data_6519 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of Calsensin ; _BMRB_accession_number 6519 _BMRB_flat_file_name bmr6519.str _Entry_type original _Submission_date 2005-02-19 _Accession_date 2005-02-21 _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 Venkitaramani Deepa V. . 2 Fulton D. Bruce . 3 Andreotti Amy H. . 4 Johansen Kristen M. . 5 Johansen Jorgen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 377 "13C chemical shifts" 217 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-07-25 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and backbone dynamics of Calsensin, an invertebrate neuronal calcium-binding protein. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15937283 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Venkitaramani Deepa V. . 2 Fulton D. Bruce . 3 Andreotti Amy H. . 4 Johansen Kristen H. . 5 Johansen Jorgen . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1894 _Page_last 1901 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Calsensin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Calsensin $Calsensin stop_ _System_molecular_weight 9101 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function calcium-binding stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Calsensin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calsensin _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MACKVKAELEAAFKKLDANG DGYVTALELQTFMVTLDAYK ALSKDKVKEASAKLIKMADK NSDGKISKEEFLNANAELLC QLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 CYS 4 LYS 5 VAL 6 LYS 7 ALA 8 GLU 9 LEU 10 GLU 11 ALA 12 ALA 13 PHE 14 LYS 15 LYS 16 LEU 17 ASP 18 ALA 19 ASN 20 GLY 21 ASP 22 GLY 23 TYR 24 VAL 25 THR 26 ALA 27 LEU 28 GLU 29 LEU 30 GLN 31 THR 32 PHE 33 MET 34 VAL 35 THR 36 LEU 37 ASP 38 ALA 39 TYR 40 LYS 41 ALA 42 LEU 43 SER 44 LYS 45 ASP 46 LYS 47 VAL 48 LYS 49 GLU 50 ALA 51 SER 52 ALA 53 LYS 54 LEU 55 ILE 56 LYS 57 MET 58 ALA 59 ASP 60 LYS 61 ASN 62 SER 63 ASP 64 GLY 65 LYS 66 ILE 67 SER 68 LYS 69 GLU 70 GLU 71 PHE 72 LEU 73 ASN 74 ALA 75 ASN 76 ALA 77 GLU 78 LEU 79 LEU 80 CYS 81 GLN 82 LEU 83 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16762 Calsensin 100.00 83 100.00 100.00 8.67e-49 PDB 1YX7 "Nmr Structure Of Calsensin, Energy Minimized Average Structure." 100.00 83 100.00 100.00 8.67e-49 PDB 1YX8 "Nmr Structure Of Calsensin, 20 Low Energy Structures." 100.00 83 100.00 100.00 8.67e-49 GB AAC46630 "calsensin [Haemopis marmorata]" 100.00 83 100.00 100.00 8.67e-49 SP Q25088 "RecName: Full=Calsensin; AltName: Full=LAN3-6 antigen [Haemopis marmorata]" 100.00 83 100.00 100.00 8.67e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Calsensin Leech 38567 Eukaryota Metazoa Haemopis marmorata 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 $Calsensin '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 $Calsensin 1.7 mM '[U-95% 13C; U-98% 15N]' 'Sodium chloride' 75 mM . 'Sodium Phosphate' 50 mM . Dithiothreotol 2 mM . stop_ save_ ############################ # Computer software used # ############################ save_software _Saveframe_category software _Name XWinNMR _Version . loop_ _Task 'Spectrum acquisition' Phasing stop_ _Details . save_ save_software2 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task Assignments 'restraint generation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label . save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label . save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label . save_ save_3D_1H-13N_HCCH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13N HCCH' _Sample_label . save_ save_3D_1H-13C-15N_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HNCACB' _Sample_label . save_ save_3D_1H-13C-15N_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HN(CO)CACB' _Sample_label . save_ save_3D_15N-15N-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-15N-1H NOESY' _Sample_label . save_ save_2D_1H-15NHSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15NHSQC' _Sample_label . save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label . save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_1H-15NHSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15NHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.05 pH temperature 298 0.5 K 'ionic strength' 0.125 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 external 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Calsensin _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 6 6 LYS CA C 60.762 . 1 2 6 6 LYS CB C 32.515 . 1 3 6 6 LYS CG C 25.369 . 1 4 6 6 LYS CD C 30.587 . 1 5 7 7 ALA H H 8.011 . 1 6 7 7 ALA HA H 4.243 . 1 7 7 7 ALA HB H 1.548 . 1 8 7 7 ALA CA C 55.883 . 1 9 7 7 ALA CB C 18.900 . 1 10 7 7 ALA N N 122.132 . 1 11 8 8 GLU H H 8.217 . 1 12 8 8 GLU HA H 4.172 . 1 13 8 8 GLU HB2 H 2.147 . 2 14 8 8 GLU HB3 H 2.270 . 2 15 8 8 GLU HG2 H 2.291 . 2 16 8 8 GLU HG3 H 2.470 . 2 17 8 8 GLU CA C 59.926 . 1 18 8 8 GLU CB C 30.394 . 1 19 8 8 GLU CG C 36.872 . 1 20 8 8 GLU N N 121.591 . 1 21 9 9 LEU H H 8.565 . 1 22 9 9 LEU HA H 4.273 . 1 23 9 9 LEU HB2 H 1.513 . 2 24 9 9 LEU HB3 H 2.193 . 2 25 9 9 LEU HG H 1.864 . 1 26 9 9 LEU HD1 H 0.967 . 4 27 9 9 LEU HD2 H 0.769 . 4 28 9 9 LEU CA C 59.047 . 1 29 9 9 LEU CB C 43.020 . 1 30 9 9 LEU CG C 27.051 . 1 31 9 9 LEU CD1 C 26.726 . 2 32 9 9 LEU CD2 C 24.726 . 1 33 9 9 LEU N N 123.997 . 1 34 10 10 GLU H H 8.626 . 1 35 10 10 GLU HA H 3.875 . 1 36 10 10 GLU HB2 H 2.173 . 2 37 10 10 GLU HG2 H 2.451 . 2 38 10 10 GLU CA C 61.239 . 1 39 10 10 GLU CB C 30.167 . 1 40 10 10 GLU N N 121.235 . 1 41 11 11 ALA H H 7.948 . 1 42 11 11 ALA HA H 4.103 . 1 43 11 11 ALA HB H 1.533 . 1 44 11 11 ALA CA C 55.377 . 1 45 11 11 ALA CB C 18.847 . 1 46 11 11 ALA N N 122.620 . 1 47 12 12 ALA H H 8.099 . 1 48 12 12 ALA HA H 4.050 . 1 49 12 12 ALA HB H 1.610 . 1 50 12 12 ALA CA C 55.501 . 1 51 12 12 ALA CB C 18.475 . 1 52 12 12 ALA N N 123.025 . 1 53 13 13 PHE H H 8.429 . 1 54 13 13 PHE HA H 4.348 . 1 55 13 13 PHE HB2 H 2.871 . 2 56 13 13 PHE HB3 H 2.605 . 2 57 13 13 PHE HD1 H 6.489 . 2 58 13 13 PHE HE1 H 6.982 . 2 59 13 13 PHE HZ H 6.790 . 1 60 13 13 PHE CA C 62.935 . 1 61 13 13 PHE CB C 38.916 . 1 62 13 13 PHE N N 120.635 . 1 63 14 14 LYS H H 7.652 . 1 64 14 14 LYS HA H 3.803 . 1 65 14 14 LYS HB2 H 1.877 . 2 66 14 14 LYS HG2 H 1.492 . 2 67 14 14 LYS HD2 H 1.614 . 2 68 14 14 LYS HD3 H 1.684 . 2 69 14 14 LYS HE2 H 3.059 . 2 70 14 14 LYS HE3 H 2.614 . 2 71 14 14 LYS CA C 59.762 . 1 72 14 14 LYS CB C 32.983 . 1 73 14 14 LYS CG C 25.919 . 1 74 14 14 LYS CD C 29.606 . 1 75 14 14 LYS CE C 42.705 . 1 76 14 14 LYS N N 117.179 . 1 77 15 15 LYS H H 7.128 . 1 78 15 15 LYS HA H 3.902 . 1 79 15 15 LYS HB2 H 1.723 . 2 80 15 15 LYS HG2 H 1.459 . 2 81 15 15 LYS HD2 H 1.237 . 2 82 15 15 LYS HE2 H 4.076 . 2 83 15 15 LYS HZ H 5.029 . 1 84 15 15 LYS CA C 58.629 . 1 85 15 15 LYS CB C 32.870 . 1 86 15 15 LYS CG C 25.354 . 1 87 15 15 LYS CE C 42.705 . 1 88 15 15 LYS N N 117.895 . 1 89 16 16 LEU H H 7.251 . 1 90 16 16 LEU HA H 3.634 . 1 91 16 16 LEU HB2 H 0.877 . 2 92 16 16 LEU HB3 H 1.180 . 2 93 16 16 LEU HG H 1.100 . 1 94 16 16 LEU HD1 H 0.335 . 4 95 16 16 LEU HD2 H 0.258 . 4 96 16 16 LEU CA C 57.116 . 1 97 16 16 LEU CB C 44.612 . 1 98 16 16 LEU CG C 27.564 . 1 99 16 16 LEU CD1 C 25.749 . 1 100 16 16 LEU N N 119.267 . 1 101 17 17 ASP H H 7.644 . 1 102 17 17 ASP HA H 4.358 . 1 103 17 17 ASP HB2 H 1.633 . 2 104 17 17 ASP HB3 H 2.230 . 2 105 17 17 ASP CA C 52.787 . 1 106 17 17 ASP CB C 38.655 . 1 107 17 17 ASP N N 118.180 . 1 108 18 18 ALA H H 7.608 . 1 109 18 18 ALA HA H 4.034 . 1 110 18 18 ALA HB H 1.508 . 1 111 18 18 ALA CA C 55.344 . 1 112 18 18 ALA CB C 20.193 . 1 113 18 18 ALA N N 131.069 . 1 114 19 19 ASN H H 7.860 . 1 115 19 19 ASN HA H 4.775 . 1 116 19 19 ASN HB2 H 2.888 . 2 117 19 19 ASN HB3 H 3.323 . 2 118 19 19 ASN HD21 H 8.051 . 2 119 19 19 ASN HD22 H 6.572 . 2 120 19 19 ASN CA C 52.028 . 1 121 19 19 ASN CB C 38.040 . 1 122 19 19 ASN N N 112.633 . 1 123 19 19 ASN ND2 N 114.479 . 1 124 20 20 GLY H H 7.758 . 1 125 20 20 GLY HA2 H 3.788 . 2 126 20 20 GLY HA3 H 3.819 . 2 127 20 20 GLY CA C 48.065 . 1 128 20 20 GLY N N 111.540 . 1 129 21 21 ASP H H 8.178 . 1 130 21 21 ASP HA H 4.584 . 1 131 21 21 ASP HB2 H 2.503 . 2 132 21 21 ASP HB3 H 3.249 . 2 133 21 21 ASP CA C 53.978 . 1 134 21 21 ASP CB C 41.477 . 1 135 21 21 ASP N N 120.718 . 1 136 22 22 GLY H H 10.438 . 1 137 22 22 GLY HA2 H 3.473 . 2 138 22 22 GLY HA3 H 4.097 . 2 139 22 22 GLY CA C 45.940 . 1 140 22 22 GLY N N 113.144 . 1 141 23 23 TYR H H 8.107 . 1 142 23 23 TYR HA H 5.351 . 1 143 23 23 TYR HB2 H 2.470 . 2 144 23 23 TYR HB3 H 2.732 . 2 145 23 23 TYR HD1 H 6.727 . 2 146 23 23 TYR HE1 H 6.865 . 2 147 23 23 TYR CA C 56.960 . 1 148 23 23 TYR CB C 43.469 . 1 149 23 23 TYR N N 118.428 . 1 150 24 24 VAL H H 10.037 . 1 151 24 24 VAL HA H 4.904 . 1 152 24 24 VAL HB H 1.942 . 1 153 24 24 VAL HG1 H 0.243 . 4 154 24 24 VAL HG2 H 0.863 . 4 155 24 24 VAL CA C 62.052 . 1 156 24 24 VAL CB C 34.074 . 1 157 24 24 VAL CG1 C 24.017 . 2 158 24 24 VAL CG2 C 22.643 . 2 159 24 24 VAL N N 127.960 . 1 160 25 25 THR H H 8.463 . 1 161 25 25 THR HA H 4.690 . 1 162 25 25 THR HB H 4.805 . 1 163 25 25 THR HG1 H 4.900 . 1 164 25 25 THR HG2 H 1.255 . 1 165 25 25 THR CA C 60.020 . 1 166 25 25 THR CB C 72.379 . 1 167 25 25 THR CG2 C 22.643 . 1 168 25 25 THR N N 119.287 . 1 169 26 26 ALA H H 9.449 . 1 170 26 26 ALA HA H 3.962 . 1 171 26 26 ALA HB H 1.464 . 1 172 26 26 ALA CA C 56.778 . 1 173 26 26 ALA CB C 18.264 . 1 174 26 26 ALA N N 124.696 . 1 175 27 27 LEU H H 8.174 . 1 176 27 27 LEU HA H 4.070 . 1 177 27 27 LEU HB2 H 1.628 . 2 178 27 27 LEU HB3 H 1.642 . 2 179 27 27 LEU HG H 1.464 . 1 180 27 27 LEU HD2 H 0.891 . 4 181 27 27 LEU CA C 58.700 . 1 182 27 27 LEU CB C 42.389 . 1 183 27 27 LEU CG C 28.096 . 1 184 27 27 LEU CD1 C 25.098 . 1 185 27 27 LEU CD2 C 23.745 . 1 186 27 27 LEU N N 119.166 . 1 187 28 28 GLU H H 7.703 . 1 188 28 28 GLU HA H 3.992 . 1 189 28 28 GLU HB2 H 2.619 . 2 190 28 28 GLU HB3 H 2.220 . 2 191 28 28 GLU HG2 H 2.678 . 2 192 28 28 GLU HG3 H 2.365 . 2 193 28 28 GLU CA C 60.272 . 1 194 28 28 GLU CB C 29.974 . 1 195 28 28 GLU CG C 38.338 . 1 196 28 28 GLU N N 122.665 . 1 197 29 29 LEU H H 8.637 . 1 198 29 29 LEU HA H 4.060 . 1 199 29 29 LEU HB2 H 1.719 . 2 200 29 29 LEU HB3 H 1.870 . 2 201 29 29 LEU HD2 H 0.886 . 4 202 29 29 LEU CA C 59.109 . 1 203 29 29 LEU CB C 42.714 . 1 204 29 29 LEU N N 123.013 . 1 205 30 30 GLN H H 8.813 . 1 206 30 30 GLN HA H 3.811 . 1 207 30 30 GLN HB2 H 2.096 . 2 208 30 30 GLN HG2 H 2.220 . 2 209 30 30 GLN HG3 H 2.616 . 2 210 30 30 GLN HE21 H 7.142 . 2 211 30 30 GLN HE22 H 6.997 . 2 212 30 30 GLN CA C 60.338 . 1 213 30 30 GLN CB C 28.973 . 1 214 30 30 GLN CG C 35.210 . 1 215 30 30 GLN N N 120.534 . 1 216 30 30 GLN NE2 N 111.128 . 1 217 31 31 THR H H 8.146 . 1 218 31 31 THR HA H 4.291 . 1 219 31 31 THR HB H 3.840 . 1 220 31 31 THR HG1 H 0.930 . 1 221 31 31 THR HG2 H 1.272 . 1 222 31 31 THR CA C 66.974 . 1 223 31 31 THR CB C 69.432 . 1 224 31 31 THR CG2 C 21.693 . 1 225 31 31 THR N N 115.685 . 1 226 32 32 PHE H H 7.490 . 1 227 32 32 PHE HA H 4.431 . 1 228 32 32 PHE HB2 H 2.963 . 2 229 32 32 PHE HB3 H 3.367 . 2 230 32 32 PHE HD1 H 7.039 . 2 231 32 32 PHE HE1 H 7.375 . 2 232 32 32 PHE HZ H 7.190 . 1 233 32 32 PHE CA C 61.475 . 1 234 32 32 PHE CB C 41.493 . 1 235 32 32 PHE N N 121.434 . 1 236 33 33 MET H H 9.191 . 1 237 33 33 MET HA H 3.558 . 1 238 33 33 MET HB2 H 1.798 . 2 239 33 33 MET HG2 H 2.231 . 2 240 33 33 MET HE H 0.909 . 1 241 33 33 MET CA C 60.686 . 1 242 33 33 MET CB C 34.488 . 1 243 33 33 MET N N 121.493 . 1 244 34 34 VAL H H 7.196 . 1 245 34 34 VAL HA H 3.935 . 1 246 34 34 VAL HB H 2.473 . 1 247 34 34 VAL HG1 H 1.113 . 4 248 34 34 VAL HG2 H 1.052 . 4 249 34 34 VAL CA C 64.761 . 1 250 34 34 VAL CB C 31.309 . 1 251 34 34 VAL CG1 C 22.208 . 2 252 34 34 VAL CG2 C 19.577 . 2 253 34 34 VAL N N 108.839 . 1 254 35 35 THR H H 7.589 . 1 255 35 35 THR HA H 4.300 . 1 256 35 35 THR HB H 3.849 . 1 257 35 35 THR HG2 H 1.272 . 1 258 35 35 THR CA C 62.821 . 1 259 35 35 THR CB C 70.166 . 1 260 35 35 THR CG2 C 21.533 . 1 261 35 35 THR N N 111.312 . 1 262 36 36 LEU H H 7.820 . 1 263 36 36 LEU HA H 4.513 . 1 264 36 36 LEU HB2 H 1.634 . 2 265 36 36 LEU HB3 H 2.236 . 2 266 36 36 LEU HG H 1.457 . 1 267 36 36 LEU HD1 H 0.624 . 4 268 36 36 LEU HD2 H 0.996 . 4 269 36 36 LEU CA C 53.814 . 1 270 36 36 LEU CB C 42.832 . 1 271 36 36 LEU CG C 26.529 . 1 272 36 36 LEU CD1 C 21.819 . 2 273 36 36 LEU CD2 C 22.611 . 1 274 36 36 LEU N N 124.653 . 1 275 37 37 ASP H H 9.063 . 1 276 37 37 ASP HA H 4.144 . 1 277 37 37 ASP HB2 H 2.595 . 2 278 37 37 ASP CA C 58.842 . 1 279 37 37 ASP CB C 40.790 . 1 280 37 37 ASP N N 125.846 . 1 281 38 38 ALA H H 8.558 . 1 282 38 38 ALA HA H 3.866 . 1 283 38 38 ALA HB H 0.837 . 1 284 38 38 ALA CA C 54.853 . 1 285 38 38 ALA CB C 19.010 . 1 286 38 38 ALA N N 119.361 . 1 287 39 39 TYR H H 7.065 . 1 288 39 39 TYR HA H 4.781 . 1 289 39 39 TYR HB2 H 3.086 . 2 290 39 39 TYR HB3 H 2.987 . 2 291 39 39 TYR HD1 H 7.188 . 2 292 39 39 TYR HE1 H 6.859 . 2 293 39 39 TYR HH H 7.797 . 1 294 39 39 TYR CA C 57.613 . 1 295 39 39 TYR CB C 39.378 . 1 296 39 39 TYR N N 112.849 . 1 297 40 40 LYS H H 7.769 . 1 298 40 40 LYS HA H 4.127 . 1 299 40 40 LYS HB2 H 1.824 . 2 300 40 40 LYS HG2 H 1.346 . 2 301 40 40 LYS HD2 H 1.528 . 2 302 40 40 LYS HE2 H 3.030 . 2 303 40 40 LYS CA C 59.956 . 1 304 40 40 LYS CB C 33.143 . 1 305 40 40 LYS CG C 24.545 . 1 306 40 40 LYS CD C 30.349 . 1 307 40 40 LYS CE C 42.602 . 1 308 40 40 LYS N N 120.917 . 1 309 41 41 ALA H H 8.521 . 1 310 41 41 ALA HA H 4.541 . 1 311 41 41 ALA HB H 1.368 . 1 312 41 41 ALA CA C 51.980 . 1 313 41 41 ALA CB C 19.589 . 1 314 41 41 ALA N N 121.701 . 1 315 42 42 LEU H H 7.328 . 1 316 42 42 LEU HA H 4.452 . 1 317 42 42 LEU HB2 H 1.636 . 2 318 42 42 LEU HB3 H 1.953 . 2 319 42 42 LEU HG H 1.827 . 1 320 42 42 LEU HD1 H 1.071 . 4 321 42 42 LEU HD2 H 0.929 . 4 322 42 42 LEU CA C 54.785 . 1 323 42 42 LEU CB C 44.028 . 1 324 42 42 LEU CG C 26.958 . 1 325 42 42 LEU CD1 C 23.269 . 1 326 42 42 LEU CD2 C 19.689 . 1 327 42 42 LEU N N 120.982 . 1 328 43 43 SER H H 8.312 . 1 329 43 43 SER HA H 4.444 . 1 330 43 43 SER HB2 H 4.034 . 2 331 43 43 SER HG H 4.801 . 1 332 43 43 SER CA C 58.223 . 1 333 43 43 SER CB C 64.731 . 1 334 43 43 SER N N 117.983 . 1 335 44 44 LYS H H 8.924 . 1 336 44 44 LYS HA H 4.770 . 1 337 44 44 LYS HB2 H 1.921 . 2 338 44 44 LYS HG2 H 1.108 . 2 339 44 44 LYS HD2 H 1.544 . 2 340 44 44 LYS HE2 H 4.058 . 2 341 44 44 LYS HE3 H 4.007 . 2 342 44 44 LYS HZ H 4.347 . 1 343 44 44 LYS CA C 60.447 . 1 344 44 44 LYS CB C 32.530 . 1 345 44 44 LYS CG C 25.493 . 1 346 44 44 LYS CD C 30.158 . 1 347 44 44 LYS CE C 42.602 . 1 348 44 44 LYS N N 123.672 . 1 349 45 45 ASP H H 8.628 . 1 350 45 45 ASP HA H 4.383 . 1 351 45 45 ASP HB2 H 2.544 . 2 352 45 45 ASP HB3 H 2.723 . 2 353 45 45 ASP CA C 57.686 . 1 354 45 45 ASP CB C 40.475 . 1 355 45 45 ASP N N 118.880 . 1 356 46 46 LYS H H 7.726 . 1 357 46 46 LYS HA H 4.235 . 1 358 46 46 LYS HB2 H 1.968 . 2 359 46 46 LYS HG2 H 1.488 . 2 360 46 46 LYS HD2 H 1.649 . 2 361 46 46 LYS HE2 H 2.200 . 2 362 46 46 LYS CA C 58.989 . 1 363 46 46 LYS CB C 33.025 . 1 364 46 46 LYS CG C 26.169 . 1 365 46 46 LYS CD C 29.095 . 1 366 46 46 LYS CE C 42.826 . 1 367 46 46 LYS N N 122.571 . 1 368 47 47 VAL H H 8.276 . 1 369 47 47 VAL HA H 3.581 . 1 370 47 47 VAL HB H 2.199 . 1 371 47 47 VAL HG1 H 0.908 . 4 372 47 47 VAL HG2 H 1.105 . 4 373 47 47 VAL CA C 67.576 . 1 374 47 47 VAL CB C 31.675 . 1 375 47 47 VAL CG1 C 24.937 . 1 376 47 47 VAL CG2 C 22.484 . 1 377 47 47 VAL N N 124.755 . 1 378 48 48 LYS H H 8.224 . 1 379 48 48 LYS HA H 3.858 . 1 380 48 48 LYS HB2 H 1.532 . 2 381 48 48 LYS HG2 H 1.295 . 2 382 48 48 LYS HD2 H 1.955 . 2 383 48 48 LYS HE2 H 2.192 . 2 384 48 48 LYS CA C 60.954 . 1 385 48 48 LYS CB C 33.055 . 1 386 48 48 LYS N N 123.030 . 1 387 49 49 GLU H H 7.971 . 1 388 49 49 GLU HA H 4.059 . 1 389 49 49 GLU HB2 H 2.166 . 2 390 49 49 GLU HG2 H 1.056 . 2 391 49 49 GLU CA C 59.605 . 1 392 49 49 GLU CB C 30.926 . 1 393 49 49 GLU CG C 36.827 . 1 394 49 49 GLU N N 121.714 . 1 395 50 50 ALA H H 8.136 . 1 396 50 50 ALA HA H 4.244 . 1 397 50 50 ALA HB H 1.518 . 1 398 50 50 ALA CA C 55.773 . 1 399 50 50 ALA CB C 18.809 . 1 400 50 50 ALA N N 123.863 . 1 401 51 51 SER H H 8.650 . 1 402 51 51 SER HA H 5.042 . 1 403 51 51 SER HB2 H 3.964 . 2 404 51 51 SER CA C 62.092 . 1 405 51 51 SER CB C 63.768 . 1 406 51 51 SER N N 116.038 . 1 407 52 52 ALA H H 7.853 . 1 408 52 52 ALA HA H 4.113 . 1 409 52 52 ALA HB H 1.552 . 1 410 52 52 ALA CA C 55.624 . 1 411 52 52 ALA CB C 18.815 . 1 412 52 52 ALA N N 126.102 . 1 413 53 53 LYS H H 7.712 . 1 414 53 53 LYS HA H 4.006 . 1 415 53 53 LYS HB2 H 1.701 . 2 416 53 53 LYS HG2 H 1.528 . 2 417 53 53 LYS HD2 H 1.367 . 2 418 53 53 LYS HE2 H 1.995 . 2 419 53 53 LYS CA C 60.200 . 1 420 53 53 LYS CB C 33.207 . 1 421 53 53 LYS CG C 26.189 . 1 422 53 53 LYS CD C 30.145 . 1 423 53 53 LYS CE C 42.824 . 1 424 53 53 LYS N N 120.378 . 1 425 54 54 LEU H H 7.646 . 1 426 54 54 LEU HA H 4.125 . 1 427 54 54 LEU HB2 H 1.306 . 2 428 54 54 LEU HB3 H 1.985 . 2 429 54 54 LEU HG H 1.308 . 1 430 54 54 LEU HD1 H 0.872 . 4 431 54 54 LEU HD2 H 0.911 . 4 432 54 54 LEU CA C 58.807 . 1 433 54 54 LEU CB C 41.854 . 1 434 54 54 LEU CG C 37.524 . 1 435 54 54 LEU CD1 C 26.034 . 1 436 54 54 LEU CD2 C 23.780 . 1 437 54 54 LEU N N 121.625 . 1 438 55 55 ILE H H 8.078 . 1 439 55 55 ILE HA H 3.517 . 1 440 55 55 ILE HB H 1.944 . 1 441 55 55 ILE HG12 H 1.162 . 9 442 55 55 ILE HG2 H 0.773 . 4 443 55 55 ILE CA C 65.699 . 1 444 55 55 ILE CB C 37.771 . 1 445 55 55 ILE CG1 C 29.516 . 2 446 55 55 ILE CG2 C 11.817 . 1 447 55 55 ILE CD1 C 17.378 . 1 448 55 55 ILE N N 119.099 . 1 449 56 56 LYS H H 7.913 . 1 450 56 56 LYS HA H 4.061 . 1 451 56 56 LYS HB2 H 1.946 . 2 452 56 56 LYS HG2 H 1.304 . 2 453 56 56 LYS HD2 H 1.520 . 2 454 56 56 LYS HE2 H 2.269 . 2 455 56 56 LYS CA C 59.737 . 1 456 56 56 LYS CB C 33.038 . 1 457 56 56 LYS CG C 25.856 . 1 458 56 56 LYS CE C 42.933 . 1 459 56 56 LYS N N 119.019 . 1 460 57 57 MET H H 7.574 . 1 461 57 57 MET HA H 4.141 . 1 462 57 57 MET HB2 H 2.163 . 2 463 57 57 MET HB3 H 2.328 . 2 464 57 57 MET HG2 H 2.604 . 2 465 57 57 MET HG3 H 2.821 . 2 466 57 57 MET HE H 1.716 . 1 467 57 57 MET CA C 58.751 . 1 468 57 57 MET CB C 34.041 . 1 469 57 57 MET CG C 25.290 . 1 470 57 57 MET CE C 42.565 . 1 471 57 57 MET N N 116.865 . 1 472 58 58 ALA H H 7.396 . 1 473 58 58 ALA HA H 4.584 . 1 474 58 58 ALA HB H 1.297 . 1 475 58 58 ALA CA C 52.408 . 1 476 58 58 ALA CB C 22.223 . 1 477 58 58 ALA N N 119.386 . 1 478 59 59 ASP H H 8.496 . 1 479 59 59 ASP HA H 4.540 . 1 480 59 59 ASP HB2 H 2.545 . 2 481 59 59 ASP HB3 H 2.884 . 2 482 59 59 ASP CA C 55.218 . 1 483 59 59 ASP CB C 41.171 . 1 484 59 59 ASP N N 119.819 . 1 485 60 60 LYS H H 8.242 . 1 486 60 60 LYS HA H 4.395 . 1 487 60 60 LYS HB2 H 1.706 . 2 488 60 60 LYS HG2 H 1.271 . 2 489 60 60 LYS HD2 H 1.464 . 2 490 60 60 LYS HE2 H 2.025 . 2 491 60 60 LYS HE3 H 1.900 . 2 492 60 60 LYS CA C 57.393 . 1 493 60 60 LYS CB C 33.861 . 1 494 60 60 LYS CG C 35.119 . 1 495 60 60 LYS CD C 29.325 . 1 496 60 60 LYS CE C 42.896 . 1 497 60 60 LYS N N 129.159 . 1 498 61 61 ASN H H 8.099 . 1 499 61 61 ASN HA H 4.963 . 1 500 61 61 ASN HB2 H 2.822 . 2 501 61 61 ASN HB3 H 3.305 . 2 502 61 61 ASN HD21 H 8.094 . 2 503 61 61 ASN HD22 H 6.551 . 2 504 61 61 ASN CA C 52.387 . 1 505 61 61 ASN CB C 37.994 . 1 506 61 61 ASN N N 116.879 . 1 507 61 61 ASN ND2 N 114.952 . 1 508 62 62 SER H H 7.840 . 1 509 62 62 SER HA H 4.060 . 1 510 62 62 SER HB2 H 3.835 . 2 511 62 62 SER CA C 59.859 . 1 512 62 62 SER CB C 62.097 . 1 513 62 62 SER N N 113.671 . 1 514 63 63 ASP H H 8.290 . 1 515 63 63 ASP HA H 4.745 . 1 516 63 63 ASP HB2 H 3.014 . 2 517 63 63 ASP HB3 H 2.415 . 2 518 63 63 ASP CA C 53.059 . 1 519 63 63 ASP CB C 41.205 . 1 520 63 63 ASP N N 119.528 . 1 521 64 64 GLY H H 10.176 . 1 522 64 64 GLY HA2 H 3.459 . 2 523 64 64 GLY HA3 H 4.073 . 2 524 64 64 GLY CA C 46.561 . 1 525 64 64 GLY N N 113.468 . 1 526 65 65 LYS H H 8.049 . 1 527 65 65 LYS HA H 4.946 . 1 528 65 65 LYS HB2 H 1.616 . 2 529 65 65 LYS HB3 H 1.637 . 2 530 65 65 LYS HG2 H 1.078 . 2 531 65 65 LYS HG3 H 1.097 . 2 532 65 65 LYS HD2 H 0.924 . 2 533 65 65 LYS HD3 H 1.269 . 2 534 65 65 LYS HE2 H 1.943 . 2 535 65 65 LYS HE3 H 2.307 . 2 536 65 65 LYS CA C 54.586 . 1 537 65 65 LYS CB C 37.086 . 1 538 65 65 LYS CG C 23.980 . 1 539 65 65 LYS CD C 29.655 . 1 540 65 65 LYS CE C 41.892 . 1 541 65 65 LYS N N 117.770 . 1 542 66 66 ILE H H 9.417 . 1 543 66 66 ILE HA H 5.185 . 1 544 66 66 ILE HB H 2.125 . 1 545 66 66 ILE HG12 H 0.901 . 9 546 66 66 ILE HG13 H 1.719 . 9 547 66 66 ILE HG2 H 1.282 . 4 548 66 66 ILE HD1 H 0.862 . 1 549 66 66 ILE CA C 60.609 . 1 550 66 66 ILE CB C 40.576 . 1 551 66 66 ILE CG1 C 27.152 . 2 552 66 66 ILE CG2 C 19.575 . 2 553 66 66 ILE CD1 C 13.461 . 1 554 66 66 ILE N N 125.740 . 1 555 67 67 SER H H 9.875 . 1 556 67 67 SER HA H 4.913 . 1 557 67 67 SER HB2 H 4.230 . 2 558 67 67 SER CA C 57.739 . 1 559 67 67 SER CB C 66.182 . 1 560 67 67 SER N N 127.558 . 1 561 68 68 LYS H H 7.594 . 1 562 68 68 LYS HA H 4.218 . 1 563 68 68 LYS HB2 H 1.418 . 2 564 68 68 LYS HB3 H 1.402 . 2 565 68 68 LYS HG2 H 0.243 . 2 566 68 68 LYS HD2 H 0.931 . 2 567 68 68 LYS HD3 H 0.889 . 2 568 68 68 LYS HE2 H 2.551 . 2 569 68 68 LYS CA C 61.420 . 1 570 68 68 LYS CB C 32.381 . 1 571 68 68 LYS CG C 25.114 . 1 572 68 68 LYS CD C 29.996 . 1 573 68 68 LYS CE C 42.363 . 1 574 68 68 LYS N N 123.154 . 1 575 69 69 GLU H H 8.402 . 1 576 69 69 GLU HA H 3.812 . 1 577 69 69 GLU HB2 H 1.866 . 2 578 69 69 GLU HG2 H 2.208 . 2 579 69 69 GLU CA C 60.285 . 1 580 69 69 GLU CB C 29.795 . 1 581 69 69 GLU CG C 36.849 . 1 582 69 69 GLU N N 118.579 . 1 583 70 70 GLU H H 7.723 . 1 584 70 70 GLU HA H 4.005 . 1 585 70 70 GLU HB2 H 2.362 . 2 586 70 70 GLU HG2 H 2.622 . 2 587 70 70 GLU CA C 58.935 . 1 588 70 70 GLU CB C 30.583 . 1 589 70 70 GLU CG C 38.314 . 1 590 70 70 GLU N N 119.552 . 1 591 71 71 PHE H H 8.677 . 1 592 71 71 PHE HA H 3.788 . 1 593 71 71 PHE HB2 H 1.280 . 2 594 71 71 PHE HB3 H 3.128 . 2 595 71 71 PHE HD1 H 7.017 . 2 596 71 71 PHE HE1 H 7.300 . 2 597 71 71 PHE HZ H 6.935 . 1 598 71 71 PHE CA C 62.654 . 1 599 71 71 PHE CB C 41.171 . 1 600 71 71 PHE N N 123.550 . 1 601 72 72 LEU H H 8.450 . 1 602 72 72 LEU HA H 3.964 . 1 603 72 72 LEU HB2 H 1.753 . 2 604 72 72 LEU HB3 H 1.885 . 2 605 72 72 LEU HG H 1.528 . 1 606 72 72 LEU HD1 H 0.836 . 2 607 72 72 LEU HD2 H 0.859 . 4 608 72 72 LEU CA C 57.999 . 1 609 72 72 LEU CB C 41.748 . 1 610 72 72 LEU N N 117.283 . 1 611 73 73 ASN H H 7.501 . 1 612 73 73 ASN HA H 4.752 . 1 613 73 73 ASN HB2 H 2.904 . 2 614 73 73 ASN HB3 H 2.698 . 2 615 73 73 ASN HD21 H 7.773 . 2 616 73 73 ASN HD22 H 6.975 . 2 617 73 73 ASN CA C 54.031 . 1 618 73 73 ASN CB C 40.019 . 1 619 73 73 ASN N N 116.646 . 1 620 73 73 ASN ND2 N 114.961 . 1 621 74 74 ALA H H 7.366 . 1 622 74 74 ALA HA H 4.379 . 1 623 74 74 ALA HB H 1.392 . 1 624 74 74 ALA CA C 52.748 . 1 625 74 74 ALA CB C 20.149 . 1 626 74 74 ALA N N 124.781 . 1 627 75 75 ASN H H 7.900 . 1 628 75 75 ASN HA H 4.367 . 1 629 75 75 ASN HB2 H 2.862 . 2 630 75 75 ASN HB3 H 4.766 . 2 631 75 75 ASN HD21 H 7.669 . 2 632 75 75 ASN HD22 H 6.957 . 2 633 75 75 ASN CA C 54.651 . 1 634 75 75 ASN CB C 40.333 . 1 635 75 75 ASN N N 117.804 . 1 636 75 75 ASN ND2 N 114.416 . 1 637 76 76 ALA H H 8.721 . 1 638 76 76 ALA HA H 4.006 . 1 639 76 76 ALA HB H 1.453 . 1 640 76 76 ALA CA C 55.389 . 1 641 76 76 ALA CB C 19.258 . 1 642 76 76 ALA N N 125.916 . 1 643 77 77 GLU H H 8.282 . 1 644 77 77 GLU HA H 4.195 . 1 645 77 77 GLU HB2 H 3.054 . 2 646 77 77 GLU HG2 H 2.463 . 2 647 77 77 GLU CA C 62.136 . 1 648 77 77 GLU CB C 27.479 . 1 649 77 77 GLU N N 119.314 . 1 650 78 78 LEU H H 7.565 . 1 651 78 78 LEU HA H 4.536 . 1 652 78 78 LEU HB2 H 2.128 . 2 653 78 78 LEU HG H 2.499 . 1 654 78 78 LEU HD1 H 0.875 . 2 655 78 78 LEU HD2 H 0.869 . 2 656 78 78 LEU CA C 57.075 . 1 657 78 78 LEU CB C 30.192 . 1 658 78 78 LEU N N 118.013 . 1 659 79 79 LEU H H 7.650 . 1 660 79 79 LEU HA H 4.779 . 1 661 79 79 LEU HB2 H 2.017 . 2 662 79 79 LEU HG H 1.806 . 1 663 79 79 LEU HD1 H 0.907 . 4 664 79 79 LEU CA C 54.429 . 1 665 79 79 LEU CB C 42.955 . 1 666 79 79 LEU N N 122.697 . 1 667 80 80 CYS H H 7.152 . 1 668 80 80 CYS HA H 4.370 . 1 669 80 80 CYS HB2 H 1.463 . 2 670 80 80 CYS HB3 H 1.773 . 2 671 80 80 CYS CA C 57.910 . 1 672 80 80 CYS CB C 35.408 . 1 673 80 80 CYS N N 124.400 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 26 '26,26,27,27,27' '94,94,94,95,95,95' '153,153,153,154,154,154' '180,180,180' '201,201,201' '247,247,247,248,248,248' '267,267,267,268,268,268' '320,320,320,321,321,321' '371,371,371,372,372,372' '430,430,430,431,431,431' '442,442,442' '547,547,547' '607,607,607' '663,663,663' stop_ save_