data_4895 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of the Cold-shock Protein from the Hyperthermophilic Bacterium Thermotoga maritima ; _BMRB_accession_number 4895 _BMRB_flat_file_name bmr4895.str _Entry_type original _Submission_date 2000-11-07 _Accession_date 2000-11-07 _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 Kremer Werner . . 2 Schuler Benjamin . . 3 Harrieder Stefan . . 4 Geyer Matthias . . 5 Gronwald Wolfram . . 6 Welker Christine . . 7 Jaenicke Rainer . . 8 Kalbitzer 'Hans Robert' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 411 "13C chemical shifts" 254 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-11-14 original author . stop_ _Original_release_date 2001-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of the Cold-shock Protein from the Hyperthermophilic Bacterium Thermotoga maritima ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21223006 _PubMed_ID 11322871 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kremer Werner . . 2 Schuler Benjamin . . 3 Harrieder Stefan . . 4 Geyer Matthias . . 5 Gronwald Wolfram . . 6 Welker Christine . . 7 Jaenicke Rainer . . 8 Kalbitzer 'Hans Robert' . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European Journal of Biochemistry' _Journal_volume 268 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2527 _Page_last 2539 _Year 2001 _Details . loop_ _Keyword 'cold shock protein' hyperthermophiles 'Themotoga maritima' 'NMR spectroscopy' 'structure determination' stop_ save_ ################################## # Molecular system description # ################################## save_TmCsp _Saveframe_category molecular_system _Mol_system_name TmCsp _Abbreviation_common TmCsp _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TmCsp full length protein' $Csp 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_Csp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Csp _Name_variant 'cold shock protein' _Abbreviation_common Csp _Molecular_mass 7474 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MRGKVKWFDSKKGYGFITKD EGGDVFVHWSAIEMEGFKTL KEGQVVEFEIQEGKKGPQAA HVKVVE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 LYS 5 VAL 6 LYS 7 TRP 8 PHE 9 ASP 10 SER 11 LYS 12 LYS 13 GLY 14 TYR 15 GLY 16 PHE 17 ILE 18 THR 19 LYS 20 ASP 21 GLU 22 GLY 23 GLY 24 ASP 25 VAL 26 PHE 27 VAL 28 HIS 29 TRP 30 SER 31 ALA 32 ILE 33 GLU 34 MET 35 GLU 36 GLY 37 PHE 38 LYS 39 THR 40 LEU 41 LYS 42 GLU 43 GLY 44 GLN 45 VAL 46 VAL 47 GLU 48 PHE 49 GLU 50 ILE 51 GLN 52 GLU 53 GLY 54 LYS 55 LYS 56 GLY 57 PRO 58 GLN 59 ALA 60 ALA 61 HIS 62 VAL 63 LYS 64 VAL 65 VAL 66 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 1G6P "Solution Nmr Structure Of The Cold Shock Protein From The Hyperthermophilic Bacterium Thermotoga Maritima" 100.00 66 100.00 100.00 1.66e-37 EMBL CAA72105 "cold shock protein [Thermotoga maritima MSB8]" 100.00 66 100.00 100.00 1.66e-37 GB AAD36750 "cold shock protein [Thermotoga maritima MSB8]" 100.00 66 100.00 100.00 1.66e-37 GB ABQ46997 "cold-shock DNA-binding protein family [Thermotoga petrophila RKU-1]" 100.00 66 96.97 100.00 9.54e-37 GB ACB09496 "cold-shock DNA-binding domain protein [Thermotoga sp. RQ2]" 100.00 66 96.97 100.00 9.54e-37 GB ADA67210 "cold-shock DNA-binding domain protein [Thermotoga naphthophila RKU-10]" 100.00 66 96.97 100.00 9.54e-37 GB AGL50615 "Cold shock protein CspG [Thermotoga maritima MSB8]" 100.00 66 100.00 100.00 1.66e-37 REF NP_229483 "cold shock protein [Thermotoga maritima MSB8]" 100.00 66 100.00 100.00 1.66e-37 REF WP_004082199 "cold-shock protein [Thermotoga maritima]" 100.00 66 100.00 100.00 1.66e-37 REF WP_008194648 "cold-shock protein [Thermotoga sp. EMP]" 100.00 66 98.48 100.00 3.63e-37 REF WP_011943539 "MULTISPECIES: cold-shock protein [Thermotoga]" 100.00 66 96.97 100.00 9.54e-37 REF YP_001244573 "cold-shock DNA-binding domain-containing protein [Thermotoga petrophila RKU-1]" 100.00 66 96.97 100.00 9.54e-37 SP O54310 "RecName: Full=Cold shock-like protein [Thermotoga maritima MSB8]" 100.00 66 100.00 100.00 1.66e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Csp . 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 $Csp '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 $Csp 1.5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_6 _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 '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _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 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis DSS H 1 'methyl protons' ppm 0.00 internal direct . internal parallel_to_Bo 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 '2D NOESY' '1H-15N NOESY' '1H-15N TOCSY' HNCA CBCA(CO)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 'TmCsp full length protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET C C 170.48 . . 2 . 1 MET CA C 54.68 . . 3 . 1 MET HA H 4.04 . . 4 . 1 MET CB C 32.71 . . 5 . 1 MET HB2 H 1.61 . . 6 . 1 MET HB3 H 1.61 . . 7 . 1 MET HG2 H 2.02 . . 8 . 1 MET HG3 H 2.2 . . 9 . 1 MET HE H 2.1 . . 10 . 2 ARG N N 120.7 . . 11 . 2 ARG H H 8.5 . . 12 . 2 ARG C C 176.41 . . 13 . 2 ARG CA C 54.11 . . 14 . 2 ARG HA H 5.53 . . 15 . 2 ARG CB C 33.75 . . 16 . 2 ARG HB2 H 1.88 . . 17 . 2 ARG HB3 H 1.91 . . 18 . 2 ARG HG2 H 1.75 . . 19 . 2 ARG HG3 H 1.76 . . 20 . 2 ARG HD2 H 3.17 . . 21 . 2 ARG HD3 H 3.21 . . 22 . 2 ARG HE H 7.66 . . 23 . 2 ARG CG C 28.05 . . 24 . 2 ARG CD C 43.55 . . 25 . 3 GLY N N 109.1 . . 26 . 3 GLY H H 8.72 . . 27 . 3 GLY C C 171.57 . . 28 . 3 GLY CA C 45.9 . . 29 . 3 GLY HA2 H 4.66 . . 30 . 3 GLY HA3 H 3.98 . . 31 . 4 LYS N N 119.8 . . 32 . 4 LYS H H 8.59 . . 33 . 4 LYS C C 176.09 . . 34 . 4 LYS CA C 54 . . 35 . 4 LYS HA H 5.6 . . 36 . 4 LYS CB C 36.51 . . 37 . 4 LYS HB2 H 1.65 . . 38 . 4 LYS HB3 H 1.61 . . 39 . 4 LYS HG2 H 1.48 . . 40 . 4 LYS HG3 H 1.39 . . 41 . 4 LYS HD2 H 1.68 . . 42 . 4 LYS HD3 H 1.74 . . 43 . 4 LYS HE2 H 3.03 . . 44 . 4 LYS HE3 H 3.03 . . 45 . 4 LYS CG C 24.91 . . 46 . 4 LYS CD C 29.13 . . 47 . 4 LYS CE C 41.86 . . 48 . 5 VAL N N 123.9 . . 49 . 5 VAL H H 9.07 . . 50 . 5 VAL C C 175.47 . . 51 . 5 VAL CA C 64.95 . . 52 . 5 VAL HA H 3.52 . . 53 . 5 VAL CB C 31.61 . . 54 . 5 VAL HB H 2.39 . . 55 . 5 VAL HG1 H 0.53 . . 56 . 5 VAL HG2 H 0.92 . . 57 . 5 VAL CG1 C 20.84 . . 58 . 5 VAL CG2 C 23.96 . . 59 . 6 LYS N N 135.9 . . 60 . 6 LYS H H 9.24 . . 61 . 6 LYS C C 176.87 . . 62 . 6 LYS CA C 58.76 . . 63 . 6 LYS HA H 4.26 . . 64 . 6 LYS CB C 34.25 . . 65 . 6 LYS HB2 H 1.58 . . 66 . 6 LYS HB3 H 2.09 . . 67 . 6 LYS HG2 H 1.59 . . 68 . 6 LYS HG3 H 1.63 . . 69 . 6 LYS HD2 H 1.74 . . 70 . 6 LYS HD3 H 1.74 . . 71 . 6 LYS HE2 H 3.03 . . 72 . 6 LYS HE3 H 3.03 . . 73 . 6 LYS CG C 25.38 . . 74 . 6 LYS CD C 29.13 . . 75 . 7 TRP N N 111 . . 76 . 7 TRP H H 7.55 . . 77 . 7 TRP C C 173.44 . . 78 . 7 TRP CA C 56.14 . . 79 . 7 TRP HA H 4.63 . . 80 . 7 TRP CB C 30.91 . . 81 . 7 TRP HB2 H 3.46 . . 82 . 7 TRP HB3 H 3.54 . . 83 . 7 TRP HD1 H 7.08 . . 84 . 7 TRP HE1 H 10.38 . . 85 . 7 TRP HE3 H 7.59 . . 86 . 7 TRP HZ2 H 7.67 . . 87 . 7 TRP HZ3 H 6.81 . . 88 . 7 TRP HH2 H 7.31 . . 89 . 7 TRP NE1 N 130 . . 90 . 8 PHE N N 121 . . 91 . 8 PHE H H 9 . . 92 . 8 PHE C C 172.35 . . 93 . 8 PHE CA C 59.4 . . 94 . 8 PHE HA H 4.22 . . 95 . 8 PHE CB C 42.13 . . 96 . 8 PHE HB2 H 2.38 . . 97 . 8 PHE HB3 H 2.78 . . 98 . 8 PHE HD1 H 6.73 . . 99 . 8 PHE HD2 H 6.73 . . 100 . 8 PHE HE1 H 7.04 . . 101 . 8 PHE HE2 H 7.04 . . 102 . 9 ASP N N 128.6 . . 103 . 9 ASP H H 8.03 . . 104 . 9 ASP C C 174.07 . . 105 . 9 ASP CA C 52.22 . . 106 . 9 ASP HA H 4.92 . . 107 . 9 ASP CB C 42.48 . . 108 . 9 ASP HB2 H 2.68 . . 109 . 9 ASP HB3 H 2.48 . . 110 . 10 SER N N 122.8 . . 111 . 10 SER H H 9.12 . . 112 . 10 SER C C 175.31 . . 113 . 10 SER CA C 55.98 . . 114 . 10 SER HA H 4.22 . . 115 . 10 SER CB C 63.26 . . 116 . 10 SER HB2 H 4.66 . . 117 . 10 SER HB3 H 4.12 . . 118 . 11 LYS N N 121.9 . . 119 . 11 LYS H H 8.29 . . 120 . 11 LYS C C 178.59 . . 121 . 11 LYS CA C 58.41 . . 122 . 11 LYS HA H 4.21 . . 123 . 11 LYS CB C 31.85 . . 124 . 11 LYS HB2 H 2.0 . . 125 . 11 LYS HB3 H 1.92 . . 126 . 11 LYS HG2 H 1.5 . . 127 . 11 LYS HG3 H 1.42 . . 128 . 11 LYS HD2 H 1.72 . . 129 . 11 LYS HD3 H 1.72 . . 130 . 11 LYS HE2 H 3.01 . . 131 . 11 LYS HE3 H 3.01 . . 132 . 11 LYS CG C 24.91 . . 133 . 11 LYS CD C 28.5 . . 134 . 12 LYS N N 117.6 . . 135 . 12 LYS H H 7.76 . . 136 . 12 LYS C C 177.65 . . 137 . 12 LYS CA C 57.17 . . 138 . 12 LYS HA H 4.2 . . 139 . 12 LYS CB C 33.43 . . 140 . 12 LYS HB2 H 1.74 . . 141 . 12 LYS HB3 H 1.22 . . 142 . 12 LYS HG2 H 1.48 . . 143 . 12 LYS HG3 H 1.38 . . 144 . 12 LYS HD2 H 1.78 . . 145 . 12 LYS HD3 H 1.61 . . 146 . 12 LYS HE2 H 3.05 . . 147 . 12 LYS HE3 H 3.05 . . 148 . 12 LYS CG C 25.85 . . 149 . 12 LYS CD C 29.36 . . 150 . 13 GLY N N 106.9 . . 151 . 13 GLY H H 8.32 . . 152 . 13 GLY C C 172.04 . . 153 . 13 GLY CA C 46.12 . . 154 . 13 GLY HA2 H 4.17 . . 155 . 13 GLY HA3 H 3.73 . . 156 . 14 TYR N N 112.2 . . 157 . 14 TYR H H 6.65 . . 158 . 14 TYR C C 171.57 . . 159 . 14 TYR CA C 55.25 . . 160 . 14 TYR HA H 4.87 . . 161 . 14 TYR CB C 40.94 . . 162 . 14 TYR HB2 H 2.97 . . 163 . 14 TYR HB3 H 2.82 . . 164 . 14 TYR HD1 H 7.36 . . 165 . 14 TYR HD2 H 7.36 . . 166 . 14 TYR HE1 H 7.31 . . 167 . 14 TYR HE2 H 7.31 . . 168 . 15 GLY N N 104.7 . . 169 . 15 GLY H H 7.98 . . 170 . 15 GLY C C 170.48 . . 171 . 15 GLY CA C 45.07 . . 172 . 15 GLY HA2 H 3.89 . . 173 . 15 GLY HA3 H 2.69 . . 174 . 16 PHE N N 114.7 . . 175 . 16 PHE H H 7.95 . . 176 . 16 PHE C C 174.38 . . 177 . 16 PHE HA H 5.18 . . 178 . 16 PHE CB C 44.68 . . 179 . 16 PHE HB2 H 2.59 . . 180 . 16 PHE HB3 H 2.24 . . 181 . 16 PHE HD1 H 6.85 . . 182 . 16 PHE HD2 H 6.85 . . 183 . 16 PHE HE1 H 7.59 . . 184 . 16 PHE HE2 H 7.59 . . 185 . 17 ILE N N 122.4 . . 186 . 17 ILE H H 9.32 . . 187 . 17 ILE C C 174.53 . . 188 . 17 ILE CA C 59.4 . . 189 . 17 ILE HA H 4.18 . . 190 . 17 ILE CB C 42.12 . . 191 . 17 ILE HB H 1.01 . . 192 . 17 ILE HG12 H 0.37 . . 193 . 17 ILE HG13 H 1.2 . . 194 . 17 ILE HG2 H 0.18 . . 195 . 17 ILE CG1 C 27.8 . . 196 . 17 ILE CG2 C 17.81 . . 197 . 17 ILE CD1 C 13.8 . . 198 . 18 THR N N 124.8 . . 199 . 18 THR H H 9.35 . . 200 . 18 THR C C 175.63 . . 201 . 18 THR CA C 61.69 . . 202 . 18 THR HA H 5.16 . . 203 . 18 THR CB C 69.78 . . 204 . 18 THR HB H 3.85 . . 205 . 18 THR HG2 H 1.36 . . 206 . 18 THR CG2 C 22.3 . . 207 . 19 LYS N N 130.1 . . 208 . 19 LYS H H 9.42 . . 209 . 19 LYS C C 177.81 . . 210 . 19 LYS CA C 57.63 . . 211 . 19 LYS HA H 4.3 . . 212 . 19 LYS CB C 32.63 . . 213 . 19 LYS HB2 H 2.19 . . 214 . 19 LYS HB3 H 1.9 . . 215 . 19 LYS HG2 H 1.69 . . 216 . 19 LYS HG3 H 1.63 . . 217 . 19 LYS HD2 H 1.78 . . 218 . 19 LYS HD3 H 1.78 . . 219 . 19 LYS HE2 H 3.15 . . 220 . 19 LYS HE3 H 2.75 . . 221 . 19 LYS CG C 25.38 . . 222 . 19 LYS CD C 29.36 . . 223 . 19 LYS CE C 40.9 . . 224 . 20 ASP N N 126.2 . . 225 . 20 ASP H H 9 . . 226 . 20 ASP C C 178.28 . . 227 . 20 ASP CA C 57.79 . . 228 . 20 ASP HA H 4.45 . . 229 . 20 ASP CB C 39.56 . . 230 . 20 ASP HB2 H 2.68 . . 231 . 20 ASP HB3 H 2.7 . . 232 . 21 GLU N N 114.4 . . 233 . 21 GLU H H 8.47 . . 234 . 21 GLU C C 175.94 . . 235 . 21 GLU CA C 56.71 . . 236 . 21 GLU HA H 4.38 . . 237 . 21 GLU CB C 29.35 . . 238 . 21 GLU HB2 H 2.16 . . 239 . 21 GLU HB3 H 2.22 . . 240 . 21 GLU HG2 H 2.38 . . 241 . 21 GLU HG3 H 2.36 . . 242 . 21 GLU CG C 35.9 . . 243 . 22 GLY N N 110.7 . . 244 . 22 GLY H H 7.82 . . 245 . 22 GLY C C 173.29 . . 246 . 22 GLY CA C 44.46 . . 247 . 22 GLY HA2 H 4.53 . . 248 . 22 GLY HA3 H 3.63 . . 249 . 23 GLY N N 111.8 . . 250 . 23 GLY H H 8.3 . . 251 . 23 GLY C C 172.04 . . 252 . 23 GLY CA C 44.3 . . 253 . 23 GLY HA2 H 4.5 . . 254 . 23 GLY HA3 H 3.72 . . 255 . 24 ASP N N 120.4 . . 256 . 24 ASP H H 8.38 . . 257 . 24 ASP C C 177.34 . . 258 . 24 ASP CA C 53.28 . . 259 . 24 ASP HA H 5.95 . . 260 . 24 ASP CB C 43.13 . . 261 . 24 ASP HB2 H 2.57 . . 262 . 24 ASP HB3 H 2.48 . . 263 . 25 VAL N N 119.7 . . 264 . 25 VAL H H 9.77 . . 265 . 25 VAL C C 173.29 . . 266 . 25 VAL CA C 60.28 . . 267 . 25 VAL HA H 4.58 . . 268 . 25 VAL CB C 35.36 . . 269 . 25 VAL HB H 1.75 . . 270 . 25 VAL HG1 H 0.79 . . 271 . 25 VAL HG2 H 0.93 . . 272 . 25 VAL CG1 C 20.7 . . 273 . 25 VAL CG2 C 21.39 . . 274 . 26 PHE N N 129.9 . . 275 . 26 PHE H H 8.5 . . 276 . 26 PHE C C 172.51 . . 277 . 26 PHE CA C 58.63 . . 278 . 26 PHE HA H 3.74 . . 279 . 26 PHE CB C 40.3 . . 280 . 26 PHE HB2 H 3.06 . . 281 . 26 PHE HB3 H 2.75 . . 282 . 26 PHE HD1 H 6.82 . . 283 . 26 PHE HD2 H 6.82 . . 284 . 26 PHE HE1 H 6.93 . . 285 . 26 PHE HE2 H 6.93 . . 286 . 27 VAL N N 123.8 . . 287 . 27 VAL H H 7.71 . . 288 . 27 VAL C C 169.86 . . 289 . 27 VAL CA C 58.1 . . 290 . 27 VAL HA H 4.5 . . 291 . 27 VAL CB C 34.33 . . 292 . 27 VAL HB H 1.44 . . 293 . 27 VAL HG1 H 0.46 . . 294 . 27 VAL HG2 H 0.59 . . 295 . 27 VAL CG1 C 18.0 . . 296 . 27 VAL CG2 C 28.8 . . 297 . 28 HIS N N 127.5 . . 298 . 28 HIS H H 8.67 . . 299 . 28 HIS C C 176.72 . . 300 . 28 HIS CA C 55.79 . . 301 . 28 HIS HA H 4.72 . . 302 . 28 HIS CB C 34.24 . . 303 . 28 HIS HB2 H 2.79 . . 304 . 28 HIS HB3 H 3.12 . . 305 . 28 HIS HD2 H 8.12 . . 306 . 28 HIS HE1 H 8.44 . . 307 . 29 TRP N N 123.7 . . 308 . 29 TRP H H 8.15 . . 309 . 29 TRP C C 176.72 . . 310 . 29 TRP CA C 59.5 . . 311 . 29 TRP HA H 4.07 . . 312 . 29 TRP CB C 27.3 . . 313 . 29 TRP HB2 H 3.12 . . 314 . 29 TRP HB3 H 3.47 . . 315 . 29 TRP HD1 H 7.44 . . 316 . 29 TRP HE1 H 10.36 . . 317 . 29 TRP HE3 H 7.35 . . 318 . 29 TRP HZ2 H 7.65 . . 319 . 29 TRP HZ3 H 7.1 . . 320 . 29 TRP HH2 H 7.31 . . 321 . 29 TRP NE1 N 130.5 . . 322 . 30 SER N N 117.1 . . 323 . 30 SER H H 7.27 . . 324 . 30 SER C C 174.69 . . 325 . 30 SER CA C 60.77 . . 326 . 30 SER HA H 3.43 . . 327 . 30 SER CB C 62.36 . . 328 . 30 SER HB2 H 2.73 . . 329 . 30 SER HB3 H 3.6 . . 330 . 31 ALA N N 124.8 . . 331 . 31 ALA H H 7.97 . . 332 . 31 ALA C C 176.41 . . 333 . 31 ALA CA C 51.96 . . 334 . 31 ALA HA H 4.48 . . 335 . 31 ALA CB C 21 . . 336 . 31 ALA HB H 1.54 . . 337 . 32 ILE N N 118 . . 338 . 32 ILE H H 7.35 . . 339 . 32 ILE C C 175.78 . . 340 . 32 ILE CA C 62.54 . . 341 . 32 ILE HA H 3.86 . . 342 . 32 ILE CB C 37.95 . . 343 . 32 ILE HB H 1.81 . . 344 . 32 ILE HG12 H 0.3 . . 345 . 32 ILE HG13 H 1.58 . . 346 . 32 ILE HG2 H 0.72 . . 347 . 32 ILE HD1 H 0.41 . . 348 . 32 ILE CG1 C 27.5 . . 349 . 32 ILE CG2 C 17.88 . . 350 . 32 ILE CD1 C 14.65 . . 351 . 33 GLU N N 131.9 . . 352 . 33 GLU H H 9.25 . . 353 . 33 GLU C C 174.69 . . 354 . 33 GLU CA C 55.24 . . 355 . 33 GLU HA H 4.56 . . 356 . 33 GLU CB C 28.85 . . 357 . 33 GLU HB2 H 1.78 . . 358 . 33 GLU HB3 H 1.94 . . 359 . 33 GLU HG2 H 2.24 . . 360 . 33 GLU HG3 H 2.22 . . 361 . 33 GLU CG C 35.9 . . 362 . 34 MET N N 119.8 . . 363 . 34 MET H H 7.45 . . 364 . 34 MET C C 174.53 . . 365 . 34 MET CA C 54.52 . . 366 . 34 MET HA H 4.65 . . 367 . 34 MET CB C 35.11 . . 368 . 34 MET HB2 H 1.96 . . 369 . 34 MET HB3 H 2.07 . . 370 . 34 MET HG2 H 2.4 . . 371 . 34 MET HG3 H 2.46 . . 372 . 34 MET CG C 31.0 . . 373 . 35 GLU N N 122.5 . . 374 . 35 GLU H H 8.65 . . 375 . 35 GLU C C 176.87 . . 376 . 35 GLU CA C 56.73 . . 377 . 35 GLU HA H 4.26 . . 378 . 35 GLU CB C 29.93 . . 379 . 35 GLU HB2 H 1.97 . . 380 . 35 GLU HB3 H 2.04 . . 381 . 35 GLU HG2 H 2.3 . . 382 . 35 GLU HG3 H 2.3 . . 383 . 35 GLU CG C 6.16 . . 384 . 36 GLY N N 110.2 . . 385 . 36 GLY H H 8.56 . . 386 . 36 GLY C C 173.6 . . 387 . 36 GLY CA C 45.07 . . 388 . 36 GLY HA2 H 4.04 . . 389 . 36 GLY HA3 H 3.69 . . 390 . 37 PHE N N 121.3 . . 391 . 37 PHE H H 8.05 . . 392 . 37 PHE C C 175.31 . . 393 . 37 PHE CA C 57.91 . . 394 . 37 PHE HA H 4.44 . . 395 . 37 PHE CB C 39.27 . . 396 . 37 PHE HB2 H 3.0 . . 397 . 37 PHE HB3 H 3.04 . . 398 . 37 PHE HD1 H 7.19 . . 399 . 37 PHE HD2 H 7.19 . . 400 . 37 PHE HE1 H 7.27 . . 401 . 37 PHE HE2 H 7.27 . . 402 . 37 PHE HZ H 7.24 . . 403 . 38 LYS N N 124.6 . . 404 . 38 LYS H H 8.14 . . 405 . 38 LYS C C 173.91 . . 406 . 38 LYS CA C 55.82 . . 407 . 38 LYS HA H 4.24 . . 408 . 38 LYS CB C 32.5 . . 409 . 38 LYS HB2 H 1.79 . . 410 . 38 LYS HB3 H 1.85 . . 411 . 38 LYS HG2 H 1.4 . . 412 . 38 LYS HG3 H 1.55 . . 413 . 38 LYS HD2 H 1.74 . . 414 . 38 LYS HD3 H 1.87 . . 415 . 38 LYS HE2 H 3.11 . . 416 . 38 LYS HE3 H 3.2 . . 417 . 38 LYS CG C 24.67 . . 418 . 38 LYS CD C 32.6 . . 419 . 38 LYS CE C 42.25 . . 420 . 39 THR N N 114.4 . . 421 . 39 THR H H 7.37 . . 422 . 39 THR C C 170.95 . . 423 . 39 THR CA C 59.99 . . 424 . 39 THR HA H 3.97 . . 425 . 39 THR CB C 69.63 . . 426 . 39 THR HB H 3.83 . . 427 . 39 THR HG2 H 0.95 . . 428 . 39 THR CG2 C 19.5 . . 429 . 40 LEU N N 119.7 . . 430 . 40 LEU H H 5.9 . . 431 . 40 LEU C C 174.22 . . 432 . 40 LEU CA C 52.49 . . 433 . 40 LEU HA H 4.53 . . 434 . 40 LEU CB C 45.57 . . 435 . 40 LEU HB2 H 0.4 . . 436 . 40 LEU HB3 H 1.1 . . 437 . 40 LEU HG H 0.76 . . 438 . 40 LEU HD1 H 0.27 . . 439 . 40 LEU HD2 H 0.48 . . 440 . 40 LEU CD1 C 25.38 . . 441 . 40 LEU CD2 C 22.57 . . 442 . 41 LYS N N 118.5 . . 443 . 41 LYS H H 8.26 . . 444 . 41 LYS C C 175 . . 445 . 41 LYS CA C 54.06 . . 446 . 41 LYS HA H 4.55 . . 447 . 41 LYS CB C 35.26 . . 448 . 41 LYS HB2 H 1.75 . . 449 . 41 LYS HB3 H 1.5 . . 450 . 41 LYS HG2 H 1.32 . . 451 . 41 LYS HG3 H 1.38 . . 452 . 41 LYS HD2 H 1.65 . . 453 . 41 LYS HD3 H 1.65 . . 454 . 41 LYS HE2 H 2.94 . . 455 . 41 LYS HE3 H 2.94 . . 456 . 41 LYS CG C 24.3 . . 457 . 41 LYS CD C 28.7 . . 458 . 42 GLU N N 121.3 . . 459 . 42 GLU H H 8.72 . . 460 . 42 GLU C C 176.72 . . 461 . 42 GLU CA C 58.1 . . 462 . 42 GLU HA H 3.56 . . 463 . 42 GLU CB C 29.4 . . 464 . 42 GLU HB2 H 2.13 . . 465 . 42 GLU HB3 H 2.04 . . 466 . 42 GLU HG2 H 2.56 . . 467 . 42 GLU HG3 H 2.32 . . 468 . 42 GLU CG C 35.46 . . 469 . 43 GLY N N 112.9 . . 470 . 43 GLY H H 9.05 . . 471 . 43 GLY C C 174.38 . . 472 . 43 GLY CA C 44.95 . . 473 . 43 GLY HA2 H 4.41 . . 474 . 43 GLY HA3 H 3.57 . . 475 . 44 GLN N N 118.8 . . 476 . 44 GLN H H 7.73 . . 477 . 44 GLN C C 175.31 . . 478 . 44 GLN CA C 57.63 . . 479 . 44 GLN HA H 4.24 . . 480 . 44 GLN CB C 29.55 . . 481 . 44 GLN HB2 H 2.2 . . 482 . 44 GLN HB3 H 1.79 . . 483 . 44 GLN HG2 H 2.43 . . 484 . 44 GLN HG3 H 2.36 . . 485 . 44 GLN HE21 H 7.44 . . 486 . 44 GLN HE22 H 6.78 . . 487 . 44 GLN CG C 41.55 . . 488 . 44 GLN NE2 N 111.3 . . 489 . 45 VAL N N 125.2 . . 490 . 45 VAL H H 8.84 . . 491 . 45 VAL C C 175.78 . . 492 . 45 VAL CA C 62.97 . . 493 . 45 VAL HA H 4.54 . . 494 . 45 VAL CB C 31.6 . . 495 . 45 VAL HB H 2.15 . . 496 . 45 VAL HG1 H 1.12 . . 497 . 45 VAL HG2 H 1.05 . . 498 . 45 VAL CG1 C 21.86 . . 499 . 45 VAL CG2 C 23.03 . . 500 . 46 VAL N N 117.5 . . 501 . 46 VAL H H 8.42 . . 502 . 46 VAL C C 174.22 . . 503 . 46 VAL CA C 57.63 . . 504 . 46 VAL HA H 5.53 . . 505 . 46 VAL CB C 36.24 . . 506 . 46 VAL HB H 2 . . 507 . 46 VAL HG1 H 0.54 . . 508 . 46 VAL HG2 H 0.59 . . 509 . 46 VAL CG1 C 18.83 . . 510 . 46 VAL CG2 C 22.77 . . 511 . 47 GLU N N 120.9 . . 512 . 47 GLU H H 9 . . 513 . 47 GLU C C 175.16 . . 514 . 47 GLU CA C 54.22 . . 515 . 47 GLU HA H 5.43 . . 516 . 47 GLU CB C 33.08 . . 517 . 47 GLU HB2 H 1.98 . . 518 . 47 GLU HB3 H 1.86 . . 519 . 47 GLU HG2 H 2.23 . . 520 . 47 GLU HG3 H 2.29 . . 521 . 47 GLU CG C 36.77 . . 522 . 48 PHE N N 117.6 . . 523 . 48 PHE H H 8.48 . . 524 . 48 PHE C C 172.35 . . 525 . 48 PHE CA C 56.17 . . 526 . 48 PHE HA H 5.2 . . 527 . 48 PHE CB C 41.23 . . 528 . 48 PHE HB2 H 3.1 . . 529 . 48 PHE HB3 H 3.12 . . 530 . 48 PHE HD1 H 6.86 . . 531 . 48 PHE HD2 H 6.86 . . 532 . 48 PHE HE1 H 7.59 . . 533 . 48 PHE HE2 H 7.59 . . 534 . 49 GLU N N 117.6 . . 535 . 49 GLU H H 8.82 . . 536 . 49 GLU C C 175.31 . . 537 . 49 GLU CA C 53.56 . . 538 . 49 GLU HA H 4.74 . . 539 . 49 GLU CB C 33.13 . . 540 . 49 GLU HB2 H 2.19 . . 541 . 49 GLU HB3 H 2.22 . . 542 . 49 GLU HG2 H 2.29 . . 543 . 49 GLU HG3 H 2.34 . . 544 . 49 GLU CG C 33.41 . . 545 . 50 ILE N N 121 . . 546 . 50 ILE H H 8.82 . . 547 . 50 ILE C C 175 . . 548 . 50 ILE CA C 60.34 . . 549 . 50 ILE HA H 4.86 . . 550 . 50 ILE CB C 39.28 . . 551 . 50 ILE HB H 1.83 . . 552 . 50 ILE HG12 H 1.18 . . 553 . 50 ILE HG13 H 1.71 . . 554 . 50 ILE HG2 H 0.92 . . 555 . 50 ILE HD1 H 1.01 . . 556 . 50 ILE CG1 C 28.41 . . 557 . 50 ILE CG2 C 17.9 . . 558 . 50 ILE CD1 C 13.27 . . 559 . 51 GLN N N 126.3 . . 560 . 51 GLN H H 9.18 . . 561 . 51 GLN C C 174.69 . . 562 . 51 GLN CA C 53.57 . . 563 . 51 GLN HA H 4.72 . . 564 . 51 GLN CB C 31.86 . . 565 . 51 GLN HB2 H 1.85 . . 566 . 51 GLN HB3 H 1.97 . . 567 . 51 GLN HG2 H 2.18 . . 568 . 51 GLN HG3 H 2.26 . . 569 . 51 GLN HE21 H 7.5 . . 570 . 51 GLN HE22 H 6.84 . . 571 . 51 GLN CG C 33.58 . . 572 . 51 GLN NE2 N 111.2 . . 573 . 52 GLU N N 124.1 . . 574 . 52 GLU H H 8.78 . . 575 . 52 GLU C C 176.25 . . 576 . 52 GLU CA C 56.56 . . 577 . 52 GLU HA H 4.3 . . 578 . 52 GLU CB C 29.48 . . 579 . 52 GLU HB2 H 1.88 . . 580 . 52 GLU HB3 H 2.0 . . 581 . 52 GLU HG2 H 2.19 . . 582 . 52 GLU HG3 H 2.26 . . 583 . 52 GLU CG C 36.15 . . 584 . 53 GLY N N 112.6 . . 585 . 53 GLY H H 7.88 . . 586 . 53 GLY C C 175 . . 587 . 53 GLY CA C 44.2 . . 588 . 53 GLY HA2 H 4.41 . . 589 . 53 GLY HA3 H 3.88 . . 590 . 54 LYS N N 120.3 . . 591 . 54 LYS H H 8.63 . . 592 . 54 LYS C C 175.78 . . 593 . 54 LYS CA C 53.27 . . 594 . 54 LYS HA H 4.06 . . 595 . 54 LYS CB C 33.77 . . 596 . 54 LYS HB2 H 1.85 . . 597 . 54 LYS HB3 H 1.8 . . 598 . 54 LYS HG2 H 1.44 . . 599 . 54 LYS HG3 H 1.49 . . 600 . 54 LYS HD2 H 1.69 . . 601 . 54 LYS HD3 H 1.69 . . 602 . 54 LYS HE2 H 2.98 . . 603 . 54 LYS HE3 H 2.98 . . 604 . 54 LYS CG C 24.8 . . 605 . 54 LYS CD C 28.66 . . 606 . 55 LYS N N 119.1 . . 607 . 55 LYS H H 8.41 . . 608 . 55 LYS C C 175.78 . . 609 . 55 LYS CA C 54 . . 610 . 55 LYS HA H 4.42 . . 611 . 55 LYS CB C 31.78 . . 612 . 55 LYS HB2 H 1.81 . . 613 . 55 LYS HB3 H 1.45 . . 614 . 55 LYS HG2 H 1.21 . . 615 . 55 LYS HG3 H 1.19 . . 616 . 55 LYS HD2 H 1.43 . . 617 . 55 LYS HD3 H 1.5 . . 618 . 55 LYS HE2 H 2.81 . . 619 . 55 LYS CG C 24.44 . . 620 . 55 LYS CD C 28.42 . . 621 . 56 GLY N N 108.2 . . 622 . 56 GLY H H 7.39 . . 623 . 56 GLY CA C 43.96 . . 624 . 56 GLY HA2 H 4.55 . . 625 . 56 GLY HA3 H 3.93 . . 626 . 57 PRO C C 176.72 . . 627 . 57 PRO CA C 63.09 . . 628 . 57 PRO HA H 4.78 . . 629 . 57 PRO CB C 32.39 . . 630 . 57 PRO HB2 H 1.87 . . 631 . 57 PRO HB3 H 2.34 . . 632 . 57 PRO HG2 H 2.24 . . 633 . 57 PRO HG3 H 2.18 . . 634 . 57 PRO HD2 H 3.76 . . 635 . 57 PRO HD3 H 3.76 . . 636 . 57 PRO CG C 36.16 . . 637 . 57 PRO CD C 49.52 . . 638 . 58 GLN N N 119.5 . . 639 . 58 GLN H H 9.03 . . 640 . 58 GLN C C 173.44 . . 641 . 58 GLN CA C 53.7 . . 642 . 58 GLN HA H 5.21 . . 643 . 58 GLN CB C 32.52 . . 644 . 58 GLN HB2 H 2.19 . . 645 . 58 GLN HB3 H 2.24 . . 646 . 58 GLN HG2 H 2.21 . . 647 . 58 GLN HG3 H 2.32 . . 648 . 58 GLN HE21 H 7.74 . . 649 . 58 GLN HE22 H 6.67 . . 650 . 58 GLN CG C 32.4 . . 651 . 58 GLN NE2 N 112 . . 652 . 59 ALA N N 123.1 . . 653 . 59 ALA H H 8.85 . . 654 . 59 ALA C C 175.94 . . 655 . 59 ALA CA C 51.32 . . 656 . 59 ALA HA H 4.89 . . 657 . 59 ALA CB C 20.16 . . 658 . 59 ALA HB H 0.89 . . 659 . 60 ALA N N 123.1 . . 660 . 60 ALA H H 9.24 . . 661 . 60 ALA C C 175.31 . . 662 . 60 ALA CA C 50.28 . . 663 . 60 ALA HA H 4.6 . . 664 . 60 ALA CB C 23.04 . . 665 . 60 ALA HB H 1.1 . . 666 . 61 HIS N N 117.7 . . 667 . 61 HIS H H 9.13 . . 668 . 61 HIS C C 173.29 . . 669 . 61 HIS CA C 55.82 . . 670 . 61 HIS HA H 4.15 . . 671 . 61 HIS CB C 26.41 . . 672 . 61 HIS HB2 H 3.34 . . 673 . 61 HIS HB3 H 3.11 . . 674 . 61 HIS HD2 H 7.08 . . 675 . 61 HIS HE1 H 8.56 . . 676 . 62 VAL N N 117.8 . . 677 . 62 VAL H H 8.33 . . 678 . 62 VAL C C 175.78 . . 679 . 62 VAL CA C 63.18 . . 680 . 62 VAL HA H 4.43 . . 681 . 62 VAL CB C 31.63 . . 682 . 62 VAL HB H 1.78 . . 683 . 62 VAL HG1 H 0.61 . . 684 . 62 VAL HG2 H 0.61 . . 685 . 62 VAL CG1 C 21.63 . . 686 . 62 VAL CG2 C 22.33 . . 687 . 63 LYS N N 126.6 . . 688 . 63 LYS H H 9.21 . . 689 . 63 LYS C C 175.47 . . 690 . 63 LYS CA C 54.16 . . 691 . 63 LYS HA H 4.77 . . 692 . 63 LYS CB C 35.39 . . 693 . 63 LYS HB2 H 1.86 . . 694 . 63 LYS HB3 H 1.7 . . 695 . 63 LYS HG2 H 1.48 . . 696 . 63 LYS HG3 H 1.52 . . 697 . 63 LYS HD2 H 1.72 . . 698 . 63 LYS HD3 H 1.72 . . 699 . 63 LYS HE2 H 2.99 . . 700 . 63 LYS HE3 H 2.99 . . 701 . 63 LYS CG C 24.44 . . 702 . 63 LYS CD C 29.12 . . 703 . 64 VAL N N 123.2 . . 704 . 64 VAL H H 8.29 . . 705 . 64 VAL C C 176.51 . . 706 . 64 VAL CA C 62.98 . . 707 . 64 VAL HA H 4.28 . . 708 . 64 VAL CB C 32.22 . . 709 . 64 VAL HB H 1.87 . . 710 . 64 VAL HG1 H 0.75 . . 711 . 64 VAL HG2 H 0.92 . . 712 . 64 VAL CG1 C 21.86 . . 713 . 64 VAL CG2 C 21.39 . . 714 . 65 VAL N N 127.5 . . 715 . 65 VAL H H 8.6 . . 716 . 65 VAL C C 174.69 . . 717 . 65 VAL CA C 62.13 . . 718 . 65 VAL HA H 4.21 . . 719 . 65 VAL CB C 32.55 . . 720 . 65 VAL HB H 2 . . 721 . 65 VAL HG1 H 0.85 . . 722 . 65 VAL HG2 H 0.93 . . 723 . 65 VAL CG1 C 20.0 . . 724 . 65 VAL CG2 C 20.69 . . 725 . 66 GLU N N 128 . . 726 . 66 GLU H H 7.88 . . 727 . 66 GLU CA C 57.88 . . 728 . 66 GLU HA H 4.22 . . 729 . 66 GLU CB C 32.4 . . 730 . 66 GLU HB2 H 2.08 . . 731 . 66 GLU HB3 H 1.92 . . 732 . 66 GLU HG2 H 2.2 . . 733 . 66 GLU HG3 H 2.2 . . 734 . 66 GLU CG C 36.6 . . stop_ save_