 1.88 0.00 1 209 . 24 ILE HD1 H 0.78 0.00 1 210 . 24 ILE HG2 H 0.99 0.02 1 211 . 24 ILE N N 122.15 0.63 1 212 . 25 LYS C C 178.50 0.00 1 213 . 25 LYS CA C 59.19 0.01 1 214 . 25 LYS CB C 31.57 0.05 1 215 . 25 LYS CD C 28.79 0.23 1 216 . 25 LYS CG C 25.16 0.23 1 217 . 25 LYS H H 8.86 0.00 1 218 . 25 LYS HA H 4.11 0.01 1 219 . 25 LYS HB2 H 1.94 0.01 2 220 . 25 LYS HD2 H 1.66 0.02 2 221 . 25 LYS HE2 H 2.95 0.02 2 222 . 25 LYS HG2 H 1.67 0.01 2 223 . 25 LYS HG3 H 1.49 0.01 2 224 . 25 LYS N N 122.88 0.12 1 225 . 26 SER C C 175.52 0.01 1 226 . 26 SER CA C 58.89 0.05 1 227 . 26 SER CB C 63.77 0.07 1 228 . 26 SER H H 8.17 0.00 1 229 . 26 SER HA H 4.43 0.01 1 230 . 26 SER HB2 H 4.11 0.01 2 231 . 26 SER HB3 H 4.00 0.01 2 232 . 26 SER N N 113.19 0.10 1 233 . 27 GLY C C 173.83 0.00 1 234 . 27 GLY CA C 44.77 0.21 1 235 . 27 GLY H H 7.65 0.00 1 236 . 27 GLY HA2 H 4.25 0.01 2 237 . 27 GLY HA3 H 3.79 0.01 2 238 . 27 GLY N N 111.57 0.11 1 239 . 28 GLU C C 177.73 0.00 1 240 . 28 GLU CA C 59.00 0.22 1 241 . 28 GLU CB C 29.78 0.07 1 242 . 28 GLU CG C 36.46 0.05 1 243 . 28 GLU H H 8.10 0.01 1 244 . 28 GLU HA H 4.00 0.01 1 245 . 28 GLU HB2 H 1.96 0.01 2 246 . 28 GLU HG2 H 2.16 0.01 2 247 . 28 GLU HG3 H 2.28 0.01 2 248 . 28 GLU N N 123.94 0.08 1 249 . 29 LEU C C 174.18 0.00 1 250 . 29 LEU CA C 53.34 0.29 1 251 . 29 LEU CB C 43.95 0.17 1 252 . 29 LEU CD1 C 23.50 0.05 1 253 . 29 LEU CG C 26.14 0.05 1 254 . 29 LEU H H 7.06 0.00 1 255 . 29 LEU HA H 4.62 0.01 1 256 . 29 LEU HB2 H 1.32 0.01 2 257 . 29 LEU HD1 H 0.92 0.02 1 258 . 29 LEU HG H 1.02 0.01 1 259 . 29 LEU N N 119.94 0.11 1 260 . 30 ALA C C 174.30 0.05 1 261 . 30 ALA CA C 49.41 0.21 1 262 . 30 ALA CB C 18.90 0.05 1 263 . 30 ALA H H 8.93 0.00 1 264 . 30 ALA HA H 4.50 0.01 1 265 . 30 ALA HB H 1.31 0.01 1 266 . 30 ALA N N 129.61 0.10 1 267 . 31 PRO C C 177.45 0.00 1 268 . 31 PRO CA C 63.72 0.16 1 269 . 31 PRO CB C 31.28 0.08 1 270 . 31 PRO CD C 49.90 0.05 1 271 . 31 PRO CG C 27.81 0.05 1 272 . 31 PRO HA H 3.84 0.01 1 273 . 31 PRO HB2 H 1.98 0.16 2 274 . 31 PRO HD2 H 3.57 0.02 2 275 . 32 GLY C C 174.15 0.00 1 276 . 32 GLY CA C 44.61 0.20 1 277 . 32 GLY H H 8.72 0.00 1 278 . 32 GLY HA2 H 3.41 0.01 2 279 . 32 GLY HA3 H 4.39 0.01 2 280 . 32 GLY N N 115.61 0.11 1 281 . 33 ASP C C 175.51 0.00 1 282 . 33 ASP CA C 54.55 0.21 1 283 . 33 ASP CB C 40.95 0.09 1 284 . 33 ASP H H 8.50 0.01 1 285 . 33 ASP HA H 4.68 0.01 1 286 . 33 ASP HB2 H 2.59 0.01 2 287 . 33 ASP HB3 H 2.97 0.00 2 288 . 33 ASP N N 124.06 0.11 1 289 . 34 THR C C 175.11 0.00 1 290 . 34 THR CA C 60.83 0.04 1 291 . 34 THR CB C 69.78 0.07 1 292 . 34 THR CG2 C 21.82 0.05 1 293 . 34 THR H H 8.28 0.00 1 294 . 34 THR HA H 4.80 0.01 1 295 . 34 THR HB H 4.09 0.02 1 296 . 34 THR HG2 H 1.30 0.01 1 297 . 34 THR N N 114.90 0.09 1 298 . 35 LEU C C 174.65 0.05 1 299 . 35 LEU CA C 54.45 0.25 1 300 . 35 LEU CB C 39.84 0.05 1 301 . 35 LEU H H 8.43 0.01 1 302 . 35 LEU HA H 4.26 0.00 1 303 . 35 LEU HB2 H 1.99 0.02 2 304 . 35 LEU HD1 H 1.23 0.02 1 305 . 35 LEU HD2 H 1.34 0.02 1 306 . 35 LEU HG H 1.89 0.02 1 307 . 35 LEU N N 127.19 0.14 1 308 . 36 PRO C C 173.90 0.01 1 309 . 36 PRO CA C 62.13 0.21 1 310 . 36 PRO CB C 31.83 0.02 1 311 . 36 PRO CD C 50.37 0.05 1 312 . 36 PRO CG C 27.61 0.05 1 313 . 36 PRO HA H 4.57 0.01 1 314 . 36 PRO HB2 H 2.62 0.01 2 315 . 36 PRO HB3 H 1.92 0.00 2 316 . 36 PRO HD2 H 3.13 0.02 2 317 . 36 PRO HD3 H 3.83 0.02 2 318 . 36 PRO HG2 H 2.23 0.00 2 319 . 37 SER C C 174.53 0.00 1 320 . 37 SER CA C 57.05 0.16 1 321 . 37 SER CB C 64.78 0.04 1 322 . 37 SER H H 8.63 0.00 1 323 . 37 SER HA H 4.28 0.01 1 324 . 37 SER HB2 H 4.09 0.01 2 325 . 37 SER N N 116.36 0.08 1 326 . 38 VAL C C 177.91 0.00 1 327 . 38 VAL CA C 67.37 0.13 1 328 . 38 VAL CB C 31.12 0.02 1 329 . 38 VAL CG1 C 21.98 0.05 1 330 . 38 VAL CG2 C 20.41 0.05 1 331 . 38 VAL H H 8.60 0.00 1 332 . 38 VAL HA H 3.51 0.00 1 333 . 38 VAL HB H 2.07 0.01 1 334 . 38 VAL HG1 H 0.92 0.00 1 335 . 38 VAL HG2 H 1.02 0.01 1 336 . 38 VAL N N 121.99 0.11 1 337 . 39 ALA C C 180.27 0.00 1 338 . 39 ALA CA C 55.37 0.05 1 339 . 39 ALA CB C 18.12 0.11 1 340 . 39 ALA H H 8.39 0.00 1 341 . 39 ALA HA H 3.96 0.01 1 342 . 39 ALA HB H 1.41 0.01 1 343 . 39 ALA N N 122.35 0.11 1 344 . 40 ASP C C 179.30 0.00 1 345 . 40 ASP CA C 57.18 0.14 1 346 . 40 ASP CB C 40.07 0.02 1 347 . 40 ASP H H 7.91 0.00 1 348 . 40 ASP HA H 4.49 0.00 1 349 . 40 ASP HB2 H 2.70 0.01 2 350 . 40 ASP HB3 H 2.98 0.01 2 351 . 40 ASP N N 122.45 0.12 1 352 . 41 ILE C C 178.65 0.01 1 353 . 41 ILE CA C 65.95 0.15 1 354 . 41 ILE CB C 37.72 0.05 1 355 . 41 ILE CD1 C 12.71 0.20 1 356 . 41 ILE CG1 C 29.14 0.05 1 357 . 41 ILE CG2 C 20.05 0.05 1 358 . 41 ILE H H 8.70 0.00 1 359 . 41 ILE HA H 3.91 0.01 1 360 . 41 ILE HB H 1.91 0.00 1 361 . 41 ILE HD1 H 0.56 0.01 1 362 . 41 ILE HG12 H 2.13 0.02 2 363 . 41 ILE HG2 H 1.06 0.01 1 364 . 41 ILE N N 124.69 0.11 1 365 . 42 ARG C C 179.43 0.00 1 366 . 42 ARG CA C 60.34 0.12 1 367 . 42 ARG CB C 30.33 0.07 1 368 . 42 ARG CD C 44.22 0.05 1 369 . 42 ARG CG C 26.77 0.05 1 370 . 42 ARG H H 8.97 0.00 1 371 . 42 ARG HA H 3.84 0.01 1 372 . 42 ARG HB2 H 2.05 0.01 2 373 . 42 ARG HG2 H 1.93 0.02 2 374 . 42 ARG N N 120.99 0.11 1 375 . 43 ALA C C 179.43 0.00 1 376 . 43 ALA CA C 54.22 0.02 1 377 . 43 ALA CB C 18.20 0.04 1 378 . 43 ALA H H 7.69 0.00 1 379 . 43 ALA HA H 4.20 0.00 1 380 . 43 ALA HB H 1.54 0.01 1 381 . 43 ALA N N 121.81 0.11 1 382 . 44 GLN C C 177.48 0.00 1 383 . 44 GLN CA C 58.24 0.11 1 384 . 44 GLN CB C 28.06 0.04 1 385 . 44 GLN CG C 32.42 0.05 1 386 . 44 GLN H H 8.05 0.00 1 387 . 44 GLN HA H 3.87 0.01 1 388 . 44 GLN HB2 H 1.82 0.02 2 389 . 44 GLN HB3 H 2.04 0.01 2 390 . 44 GLN HG2 H 1.32 0.00 2 391 . 44 GLN N N 120.13 0.11 1 392 . 45 PHE C C 175.47 0.00 1 393 . 45 PHE CA C 58.38 0.17 1 394 . 45 PHE CB C 41.28 0.03 1 395 . 45 PHE H H 7.85 0.00 1 396 . 45 PHE HA H 4.46 0.01 1 397 . 45 PHE HB2 H 2.60 0.01 2 398 . 45 PHE HB3 H 3.09 0.01 2 399 . 45 PHE N N 113.63 0.13 1 400 . 46 GLY C C 175.16 0.00 1 401 . 46 GLY CA C 47.01 0.48 1 402 . 46 GLY H H 8.30 0.00 1 403 . 46 GLY HA2 H 3.99 0.05 2 404 . 46 GLY N N 113.97 0.11 1 405 . 47 VAL C C 174.96 0.00 1 406 . 47 VAL CA C 57.78 0.20 1 407 . 47 VAL CB C 35.45 0.18 1 408 . 47 VAL CG1 C 21.61 0.05 1 409 . 47 VAL CG2 C 18.56 0.05 1 410 . 47 VAL H H 7.17 0.00 1 411 . 47 VAL HA H 4.89 0.01 1 412 . 47 VAL HB H 2.33 0.02 1 413 . 47 VAL HG1 H 0.72 0.01 1 414 . 47 VAL HG2 H 0.87 0.01 1 415 . 47 VAL N N 108.39 0.10 1 416 . 48 ALA C C 178.33 0.00 1 417 . 48 ALA CA C 51.19 0.13 1 418 . 48 ALA CB C 19.75 0.12 1 419 . 48 ALA H H 8.46 0.01 1 420 . 48 ALA HA H 4.30 0.22 1 421 . 48 ALA HB H 1.63 0.01 1 422 . 48 ALA N N 124.27 0.11 1 423 . 49 ALA C C 180.35 0.00 1 424 . 49 ALA CA C 56.14 0.16 1 425 . 49 ALA CB C 17.43 0.08 1 426 . 49 ALA H H 9.13 0.00 1 427 . 49 ALA HA H 3.76 0.01 1 428 . 49 ALA HB H 1.46 0.01 1 429 . 49 ALA N N 125.90 0.11 1 430 . 50 LYS C C 178.07 0.00 1 431 . 50 LYS CA C 58.89 0.15 1 432 . 50 LYS CB C 31.62 0.03 1 433 . 50 LYS CD C 29.15 0.05 1 434 . 50 LYS CG C 24.47 0.05 1 435 . 50 LYS H H 8.78 0.00 1 436 . 50 LYS HA H 4.11 0.01 1 437 . 50 LYS HB2 H 1.80 0.00 2 438 . 50 LYS HB3 H 1.88 0.02 2 439 . 50 LYS HD2 H 1.69 0.00 2 440 . 50 LYS HE2 H 2.95 0.01 2 441 . 50 LYS HG2 H 1.45 0.01 2 442 . 50 LYS N N 117.96 0.02 1 443 . 51 THR C C 175.80 0.01 1 444 . 51 THR CA C 65.80 0.07 1 445 . 51 THR CB C 67.94 0.10 1 446 . 51 THR CG2 C 21.48 0.05 1 447 . 51 THR H H 7.06 0.00 1 448 . 51 THR HA H 4.08 0.15 1 449 . 51 THR HB H 4.33 0.21 1 450 . 51 THR HG2 H 1.19 0.01 1 451 . 51 THR N N 119.33 0.10 1 452 . 52 VAL C C 177.32 0.00 1 453 . 52 VAL CA C 67.33 0.14 1 454 . 52 VAL CB C 30.52 0.18 1 455 . 52 VAL CG1 C 23.04 0.05 1 456 . 52 VAL H H 7.43 0.01 1 457 . 52 VAL HA H 3.36 0.00 1 458 . 52 VAL HB H 2.39 0.01 1 459 . 52 VAL HG1 H 0.99 0.00 1 460 . 52 VAL N N 122.59 0.10 1 461 . 53 SER C C 177.34 0.02 1 462 . 53 SER CA C 61.93 0.26 1 463 . 53 SER CB C 64.36 0.19 1 464 . 53 SER H H 8.50 0.00 1 465 . 53 SER HA H 4.38 0.01 1 466 . 53 SER HB3 H 4.22 0.02 2 467 . 53 SER N N 116.52 0.11 1 468 . 54 ARG C C 178.10 0.00 1 469 . 54 ARG CA C 58.73 0.19 1 470 . 54 ARG CB C 29.55 0.09 1 471 . 54 ARG CD C 43.08 0.05 1 472 . 54 ARG CG C 26.73 0.05 1 473 . 54 ARG H H 8.00 0.00 1 474 . 54 ARG HA H 4.01 0.00 1 475 . 54 ARG HB2 H 1.79 0.01 2 476 . 54 ARG HB3 H 1.57 0.00 2 477 . 54 ARG HD2 H 2.92 0.01 2 478 . 54 ARG HD3 H 2.67 0.01 2 479 . 54 ARG HG2 H 1.47 0.01 2 480 . 54 ARG HG3 H 1.17 0.01 2 481 . 54 ARG N N 123.58 0.09 1 482 . 55 ALA C C 179.33 0.01 1 483 . 55 ALA CA C 55.23 0.14 1 484 . 55 ALA CB C 19.07 0.11 1 485 . 55 ALA H H 7.95 0.00 1 486 . 55 ALA HA H 4.12 0.01 1 487 . 55 ALA HB H 1.66 0.01 1 488 . 55 ALA N N 123.44 0.10 1 489 . 56 LEU C C 178.94 0.01 1 490 . 56 LEU CA C 57.52 0.17 1 491 . 56 LEU CB C 40.33 0.02 1 492 . 56 LEU CD1 C 21.71 0.05 1 493 . 56 LEU CG C 24.67 0.05 1 494 . 56 LEU H H 8.53 0.00 1 495 . 56 LEU HA H 3.86 0.01 1 496 . 56 LEU HB2 H 1.84 0.01 2 497 . 56 LEU HB3 H 1.26 0.00 2 498 . 56 LEU HD1 H 0.70 0.01 1 499 . 56 LEU HD2 H 0.50 0.00 1 500 . 56 LEU HG H 1.76 0.02 1 501 . 56 LEU N N 118.08 0.10 1 502 . 57 ALA C C 181.13 0.00 1 503 . 57 ALA CA C 55.05 0.04 1 504 . 57 ALA CB C 17.49 0.05 1 505 . 57 ALA H H 7.99 0.00 1 506 . 57 ALA HA H 4.07 0.01 1 507 . 57 ALA HB H 1.52 0.01 1 508 . 57 ALA N N 124.07 0.10 1 509 . 58 VAL C C 178.73 0.00 1 510 . 58 VAL CA C 66.28 0.05 1 511 . 58 VAL CB C 31.35 0.02 1 512 . 58 VAL CG1 C 22.26 0.05 1 513 . 58 VAL CG2 C 21.04 0.05 1 514 . 58 VAL H H 7.83 0.00 1 515 . 58 VAL HA H 3.77 0.01 1 516 . 58 VAL HB H 2.42 0.01 1 517 . 58 VAL HG1 H 0.94 0.01 1 518 . 58 VAL HG2 H 1.19 0.01 1 519 . 58 VAL N N 122.88 0.12 1 520 . 59 LEU C C 179.36 0.00 1 521 . 59 LEU CA C 57.59 0.17 1 522 . 59 LEU CB C 42.31 0.12 1 523 . 59 LEU CD1 C 24.54 0.05 1 524 . 59 LEU CG C 29.05 0.05 1 525 . 59 LEU H H 7.58 0.00 1 526 . 59 LEU HA H 4.03 0.01 1 527 . 59 LEU HB2 H 1.23 0.01 2 528 . 59 LEU HD1 H 0.94 0.02 1 529 . 59 LEU HD2 H 0.87 0.02 1 530 . 59 LEU HG H 1.64 0.02 1 531 . 59 LEU N N 120.34 0.10 1 532 . 60 LYS C C 180.93 0.00 1 533 . 60 LYS CA C 59.17 0.16 1 534 . 60 LYS CB C 32.26 0.06 1 535 . 60 LYS CD C 29.25 0.05 1 536 . 60 LYS CG C 25.21 0.05 1 537 . 60 LYS H H 8.47 0.00 1 538 . 60 LYS HA H 4.31 0.01 1 539 . 60 LYS HB2 H 1.91 0.09 2 540 . 60 LYS HB3 H 1.82 0.01 2 541 . 60 LYS HD2 H 1.69 0.02 2 542 . 60 LYS HE2 H 2.87 0.01 2 543 . 60 LYS HG2 H 1.53 0.02 2 544 . 60 LYS HG3 H 1.37 0.02 2 545 . 60 LYS N N 123.05 0.12 1 546 . 61 SER C C 175.78 0.01 1 547 . 61 SER CA C 61.56 0.13 1 548 . 61 SER CB C 62.49 0.10 1 549 . 61 SER H H 8.39 0.00 1 550 . 61 SER HA H 4.32 0.01 1 551 . 61 SER HB2 H 4.12 0.03 2 552 . 61 SER N N 121.02 0.12 1 553 . 62 GLU C C 176.46 0.00 1 554 . 62 GLU CA C 56.44 0.16 1 555 . 62 GLU CB C 30.60 0.11 1 556 . 62 GLU CG C 36.34 0.05 1 557 . 62 GLU H H 7.57 0.00 1 558 . 62 GLU HA H 4.27 0.00 1 559 . 62 GLU HB2 H 2.26 0.01 2 560 . 62 GLU HB3 H 2.02 0.01 2 561 . 62 GLU HG2 H 2.61 0.00 2 562 . 62 GLU HG3 H 2.53 0.02 2 563 . 62 GLU N N 121.17 0.11 1 564 . 63 GLY C C 174.52 0.00 1 565 . 63 GLY CA C 45.22 0.08 1 566 . 63 GLY H H 8.09 0.00 1 567 . 63 GLY HA2 H 3.93 0.00 2 568 . 63 GLY HA3 H 4.13 0.01 2 569 . 63 GLY N N 109.23 0.10 1 570 . 64 LEU C C 177.52 0.01 1 571 . 64 LEU CA C 55.97 0.19 1 572 . 64 LEU CB C 43.81 0.03 1 573 . 64 LEU CD1 C 22.33 0.05 1 574 . 64 LEU CG C 26.77 0.05 1 575 . 64 LEU H H 7.76 0.00 1 576 . 64 LEU HA H 4.36 0.01 1 577 . 64 LEU HB2 H 1.68 0.00 2 578 . 64 LEU HD1 H 1.05 0.00 1 579 . 64 LEU HD2 H 0.87 0.01 1 580 . 64 LEU HG H 1.62 0.02 1 581 . 64 LEU N N 116.71 0.14 1 582 . 65 VAL C C 173.95 0.00 1 583 . 65 VAL CA C 56.78 0.17 1 584 . 65 VAL CB C 35.61 0.04 1 585 . 65 VAL CG1 C 21.65 0.05 1 586 . 65 VAL CG2 C 18.75 0.05 1 587 . 65 VAL H H 6.90 0.00 1 588 . 65 VAL HA H 5.40 0.01 1 589 . 65 VAL HB H 1.95 0.01 1 590 . 65 VAL HG1 H 0.65 0.02 1 591 . 65 VAL HG2 H 0.40 0.01 1 592 . 65 VAL N N 107.39 0.10 1 593 . 66 SER C C 173.16 0.02 1 594 . 66 SER CA C 56.85 0.15 1 595 . 66 SER CB C 65.26 0.01 1 596 . 66 SER H H 9.08 0.00 1 597 . 66 SER HA H 4.61 0.00 1 598 . 66 SER HB2 H 3.72 0.01 2 599 . 66 SER HB3 H 3.77 0.02 2 600 . 66 SER N N 115.99 0.10 1 601 . 67 SER C C 174.82 0.02 1 602 . 67 SER CA C 58.10 0.04 1 603 . 67 SER CB C 63.64 0.07 1 604 . 67 SER H H 8.82 0.01 1 605 . 67 SER HA H 4.77 0.00 1 606 . 67 SER HB2 H 3.86 0.06 2 607 . 67 SER HB3 H 3.81 0.08 2 608 . 67 SER N N 119.05 0.09 1 609 . 68 ARG C C 176.62 0.00 1 610 . 68 ARG CA C 53.85 0.18 1 611 . 68 ARG CB C 30.19 0.03 1 612 . 68 ARG CD C 42.99 0.05 1 613 . 68 ARG CG C 26.35 0.05 1 614 . 68 ARG H H 8.66 0.01 1 615 . 68 ARG HA H 4.64 0.00 1 616 . 68 ARG HB2 H 1.88 0.01 2 617 . 68 ARG HB3 H 1.53 0.01 2 618 . 68 ARG HD2 H 3.14 0.01 2 619 . 68 ARG HD3 H 3.04 0.01 2 620 . 68 ARG HG2 H 1.33 0.02 2 621 . 68 ARG HG3 H 1.02 0.02 2 622 . 68 ARG N N 128.56 0.10 1 623 . 69 GLY C C 175.66 0.05 1 624 . 69 GLY CA C 46.23 0.10 1 625 . 69 GLY H H 8.30 0.00 1 626 . 69 GLY HA2 H 3.80 0.10 2 627 . 69 GLY HA3 H 3.94 0.01 2 628 . 69 GLY N N 113.35 0.09 1 629 . 70 ALA C C 178.28 0.01 1 630 . 70 ALA CA C 53.65 0.06 1 631 . 70 ALA CB C 18.29 0.13 1 632 . 70 ALA HA H 4.18 0.01 1 633 . 70 ALA HB H 1.42 0.01 1 634 . 71 LEU C C 177.08 0.01 1 635 . 71 LEU CA C 55.12 0.12 1 636 . 71 LEU CB C 41.71 0.02 1 637 . 71 LEU CD1 C 24.68 0.05 1 638 . 71 LEU CD2 C 22.67 0.05 1 639 . 71 LEU CG C 26.81 0.09 1 640 . 71 LEU H H 7.80 0.00 1 641 . 71 LEU HA H 4.30 0.02 1 642 . 71 LEU HB2 H 1.58 0.01 2 643 . 71 LEU HB3 H 1.72 0.04 2 644 . 71 LEU HD1 H 0.91 0.00 1 645 . 71 LEU HD2 H 0.86 0.00 1 646 . 71 LEU HG H 1.60 0.00 1 647 . 71 LEU N N 118.28 0.10 1 648 . 72 GLY C C 172.67 0.00 1 649 . 72 GLY CA C 44.30 0.02 1 650 . 72 GLY H H 7.53 0.00 1 651 . 72 GLY HA2 H 3.71 0.01 2 652 . 72 GLY HA3 H 4.25 0.01 2 653 . 72 GLY N N 107.86 0.14 1 654 . 73 THR C C 173.00 0.00 1 655 . 73 THR CA C 62.25 0.17 1 656 . 73 THR CB C 69.03 0.03 1 657 . 73 THR CG2 C 22.00 0.11 1 658 . 73 THR H H 8.56 0.01 1 659 . 73 THR HA H 4.73 0.00 1 660 . 73 THR HB H 3.76 0.01 1 661 . 73 THR HG2 H 0.94 0.00 1 662 . 73 THR N N 121.54 0.10 1 663 . 74 VAL C C 175.19 0.00 1 664 . 74 VAL CA C 58.99 0.19 1 665 . 74 VAL CB C 35.38 0.03 1 666 . 74 VAL CG1 C 20.51 0.05 1 667 . 74 VAL H H 8.72 0.00 1 668 . 74 VAL HA H 4.96 0.01 1 669 . 74 VAL HB H 1.68 0.01 1 670 . 74 VAL HG1 H 0.93 0.02 1 671 . 74 VAL HG2 H 0.72 0.02 1 672 . 74 VAL N N 125.28 0.11 1 673 . 75 VAL C C 177.16 0.00 1 674 . 75 VAL CA C 63.41 0.15 1 675 . 75 VAL CB C 31.37 0.01 1 676 . 75 VAL CG1 C 21.34 0.05 1 677 . 75 VAL H H 8.52 0.00 1 678 . 75 VAL HA H 4.02 0.01 1 679 . 75 VAL HB H 2.22 0.00 1 680 . 75 VAL HG1 H 0.83 0.01 1 681 . 75 VAL HG2 H 0.95 0.01 1 682 . 75 VAL N N 125.85 0.11 1 683 . 76 GLU C C 175.34 0.00 1 684 . 76 GLU CA C 55.87 0.01 1 685 . 76 GLU CB C 31.32 0.07 1 686 . 76 GLU CG C 35.17 0.17 1 687 . 76 GLU H H 8.23 0.00 1 688 . 76 GLU HA H 4.24 0.01 1 689 . 76 GLU HB2 H 1.57 0.00 2 690 . 76 GLU HB3 H 1.99 0.00 2 691 . 76 GLU HG2 H 2.12 0.00 2 692 . 76 GLU HG3 H 1.98 0.03 2 693 . 76 GLU N N 132.10 0.11 1 694 . 77 LYS C C 175.48 0.01 1 695 . 77 LYS CA C 56.11 0.20 1 696 . 77 LYS CB C 32.87 0.11 1 697 . 77 LYS CD C 28.90 0.05 1 698 . 77 LYS CG C 24.48 0.05 1 699 . 77 LYS H H 8.24 0.00 1 700 . 77 LYS HA H 4.32 0.02 1 701 . 77 LYS HB2 H 1.77 0.07 2 702 . 77 LYS HB3 H 1.75 0.01 2 703 . 77 LYS HD2 H 1.67 0.00 1 704 . 77 LYS HD3 H 1.67 0.02 1 705 . 77 LYS HE2 H 2.98 0.01 2 706 . 77 LYS HG3 H 1.41 0.02 2 707 . 77 LYS N N 121.56 0.10 1 708 . 78 ASN C C 173.09 0.05 1 709 . 78 ASN CA C 51.13 0.03 1 710 . 78 ASN CB C 38.90 0.05 1 711 . 78 ASN H H 8.49 0.00 1 712 . 78 ASN HA H 4.95 0.00 1 713 . 78 ASN HB2 H 2.80 0.00 2 714 . 78 ASN HB3 H 2.65 0.01 2 715 . 78 ASN N N 122.64 0.08 1 716 . 79 PRO C C 176.56 0.00 1 717 . 79 PRO CA C 63.08 0.13 1 718 . 79 PRO CB C 31.99 0.09 1 719 . 79 PRO CD C 50.34 0.04 1 720 . 79 PRO CG C 26.77 0.05 1 721 . 79 PRO HA H 4.39 0.02 1 722 . 79 PRO HB2 H 2.21 0.01 2 723 . 79 PRO HB3 H 1.93 0.03 2 724 . 79 PRO HD2 H 3.76 0.05 2 725 . 79 PRO HD3 H 3.64 0.01 2 726 . 79 PRO HG2 H 1.83 0.00 2 727 . 80 ILE C C 175.92 0.00 1 728 . 80 ILE CA C 61.13 0.36 1 729 . 80 ILE CB C 38.22 0.07 1 730 . 80 ILE CD1 C 12.45 0.05 1 731 . 80 ILE CG1 C 27.16 0.05 1 732 . 80 ILE CG2 C 17.20 0.05 1 733 . 80 ILE H H 8.07 0.00 1 734 . 80 ILE HA H 4.12 0.00 1 735 . 80 ILE HB H 1.85 0.02 1 736 . 80 ILE HD1 H 0.86 0.00 1 737 . 80 ILE HG12 H 1.48 0.00 2 738 . 80 ILE HG13 H 1.19 0.01 2 739 . 80 ILE N N 122.37 0.10 1 740 . 81 VAL C C 175.76 0.00 1 741 . 81 VAL CA C 62.12 0.14 1 742 . 81 VAL CB C 32.61 0.14 1 743 . 81 VAL CG1 C 20.85 0.05 1 744 . 81 VAL H H 8.06 0.00 1 745 . 81 VAL HA H 4.11 0.02 1 746 . 81 VAL HB H 2.03 0.02 1 747 . 81 VAL HG1 H 0.92 0.02 1 748 . 81 VAL N N 126.13 0.11 1 749 . 82 ILE C C 176.27 0.00 1 750 . 82 ILE CA C 60.61 0.05 1 751 . 82 ILE CB C 38.24 0.07 1 752 . 82 ILE CD1 C 12.25 0.05 1 753 . 82 ILE CG1 C 26.85 0.05 1 754 . 82 ILE CG2 C 16.96 0.05 1 755 . 82 ILE H H 8.27 0.00 1 756 . 82 ILE HA H 4.26 0.01 1 757 . 82 ILE HB H 1.87 0.01 1 758 . 82 ILE HD1 H 0.83 0.02 1 759 . 82 ILE HG12 H 1.47 0.02 2 760 . 82 ILE HG13 H 1.19 0.02 2 761 . 82 ILE HG2 H 0.89 0.02 1 762 . 82 ILE N N 127.34 0.10 1 763 . 83 THR C C 174.95 0.01 1 764 . 83 THR CA C 61.60 0.07 1 765 . 83 THR CB C 69.76 0.06 1 766 . 83 THR CG2 C 21.17 0.05 1 767 . 83 THR H H 8.28 0.00 1 768 . 83 THR HA H 4.38 0.00 1 769 . 83 THR HB H 4.22 0.01 1 770 . 83 THR HG2 H 1.20 0.02 1 771 . 83 THR N N 120.22 0.19 1 772 . 84 GLY C C 174.21 0.00 1 773 . 84 GLY CA C 45.19 0.16 1 774 . 84 GLY H H 8.45 0.01 1 775 . 84 GLY HA2 H 3.95 0.00 2 776 . 84 GLY N N 112.93 0.11 1 777 . 85 ALA C C 177.68 0.00 1 778 . 85 ALA CA C 52.78 0.03 1 779 . 85 ALA CB C 18.88 0.07 1 780 . 85 ALA H H 8.19 0.00 1 781 . 85 ALA HA H 4.25 0.01 1 782 . 85 ALA HB H 1.37 0.01 1 783 . 85 ALA N N 125.46 0.11 1 784 . 86 ASP C C 176.42 0.00 1 785 . 86 ASP CA C 54.49 0.04 1 786 . 86 ASP CB C 40.80 0.08 1 787 . 86 ASP H H 8.31 0.00 1 788 . 86 ASP HA H 4.51 0.01 1 789 . 86 ASP HB2 H 2.67 0.01 2 790 . 86 ASP HB3 H 2.78 0.01 2 791 . 86 ASP N N 120.35 0.11 1 792 . 87 ARG C C 176.39 0.38 1 793 . 87 ARG CA C 56.87 0.07 1 794 . 87 ARG CB C 30.32 0.16 1 795 . 87 ARG CD C 42.79 0.05 1 796 . 87 ARG CG C 26.83 0.05 1 797 . 87 ARG H H 8.05 0.00 1 798 . 87 ARG HA H 4.22 0.07 1 799 . 87 ARG HB2 H 1.85 0.03 2 800 . 87 ARG HB3 H 1.77 0.00 2 801 . 87 ARG HD2 H 3.19 0.02 2 802 . 87 ARG HG2 H 1.62 0.02 2 803 . 87 ARG N N 122.18 0.10 1 804 . 88 LEU C C 177.58 0.01 1 805 . 88 LEU CA C 55.52 0.01 1 806 . 88 LEU CB C 41.52 0.21 1 807 . 88 LEU CD1 C 22.97 0.05 1 808 . 88 LEU CG C 24.65 0.05 1 809 . 88 LEU H H 7.99 0.00 1 810 . 88 LEU HA H 4.25 0.02 1 811 . 88 LEU HB2 H 1.57 0.01 2 812 . 88 LEU HB3 H 1.68 0.01 2 813 . 88 LEU HD1 H 0.86 0.02 1 814 . 88 LEU HG H 0.92 0.02 1 815 . 88 LEU N N 122.60 0.11 1 816 . 89 LYS C C 176.58 0.01 1 817 . 89 LYS CA C 62.72 0.02 1 818 . 89 LYS CB C 32.10 0.29 1 819 . 89 LYS CD C 26.59 0.05 1 820 . 89 LYS CG C 24.75 0.05 1 821 . 89 LYS H H 7.99 0.00 1 822 . 89 LYS HA H 4.46 0.01 1 823 . 89 LYS HB2 H 1.92 0.02 2 824 . 89 LYS HB3 H 2.28 0.01 2 825 . 89 LYS HD2 H 2.00 0.00 2 826 . 89 LYS HE2 H 3.56 0.01 2 827 . 89 LYS N N 122.80 0.12 1 828 . 90 ARG C C 174.22 0.03 1 829 . 90 ARG CA C 52.93 0.13 1 830 . 90 ARG CB C 32.00 0.07 1 831 . 90 ARG CD C 45.06 0.05 1 832 . 90 ARG CG C 26.57 0.05 1 833 . 90 ARG H H 8.45 0.00 1 834 . 90 ARG HA H 4.77 0.01 1 835 . 90 ARG HB2 H 2.64 0.02 2 836 . 90 ARG HB3 H 2.58 0.02 2 837 . 90 ARG HD2 H 2.96 0.02 2 838 . 90 ARG HG2 H 1.94 0.02 2 839 . 90 ARG N N 123.79 0.09 1 840 . 91 MET C C 174.47 0.05 1 841 . 91 MET CA C 53.18 0.09 1 842 . 91 MET CB C 33.48 0.05 1 843 . 91 MET H H 8.11 0.01 1 844 . 91 MET HA H 4.32 0.01 1 845 . 91 MET HB2 H 1.87 0.01 2 846 . 91 MET HE H 2.35 0.02 1 847 . 91 MET HG2 H 2.51 0.02 2 848 . 91 MET N N 121.34 0.10 1 849 . 92 GLU C C 175.66 0.00 1 850 . 92 GLU CA C 56.21 0.07 1 851 . 92 GLU CB C 30.33 0.12 1 852 . 92 GLU CG C 31.68 0.05 1 853 . 92 GLU HA H 4.39 0.00 1 854 . 92 GLU HB2 H 2.05 0.01 2 855 . 92 GLU HB3 H 1.91 0.02 2 856 . 92 GLU HG2 H 2.27 0.01 2 857 . 93 LYS C C 175.12 0.00 1 858 . 93 LYS CA C 56.12 0.05 1 859 . 93 LYS CB C 32.92 0.10 1 860 . 93 LYS CD C 28.79 0.05 1 861 . 93 LYS CG C 24.48 0.05 1 862 . 93 LYS H H 8.45 0.00 1 863 . 93 LYS HA H 4.31 0.01 1 864 . 93 LYS HB2 H 1.83 0.00 2 865 . 93 LYS HB3 H 1.72 0.02 2 866 . 93 LYS HD2 H 1.68 0.00 2 867 . 93 LYS HE2 H 2.98 0.02 2 868 . 93 LYS HG2 H 1.42 0.01 2 869 . 93 LYS N N 124.58 0.08 1 870 . 94 ASN C C 176.27 0.00 1 871 . 94 ASN CA C 54.63 0.06 1 872 . 94 ASN CB C 40.97 0.05 1 873 . 94 ASN H H 8.08 0.00 1 874 . 94 ASN HA H 4.49 0.01 1 875 . 94 ASN HB2 H 2.77 0.01 2 876 . 94 ASN HB3 H 2.67 0.00 2 877 . 94 ASN N N 127.75 0.09 1 878 . 95 GLY C C 174.39 0.01 1 879 . 95 GLY CA C 45.34 0.19 1 880 . 95 GLY H H 8.32 0.00 1 881 . 95 GLY HA2 H 3.88 0.01 2 882 . 95 GLY N N 115.65 0.09 1 883 . 96 MET C C 175.97 0.00 1 884 . 96 MET CA C 55.27 0.04 1 885 . 96 MET CB C 32.35 0.17 1 886 . 96 MET CG C 30.41 0.05 1 887 . 96 MET H H 8.32 0.00 1 888 . 96 MET HA H 4.43 0.01 1 889 . 96 MET HB2 H 1.98 0.00 2 890 . 96 MET HE H 1.69 0.02 1 891 . 96 MET HG2 H 2.50 0.02 2 892 . 96 MET N N 121.48 0.13 1 893 . 97 ARG C C 175.55 0.00 1 894 . 97 ARG CA C 55.81 0.12 1 895 . 97 ARG CB C 30.65 0.07 1 896 . 97 ARG CD C 42.89 0.05 1 897 . 97 ARG CG C 26.62 0.05 1 898 . 97 ARG H H 8.19 0.00 1 899 . 97 ARG HA H 4.27 0.01 1 900 . 97 ARG HB2 H 1.67 0.02 2 901 . 97 ARG HB3 H 1.70 0.02 2 902 . 97 ARG HD2 H 3.14 0.02 2 903 . 97 ARG HD3 H 2.97 0.02 2 904 . 97 ARG HG2 H 1.50 0.02 2 905 . 97 ARG HG3 H 1.38 0.02 2 906 . 97 ARG N N 123.79 0.09 1 907 . 98 TYR C C 174.66 0.01 1 908 . 98 TYR CA C 57.25 0.13 1 909 . 98 TYR CB C 38.82 0.07 1 910 . 98 TYR H H 8.16 0.00 1 911 . 98 TYR HA H 4.57 0.01 1 912 . 98 TYR HB2 H 3.01 0.01 2 913 . 98 TYR HB3 H 2.87 0.01 2 914 . 98 TYR N N 123.08 0.12 1 915 . 99 ALA C C 174.30 0.05 1 916 . 99 ALA CA C 49.91 0.11 1 917 . 99 ALA CB C 18.42 0.05 1 918 . 99 ALA H H 8.18 0.00 1 919 . 99 ALA HA H 4.58 0.00 1 920 . 99 ALA HB H 1.28 0.01 1 921 . 99 ALA N N 129.22 0.11 1 922 . 100 PRO C C 177.37 0.00 1 923 . 100 PRO CA C 63.18 0.03 1 924 . 100 PRO CB C 31.79 0.06 1 925 . 100 PRO CD C 50.16 0.05 1 926 . 100 PRO CG C 26.92 0.05 1 927 . 100 PRO HA H 4.36 0.01 1 928 . 100 PRO HB2 H 2.27 0.01 2 929 . 100 PRO HB3 H 1.95 0.02 2 930 . 100 PRO HD2 H 3.57 0.02 2 931 . 100 PRO HG2 H 2.03 0.02 2 932 . 101 GLY C C 173.15 0.00 1 933 . 101 GLY CA C 45.03 0.03 1 934 . 101 GLY H H 8.40 0.00 1 935 . 101 GLY HA2 H 4.01 0.19 2 936 . 101 GLY N N 111.70 0.10 1 937 . 102 GLU C C 181.05 0.05 1 938 . 102 GLU CA C 57.55 0.20 1 939 . 102 GLU CB C 30.77 0.28 1 940 . 102 GLU H H 7.77 0.00 1 941 . 102 GLU HA H 4.14 0.00 1 942 . 102 GLU HB2 H 2.06 0.01 2 943 . 102 GLU HB3 H 1.89 0.00 2 944 . 102 GLU HG2 H 2.28 0.01 2 945 . 102 GLU HG3 H 2.17 0.00 2 946 . 102 GLU N N 127.30 0.10 1 stop_ save_