data_5357 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for tm1112 ; _BMRB_accession_number 5357 _BMRB_flat_file_name bmr5357.str _Entry_type original _Submission_date 2002-04-25 _Accession_date 2002-04-29 _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 Arrowsmith Cheryl H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 388 "15N chemical shifts" 89 "coupling constants" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-06 original author . stop_ _Original_release_date 2006-04-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and fold of tm1112' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_tm1112 _Saveframe_category molecular_system _Mol_system_name tm1112 _Abbreviation_common tm1112 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tm1112 1 monomer' $tm1112 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tm1112 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common tm1112 _Abbreviation_common tm1112 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MEVKIEKPTPEKLKELSVEK WPIWEKEVSEFDWYYDTNET CYILEGKVEVTTEDGKKYVI EKGDLVTFPKGLRCRWKVLE PVRKHYNLF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 VAL 4 LYS 5 ILE 6 GLU 7 LYS 8 PRO 9 THR 10 PRO 11 GLU 12 LYS 13 LEU 14 LYS 15 GLU 16 LEU 17 SER 18 VAL 19 GLU 20 LYS 21 TRP 22 PRO 23 ILE 24 TRP 25 GLU 26 LYS 27 GLU 28 VAL 29 SER 30 GLU 31 PHE 32 ASP 33 TRP 34 TYR 35 TYR 36 ASP 37 THR 38 ASN 39 GLU 40 THR 41 CYS 42 TYR 43 ILE 44 LEU 45 GLU 46 GLY 47 LYS 48 VAL 49 GLU 50 VAL 51 THR 52 THR 53 GLU 54 ASP 55 GLY 56 LYS 57 LYS 58 TYR 59 VAL 60 ILE 61 GLU 62 LYS 63 GLY 64 ASP 65 LEU 66 VAL 67 THR 68 PHE 69 PRO 70 LYS 71 GLY 72 LEU 73 ARG 74 CYS 75 ARG 76 TRP 77 LYS 78 VAL 79 LEU 80 GLU 81 PRO 82 VAL 83 ARG 84 LYS 85 HIS 86 TYR 87 ASN 88 LEU 89 PHE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF NP_228918 'hypothetical protein TM1112 [Thermotoga maritima MSB8]' 100.00 89 100.00 100.00 2.25e-43 REF YP_001245213 'protein of unknown function DUF861, cupin_3 [Thermotoga petrophila RKU-1]' 97.75 87 98.85 100.00 6.43e-42 GenBank AAD36188 'hypothetical protein TM_1112 [Thermotoga maritima MSB8]' 100.00 89 100.00 100.00 2.25e-43 GenBank ABQ47637 'protein of unknown function DUF861, cupin_3 [Thermotoga petrophila RKU-1]' 97.75 87 98.85 100.00 6.43e-42 PDB 1LKN 'Solution Nmr Structure Of Protein Tm_1112 From Thermotoga Maritima. Ontario Centre For Structural Proteomics Target Tm1112_1_89; Northeast Structural Genomics Consortium Target Vt74.' 100.00 89 100.00 100.00 2.25e-43 PDB 1O5U 'Crystal Structure Of A Novel Thermotoga Maritima Enzyme (Tm1112) From Thermotoga Maritima At 1.83 A Resolution' 100.00 101 100.00 100.00 8.25e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tm1112 . 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 $tm1112 '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 $tm1112 1.0 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 3.851 loop_ _Task 'structure solving' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_experimental_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 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_chemical_shift1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $experimental_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'tm1112 1 monomer' _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 CA C 54.94 0.03 1 2 . 1 MET CB C 32.97 0.05 1 3 . 1 MET CG C 32.38 0.06 1 4 . 1 MET C C 174.73 0.00 1 5 . 1 MET HA H 4.49 0.01 1 6 . 1 MET HB3 H 2.01 0.01 2 7 . 1 MET HG2 H 2.31 0.01 2 8 . 1 MET HG3 H 2.55 0.01 2 9 . 1 MET H H 8.37 0.01 1 10 . 1 MET N N 121.89 0.00 1 11 . 2 GLU CA C 55.81 0.04 1 12 . 2 GLU CB C 32.06 0.04 1 13 . 2 GLU CG C 36.24 0.12 1 14 . 2 GLU C C 175.34 0.00 1 15 . 2 GLU HA H 4.42 0.01 1 16 . 2 GLU HB2 H 2.00 0.01 2 17 . 2 GLU HB3 H 1.86 0.01 2 18 . 2 GLU HG2 H 2.26 0.02 2 19 . 2 GLU HG3 H 2.18 0.02 2 20 . 2 GLU H H 7.98 0.01 1 21 . 2 GLU N N 121.33 0.05 1 22 . 3 VAL CA C 62.40 0.01 1 23 . 3 VAL CB C 31.96 0.02 1 24 . 3 VAL CG1 C 23.04 0.04 2 25 . 3 VAL CG2 C 20.81 0.06 2 26 . 3 VAL C C 174.37 0.00 1 27 . 3 VAL HA H 3.69 0.01 1 28 . 3 VAL HB H 0.41 0.01 1 29 . 3 VAL HG1 H 0.50 0.01 1 30 . 3 VAL HG2 H -0.18 0.01 1 31 . 3 VAL H H 6.96 0.01 1 32 . 3 VAL N N 123.75 0.06 1 33 . 4 LYS CA C 55.09 0.00 1 34 . 4 LYS CB C 34.62 0.05 1 35 . 4 LYS CD C 29.20 0.09 1 36 . 4 LYS CE C 41.80 0.00 1 37 . 4 LYS CG C 24.48 0.03 1 38 . 4 LYS C C 174.71 0.00 1 39 . 4 LYS HA H 4.46 0.01 1 40 . 4 LYS HB2 H 1.61 0.01 2 41 . 4 LYS HB3 H 1.75 0.01 2 42 . 4 LYS HD3 H 1.60 0.01 2 43 . 4 LYS HE3 H 2.89 0.02 2 44 . 4 LYS HG2 H 1.40 0.01 2 45 . 4 LYS HG3 H 1.30 0.01 2 46 . 4 LYS H H 7.69 0.01 1 47 . 4 LYS N N 128.30 0.05 1 48 . 5 ILE CA C 61.57 0.03 1 49 . 5 ILE CB C 40.84 0.01 1 50 . 5 ILE CD1 C 15.29 0.71 1 51 . 5 ILE CG1 C 28.55 0.06 1 52 . 5 ILE CG2 C 17.97 0.05 1 53 . 5 ILE C C 175.15 0.00 1 54 . 5 ILE HA H 4.55 0.01 1 55 . 5 ILE HB H 1.61 0.01 1 56 . 5 ILE HD1 H 0.81 0.01 1 57 . 5 ILE HG12 H 1.32 0.02 2 58 . 5 ILE HG13 H 0.68 0.01 2 59 . 5 ILE HG2 H 0.82 0.01 1 60 . 5 ILE H H 8.40 0.01 1 61 . 5 ILE N N 125.35 0.04 1 62 . 6 GLU CA C 54.20 0.00 1 63 . 6 GLU CB C 34.37 0.04 1 64 . 6 GLU CG C 36.90 0.06 1 65 . 6 GLU C C 173.91 0.00 1 66 . 6 GLU HA H 4.80 0.02 1 67 . 6 GLU HB3 H 2.06 0.01 2 68 . 6 GLU HG2 H 2.05 0.00 2 69 . 6 GLU HG3 H 2.19 0.01 2 70 . 6 GLU H H 9.17 0.01 1 71 . 6 GLU N N 127.81 0.04 1 72 . 7 LYS CA C 52.42 0.03 1 73 . 7 LYS CB C 32.06 0.10 1 74 . 7 LYS CD C 28.87 0.08 1 75 . 7 LYS CE C 42.66 0.00 1 76 . 7 LYS CG C 24.74 0.04 1 77 . 7 LYS C C 174.91 0.00 1 78 . 7 LYS HA H 5.35 0.01 1 79 . 7 LYS HB3 H 1.88 0.01 2 80 . 7 LYS HD2 H 1.70 0.02 2 81 . 7 LYS HD3 H 1.85 0.01 2 82 . 7 LYS HE2 H 3.06 0.01 2 83 . 7 LYS HE3 H 2.97 0.01 2 84 . 7 LYS HG2 H 1.48 0.01 2 85 . 7 LYS HG3 H 1.58 0.01 2 86 . 7 LYS H H 8.61 0.01 1 87 . 7 LYS N N 122.73 0.03 1 88 . 8 PRO CA C 62.28 0.01 1 89 . 8 PRO CB C 32.34 0.08 1 90 . 8 PRO CD C 51.15 0.05 1 91 . 8 PRO CG C 27.91 0.07 1 92 . 8 PRO C C 176.74 0.00 1 93 . 8 PRO HA H 4.81 0.01 1 94 . 8 PRO HB2 H 2.06 0.01 2 95 . 8 PRO HB3 H 1.96 0.01 2 96 . 8 PRO HD2 H 3.94 0.01 2 97 . 8 PRO HD3 H 4.50 0.01 2 98 . 8 PRO HG2 H 2.05 0.02 2 99 . 8 PRO HG3 H 1.95 0.01 2 100 . 9 THR CA C 59.66 0.00 1 101 . 9 THR CB C 68.62 0.00 1 102 . 9 THR CG2 C 22.54 0.04 1 103 . 9 THR C C 173.72 0.00 1 104 . 9 THR HA H 4.69 0.02 1 105 . 9 THR HB H 4.82 0.01 1 106 . 9 THR HG2 H 1.46 0.01 1 107 . 9 THR H H 7.91 0.23 1 108 . 9 THR N N 111.85 1.23 1 109 . 10 PRO CA C 65.54 0.05 1 110 . 10 PRO CB C 31.79 0.02 1 111 . 10 PRO CD C 50.42 0.02 1 112 . 10 PRO CG C 28.15 0.11 1 113 . 10 PRO C C 179.95 0.00 1 114 . 10 PRO HA H 4.12 0.01 1 115 . 10 PRO HB2 H 1.90 0.01 2 116 . 10 PRO HB3 H 2.38 0.01 2 117 . 10 PRO HD3 H 3.93 0.01 2 118 . 10 PRO HG2 H 2.25 0.01 2 119 . 10 PRO HG3 H 2.05 0.01 2 120 . 11 GLU CA C 60.51 0.04 1 121 . 11 GLU CB C 28.83 0.05 1 122 . 11 GLU CG C 37.25 0.05 1 123 . 11 GLU C C 178.70 0.00 1 124 . 11 GLU HA H 3.93 0.01 1 125 . 11 GLU HB2 H 1.93 0.01 2 126 . 11 GLU HB3 H 2.07 0.01 2 127 . 11 GLU HG2 H 2.45 0.01 2 128 . 11 GLU HG3 H 2.25 0.01 2 129 . 11 GLU H H 8.62 0.01 1 130 . 11 GLU N N 117.67 0.06 1 131 . 12 LYS CA C 58.37 0.03 1 132 . 12 LYS CB C 31.56 0.00 1 133 . 12 LYS CD C 28.61 0.08 1 134 . 12 LYS CE C 41.97 0.00 1 135 . 12 LYS CG C 24.46 0.00 1 136 . 12 LYS C C 178.30 0.00 1 137 . 12 LYS HA H 4.12 0.01 1 138 . 12 LYS HB2 H 1.96 0.01 2 139 . 12 LYS HB3 H 1.91 0.01 2 140 . 12 LYS HD2 H 1.75 0.01 2 141 . 12 LYS HD3 H 1.69 0.03 2 142 . 12 LYS HE2 H 2.90 0.00 2 143 . 12 LYS HE3 H 2.85 0.01 2 144 . 12 LYS HG2 H 1.30 0.02 2 145 . 12 LYS HG3 H 1.41 0.02 2 146 . 12 LYS H H 7.82 0.01 1 147 . 12 LYS N N 123.92 0.05 1 148 . 13 LEU CA C 57.87 0.04 1 149 . 13 LEU CB C 41.28 0.02 1 150 . 13 LEU CD1 C 25.35 0.09 2 151 . 13 LEU CD2 C 22.33 0.07 2 152 . 13 LEU CG C 26.47 0.09 1 153 . 13 LEU C C 179.96 0.00 1 154 . 13 LEU HA H 3.60 0.01 1 155 . 13 LEU HB2 H 1.71 0.01 2 156 . 13 LEU HB3 H 1.06 0.01 2 157 . 13 LEU HD1 H 0.44 0.01 1 158 . 13 LEU HD2 H 0.07 0.01 1 159 . 13 LEU HG H 1.40 0.01 1 160 . 13 LEU H H 7.66 0.01 1 161 . 13 LEU N N 117.53 0.04 1 162 . 14 LYS CA C 59.01 0.10 1 163 . 14 LYS CB C 32.20 0.05 1 164 . 14 LYS CD C 28.97 0.16 1 165 . 14 LYS CE C 42.15 0.06 1 166 . 14 LYS CG C 24.85 0.07 1 167 . 14 LYS C C 179.53 0.00 1 168 . 14 LYS HA H 4.03 0.01 1 169 . 14 LYS HB3 H 1.88 0.01 2 170 . 14 LYS HD3 H 1.66 0.01 2 171 . 14 LYS HE3 H 2.95 0.01 2 172 . 14 LYS HG2 H 1.48 0.02 2 173 . 14 LYS HG3 H 1.42 0.02 2 174 . 14 LYS H H 7.63 0.01 1 175 . 14 LYS N N 119.62 0.04 1 176 . 15 GLU CA C 59.20 0.05 1 177 . 15 GLU CB C 29.84 0.01 1 178 . 15 GLU CG C 36.20 0.09 1 179 . 15 GLU C C 178.60 0.00 1 180 . 15 GLU HA H 3.97 0.01 1 181 . 15 GLU HB3 H 2.17 0.03 2 182 . 15 GLU HG2 H 2.38 0.01 2 183 . 15 GLU HG3 H 2.21 0.01 2 184 . 15 GLU H H 8.02 0.00 1 185 . 15 GLU N N 122.60 0.06 1 186 . 16 LEU CA C 55.61 0.05 1 187 . 16 LEU CB C 43.99 0.02 1 188 . 16 LEU CD1 C 22.70 0.06 2 189 . 16 LEU CD2 C 26.15 0.07 2 190 . 16 LEU CG C 27.02 0.14 1 191 . 16 LEU C C 176.46 0.00 1 192 . 16 LEU HA H 4.17 0.01 1 193 . 16 LEU HB3 H 1.49 0.01 2 194 . 16 LEU HD1 H 0.92 0.01 1 195 . 16 LEU HD2 H 0.74 0.01 1 196 . 16 LEU HG H 1.79 0.01 1 197 . 16 LEU H H 7.77 0.01 1 198 . 16 LEU N N 117.79 0.03 1 199 . 17 SER CA C 58.47 0.01 1 200 . 17 SER CB C 61.77 0.03 1 201 . 17 SER C C 174.80 0.00 1 202 . 17 SER HA H 3.98 0.01 1 203 . 17 SER HB2 H 4.04 0.01 2 204 . 17 SER HB3 H 3.96 0.00 2 205 . 17 SER H H 7.59 0.01 1 206 . 17 SER N N 111.51 0.03 1 207 . 18 VAL CA C 63.41 0.03 1 208 . 18 VAL CB C 31.08 0.00 1 209 . 18 VAL CG2 C 21.32 0.08 2 210 . 18 VAL C C 175.79 0.00 1 211 . 18 VAL HA H 1.18 0.01 1 212 . 18 VAL HB H 0.96 0.01 1 213 . 18 VAL HG2 H -0.04 0.01 2 214 . 18 VAL H H 6.57 0.01 1 215 . 18 VAL N N 115.06 0.04 1 216 . 19 GLU CA C 57.69 0.02 1 217 . 19 GLU CB C 28.32 0.02 1 218 . 19 GLU CG C 36.03 0.03 1 219 . 19 GLU C C 177.23 0.00 1 220 . 19 GLU HA H 3.42 0.01 1 221 . 19 GLU HB3 H 1.86 0.01 2 222 . 19 GLU HG2 H 2.05 0.01 2 223 . 19 GLU HG3 H 2.11 0.01 2 224 . 19 GLU H H 8.28 0.01 1 225 . 19 GLU N N 115.36 0.03 1 226 . 20 LYS CA C 55.75 0.02 1 227 . 20 LYS CB C 32.69 0.05 1 228 . 20 LYS CD C 29.12 0.03 1 229 . 20 LYS CE C 42.37 0.05 1 230 . 20 LYS CG C 25.59 0.08 1 231 . 20 LYS C C 177.41 0.00 1 232 . 20 LYS HA H 4.41 0.01 1 233 . 20 LYS HB2 H 2.12 0.01 2 234 . 20 LYS HB3 H 1.96 0.01 2 235 . 20 LYS HD2 H 1.73 0.02 2 236 . 20 LYS HD3 H 1.70 0.01 2 237 . 20 LYS HE3 H 3.03 0.01 2 238 . 20 LYS HG2 H 1.47 0.01 2 239 . 20 LYS HG3 H 1.43 0.02 2 240 . 20 LYS H H 7.55 0.01 1 241 . 20 LYS N N 118.13 0.05 1 242 . 21 TRP CA C 54.01 0.05 1 243 . 21 TRP CB C 28.45 0.03 1 244 . 21 TRP C C 175.32 0.00 1 245 . 21 TRP HA H 5.04 0.01 1 246 . 21 TRP HB2 H 3.70 0.01 2 247 . 21 TRP HB3 H 3.53 0.02 2 248 . 21 TRP HD1 H 6.90 0.01 1 249 . 21 TRP HE1 H 9.38 0.01 1 250 . 21 TRP HE3 H 7.11 0.01 1 251 . 21 TRP HH2 H 6.94 0.00 1 252 . 21 TRP H H 8.08 0.00 1 253 . 21 TRP HZ2 H 7.42 0.00 1 254 . 21 TRP HZ3 H 6.91 0.00 1 255 . 21 TRP N N 124.95 0.04 1 256 . 21 TRP NE1 N 127.53 0.05 1 257 . 22 PRO CA C 63.07 0.00 1 258 . 22 PRO CB C 32.59 0.02 1 259 . 22 PRO CD C 50.47 0.04 1 260 . 22 PRO CG C 26.97 0.06 1 261 . 22 PRO C C 173.79 0.00 1 262 . 22 PRO HA H 4.64 0.01 1 263 . 22 PRO HB2 H 2.37 0.01 2 264 . 22 PRO HB3 H 1.89 0.01 2 265 . 22 PRO HD2 H 4.10 0.01 2 266 . 22 PRO HD3 H 3.71 0.01 2 267 . 22 PRO HG2 H 1.77 0.01 2 268 . 22 PRO HG3 H 1.26 0.02 2 269 . 23 ILE CA C 59.28 0.05 1 270 . 23 ILE CB C 41.05 0.05 1 271 . 23 ILE CD1 C 13.20 0.10 1 272 . 23 ILE CG1 C 28.43 0.12 1 273 . 23 ILE CG2 C 17.80 0.06 1 274 . 23 ILE C C 176.45 0.00 1 275 . 23 ILE HA H 5.52 0.01 1 276 . 23 ILE HB H 1.67 0.01 1 277 . 23 ILE HD1 H 0.63 0.01 1 278 . 23 ILE HG12 H 1.64 0.02 2 279 . 23 ILE HG13 H 0.54 0.01 2 280 . 23 ILE HG2 H 0.77 0.01 1 281 . 23 ILE H H 8.21 0.01 1 282 . 23 ILE N N 118.63 0.04 1 283 . 24 TRP CA C 56.77 0.06 1 284 . 24 TRP CB C 34.65 0.06 1 285 . 24 TRP C C 173.98 0.00 1 286 . 24 TRP HA H 5.00 0.01 1 287 . 24 TRP HB2 H 2.73 0.01 2 288 . 24 TRP HB3 H 3.16 0.01 2 289 . 24 TRP HD1 H 7.28 0.01 1 290 . 24 TRP HE1 H 9.90 0.00 1 291 . 24 TRP HE3 H 6.66 0.01 1 292 . 24 TRP HH2 H 7.07 0.00 1 293 . 24 TRP H H 9.27 0.01 1 294 . 24 TRP HZ2 H 6.82 0.00 1 295 . 24 TRP HZ3 H 6.93 0.00 1 296 . 24 TRP N N 130.59 0.06 1 297 . 24 TRP NE1 N 131.37 0.00 1 298 . 25 GLU CA C 53.96 0.02 1 299 . 25 GLU CB C 34.04 0.02 1 300 . 25 GLU CG C 36.47 0.05 1 301 . 25 GLU C C 173.54 0.00 1 302 . 25 GLU HA H 5.27 0.01 1 303 . 25 GLU HB3 H 1.81 0.01 2 304 . 25 GLU HG2 H 2.09 0.01 2 305 . 25 GLU HG3 H 2.02 0.02 2 306 . 25 GLU H H 7.91 0.01 1 307 . 25 GLU N N 126.50 0.05 1 308 . 26 LYS CA C 54.88 0.03 1 309 . 26 LYS CB C 37.13 0.07 1 310 . 26 LYS CD C 27.98 0.09 1 311 . 26 LYS CE C 42.40 0.05 1 312 . 26 LYS CG C 24.01 0.06 1 313 . 26 LYS C C 173.24 0.00 1 314 . 26 LYS HA H 3.88 0.01 1 315 . 26 LYS HB2 H 1.30 0.02 2 316 . 26 LYS HB3 H 0.20 0.01 2 317 . 26 LYS HD2 H 1.57 0.01 2 318 . 26 LYS HD3 H 1.09 0.01 2 319 . 26 LYS HE2 H 2.54 0.01 2 320 . 26 LYS HE3 H 2.37 0.01 2 321 . 26 LYS HG2 H 1.76 0.01 2 322 . 26 LYS HG3 H 1.23 0.02 2 323 . 26 LYS H H 8.15 0.01 1 324 . 26 LYS N N 121.55 0.02 1 325 . 27 GLU CA C 55.52 0.05 1 326 . 27 GLU CB C 29.81 0.08 1 327 . 27 GLU CG C 35.37 0.06 1 328 . 27 GLU C C 175.16 0.00 1 329 . 27 GLU HA H 4.22 0.01 1 330 . 27 GLU HB3 H 2.16 0.01 2 331 . 27 GLU HG2 H 2.41 0.01 2 332 . 27 GLU HG3 H 2.20 0.01 2 333 . 27 GLU H H 8.67 0.01 1 334 . 27 GLU N N 125.90 0.05 1 335 . 28 VAL CA C 66.04 0.05 1 336 . 28 VAL CB C 31.50 0.02 1 337 . 28 VAL CG1 C 20.44 0.09 2 338 . 28 VAL CG2 C 22.06 0.07 2 339 . 28 VAL C C 176.69 0.00 1 340 . 28 VAL HA H 3.67 0.01 1 341 . 28 VAL HB H 1.97 0.01 1 342 . 28 VAL HG1 H 1.11 0.02 1 343 . 28 VAL HG2 H 0.93 0.01 1 344 . 28 VAL H H 8.06 0.01 1 345 . 28 VAL N N 120.75 0.08 1 346 . 29 SER CA C 58.70 0.00 1 347 . 29 SER CB C 64.14 0.07 1 348 . 29 SER C C 172.46 0.00 1 349 . 29 SER HA H 4.73 0.01 1 350 . 29 SER HB2 H 4.51 0.02 2 351 . 29 SER HB3 H 3.90 0.01 2 352 . 29 SER H H 7.85 0.01 1 353 . 29 SER N N 119.47 0.04 1 354 . 30 GLU CA C 55.47 0.03 1 355 . 30 GLU CB C 33.63 0.08 1 356 . 30 GLU CG C 36.61 0.11 1 357 . 30 GLU C C 175.67 0.00 1 358 . 30 GLU HA H 5.72 0.01 1 359 . 30 GLU HB3 H 2.07 0.01 2 360 . 30 GLU HG2 H 2.33 0.02 2 361 . 30 GLU HG3 H 2.23 0.01 2 362 . 30 GLU H H 8.57 0.01 1 363 . 30 GLU N N 118.74 0.06 1 364 . 31 PHE CA C 56.41 0.00 1 365 . 31 PHE CB C 39.85 0.03 1 366 . 31 PHE C C 172.82 0.00 1 367 . 31 PHE HA H 5.06 0.01 1 368 . 31 PHE HB2 H 3.26 0.01 2 369 . 31 PHE HB3 H 3.49 0.01 2 370 . 31 PHE HD1 H 7.12 0.00 2 371 . 31 PHE HE1 H 6.82 0.00 2 372 . 31 PHE H H 8.69 0.01 1 373 . 31 PHE HZ H 6.71 0.00 1 374 . 31 PHE N N 120.23 0.04 1 375 . 32 ASP CA C 54.64 0.06 1 376 . 32 ASP CB C 43.17 0.02 1 377 . 32 ASP C C 175.73 0.00 1 378 . 32 ASP HA H 5.44 0.01 1 379 . 32 ASP HB2 H 2.63 0.01 2 380 . 32 ASP HB3 H 2.80 0.01 2 381 . 32 ASP H H 8.79 0.01 1 382 . 32 ASP N N 121.83 0.03 1 383 . 33 TRP CA C 57.59 0.04 1 384 . 33 TRP CB C 34.43 0.08 1 385 . 33 TRP C C 173.16 0.00 1 386 . 33 TRP HA H 4.50 0.01 1 387 . 33 TRP HB3 H 2.65 0.01 2 388 . 33 TRP HD1 H 7.44 0.00 1 389 . 33 TRP HE1 H 9.35 0.00 1 390 . 33 TRP HE3 H 6.47 0.01 1 391 . 33 TRP HH2 H 6.95 0.00 1 392 . 33 TRP H H 9.37 0.01 1 393 . 33 TRP HZ2 H 6.88 0.00 1 394 . 33 TRP HZ3 H 6.57 0.00 1 395 . 33 TRP N N 123.13 0.02 1 396 . 33 TRP NE1 N 130.43 0.03 1 397 . 34 TYR CA C 55.36 0.08 1 398 . 34 TYR CB C 40.71 0.07 1 399 . 34 TYR C C 173.75 0.00 1 400 . 34 TYR HA H 5.25 0.01 1 401 . 34 TYR HB2 H 2.81 0.01 2 402 . 34 TYR HB3 H 2.48 0.01 2 403 . 34 TYR HD1 H 6.81 0.01 2 404 . 34 TYR HE1 H 6.66 0.00 2 405 . 34 TYR H H 7.01 0.01 1 406 . 34 TYR N N 127.21 0.03 1 407 . 35 TYR CA C 59.34 0.04 1 408 . 35 TYR CB C 36.66 0.06 1 409 . 35 TYR C C 174.46 0.00 1 410 . 35 TYR HA H 4.12 0.01 1 411 . 35 TYR HB2 H 3.29 0.01 2 412 . 35 TYR HB3 H 2.78 0.01 2 413 . 35 TYR HD1 H 7.14 0.02 2 414 . 35 TYR HE1 H 6.68 0.01 2 415 . 35 TYR H H 7.99 0.01 1 416 . 35 TYR N N 127.85 0.02 1 417 . 36 ASP CA C 55.09 0.00 1 418 . 36 ASP CB C 40.89 0.03 1 419 . 36 ASP C C 175.35 0.00 1 420 . 36 ASP HA H 4.29 0.01 1 421 . 36 ASP HB2 H 2.71 0.01 2 422 . 36 ASP HB3 H 2.54 0.01 2 423 . 36 ASP H H 8.15 0.01 1 424 . 36 ASP N N 126.25 0.02 1 425 . 37 THR CA C 59.86 0.04 1 426 . 37 THR CB C 71.24 0.07 1 427 . 37 THR CG2 C 20.38 0.10 1 428 . 37 THR C C 173.30 0.00 1 429 . 37 THR HA H 4.28 0.01 1 430 . 37 THR HB H 4.19 0.01 1 431 . 37 THR HG2 H 1.12 0.01 1 432 . 37 THR H H 7.78 0.01 1 433 . 37 THR N N 110.51 0.03 1 434 . 38 ASN CA C 53.67 0.04 1 435 . 38 ASN CB C 39.32 0.05 1 436 . 38 ASN C C 175.78 0.00 1 437 . 38 ASN HA H 4.87 0.01 1 438 . 38 ASN HB2 H 1.88 0.01 2 439 . 38 ASN HB3 H 1.29 0.01 2 440 . 38 ASN HD21 H 6.91 0.00 2 441 . 38 ASN HD22 H 7.54 0.00 2 442 . 38 ASN H H 7.82 0.01 1 443 . 38 ASN N N 116.84 0.03 1 444 . 39 GLU CA C 55.56 0.04 1 445 . 39 GLU CB C 34.32 0.12 1 446 . 39 GLU CG C 36.81 0.00 1 447 . 39 GLU C C 175.53 0.00 1 448 . 39 GLU HA H 5.29 0.02 1 449 . 39 GLU HB3 H 2.10 0.01 2 450 . 39 GLU HG2 H 2.25 0.01 2 451 . 39 GLU HG3 H 1.99 0.01 2 452 . 39 GLU H H 8.68 0.01 1 453 . 39 GLU N N 123.14 0.05 1 454 . 40 THR CA C 61.56 0.05 1 455 . 40 THR CB C 70.94 0.11 1 456 . 40 THR CG2 C 23.00 0.04 1 457 . 40 THR C C 173.37 0.00 1 458 . 40 THR HA H 6.02 0.01 1 459 . 40 THR HB H 3.86 0.01 1 460 . 40 THR HG2 H 1.46 0.01 1 461 . 40 THR H H 8.93 0.01 1 462 . 40 THR N N 125.03 0.04 1 463 . 41 CYS CA C 54.86 0.03 1 464 . 41 CYS CB C 32.92 0.04 1 465 . 41 CYS C C 171.88 0.00 1 466 . 41 CYS HA H 6.31 0.01 1 467 . 41 CYS HB2 H 3.80 0.01 2 468 . 41 CYS HB3 H 3.15 0.01 2 469 . 41 CYS H H 10.32 0.01 1 470 . 41 CYS N N 122.58 0.04 1 471 . 42 TYR CA C 55.55 0.04 1 472 . 42 TYR CB C 42.89 0.03 1 473 . 42 TYR C C 175.07 0.00 1 474 . 42 TYR HA H 5.88 0.01 1 475 . 42 TYR HB2 H 2.91 0.01 2 476 . 42 TYR HB3 H 2.74 0.02 2 477 . 42 TYR HD1 H 6.85 0.01 2 478 . 42 TYR HE1 H 6.75 0.02 2 479 . 42 TYR H H 9.60 0.01 1 480 . 42 TYR N N 122.87 0.04 1 481 . 43 ILE CA C 59.56 0.03 1 482 . 43 ILE CB C 34.68 0.03 1 483 . 43 ILE CD1 C 9.25 0.07 1 484 . 43 ILE CG1 C 25.95 0.10 1 485 . 43 ILE CG2 C 18.18 0.01 1 486 . 43 ILE C C 174.87 0.00 1 487 . 43 ILE HA H 4.05 0.01 1 488 . 43 ILE HB H 2.24 0.01 1 489 . 43 ILE HD1 H 0.70 0.02 1 490 . 43 ILE HG12 H 1.70 0.02 2 491 . 43 ILE HG13 H 1.18 0.01 2 492 . 43 ILE HG2 H 0.56 0.01 1 493 . 43 ILE H H 8.36 0.01 1 494 . 43 ILE N N 127.83 0.03 1 495 . 44 LEU CA C 56.92 0.11 1 496 . 44 LEU CB C 44.35 0.02 1 497 . 44 LEU CD1 C 25.71 0.07 2 498 . 44 LEU CD2 C 23.82 0.08 2 499 . 44 LEU CG C 27.05 0.04 1 500 . 44 LEU C C 177.29 0.00 1 501 . 44 LEU HA H 4.11 0.01 1 502 . 44 LEU HB3 H 1.66 0.01 2 503 . 44 LEU HD1 H 0.78 0.01 1 504 . 44 LEU HD2 H 1.19 0.01 1 505 . 44 LEU HG H 1.77 0.01 1 506 . 44 LEU H H 8.62 0.01 1 507 . 44 LEU N N 131.56 0.04 1 508 . 45 GLU CA C 55.40 0.07 1 509 . 45 GLU CB C 34.38 0.06 1 510 . 45 GLU CG C 35.93 0.07 1 511 . 45 GLU C C 174.00 0.00 1 512 . 45 GLU HA H 4.42 0.01 1 513 . 45 GLU HB2 H 2.14 0.01 2 514 . 45 GLU HB3 H 1.93 0.01 2 515 . 45 GLU HG3 H 2.26 0.01 2 516 . 45 GLU H H 7.79 0.01 1 517 . 45 GLU N N 113.98 0.03 1 518 . 46 GLY CA C 45.30 0.04 1 519 . 46 GLY C C 172.26 0.00 1 520 . 46 GLY HA2 H 4.55 0.01 2 521 . 46 GLY HA3 H 3.46 0.01 2 522 . 46 GLY H H 8.63 0.01 1 523 . 46 GLY N N 109.49 0.03 1 524 . 47 LYS CA C 56.63 0.05 1 525 . 47 LYS CB C 36.66 0.04 1 526 . 47 LYS CD C 29.73 0.08 1 527 . 47 LYS CE C 42.07 0.09 1 528 . 47 LYS CG C 25.67 0.14 1 529 . 47 LYS C C 174.88 0.00 1 530 . 47 LYS HA H 5.11 0.01 1 531 . 47 LYS HB2 H 1.80 0.01 2 532 . 47 LYS HB3 H 1.55 0.01 2 533 . 47 LYS HD3 H 1.63 0.01 2 534 . 47 LYS HE3 H 2.84 0.01 2 535 . 47 LYS HG2 H 1.24 0.01 2 536 . 47 LYS HG3 H 1.42 0.01 2 537 . 47 LYS H H 7.33 0.01 1 538 . 47 LYS N N 117.39 0.03 1 539 . 48 VAL CA C 60.02 0.04 1 540 . 48 VAL CB C 36.76 0.02 1 541 . 48 VAL CG1 C 21.62 0.03 2 542 . 48 VAL CG2 C 21.61 0.10 2 543 . 48 VAL C C 173.60 0.00 1 544 . 48 VAL HA H 4.97 0.01 1 545 . 48 VAL HB H 1.63 0.02 1 546 . 48 VAL HG1 H 0.39 0.01 1 547 . 48 VAL HG2 H 0.90 0.01 1 548 . 48 VAL H H 9.33 0.01 1 549 . 48 VAL N N 126.84 0.04 1 550 . 49 GLU CA C 54.62 0.04 1 551 . 49 GLU CB C 32.93 0.06 1 552 . 49 GLU CG C 37.12 0.08 1 553 . 49 GLU C C 175.83 0.00 1 554 . 49 GLU HA H 5.17 0.01 1 555 . 49 GLU HB3 H 1.99 0.00 2 556 . 49 GLU HG2 H 2.16 0.01 2 557 . 49 GLU HG3 H 1.99 0.01 2 558 . 49 GLU H H 9.03 0.01 1 559 . 49 GLU N N 125.76 0.02 1 560 . 50 VAL CA C 60.80 0.04 1 561 . 50 VAL CB C 34.34 0.08 1 562 . 50 VAL CG1 C 21.53 0.06 2 563 . 50 VAL CG2 C 20.39 0.05 2 564 . 50 VAL C C 175.43 0.00 1 565 . 50 VAL HA H 4.98 0.01 1 566 . 50 VAL HB H 1.90 0.01 1 567 . 50 VAL HG1 H 0.84 0.01 1 568 . 50 VAL HG2 H 0.09 0.01 1 569 . 50 VAL H H 9.56 0.01 1 570 . 50 VAL N N 131.17 0.04 1 571 . 51 THR CA C 60.75 0.02 1 572 . 51 THR CB C 70.51 0.03 1 573 . 51 THR CG2 C 21.16 0.06 1 574 . 51 THR C C 176.44 0.00 1 575 . 51 THR HA H 5.63 0.01 1 576 . 51 THR HB H 4.02 0.01 1 577 . 51 THR HG2 H 1.26 0.01 1 578 . 51 THR H H 9.00 0.01 1 579 . 51 THR N N 122.73 0.04 1 580 . 52 THR CA C 61.76 0.00 1 581 . 52 THR CB C 70.53 0.07 1 582 . 52 THR CG2 C 23.68 0.06 1 583 . 52 THR C C 176.89 0.00 1 584 . 52 THR HA H 4.76 0.02 1 585 . 52 THR HB H 5.01 0.00 1 586 . 52 THR HG2 H 1.58 0.01 1 587 . 52 THR H H 9.63 0.01 1 588 . 52 THR N N 119.76 0.08 1 589 . 53 GLU CA C 59.36 0.02 1 590 . 53 GLU CB C 29.80 0.14 1 591 . 53 GLU CG C 36.23 0.08 1 592 . 53 GLU C C 176.63 0.00 1 593 . 53 GLU HA H 4.18 0.01 1 594 . 53 GLU HB2 H 2.20 0.01 2 595 . 53 GLU HB3 H 2.24 0.01 2 596 . 53 GLU HG3 H 2.39 0.02 2 597 . 53 GLU H H 8.59 0.01 1 598 . 53 GLU N N 122.48 0.03 1 599 . 54 ASP CA C 53.77 0.00 1 600 . 54 ASP CB C 40.35 0.01 1 601 . 54 ASP C C 176.47 0.00 1 602 . 54 ASP HA H 4.71 0.01 1 603 . 54 ASP HB2 H 2.71 0.01 2 604 . 54 ASP HB3 H 2.89 0.02 2 605 . 54 ASP H H 8.24 0.01 1 606 . 54 ASP N N 115.44 0.02 1 607 . 55 GLY CA C 45.80 0.04 1 608 . 55 GLY C C 174.65 0.00 1 609 . 55 GLY HA2 H 4.23 0.01 2 610 . 55 GLY HA3 H 3.61 0.01 2 611 . 55 GLY H H 8.13 0.01 1 612 . 55 GLY N N 108.53 0.05 1 613 . 56 LYS CA C 56.55 0.02 1 614 . 56 LYS CB C 33.01 0.07 1 615 . 56 LYS CD C 29.11 0.08 1 616 . 56 LYS CE C 42.34 0.00 1 617 . 56 LYS CG C 25.51 0.07 1 618 . 56 LYS C C 174.73 0.00 1 619 . 56 LYS HA H 4.22 0.01 1 620 . 56 LYS HB2 H 1.92 0.01 2 621 . 56 LYS HB3 H 1.56 0.01 2 622 . 56 LYS HD3 H 1.69 0.01 2 623 . 56 LYS HE3 H 2.95 0.00 2 624 . 56 LYS HG2 H 1.32 0.01 2 625 . 56 LYS HG3 H 1.20 0.01 2 626 . 56 LYS H H 7.56 0.01 1 627 . 56 LYS N N 122.23 0.02 1 628 . 57 LYS CA C 54.98 0.08 1 629 . 57 LYS CB C 35.52 0.05 1 630 . 57 LYS CD C 29.39 0.02 1 631 . 57 LYS CE C 41.98 0.00 1 632 . 57 LYS CG C 25.12 0.09 1 633 . 57 LYS C C 175.48 0.00 1 634 . 57 LYS HA H 5.33 0.01 1 635 . 57 LYS HB3 H 1.55 0.01 2 636 . 57 LYS HD3 H 1.55 0.01 2 637 . 57 LYS HE3 H 2.86 0.02 2 638 . 57 LYS HG3 H 1.28 0.01 2 639 . 57 LYS H H 7.94 0.01 1 640 . 57 LYS N N 122.53 0.04 1 641 . 58 TYR CA C 56.64 0.00 1 642 . 58 TYR CB C 41.53 0.05 1 643 . 58 TYR C C 174.52 0.00 1 644 . 58 TYR HA H 4.69 0.01 1 645 . 58 TYR HB2 H 2.75 0.01 2 646 . 58 TYR HB3 H 2.51 0.01 2 647 . 58 TYR HD1 H 6.96 0.01 2 648 . 58 TYR HE1 H 6.81 0.01 2 649 . 58 TYR H H 9.31 0.01 1 650 . 58 TYR N N 124.10 0.05 1 651 . 59 VAL CA C 62.22 0.00 1 652 . 59 VAL CB C 32.80 0.08 1 653 . 59 VAL CG1 C 21.40 0.09 2 654 . 59 VAL CG2 C 21.43 0.09 2 655 . 59 VAL C C 175.11 0.00 1 656 . 59 VAL HA H 4.82 0.01 1 657 . 59 VAL HB H 1.97 0.01 1 658 . 59 VAL HG1 H 0.83 0.01 1 659 . 59 VAL HG2 H 0.92 0.02 1 660 . 59 VAL H H 8.54 0.01 1 661 . 59 VAL N N 124.55 0.02 1 662 . 60 ILE CA C 59.67 0.00 1 663 . 60 ILE CB C 40.88 0.04 1 664 . 60 ILE CD1 C 17.95 0.00 1 665 . 60 ILE CG1 C 27.10 0.07 1 666 . 60 ILE CG2 C 13.98 0.06 1 667 . 60 ILE C C 173.72 0.00 1 668 . 60 ILE HA H 4.64 0.02 1 669 . 60 ILE HB H 1.60 0.01 1 670 . 60 ILE HD1 H 0.59 0.08 1 671 . 60 ILE HG12 H 1.28 0.01 2 672 . 60 ILE HG13 H 0.84 0.01 2 673 . 60 ILE HG2 H 0.41 0.01 1 674 . 60 ILE H H 8.95 0.01 1 675 . 60 ILE N N 126.27 0.04 1 676 . 61 GLU CA C 54.04 0.04 1 677 . 61 GLU CB C 34.83 0.13 1 678 . 61 GLU CG C 35.11 0.11 1 679 . 61 GLU C C 173.78 0.00 1 680 . 61 GLU HA H 5.10 0.01 1 681 . 61 GLU HB2 H 2.06 0.01 2 682 . 61 GLU HB3 H 2.02 0.01 2 683 . 61 GLU HG2 H 2.22 0.02 2 684 . 61 GLU HG3 H 2.13 0.01 2 685 . 61 GLU H H 9.43 0.02 1 686 . 61 GLU N N 124.23 0.05 1 687 . 62 LYS CA C 58.22 0.04 1 688 . 62 LYS CB C 33.51 0.03 1 689 . 62 LYS CD C 30.13 0.10 1 690 . 62 LYS CE C 42.31 0.04 1 691 . 62 LYS CG C 24.05 0.15 1 692 . 62 LYS C C 176.63 0.00 1 693 . 62 LYS HA H 3.53 0.01 1 694 . 62 LYS HB3 H 1.78 0.01 2 695 . 62 LYS HD2 H 1.84 0.02 2 696 . 62 LYS HD3 H 1.77 0.01 2 697 . 62 LYS HE3 H 3.13 0.01 2 698 . 62 LYS HG2 H 1.46 0.01 2 699 . 62 LYS HG3 H 1.21 0.01 2 700 . 62 LYS H H 7.38 0.01 1 701 . 62 LYS N N 118.58 0.04 1 702 . 63 GLY CA C 44.72 0.03 1 703 . 63 GLY C C 173.79 0.00 1 704 . 63 GLY HA2 H 4.45 0.01 2 705 . 63 GLY HA3 H 3.69 0.01 2 706 . 63 GLY H H 9.04 0.01 1 707 . 63 GLY N N 116.78 0.04 1 708 . 64 ASP CA C 55.31 0.05 1 709 . 64 ASP CB C 42.06 0.04 1 710 . 64 ASP C C 174.55 0.00 1 711 . 64 ASP HA H 5.10 0.01 1 712 . 64 ASP HB2 H 2.30 0.01 2 713 . 64 ASP HB3 H 2.78 0.01 2 714 . 64 ASP H H 8.07 0.01 1 715 . 64 ASP N N 121.65 0.02 1 716 . 65 LEU CA C 53.72 0.04 1 717 . 65 LEU CB C 45.84 0.06 1 718 . 65 LEU CD1 C 26.87 0.07 2 719 . 65 LEU CD2 C 24.76 0.07 2 720 . 65 LEU CG C 27.30 0.15 1 721 . 65 LEU C C 175.80 0.00 1 722 . 65 LEU HA H 5.67 0.01 1 723 . 65 LEU HB2 H 1.15 0.01 2 724 . 65 LEU HB3 H 2.13 0.01 2 725 . 65 LEU HD1 H 0.78 0.01 1 726 . 65 LEU HD2 H 0.95 0.01 1 727 . 65 LEU HG H 1.52 0.02 1 728 . 65 LEU H H 9.15 0.01 1 729 . 65 LEU N N 124.03 0.04 1 730 . 66 VAL CA C 60.54 0.01 1 731 . 66 VAL CB C 34.55 0.10 1 732 . 66 VAL CG1 C 22.38 0.06 2 733 . 66 VAL CG2 C 22.25 0.05 2 734 . 66 VAL C C 175.17 0.00 1 735 . 66 VAL HA H 5.06 0.01 1 736 . 66 VAL HB H 2.04 0.01 1 737 . 66 VAL HG1 H 0.79 0.01 1 738 . 66 VAL HG2 H -0.01 0.01 1 739 . 66 VAL H H 9.73 0.01 1 740 . 66 VAL N N 131.16 0.05 1 741 . 67 THR CA C 61.87 0.05 1 742 . 67 THR CB C 70.97 0.07 1 743 . 67 THR CG2 C 20.75 0.10 1 744 . 67 THR C C 173.11 0.00 1 745 . 67 THR HA H 5.45 0.01 1 746 . 67 THR HB H 3.85 0.01 1 747 . 67 THR HG2 H 1.15 0.01 1 748 . 67 THR H H 8.94 0.01 1 749 . 67 THR N N 122.28 0.05 1 750 . 68 PHE CA C 54.20 0.04 1 751 . 68 PHE CB C 39.72 0.07 1 752 . 68 PHE C C 172.89 0.00 1 753 . 68 PHE HA H 4.53 0.01 1 754 . 68 PHE HB2 H 2.15 0.01 2 755 . 68 PHE HB3 H 1.37 0.01 2 756 . 68 PHE HD1 H 6.69 0.01 2 757 . 68 PHE HE1 H 6.81 0.00 2 758 . 68 PHE H H 9.69 0.01 1 759 . 68 PHE HZ H 6.58 0.00 1 760 . 68 PHE N N 129.39 0.06 1 761 . 69 PRO CA C 61.19 0.00 1 762 . 69 PRO CB C 32.38 0.03 1 763 . 69 PRO CD C 50.80 0.06 1 764 . 69 PRO CG C 27.02 0.15 1 765 . 69 PRO C C 174.19 0.00 1 766 . 69 PRO HA H 4.66 0.01 1 767 . 69 PRO HB2 H 2.08 0.01 2 768 . 69 PRO HB3 H 1.93 0.01 2 769 . 69 PRO HD2 H 3.49 0.01 2 770 . 69 PRO HD3 H 3.74 0.01 2 771 . 69 PRO HG2 H 1.89 0.01 2 772 . 69 PRO HG3 H 2.09 0.01 2 773 . 70 LYS CA C 57.25 0.05 1 774 . 70 LYS CB C 33.04 0.06 1 775 . 70 LYS CD C 30.23 0.04 1 776 . 70 LYS CE C 42.21 0.07 1 777 . 70 LYS CG C 24.45 0.08 1 778 . 70 LYS C C 177.93 0.00 1 779 . 70 LYS HA H 3.47 0.01 1 780 . 70 LYS HB2 H 1.45 0.01 2 781 . 70 LYS HB3 H 1.35 0.01 2 782 . 70 LYS HD3 H 1.59 0.01 2 783 . 70 LYS HE3 H 2.97 0.02 2 784 . 70 LYS HG3 H 1.08 0.01 2 785 . 70 LYS H H 7.63 0.01 1 786 . 70 LYS N N 119.70 0.04 1 787 . 71 GLY CA C 44.27 0.03 1 788 . 71 GLY C C 174.06 0.00 1 789 . 71 GLY HA2 H 4.39 0.01 2 790 . 71 GLY HA3 H 3.60 0.01 2 791 . 71 GLY H H 9.37 0.01 1 792 . 71 GLY N N 115.31 0.09 1 793 . 72 LEU CA C 56.17 0.03 1 794 . 72 LEU CB C 43.08 0.03 1 795 . 72 LEU CD2 C 24.49 0.05 2 796 . 72 LEU CG C 27.79 0.05 1 797 . 72 LEU C C 174.66 0.00 1 798 . 72 LEU HA H 4.44 0.01 1 799 . 72 LEU HB2 H 2.20 0.01 2 800 . 72 LEU HB3 H 1.60 0.01 2 801 . 72 LEU HD2 H 1.17 0.01 2 802 . 72 LEU HG H 1.01 0.01 1 803 . 72 LEU H H 7.69 0.01 1 804 . 72 LEU N N 123.46 0.03 1 805 . 73 ARG CA C 55.49 0.04 1 806 . 73 ARG CB C 32.47 0.03 1 807 . 73 ARG CD C 43.34 0.12 1 808 . 73 ARG CG C 28.99 0.06 1 809 . 73 ARG C C 175.59 0.00 1 810 . 73 ARG HA H 5.34 0.01 1 811 . 73 ARG HB2 H 1.88 0.01 2 812 . 73 ARG HB3 H 2.01 0.02 2 813 . 73 ARG HD3 H 3.22 0.01 2 814 . 73 ARG HG2 H 1.86 0.01 2 815 . 73 ARG HG3 H 1.72 0.01 2 816 . 73 ARG H H 8.57 0.01 1 817 . 73 ARG N N 127.67 0.04 1 818 . 74 CYS CA C 56.13 0.04 1 819 . 74 CYS CB C 32.59 0.02 1 820 . 74 CYS C C 170.97 0.00 1 821 . 74 CYS HA H 5.47 0.01 1 822 . 74 CYS HB2 H 3.11 0.01 2 823 . 74 CYS HB3 H 2.77 0.01 2 824 . 74 CYS H H 9.09 0.01 1 825 . 74 CYS N N 118.05 0.03 1 826 . 75 ARG CA C 55.43 0.13 1 827 . 75 ARG CB C 33.48 0.07 1 828 . 75 ARG CD C 43.77 0.11 1 829 . 75 ARG CG C 27.58 0.10 1 830 . 75 ARG C C 175.65 0.00 1 831 . 75 ARG HA H 5.22 0.01 1 832 . 75 ARG HB2 H 1.79 0.02 2 833 . 75 ARG HB3 H 1.88 0.01 2 834 . 75 ARG HD3 H 3.20 0.01 2 835 . 75 ARG HG3 H 1.55 0.01 2 836 . 75 ARG H H 9.05 0.01 1 837 . 75 ARG N N 121.53 0.06 1 838 . 76 TRP CA C 58.09 0.05 1 839 . 76 TRP CB C 30.74 0.04 1 840 . 76 TRP C C 174.28 0.00 1 841 . 76 TRP HA H 4.43 0.01 1 842 . 76 TRP HB2 H 2.25 0.01 2 843 . 76 TRP HB3 H 1.81 0.01 2 844 . 76 TRP HD1 H 7.07 0.01 1 845 . 76 TRP HE1 H 8.69 0.00 1 846 . 76 TRP HE3 H 7.33 0.00 1 847 . 76 TRP HH2 H 6.94 0.01 1 848 . 76 TRP H H 9.35 0.01 1 849 . 76 TRP HZ2 H 6.83 0.01 1 850 . 76 TRP HZ3 H 7.11 0.00 1 851 . 76 TRP N N 127.83 0.05 1 852 . 76 TRP NE1 N 127.42 0.02 1 853 . 77 LYS CA C 55.74 0.00 1 854 . 77 LYS CB C 34.79 0.07 1 855 . 77 LYS CD C 30.15 0.05 1 856 . 77 LYS CE C 42.26 0.05 1 857 . 77 LYS CG C 25.77 0.04 1 858 . 77 LYS C C 174.99 0.00 1 859 . 77 LYS HA H 4.85 0.01 1 860 . 77 LYS HB2 H 2.16 0.01 2 861 . 77 LYS HB3 H 1.60 0.01 2 862 . 77 LYS HD3 H 1.71 0.03 2 863 . 77 LYS HE3 H 2.91 0.01 2 864 . 77 LYS HG2 H 1.37 0.02 2 865 . 77 LYS HG3 H 1.18 0.01 2 866 . 77 LYS H H 8.68 0.01 1 867 . 77 LYS N N 123.11 0.03 1 868 . 78 VAL CA C 63.98 0.04 1 869 . 78 VAL CB C 32.51 0.02 1 870 . 78 VAL CG1 C 22.97 0.06 2 871 . 78 VAL CG2 C 22.13 0.06 2 872 . 78 VAL C C 175.36 0.00 1 873 . 78 VAL HA H 4.12 0.01 1 874 . 78 VAL HB H 2.56 0.01 1 875 . 78 VAL HG1 H 0.98 0.01 1 876 . 78 VAL HG2 H 1.40 0.01 1 877 . 78 VAL H H 9.28 0.01 1 878 . 78 VAL N N 128.51 0.04 1 879 . 79 LEU CA C 56.31 0.03 1 880 . 79 LEU CB C 43.63 0.04 1 881 . 79 LEU CD1 C 25.88 0.06 2 882 . 79 LEU CD2 C 23.13 0.05 2 883 . 79 LEU CG C 27.27 0.12 1 884 . 79 LEU C C 177.66 0.00 1 885 . 79 LEU HA H 4.42 0.01 1 886 . 79 LEU HB2 H 1.50 0.01 2 887 . 79 LEU HB3 H 1.72 0.01 2 888 . 79 LEU HD1 H 0.89 0.01 1 889 . 79 LEU HD2 H 0.86 0.01 1 890 . 79 LEU HG H 1.77 0.01 1 891 . 79 LEU H H 8.72 0.01 1 892 . 79 LEU N N 130.01 0.04 1 893 . 80 GLU CA C 53.62 0.03 1 894 . 80 GLU CB C 32.16 0.04 1 895 . 80 GLU CG C 36.00 0.20 1 896 . 80 GLU C C 172.87 0.00 1 897 . 80 GLU HA H 4.66 0.01 1 898 . 80 GLU HB2 H 1.68 0.01 2 899 . 80 GLU HB3 H 2.13 0.01 2 900 . 80 GLU HG2 H 2.18 0.01 2 901 . 80 GLU HG3 H 2.37 0.01 2 902 . 80 GLU H H 8.04 0.01 1 903 . 80 GLU N N 119.78 0.02 1 904 . 81 PRO CA C 64.85 0.02 1 905 . 81 PRO CB C 32.42 0.06 1 906 . 81 PRO CD C 50.74 0.10 1 907 . 81 PRO CG C 28.01 0.14 1 908 . 81 PRO C C 175.53 0.00 1 909 . 81 PRO HA H 4.11 0.01 1 910 . 81 PRO HB2 H 2.29 0.01 2 911 . 81 PRO HB3 H 1.91 0.01 2 912 . 81 PRO HD3 H 3.71 0.01 2 913 . 81 PRO HG2 H 2.23 0.01 2 914 . 81 PRO HG3 H 2.06 0.01 2 915 . 82 VAL CA C 58.90 0.03 1 916 . 82 VAL CB C 35.72 0.04 1 917 . 82 VAL CG1 C 23.43 0.05 2 918 . 82 VAL CG2 C 22.29 0.05 2 919 . 82 VAL C C 175.08 0.00 1 920 . 82 VAL HA H 5.25 0.01 1 921 . 82 VAL HB H 2.13 0.01 1 922 . 82 VAL HG1 H 1.37 0.01 1 923 . 82 VAL HG2 H 1.33 0.02 1 924 . 82 VAL H H 8.40 0.01 1 925 . 82 VAL N N 123.07 0.05 1 926 . 83 ARG CA C 55.71 0.02 1 927 . 83 ARG CB C 34.30 0.01 1 928 . 83 ARG CD C 43.47 0.05 1 929 . 83 ARG CG C 28.70 0.14 1 930 . 83 ARG C C 175.09 0.00 1 931 . 83 ARG HA H 5.28 0.01 1 932 . 83 ARG HB2 H 1.74 0.01 2 933 . 83 ARG HB3 H 1.66 0.01 2 934 . 83 ARG HD2 H 3.15 0.02 2 935 . 83 ARG HD3 H 3.21 0.01 2 936 . 83 ARG HG2 H 1.50 0.01 2 937 . 83 ARG HG3 H 1.62 0.00 2 938 . 83 ARG H H 8.26 0.01 1 939 . 83 ARG N N 126.12 0.04 1 940 . 84 LYS CA C 53.95 0.06 1 941 . 84 LYS CB C 37.09 0.08 1 942 . 84 LYS CD C 30.88 0.00 1 943 . 84 LYS CE C 41.31 0.00 1 944 . 84 LYS CG C 25.94 0.12 1 945 . 84 LYS C C 174.69 0.00 1 946 . 84 LYS HA H 5.88 0.01 1 947 . 84 LYS HB2 H 2.12 0.01 2 948 . 84 LYS HB3 H 1.76 0.01 2 949 . 84 LYS HG2 H 2.10 0.01 2 950 . 84 LYS HG3 H 1.37 0.01 2 951 . 84 LYS H H 9.80 0.01 1 952 . 84 LYS N N 123.00 0.05 1 953 . 85 HIS CA C 55.89 0.06 1 954 . 85 HIS CB C 33.10 0.03 1 955 . 85 HIS C C 177.41 0.00 1 956 . 85 HIS HA H 6.07 0.01 1 957 . 85 HIS HB2 H 3.73 0.02 2 958 . 85 HIS HB3 H 3.14 0.01 2 959 . 85 HIS HD2 H 7.08 0.01 1 960 . 85 HIS HE1 H 7.79 0.00 1 961 . 85 HIS H H 8.99 0.01 1 962 . 85 HIS N N 122.85 0.04 1 963 . 86 TYR CA C 56.80 0.04 1 964 . 86 TYR CB C 43.50 0.03 1 965 . 86 TYR C C 171.02 0.00 1 966 . 86 TYR HA H 5.96 0.01 1 967 . 86 TYR HB2 H 3.08 0.02 2 968 . 86 TYR HB3 H 2.68 0.01 2 969 . 86 TYR HD1 H 6.83 0.01 2 970 . 86 TYR HE1 H 6.66 0.01 2 971 . 86 TYR H H 9.15 0.01 1 972 . 86 TYR N N 121.32 0.07 1 973 . 87 ASN CA C 51.97 0.05 1 974 . 87 ASN CB C 39.89 0.04 1 975 . 87 ASN C C 173.63 0.00 1 976 . 87 ASN HA H 4.39 0.01 1 977 . 87 ASN HB2 H 0.01 0.01 2 978 . 87 ASN HB3 H 1.43 0.01 2 979 . 87 ASN H H 8.81 0.01 1 980 . 87 ASN N N 119.21 0.05 1 981 . 87 ASN ND2 N 111.39 0.00 1 982 . 88 LEU CA C 53.77 0.01 1 983 . 88 LEU CB C 41.64 0.03 1 984 . 88 LEU CD1 C 22.67 0.08 2 985 . 88 LEU CD2 C 25.56 0.08 2 986 . 88 LEU CG C 27.25 0.09 1 987 . 88 LEU C C 176.88 0.00 1 988 . 88 LEU HA H 5.22 0.01 1 989 . 88 LEU HB2 H 1.76 0.02 2 990 . 88 LEU HB3 H 1.58 0.01 2 991 . 88 LEU HD1 H 0.95 0.01 1 992 . 88 LEU HD2 H 1.06 0.01 1 993 . 88 LEU HG H 1.82 0.02 1 994 . 88 LEU H H 7.96 0.01 1 995 . 88 LEU N N 126.23 0.03 1 996 . 89 PHE CA C 56.63 0.02 1 997 . 89 PHE CB C 40.65 0.04 1 998 . 89 PHE C C 174.65 0.00 1 999 . 89 PHE HA H 4.95 0.00 1 1000 . 89 PHE HB3 H 3.05 0.01 2 1001 . 89 PHE HD1 H 7.13 0.01 2 1002 . 89 PHE HE1 H 7.40 0.01 2 1003 . 89 PHE H H 8.07 0.01 1 1004 . 89 PHE HZ H 7.13 0.00 1 1005 . 89 PHE N N 119.01 0.04 1 stop_ save_ ######################## # Coupling constants # ######################## save_tm1112_J _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $experimental_conditions _Spectrometer_frequency_1H 500 _Mol_system_component_name 'tm1112 1 monomer' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 VAL H 3 VAL HA 6.5 . . 0.1 2 3JHNHA 4 LYS H 4 LYS HA 7.9 . . 0.1 3 3JHNHA 5 ILE H 5 ILE HA 7.7 . . 0.1 4 3JHNHA 6 GLU H 6 GLU HA 8.2 . . 0.1 5 3JHNHA 9 THR H 9 THR HA 5.8 . . 0.1 6 3JHNHA 11 GLU H 11 GLU HA 3.9 . . 0.1 7 3JHNHA 12 LYS H 12 LYS HA 4.2 . . 0.1 8 3JHNHA 13 LEU H 13 LEU HA 3.7 . . 0.1 9 3JHNHA 16 LEU H 16 LEU HA 5.6 . . 0.1 10 3JHNHA 17 SER H 17 SER HA 5.6 . . 0.1 11 3JHNHA 20 LYS H 20 LYS HA 8.0 . . 0.1 12 3JHNHA 21 TRP H 21 TRP HA 5.1 . . 0.1 13 3JHNHA 23 ILE H 23 ILE HA 8.3 . . 0.1 14 3JHNHA 24 TRP H 24 TRP HA 8.1 . . 0.1 15 3JHNHA 25 GLU H 25 GLU HA 8.0 . . 0.1 16 3JHNHA 26 LYS H 26 LYS HA 6.5 . . 0.1 17 3JHNHA 27 GLU H 27 GLU HA 5.4 . . 0.1 18 3JHNHA 29 SER H 29 SER HA 5.7 . . 0.1 19 3JHNHA 30 GLU H 30 GLU HA 7.8 . . 0.1 20 3JHNHA 31 PHE H 31 PHE HA 6.2 . . 0.1 21 3JHNHA 33 TRP H 33 TRP HA 7.6 . . 0.1 22 3JHNHA 34 TYR H 34 TYR HA 7.9 . . 0.1 23 3JHNHA 35 TYR H 35 TYR HA 7.1 . . 0.1 24 3JHNHA 36 ASP H 36 ASP HA 6.1 . . 0.1 25 3JHNHA 37 THR H 37 THR HA 6.9 . . 0.1 26 3JHNHA 38 ASN H 38 ASN HA 5.2 . . 0.1 27 3JHNHA 40 THR H 40 THR HA 8.1 . . 0.1 28 3JHNHA 41 CYS H 41 CYS HA 7.1 . . 0.1 29 3JHNHA 42 TYR H 42 TYR HA 7.8 . . 0.1 30 3JHNHA 43 ILE H 43 ILE HA 6.9 . . 0.1 31 3JHNHA 44 LEU H 44 LEU HA 6.8 . . 0.1 32 3JHNHA 45 GLU H 45 GLU HA 6.6 . . 0.1 33 3JHNHA 47 LYS H 47 LYS HA 6.5 . . 0.1 34 3JHNHA 48 VAL H 48 VAL HA 8.1 . . 0.1 35 3JHNHA 49 GLU H 49 GLU HA 8.6 . . 0.1 36 3JHNHA 50 VAL H 50 VAL HA 8.3 . . 0.1 37 3JHNHA 52 THR H 52 THR HA 6.1 . . 0.1 38 3JHNHA 56 LYS H 56 LYS HA 7.1 . . 0.1 39 3JHNHA 57 LYS H 57 LYS HA 8.1 . . 0.1 40 3JHNHA 58 TYR H 58 TYR HA 8.5 . . 0.1 41 3JHNHA 59 VAL H 59 VAL HA 7.8 . . 0.1 42 3JHNHA 60 ILE H 60 ILE HA 8.8 . . 0.1 43 3JHNHA 61 GLU H 61 GLU HA 7.2 . . 0.1 44 3JHNHA 64 ASP H 64 ASP HA 5.4 . . 0.1 45 3JHNHA 65 LEU H 65 LEU HA 8.0 . . 0.1 46 3JHNHA 66 VAL H 66 VAL HA 8.8 . . 0.1 47 3JHNHA 68 PHE H 68 PHE HA 7.9 . . 0.1 48 3JHNHA 72 LEU H 72 LEU HA 4.8 . . 0.1 49 3JHNHA 73 ARG H 73 ARG HA 8.1 . . 0.1 50 3JHNHA 74 CYS H 74 CYS HA 6.2 . . 0.1 51 3JHNHA 75 ARG H 75 ARG HA 8.2 . . 0.1 52 3JHNHA 78 VAL H 78 VAL HA 7.0 . . 0.1 53 3JHNHA 79 LEU H 79 LEU HA 8.4 . . 0.1 54 3JHNHA 80 GLU H 80 GLU HA 9.0 . . 0.1 55 3JHNHA 82 VAL H 82 VAL HA 8.0 . . 0.1 56 3JHNHA 83 ARG H 83 ARG HA 8.0 . . 0.1 57 3JHNHA 84 LYS H 84 LYS HA 7.9 . . 0.1 58 3JHNHA 86 TYR H 86 TYR HA 6.8 . . 0.1 59 3JHNHA 88 LEU H 88 LEU HA 8.8 . . 0.1 60 3JHNHA 89 PHE H 89 PHE HA 7.6 . . 0.1 stop_ save_