data_18323 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the calcium-bound CaM C-terminal domain in a complex ; _BMRB_accession_number 18323 _BMRB_flat_file_name bmr18323.str _Entry_type original _Submission_date 2012-03-10 _Accession_date 2012-03-10 _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 Liu Zhihong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 224 "13C chemical shifts" 261 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-08 original BMRB . stop_ _Original_release_date 2012-03-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the regulation of L-type voltage-gated calcium channels: interactions between the N-terminal cytoplasmic domain and Ca(2+)-calmodulin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22518098 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Zhihong . . 2 Vogel Hans J. . stop_ _Journal_abbreviation 'Front. Mol. Neurosci.' _Journal_name_full 'Frontiers in molecular neuroscience' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38 _Page_last 38 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calcium-bound CaM C-terminal domain in a complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calcium-bound CaM C-terminal domain in a complex' $CaM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8155.886 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; DTDSEEEIREAFRVFDKDGN GYISAAELRHVMTNLGEKLT DEEVDEMIREADIDGDGQVN YEEFVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 78 ASP 2 79 THR 3 80 ASP 4 81 SER 5 82 GLU 6 83 GLU 7 84 GLU 8 85 ILE 9 86 ARG 10 87 GLU 11 88 ALA 12 89 PHE 13 90 ARG 14 91 VAL 15 92 PHE 16 93 ASP 17 94 LYS 18 95 ASP 19 96 GLY 20 97 ASN 21 98 GLY 22 99 TYR 23 100 ILE 24 101 SER 25 102 ALA 26 103 ALA 27 104 GLU 28 105 LEU 29 106 ARG 30 107 HIS 31 108 VAL 32 109 MET 33 110 THR 34 111 ASN 35 112 LEU 36 113 GLY 37 114 GLU 38 115 LYS 39 116 LEU 40 117 THR 41 118 ASP 42 119 GLU 43 120 GLU 44 121 VAL 45 122 ASP 46 123 GLU 47 124 MET 48 125 ILE 49 126 ARG 50 127 GLU 51 128 ALA 52 129 ASP 53 130 ILE 54 131 ASP 55 132 GLY 56 133 ASP 57 134 GLY 58 135 GLN 59 136 VAL 60 137 ASN 61 138 TYR 62 139 GLU 63 140 GLU 64 141 PHE 65 142 VAL 66 143 GLN 67 144 MET 68 145 MET 69 146 THR 70 147 ALA 71 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CaM Human 9606 Eukaryota Metazoa Homo sapiens 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 $CaM 'recombinant technology' . Escherichia coli . pET30b 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 $CaM 1.0 mM 'natural abundance' TRIS 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D HCACO' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'calcium-bound CaM C-terminal domain in a complex' _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 78 1 ASP HA H 4.7250 0.01 1 2 78 1 ASP HB2 H 2.7610 0.01 2 3 78 1 ASP C C 176.1730 0.2 1 4 78 1 ASP CA C 54.6600 0.2 1 5 78 1 ASP CB C 41.1820 0.2 1 6 79 2 THR H H 8.2990 0.01 1 7 79 2 THR HA H 4.2810 0.01 1 8 79 2 THR HG2 H 1.2080 0.01 1 9 79 2 THR C C 174.5980 0.2 1 10 79 2 THR CA C 62.2780 0.2 1 11 79 2 THR CB C 69.3100 0.2 1 12 79 2 THR CG2 C 21.7900 0.2 1 13 79 2 THR N N 114.2870 0.1 1 14 80 3 ASP H H 8.4470 0.01 1 15 80 3 ASP HB2 H 2.7200 0.01 2 16 80 3 ASP C C 176.7880 0.2 1 17 80 3 ASP CA C 54.6600 0.2 1 18 80 3 ASP CB C 41.1820 0.2 1 19 80 3 ASP N N 122.3110 0.1 1 20 81 4 SER H H 8.3510 0.01 1 21 81 4 SER HA H 4.0220 0.01 1 22 81 4 SER C C 175.3370 0.2 1 23 81 4 SER CA C 58.7620 0.2 1 24 81 4 SER CB C 64.0360 0.2 1 25 81 4 SER N N 116.9340 0.1 1 26 82 5 GLU H H 8.5880 0.01 1 27 82 5 GLU HA H 4.1120 0.01 1 28 82 5 GLU HB2 H 1.8920 0.01 2 29 82 5 GLU HB3 H 1.5450 0.01 2 30 82 5 GLU HG2 H 2.3560 0.01 2 31 82 5 GLU C C 178.0670 0.2 1 32 82 5 GLU CA C 59.3480 0.2 1 33 82 5 GLU CB C 46.7490 0.2 1 34 82 5 GLU CG C 36.4670 0.2 1 35 82 5 GLU N N 123.4230 0.1 1 36 83 6 GLU H H 8.4120 0.01 1 37 83 6 GLU CA C 59.3480 0.2 1 38 83 6 GLU CB C 29.4620 0.2 1 39 83 6 GLU N N 118.9870 0.1 1 40 84 7 GLU HA H 4.1160 0.01 1 41 84 7 GLU HG2 H 2.3820 0.01 2 42 84 7 GLU C C 178.9690 0.2 1 43 84 7 GLU CA C 59.3480 0.2 1 44 84 7 GLU CB C 29.4620 0.2 1 45 84 7 GLU CG C 36.5490 0.2 1 46 85 8 ILE H H 8.0010 0.01 1 47 85 8 ILE HA H 3.9170 0.01 1 48 85 8 ILE HG12 H 2.1810 0.01 2 49 85 8 ILE C C 178.2830 0.2 1 50 85 8 ILE CA C 65.2080 0.2 1 51 85 8 ILE CB C 37.0800 0.2 1 52 85 8 ILE CG1 C 28.7030 0.2 1 53 85 8 ILE CG2 C 18.9700 0.2 1 54 85 8 ILE CD1 C 13.1920 0.2 1 55 85 8 ILE N N 121.8390 0.1 1 56 86 9 ARG H H 8.5440 0.01 1 57 86 9 ARG HA H 4.2600 0.01 1 58 86 9 ARG HB2 H 1.8470 0.01 2 59 86 9 ARG HG2 H 1.5840 0.01 2 60 86 9 ARG HD3 H 3.1610 0.01 2 61 86 9 ARG C C 179.2910 0.2 1 62 86 9 ARG CA C 59.9340 0.2 1 63 86 9 ARG CB C 29.4620 0.2 1 64 86 9 ARG CG C 27.4140 0.2 1 65 86 9 ARG CD C 43.1260 0.2 1 66 86 9 ARG N N 121.3280 0.1 1 67 87 10 GLU H H 8.2250 0.01 1 68 87 10 GLU HA H 4.1160 0.01 1 69 87 10 GLU HG2 H 2.3820 0.01 2 70 87 10 GLU C C 179.4980 0.2 1 71 87 10 GLU CA C 59.3480 0.2 1 72 87 10 GLU CB C 29.4620 0.2 1 73 87 10 GLU CG C 36.5490 0.2 1 74 87 10 GLU N N 118.3320 0.1 1 75 88 11 ALA H H 8.0010 0.01 1 76 88 11 ALA HA H 4.2430 0.01 1 77 88 11 ALA HB H 1.8930 0.01 1 78 88 11 ALA C C 176.7150 0.2 1 79 88 11 ALA CA C 55.2460 0.2 1 80 88 11 ALA CB C 18.1360 0.2 1 81 88 11 ALA N N 121.8390 0.1 1 82 89 12 PHE H H 8.6300 0.01 1 83 89 12 PHE HA H 4.9340 0.01 1 84 89 12 PHE HB2 H 2.9300 0.01 2 85 89 12 PHE C C 177.3700 0.2 1 86 89 12 PHE CA C 62.2780 0.2 1 87 89 12 PHE CB C 39.4240 0.2 1 88 89 12 PHE N N 118.7940 0.1 1 89 90 13 ARG H H 7.8910 0.01 1 90 90 13 ARG HA H 3.8620 0.01 1 91 90 13 ARG HB2 H 1.9850 0.01 2 92 90 13 ARG HG2 H 1.7420 0.01 2 93 90 13 ARG HD3 H 3.2580 0.01 2 94 90 13 ARG C C 177.5900 0.2 1 95 90 13 ARG CA C 58.7620 0.2 1 96 90 13 ARG CB C 30.0480 0.2 1 97 90 13 ARG CG C 28.0550 0.2 1 98 90 13 ARG CD C 43.5780 0.2 1 99 90 13 ARG N N 115.8370 0.1 1 100 91 14 VAL H H 7.4070 0.01 1 101 91 14 VAL C C 176.3430 0.2 1 102 91 14 VAL CA C 65.7940 0.2 1 103 91 14 VAL CB C 31.2200 0.2 1 104 91 14 VAL CG1 C 20.9990 0.2 2 105 91 14 VAL CG2 C 23.0330 0.2 2 106 91 14 VAL N N 118.3820 0.1 1 107 92 15 PHE H H 6.8920 0.01 1 108 92 15 PHE HA H 4.6610 0.01 1 109 92 15 PHE HB2 H 2.8540 0.01 2 110 92 15 PHE HB3 H 2.6570 0.01 2 111 92 15 PHE C C 176.3780 0.2 1 112 92 15 PHE CA C 59.9340 0.2 1 113 92 15 PHE CB C 41.1820 0.2 1 114 92 15 PHE N N 114.2570 0.1 1 115 93 16 ASP H H 7.8470 0.01 1 116 93 16 ASP HA H 4.6170 0.01 1 117 93 16 ASP HB2 H 2.1650 0.01 2 118 93 16 ASP HB3 H 1.3450 0.01 2 119 93 16 ASP C C 177.6950 0.2 1 120 93 16 ASP CA C 51.7300 0.2 1 121 93 16 ASP CB C 38.8380 0.2 1 122 93 16 ASP N N 116.2880 0.1 1 123 94 17 LYS H H 7.6620 0.01 1 124 94 17 LYS HA H 3.8890 0.01 1 125 94 17 LYS HB2 H 1.8370 0.01 2 126 94 17 LYS HD3 H 1.5480 0.01 2 127 94 17 LYS HE3 H 2.7790 0.01 2 128 94 17 LYS C C 178.2900 0.2 1 129 94 17 LYS CA C 58.7620 0.2 1 130 94 17 LYS CB C 32.3920 0.2 1 131 94 17 LYS CG C 23.8840 0.2 1 132 94 17 LYS CD C 28.1670 0.2 1 133 94 17 LYS CE C 41.4470 0.2 1 134 94 17 LYS N N 125.4400 0.1 1 135 95 18 ASP H H 8.3360 0.01 1 136 95 18 ASP HA H 4.5670 0.01 1 137 95 18 ASP HB2 H 3.0950 0.01 2 138 95 18 ASP HB3 H 2.6770 0.01 2 139 95 18 ASP C C 177.8260 0.2 1 140 95 18 ASP CA C 52.9020 0.2 1 141 95 18 ASP CB C 39.4240 0.2 1 142 95 18 ASP N N 114.2920 0.1 1 143 96 19 GLY H H 7.7970 0.01 1 144 96 19 GLY HA2 H 3.8580 0.01 2 145 96 19 GLY C C 175.1450 0.2 1 146 96 19 GLY CA C 47.0420 0.2 1 147 96 19 GLY N N 109.3740 0.1 1 148 97 20 ASN H H 8.4300 0.01 1 149 97 20 ASN HA H 4.6700 0.01 1 150 97 20 ASN HB2 H 3.4290 0.01 2 151 97 20 ASN HB3 H 2.6890 0.01 2 152 97 20 ASN C C 176.1200 0.2 1 153 97 20 ASN CA C 52.3160 0.2 1 154 97 20 ASN CB C 38.2520 0.2 1 155 97 20 ASN N N 119.9640 0.1 1 156 98 21 GLY H H 10.6380 0.01 1 157 98 21 GLY HA2 H 4.1190 0.01 2 158 98 21 GLY HA3 H 3.4850 0.01 2 159 98 21 GLY C C 172.7510 0.2 1 160 98 21 GLY CA C 44.6980 0.2 1 161 98 21 GLY N N 112.7260 0.1 1 162 99 22 TYR H H 7.7080 0.01 1 163 99 22 TYR HB2 H 2.5660 0.01 2 164 99 22 TYR C C 174.7950 0.2 1 165 99 22 TYR CA C 56.4180 0.2 1 166 99 22 TYR CB C 42.9400 0.2 1 167 99 22 TYR N N 116.4150 0.1 1 168 100 23 ILE H H 10.1970 0.01 1 169 100 23 ILE HG12 H 1.1030 0.01 2 170 100 23 ILE C C 175.5430 0.2 1 171 100 23 ILE CA C 61.1060 0.2 1 172 100 23 ILE CB C 39.4240 0.2 1 173 100 23 ILE CG1 C 26.5390 0.2 1 174 100 23 ILE CG2 C 17.5180 0.2 1 175 100 23 ILE CD1 C 16.1250 0.2 1 176 100 23 ILE N N 127.4880 0.1 1 177 101 24 SER H H 8.9980 0.01 1 178 101 24 SER HA H 4.9730 0.01 1 179 101 24 SER HB2 H 4.4900 0.01 2 180 101 24 SER HB3 H 4.0040 0.01 2 181 101 24 SER C C 175.3000 0.2 1 182 101 24 SER CA C 55.8320 0.2 1 183 101 24 SER CB C 66.9660 0.2 1 184 101 24 SER N N 123.8600 0.1 1 185 102 25 ALA H H 9.3770 0.01 1 186 102 25 ALA HA H 3.9380 0.01 1 187 102 25 ALA HB H 1.5260 0.01 1 188 102 25 ALA C C 179.3240 0.2 1 189 102 25 ALA CA C 55.8320 0.2 1 190 102 25 ALA CB C 17.7420 0.2 1 191 102 25 ALA N N 123.3280 0.1 1 192 103 26 ALA H H 8.3170 0.01 1 193 103 26 ALA HA H 4.0540 0.01 1 194 103 26 ALA HB H 1.4430 0.01 1 195 103 26 ALA C C 181.5350 0.2 1 196 103 26 ALA CA C 55.2460 0.2 1 197 103 26 ALA CB C 18.3280 0.2 1 198 103 26 ALA N N 118.5360 0.1 1 199 104 27 GLU H H 7.9770 0.01 1 200 104 27 GLU HA H 4.0330 0.01 1 201 104 27 GLU HB2 H 2.3110 0.01 2 202 104 27 GLU HG2 H 2.5890 0.01 2 203 104 27 GLU HG3 H 2.8150 0.01 2 204 104 27 GLU C C 178.9500 0.2 1 205 104 27 GLU CA C 59.3480 0.2 1 206 104 27 GLU CB C 28.8760 0.2 1 207 104 27 GLU CG C 38.2160 0.2 1 208 104 27 GLU N N 120.4190 0.1 1 209 105 28 LEU H H 8.5000 0.01 1 210 105 28 LEU HA H 4.1780 0.01 1 211 105 28 LEU HB2 H 1.9200 0.01 2 212 105 28 LEU HG H 1.4290 0.01 1 213 105 28 LEU HD1 H 0.6810 0.01 2 214 105 28 LEU C C 178.4020 0.2 1 215 105 28 LEU CA C 58.1760 0.2 1 216 105 28 LEU CB C 41.7680 0.2 1 217 105 28 LEU CG C 26.2740 0.2 1 218 105 28 LEU CD1 C 23.8800 0.2 2 219 105 28 LEU CD2 C 23.7270 0.2 2 220 105 28 LEU N N 120.6580 0.1 1 221 106 29 ARG H H 8.7270 0.01 1 222 106 29 ARG HA H 4.0420 0.01 1 223 106 29 ARG HB2 H 1.9510 0.01 2 224 106 29 ARG HG2 H 1.6530 0.01 2 225 106 29 ARG HD2 H 3.2490 0.01 2 226 106 29 ARG HD3 H 2.6520 0.01 2 227 106 29 ARG C C 177.5060 0.2 1 228 106 29 ARG CA C 59.9340 0.2 1 229 106 29 ARG CB C 30.6340 0.2 1 230 106 29 ARG CG C 27.6950 0.2 1 231 106 29 ARG CD C 43.7000 0.2 1 232 106 29 ARG N N 117.8070 0.1 1 233 107 30 HIS H H 8.0300 0.01 1 234 107 30 HIS HB2 H 3.3760 0.01 2 235 107 30 HIS C C 177.8620 0.2 1 236 107 30 HIS CA C 59.9340 0.2 1 237 107 30 HIS CB C 30.6340 0.2 1 238 107 30 HIS N N 119.8490 0.1 1 239 108 31 VAL H H 8.3220 0.01 1 240 108 31 VAL C C 178.4370 0.2 1 241 108 31 VAL CA C 66.9660 0.2 1 242 108 31 VAL CB C 31.8060 0.2 1 243 108 31 VAL N N 119.7840 0.1 1 244 109 32 MET H H 8.3970 0.01 1 245 109 32 MET HA H 4.3430 0.01 1 246 109 32 MET HB2 H 2.0140 0.01 2 247 109 32 MET HG2 H 2.4230 0.01 2 248 109 32 MET C C 179.2960 0.2 1 249 109 32 MET CA C 57.0040 0.2 1 250 109 32 MET CB C 29.4620 0.2 1 251 109 32 MET CG C 32.0220 0.2 1 252 109 32 MET N N 115.6990 0.1 1 253 110 33 THR H H 8.2960 0.01 1 254 110 33 THR HG2 H 1.2260 0.01 1 255 110 33 THR C C 178.2900 0.2 1 256 110 33 THR CA C 66.3800 0.2 1 257 110 33 THR CB C 68.7240 0.2 1 258 110 33 THR CG2 C 21.5350 0.2 1 259 110 33 THR N N 116.3620 0.1 1 260 111 34 ASN H H 7.9360 0.01 1 261 111 34 ASN HA H 4.6190 0.01 1 262 111 34 ASN HB2 H 2.8180 0.01 2 263 111 34 ASN C C 176.6980 0.2 1 264 111 34 ASN CA C 55.8320 0.2 1 265 111 34 ASN CB C 38.2520 0.2 1 266 111 34 ASN N N 122.8090 0.1 1 267 112 35 LEU H H 7.8150 0.01 1 268 112 35 LEU HA H 4.3220 0.01 1 269 112 35 LEU HB2 H 1.9130 0.01 2 270 112 35 LEU HG H 1.6860 0.01 1 271 112 35 LEU HD1 H 0.8010 0.01 2 272 112 35 LEU C C 177.2050 0.2 1 273 112 35 LEU CA C 55.2460 0.2 1 274 112 35 LEU CB C 42.3540 0.2 1 275 112 35 LEU CG C 25.8830 0.2 1 276 112 35 LEU CD1 C 22.8270 0.2 2 277 112 35 LEU CD2 C 22.8270 0.2 2 278 112 35 LEU N N 118.5230 0.1 1 279 113 36 GLY H H 7.8530 0.01 1 280 113 36 GLY HA2 H 4.2400 0.01 2 281 113 36 GLY HA3 H 3.7450 0.01 2 282 113 36 GLY C C 174.3540 0.2 1 283 113 36 GLY CA C 45.2840 0.2 1 284 113 36 GLY N N 107.2030 0.1 1 285 114 37 GLU H H 7.9090 0.01 1 286 114 37 GLU HA H 4.4350 0.01 1 287 114 37 GLU HB2 H 2.0550 0.01 2 288 114 37 GLU C C 175.3590 0.2 1 289 114 37 GLU CA C 54.6600 0.2 1 290 114 37 GLU CB C 30.6340 0.2 1 291 114 37 GLU CG C 35.0280 0.2 1 292 114 37 GLU N N 120.1990 0.1 1 293 115 38 LYS H H 8.6420 0.01 1 294 115 38 LYS HA H 4.3720 0.01 1 295 115 38 LYS HB2 H 1.6690 0.01 2 296 115 38 LYS HD3 H 1.3530 0.01 2 297 115 38 LYS HE3 H 2.9620 0.01 2 298 115 38 LYS C C 175.4640 0.2 1 299 115 38 LYS CA C 55.2460 0.2 1 300 115 38 LYS CB C 31.8060 0.2 1 301 115 38 LYS CG C 24.4860 0.2 1 302 115 38 LYS CD C 29.1230 0.2 1 303 115 38 LYS CE C 42.1070 0.2 1 304 115 38 LYS N N 124.4250 0.1 1 305 116 39 LEU H H 8.1020 0.01 1 306 116 39 LEU HA H 4.7420 0.01 1 307 116 39 LEU HB2 H 1.6050 0.01 2 308 116 39 LEU HG H 1.4200 0.01 1 309 116 39 LEU HD1 H 0.7260 0.01 2 310 116 39 LEU C C 178.3510 0.2 1 311 116 39 LEU CA C 54.0740 0.2 1 312 116 39 LEU CB C 44.1120 0.2 1 313 116 39 LEU CG C 27.9720 0.2 1 314 116 39 LEU CD1 C 24.4390 0.2 2 315 116 39 LEU CD2 C 26.7550 0.2 2 316 116 39 LEU N N 125.2580 0.1 1 317 117 40 THR H H 9.2970 0.01 1 318 117 40 THR HA H 4.7440 0.01 1 319 117 40 THR HB H 4.4560 0.01 1 320 117 40 THR HG2 H 1.3230 0.01 1 321 117 40 THR C C 175.5220 0.2 1 322 117 40 THR CA C 60.5200 0.2 1 323 117 40 THR CB C 71.0680 0.2 1 324 117 40 THR CG2 C 21.8760 0.2 1 325 117 40 THR N N 114.8110 0.1 1 326 118 41 ASP H H 8.9670 0.01 1 327 118 41 ASP HB2 H 2.7450 0.01 2 328 118 41 ASP HB3 H 2.5940 0.01 2 329 118 41 ASP C C 178.6440 0.2 1 330 118 41 ASP CA C 57.5900 0.2 1 331 118 41 ASP CB C 39.4240 0.2 1 332 118 41 ASP N N 121.2320 0.1 1 333 119 42 GLU H H 8.6790 0.01 1 334 119 42 GLU HA H 4.0510 0.01 1 335 119 42 GLU HB2 H 2.0930 0.01 2 336 119 42 GLU HG2 H 2.3600 0.01 2 337 119 42 GLU C C 178.8470 0.2 1 338 119 42 GLU CA C 59.9340 0.2 1 339 119 42 GLU CB C 28.8760 0.2 1 340 119 42 GLU CG C 36.2010 0.2 1 341 119 42 GLU N N 119.3570 0.1 1 342 120 43 GLU H H 7.9980 0.01 1 343 120 43 GLU HA H 4.0030 0.01 1 344 120 43 GLU HG2 H 2.2470 0.01 2 345 120 43 GLU C C 179.9960 0.2 1 346 120 43 GLU CA C 59.3480 0.2 1 347 120 43 GLU CB C 30.0480 0.2 1 348 120 43 GLU CG C 37.7610 0.2 1 349 120 43 GLU N N 118.7610 0.1 1 350 121 44 VAL H H 8.0510 0.01 1 351 121 44 VAL HA H 3.4390 0.01 1 352 121 44 VAL HG1 H 0.9320 0.01 2 353 121 44 VAL C C 177.4890 0.2 1 354 121 44 VAL CA C 66.9660 0.2 1 355 121 44 VAL CB C 31.2200 0.2 1 356 121 44 VAL N N 121.1650 0.1 1 357 122 45 ASP H H 8.0920 0.01 1 358 122 45 ASP HA H 4.3380 0.01 1 359 122 45 ASP HB2 H 2.7020 0.01 2 360 122 45 ASP C C 179.2260 0.2 1 361 122 45 ASP CA C 57.5900 0.2 1 362 122 45 ASP CB C 40.5960 0.2 1 363 122 45 ASP N N 119.5070 0.1 1 364 123 46 GLU H H 8.1310 0.01 1 365 123 46 GLU HA H 4.0330 0.01 1 366 123 46 GLU HB2 H 2.3660 0.01 2 367 123 46 GLU HG2 H 2.6780 0.01 2 368 123 46 GLU C C 178.6120 0.2 1 369 123 46 GLU CA C 59.3480 0.2 1 370 123 46 GLU CB C 29.4620 0.2 1 371 123 46 GLU CG C 35.9860 0.2 1 372 123 46 GLU N N 119.8710 0.1 1 373 124 47 MET H H 7.7810 0.01 1 374 124 47 MET CA C 60.5200 0.2 1 375 124 47 MET CB C 32.9780 0.2 1 376 124 47 MET N N 119.3950 0.1 1 377 125 48 ILE HA H 4.2340 0.01 1 378 125 48 ILE HB H 1.8920 0.01 1 379 125 48 ILE C C 177.5300 0.2 1 380 125 48 ILE CA C 63.4500 0.2 1 381 125 48 ILE CB C 35.9080 0.2 1 382 125 48 ILE CG1 C 27.2470 0.2 1 383 125 48 ILE CG2 C 16.4530 0.2 1 384 125 48 ILE CD1 C 10.1100 0.2 1 385 126 49 ARG H H 8.5550 0.01 1 386 126 49 ARG HA H 4.1050 0.01 1 387 126 49 ARG HB2 H 1.9090 0.01 2 388 126 49 ARG HG2 H 1.7110 0.01 2 389 126 49 ARG HD3 H 3.2680 0.01 2 390 126 49 ARG C C 178.9280 0.2 1 391 126 49 ARG CA C 59.9340 0.2 1 392 126 49 ARG CB C 30.4140 0.2 1 393 126 49 ARG CG C 27.9440 0.2 1 394 126 49 ARG CD C 43.4760 0.2 1 395 126 49 ARG N N 118.4030 0.1 1 396 127 50 GLU H H 7.9900 0.01 1 397 127 50 GLU HA H 4.0390 0.01 1 398 127 50 GLU HB2 H 2.2350 0.01 2 399 127 50 GLU HG2 H 2.4190 0.01 2 400 127 50 GLU C C 176.9410 0.2 1 401 127 50 GLU CA C 58.7620 0.2 1 402 127 50 GLU CB C 30.0480 0.2 1 403 127 50 GLU CG C 36.0530 0.2 1 404 127 50 GLU N N 116.3470 0.1 1 405 128 51 ALA H H 7.1260 0.01 1 406 128 51 ALA HA H 4.4560 0.01 1 407 128 51 ALA HB H 1.1740 0.01 1 408 128 51 ALA C C 177.7570 0.2 1 409 128 51 ALA CA C 51.7300 0.2 1 410 128 51 ALA CB C 21.8440 0.2 1 411 128 51 ALA N N 117.2510 0.1 1 412 129 52 ASP H H 7.9620 0.01 1 413 129 52 ASP HA H 4.5020 0.01 1 414 129 52 ASP HB2 H 2.8450 0.01 2 415 129 52 ASP HB3 H 2.5250 0.01 2 416 129 52 ASP C C 175.8540 0.2 1 417 129 52 ASP CA C 54.0740 0.2 1 418 129 52 ASP CB C 40.5960 0.2 1 419 129 52 ASP N N 117.9090 0.1 1 420 130 53 ILE H H 8.2610 0.01 1 421 130 53 ILE HD1 H 0.9200 0.01 1 422 130 53 ILE C C 177.9950 0.2 1 423 130 53 ILE CA C 63.4500 0.2 1 424 130 53 ILE CB C 38.8380 0.2 1 425 130 53 ILE CG1 C 27.8000 0.2 1 426 130 53 ILE CG2 C 17.3560 0.2 1 427 130 53 ILE CD1 C 12.6000 0.2 1 428 130 53 ILE N N 127.9000 0.1 1 429 131 54 ASP H H 8.3720 0.01 1 430 131 54 ASP HA H 4.5410 0.01 1 431 131 54 ASP HB2 H 3.0930 0.01 2 432 131 54 ASP HB3 H 2.6770 0.01 2 433 131 54 ASP C C 178.2830 0.2 1 434 131 54 ASP CA C 54.0740 0.2 1 435 131 54 ASP CB C 40.0100 0.2 1 436 131 54 ASP N N 116.6780 0.1 1 437 132 55 GLY H H 7.6790 0.01 1 438 132 55 GLY HA2 H 4.0000 0.01 2 439 132 55 GLY HA3 H 3.8470 0.01 2 440 132 55 GLY C C 175.3650 0.2 1 441 132 55 GLY CA C 47.6280 0.2 1 442 132 55 GLY N N 108.8660 0.1 1 443 133 56 ASP H H 8.4150 0.01 1 444 133 56 ASP HA H 4.4930 0.01 1 445 133 56 ASP HB2 H 2.9820 0.01 2 446 133 56 ASP HB3 H 2.5330 0.01 2 447 133 56 ASP C C 177.5820 0.2 1 448 133 56 ASP CA C 53.4880 0.2 1 449 133 56 ASP CB C 40.0100 0.2 1 450 133 56 ASP N N 120.9680 0.1 1 451 134 57 GLY H H 10.3000 0.01 1 452 134 57 GLY HA2 H 4.0810 0.01 2 453 134 57 GLY HA3 H 3.4710 0.01 2 454 134 57 GLY C C 172.8470 0.2 1 455 134 57 GLY CA C 45.8700 0.2 1 456 134 57 GLY N N 112.8210 0.1 1 457 135 58 GLN H H 8.0220 0.01 1 458 135 58 GLN HA H 5.0030 0.01 1 459 135 58 GLN HB2 H 2.0260 0.01 2 460 135 58 GLN C C 175.0190 0.2 1 461 135 58 GLN CA C 52.9020 0.2 1 462 135 58 GLN CB C 32.9780 0.2 1 463 135 58 GLN N N 115.3910 0.1 1 464 136 59 VAL H H 9.1760 0.01 1 465 136 59 VAL HA H 5.1340 0.01 1 466 136 59 VAL C C 175.9120 0.2 1 467 136 59 VAL CA C 61.6130 0.2 1 468 136 59 VAL CB C 33.6940 0.2 1 469 136 59 VAL N N 125.5960 0.1 1 470 137 60 ASN H H 9.5760 0.01 1 471 137 60 ASN HA H 5.3710 0.01 1 472 137 60 ASN HB2 H 3.1600 0.01 2 473 137 60 ASN C C 174.8050 0.2 1 474 137 60 ASN CA C 51.1440 0.2 1 475 137 60 ASN CB C 38.2520 0.2 1 476 137 60 ASN N N 129.2290 0.1 1 477 138 61 TYR H H 8.2680 0.01 1 478 138 61 TYR HB2 H 2.3770 0.01 2 479 138 61 TYR HB3 H 2.0890 0.01 2 480 138 61 TYR C C 176.1190 0.2 1 481 138 61 TYR CA C 62.2780 0.2 1 482 138 61 TYR CB C 37.6660 0.2 1 483 138 61 TYR N N 118.5970 0.1 1 484 139 62 GLU H H 8.0870 0.01 1 485 139 62 GLU HA H 4.1230 0.01 1 486 139 62 GLU HB3 H 2.0490 0.01 2 487 139 62 GLU HG2 H 2.3600 0.01 2 488 139 62 GLU C C 179.1890 0.2 1 489 139 62 GLU CA C 59.9340 0.2 1 490 139 62 GLU CB C 28.8760 0.2 1 491 139 62 GLU CG C 36.8720 0.2 1 492 139 62 GLU N N 118.4410 0.1 1 493 140 63 GLU H H 7.7610 0.01 1 494 140 63 GLU HA H 3.9140 0.01 1 495 140 63 GLU HB2 H 2.3780 0.01 2 496 140 63 GLU HG2 H 2.8700 0.01 2 497 140 63 GLU C C 179.3280 0.2 1 498 140 63 GLU CA C 58.7620 0.2 1 499 140 63 GLU CB C 29.4620 0.2 1 500 140 63 GLU CG C 37.2800 0.2 1 501 140 63 GLU N N 120.9920 0.1 1 502 141 64 PHE H H 8.5290 0.01 1 503 141 64 PHE C C 176.8430 0.2 1 504 141 64 PHE CA C 61.6920 0.2 1 505 141 64 PHE CB C 39.9170 0.2 1 506 141 64 PHE N N 123.7980 0.1 1 507 142 65 VAL H H 8.6720 0.01 1 508 142 65 VAL C C 179.4970 0.2 1 509 142 65 VAL CA C 66.9660 0.2 1 510 142 65 VAL CB C 31.2200 0.2 1 511 142 65 VAL N N 119.2180 0.1 1 512 143 66 GLN H H 7.5500 0.01 1 513 143 66 GLN HA H 3.8450 0.01 1 514 143 66 GLN HG2 H 2.3740 0.01 2 515 143 66 GLN C C 177.8810 0.2 1 516 143 66 GLN CA C 58.7620 0.2 1 517 143 66 GLN CB C 27.7040 0.2 1 518 143 66 GLN CG C 33.8930 0.2 1 519 143 66 GLN N N 118.3620 0.1 1 520 144 67 MET H H 7.3000 0.01 1 521 144 67 MET HB2 H 2.0370 0.01 2 522 144 67 MET HG2 H 2.8960 0.01 2 523 144 67 MET C C 177.8030 0.2 1 524 144 67 MET CA C 56.4180 0.2 1 525 144 67 MET CB C 31.8060 0.2 1 526 144 67 MET CG C 30.9780 0.2 1 527 144 67 MET N N 116.7200 0.1 1 528 145 68 MET H H 7.7320 0.01 1 529 145 68 MET HA H 4.1150 0.01 1 530 145 68 MET HB2 H 2.0740 0.01 2 531 145 68 MET C C 177.2030 0.2 1 532 145 68 MET CA C 56.4180 0.2 1 533 145 68 MET CB C 31.8060 0.2 1 534 145 68 MET CG C 32.2730 0.2 1 535 145 68 MET N N 116.1160 0.1 1 536 146 69 THR H H 7.6490 0.01 1 537 146 69 THR HA H 4.2880 0.01 1 538 146 69 THR C C 174.1540 0.2 1 539 146 69 THR CA C 61.6920 0.2 1 540 146 69 THR CB C 69.8960 0.2 1 541 146 69 THR CG2 C 21.3340 0.2 1 542 146 69 THR N N 108.8680 0.1 1 543 147 70 ALA H H 7.5460 0.01 1 544 147 70 ALA HA H 4.2870 0.01 1 545 147 70 ALA HB H 1.4210 0.01 1 546 147 70 ALA C C 176.6860 0.2 1 547 147 70 ALA CA C 52.9020 0.2 1 548 147 70 ALA CB C 18.9140 0.2 1 549 147 70 ALA N N 126.9340 0.1 1 550 148 71 LYS H H 7.9350 0.01 1 551 148 71 LYS CA C 57.5900 0.2 1 552 148 71 LYS CB C 34.1500 0.2 1 553 148 71 LYS N N 126.3110 0.1 1 stop_ save_