data_27095 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain chemical shift assignments of apo calmodulin bound to the NaV1.2 IQ motif peptide ; _BMRB_accession_number 27095 _BMRB_flat_file_name bmr27095.str _Entry_type original _Submission_date 2017-05-04 _Accession_date 2017-05-04 _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 Mahling Ryan . . 2 Kilpatrick Adina M. . 3 Shea Madeline A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 936 "13C chemical shifts" 800 "15N chemical shifts" 187 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-05 update author 'update assignments' 2017-09-29 update author 'update entry citation' 2017-09-11 original author 'original release' stop_ _Original_release_date 2017-05-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignments of complexes of human voltage-dependent sodium channel NaV1.2 IQ motif peptide bound to apo calmodulin and to the C-domain fragment of apo calmodulin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28823028 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mahling Ryan . . 2 Kilpatrick Adina M. . 3 Shea Madeline A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 297 _Page_last 303 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CaM NaV1.2 IQ motif' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Calmodulin, major conformer' $Calmodulin 'Calmodulin, minor conformer' $Calmodulin 'NaV1.2 IQ motif peptide, major conformer' $Voltage-gated_sodium_channel_NaV1-2_IQ_motif_peptide 'NaV1.2 IQ motif peptide, minor conformer' $Voltage-gated_sodium_channel_NaV1-2_IQ_motif_peptide 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_Calmodulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calmodulin _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Calcium sensor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ASP 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 TYR 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASP 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 GLN 144 MET 145 MET 146 THR 147 ALA 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI AAD45181.1 calmodulin . . . . . UNP P0DP23 calmodulin . . . . . stop_ save_ save_Voltage-gated_sodium_channel_NaV1-2_IQ_motif_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Voltage-gated_sodium_channel_NaV1-2_IQ_motif_peptide _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Sodium channel' stop_ _Details . _Residue_count 31 _Mol_residue_sequence ; GPGSKRKQEEVSAIIIQRAY RRYLLKQKVKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 GLY 4 -1 SER 5 1901 LYS 6 1902 ARG 7 1903 LYS 8 1904 GLN 9 1905 GLU 10 1906 GLU 11 1907 VAL 12 1908 SER 13 1909 ALA 14 1910 ILE 15 1911 ILE 16 1912 ILE 17 1913 GLN 18 1914 ARG 19 1915 ALA 20 1916 TYR 21 1917 ARG 22 1918 ARG 23 1919 TYR 24 1920 LEU 25 1921 LEU 26 1922 LYS 27 1923 GLN 28 1924 LYS 29 1925 VAL 30 1926 LYS 31 1927 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI NP_001035232.1 'Voltage-gated sodium channel 1.2' . . . . . UNP Q99250 'Voltage-gated sodium channel 1.2' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Calmodulin Human 9606 Eukaryota Metazoa Homo sapiens $Voltage-gated_sodium_channel_NaV1-2_IQ_motif_peptide 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 $Calmodulin 'recombinant technology' . Escherichia coli 'BL21 DE3' pT7-7 $Voltage-gated_sodium_channel_NaV1-2_IQ_motif_peptide 'recombinant technology' . Escherichia coli 'BL21 DE3' pBG101 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 $Calmodulin 0.95 mM '[U-99% 13C; U-99% 15N]' $Voltage-gated_sodium_channel_NaV1-2_IQ_motif_peptide 0.95 mM '[U-99% 13C; U-99% 15N]' imidazole 10 mM '[U-99% 2H]' 'potassium chloride' 100 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address '(NMRpipe) Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address '(Analysis) CCPN' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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 6.5 . 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 water C 13 protons ppm 4.773 na indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 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_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 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 'Calmodulin, major conformer' _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 1 ALA C C 173.629 0.000 1 2 1 1 ALA CA C 51.688 0.049 1 3 1 1 ALA CB C 19.458 0.082 1 4 1 1 ALA HA H 4.093 0.002 1 5 1 1 ALA HB H 1.515 0.003 1 6 2 2 ASP C C 175.495 0.018 1 7 2 2 ASP CA C 54.728 0.064 1 8 2 2 ASP CB C 41.351 0.041 1 9 2 2 ASP HA H 4.599 0.002 1 10 2 2 ASP HB2 H 2.567 0.003 2 11 2 2 ASP HB3 H 2.674 0.005 2 12 3 3 GLN C C 175.641 0.016 1 13 3 3 GLN CA C 55.334 0.082 1 14 3 3 GLN CB C 30.262 0.092 1 15 3 3 GLN CG C 33.636 0.054 1 16 3 3 GLN H H 8.196 0.002 1 17 3 3 GLN HA H 4.372 0.004 1 18 3 3 GLN HB2 H 1.933 0.003 2 19 3 3 GLN HB3 H 2.080 0.003 2 20 3 3 GLN HE21 H 6.846 0.002 1 21 3 3 GLN HE22 H 7.547 0.002 1 22 3 3 GLN HG2 H 2.314 0.004 1 23 3 3 GLN N N 118.609 0.008 1 24 3 3 GLN NE2 N 112.559 0.060 1 25 4 4 LEU C C 177.537 0.000 1 26 4 4 LEU CA C 54.258 0.056 1 27 4 4 LEU CB C 43.444 0.035 1 28 4 4 LEU CD1 C 23.741 0.015 2 29 4 4 LEU CD2 C 27.146 0.028 2 30 4 4 LEU CG C 27.197 0.030 1 31 4 4 LEU H H 8.289 0.001 1 32 4 4 LEU HA H 4.585 0.003 1 33 4 4 LEU HB2 H 1.364 0.006 2 34 4 4 LEU HB3 H 1.682 0.005 2 35 4 4 LEU HD1 H 0.847 0.003 2 36 4 4 LEU HD2 H 0.887 0.004 2 37 4 4 LEU HG H 1.672 0.002 1 38 4 4 LEU N N 122.031 0.009 1 39 5 5 THR C C 175.336 0.041 1 40 5 5 THR CA C 60.363 0.076 1 41 5 5 THR CB C 71.100 0.084 1 42 5 5 THR CG2 C 21.801 0.038 1 43 5 5 THR H H 8.750 0.002 1 44 5 5 THR HA H 4.423 0.007 1 45 5 5 THR HB H 4.746 0.011 1 46 5 5 THR HG2 H 1.303 0.003 1 47 5 5 THR N N 113.046 0.032 1 48 6 6 GLU C C 179.427 0.021 1 49 6 6 GLU CA C 59.998 0.077 1 50 6 6 GLU CB C 29.180 0.075 1 51 6 6 GLU CG C 36.562 0.054 1 52 6 6 GLU H H 9.019 0.002 1 53 6 6 GLU HA H 3.919 0.004 1 54 6 6 GLU HB2 H 2.024 0.004 1 55 6 6 GLU HG2 H 2.310 0.008 2 56 6 6 GLU HG3 H 2.378 0.008 2 57 6 6 GLU N N 120.378 0.011 1 58 7 7 GLU C C 179.224 0.026 1 59 7 7 GLU CA C 60.135 0.073 1 60 7 7 GLU CB C 28.996 0.068 1 61 7 7 GLU CG C 37.058 0.040 1 62 7 7 GLU H H 8.728 0.002 1 63 7 7 GLU HA H 4.016 0.005 1 64 7 7 GLU HB2 H 1.890 0.002 2 65 7 7 GLU HB3 H 2.023 0.000 2 66 7 7 GLU HG2 H 2.250 0.004 2 67 7 7 GLU HG3 H 2.357 0.007 2 68 7 7 GLU N N 119.459 0.007 1 69 8 8 GLN C C 177.526 0.034 1 70 8 8 GLN CA C 58.611 0.089 1 71 8 8 GLN CB C 29.129 0.067 1 72 8 8 GLN CG C 34.870 0.041 1 73 8 8 GLN H H 7.716 0.002 1 74 8 8 GLN HA H 3.758 0.003 1 75 8 8 GLN HB2 H 1.339 0.005 2 76 8 8 GLN HB3 H 2.220 0.007 2 77 8 8 GLN HE21 H 6.693 0.001 1 78 8 8 GLN HE22 H 7.604 0.002 1 79 8 8 GLN HG2 H 2.186 0.006 2 80 8 8 GLN HG3 H 2.282 0.009 2 81 8 8 GLN N N 120.674 0.020 1 82 8 8 GLN NE2 N 111.225 0.001 1 83 9 9 ILE C C 177.635 0.022 1 84 9 9 ILE CA C 66.709 0.072 1 85 9 9 ILE CB C 38.160 0.064 1 86 9 9 ILE CD1 C 13.301 0.070 1 87 9 9 ILE CG1 C 30.462 0.085 1 88 9 9 ILE CG2 C 17.281 0.040 1 89 9 9 ILE H H 8.222 0.003 1 90 9 9 ILE HA H 3.412 0.005 1 91 9 9 ILE HB H 1.808 0.003 1 92 9 9 ILE HD1 H 0.780 0.003 1 93 9 9 ILE HG12 H 0.927 0.012 2 94 9 9 ILE HG13 H 1.750 0.001 2 95 9 9 ILE HG2 H 1.099 0.003 1 96 9 9 ILE N N 118.607 0.029 1 97 10 10 ALA C C 180.708 0.014 1 98 10 10 ALA CA C 55.322 0.068 1 99 10 10 ALA CB C 17.936 0.066 1 100 10 10 ALA H H 7.908 0.003 1 101 10 10 ALA HA H 4.134 0.005 1 102 10 10 ALA HB H 1.481 0.004 1 103 10 10 ALA N N 120.522 0.036 1 104 11 11 GLU C C 180.212 0.016 1 105 11 11 GLU CA C 59.464 0.063 1 106 11 11 GLU CB C 29.360 0.082 1 107 11 11 GLU CG C 36.139 0.016 1 108 11 11 GLU H H 7.778 0.002 1 109 11 11 GLU HA H 4.114 0.006 1 110 11 11 GLU HB2 H 2.074 0.013 1 111 11 11 GLU HG2 H 2.191 0.003 2 112 11 11 GLU HG3 H 2.433 0.001 2 113 11 11 GLU N N 120.344 0.011 1 114 12 12 PHE C C 177.996 0.020 1 115 12 12 PHE CA C 58.319 0.065 1 116 12 12 PHE CB C 36.942 0.059 1 117 12 12 PHE CD1 C 130.316 0.064 1 118 12 12 PHE CD2 C 130.316 0.064 1 119 12 12 PHE CE1 C 131.198 0.007 1 120 12 12 PHE CE2 C 131.198 0.007 1 121 12 12 PHE CZ C 129.422 0.150 1 122 12 12 PHE H H 8.783 0.003 1 123 12 12 PHE HA H 4.890 0.003 1 124 12 12 PHE HB2 H 3.474 0.007 2 125 12 12 PHE HB3 H 3.693 0.010 2 126 12 12 PHE HD1 H 7.099 0.004 1 127 12 12 PHE HD2 H 7.099 0.004 1 128 12 12 PHE HE1 H 7.262 0.002 1 129 12 12 PHE HE2 H 7.262 0.002 1 130 12 12 PHE HZ H 7.197 0.003 1 131 12 12 PHE N N 120.437 0.038 1 132 13 13 LYS C C 179.099 0.018 1 133 13 13 LYS CA C 59.706 0.059 1 134 13 13 LYS CB C 32.026 0.070 1 135 13 13 LYS CD C 28.504 0.051 1 136 13 13 LYS CE C 41.734 0.044 1 137 13 13 LYS CG C 24.762 0.052 1 138 13 13 LYS H H 9.228 0.002 1 139 13 13 LYS HA H 3.727 0.006 1 140 13 13 LYS HB2 H 1.782 0.004 2 141 13 13 LYS HB3 H 1.922 0.006 2 142 13 13 LYS HD2 H 1.161 0.006 2 143 13 13 LYS HD3 H 1.259 0.006 2 144 13 13 LYS HE2 H 2.615 0.004 1 145 13 13 LYS HG2 H 0.730 0.003 2 146 13 13 LYS HG3 H 1.110 0.007 2 147 13 13 LYS N N 121.646 0.021 1 148 14 14 GLU C C 178.778 0.000 1 149 14 14 GLU CA C 59.494 0.086 1 150 14 14 GLU CB C 29.273 0.121 1 151 14 14 GLU CG C 35.980 0.000 1 152 14 14 GLU H H 8.062 0.003 1 153 14 14 GLU HA H 4.018 0.007 1 154 14 14 GLU HB2 H 2.164 0.006 1 155 14 14 GLU HG2 H 2.349 0.000 1 156 14 14 GLU N N 120.618 0.043 1 157 15 15 ALA C C 178.939 0.001 1 158 15 15 ALA CA C 55.051 0.084 1 159 15 15 ALA CB C 19.282 0.058 1 160 15 15 ALA H H 7.645 0.003 1 161 15 15 ALA HA H 4.297 0.007 1 162 15 15 ALA HB H 1.678 0.005 1 163 15 15 ALA N N 120.957 0.013 1 164 16 16 PHE C C 177.402 0.013 1 165 16 16 PHE CA C 61.850 0.049 1 166 16 16 PHE CB C 40.814 0.081 1 167 16 16 PHE CD1 C 132.259 0.032 1 168 16 16 PHE CD2 C 132.259 0.032 1 169 16 16 PHE CE1 C 131.392 0.012 1 170 16 16 PHE CE2 C 131.392 0.012 1 171 16 16 PHE CZ C 130.555 0.026 1 172 16 16 PHE H H 8.520 0.002 1 173 16 16 PHE HA H 3.734 0.003 1 174 16 16 PHE HB2 H 2.886 0.004 2 175 16 16 PHE HB3 H 3.176 0.004 2 176 16 16 PHE HD1 H 6.472 0.001 1 177 16 16 PHE HD2 H 6.472 0.001 1 178 16 16 PHE HE1 H 6.861 0.002 1 179 16 16 PHE HE2 H 6.861 0.002 1 180 16 16 PHE HZ H 7.387 0.004 1 181 16 16 PHE N N 117.945 0.023 1 182 17 17 SER C C 175.802 0.030 1 183 17 17 SER CA C 61.685 0.060 1 184 17 17 SER CB C 63.169 0.047 1 185 17 17 SER H H 8.417 0.003 1 186 17 17 SER HA H 4.240 0.006 1 187 17 17 SER HB2 H 4.029 0.004 1 188 17 17 SER N N 111.178 0.019 1 189 18 18 LEU C C 177.836 0.002 1 190 18 18 LEU CA C 56.980 0.077 1 191 18 18 LEU CB C 41.690 0.037 1 192 18 18 LEU CD1 C 23.090 0.060 2 193 18 18 LEU CD2 C 24.763 0.034 2 194 18 18 LEU CG C 26.490 0.062 1 195 18 18 LEU H H 7.345 0.006 1 196 18 18 LEU HA H 3.913 0.006 1 197 18 18 LEU HB2 H 1.093 0.004 2 198 18 18 LEU HB3 H 1.702 0.005 2 199 18 18 LEU HD1 H 0.739 0.005 2 200 18 18 LEU HD2 H 0.874 0.006 2 201 18 18 LEU HG H 1.632 0.005 1 202 18 18 LEU N N 121.275 0.024 1 203 19 19 PHE C C 174.453 0.018 1 204 19 19 PHE CA C 58.301 0.059 1 205 19 19 PHE CB C 39.765 0.057 1 206 19 19 PHE CD1 C 132.482 0.036 1 207 19 19 PHE CD2 C 132.482 0.036 1 208 19 19 PHE CE1 C 131.239 0.015 1 209 19 19 PHE CE2 C 131.239 0.015 1 210 19 19 PHE CZ C 129.704 0.037 1 211 19 19 PHE H H 7.369 0.003 1 212 19 19 PHE HA H 4.304 0.004 1 213 19 19 PHE HB2 H 2.389 0.003 2 214 19 19 PHE HB3 H 3.171 0.006 2 215 19 19 PHE HD1 H 7.280 0.005 1 216 19 19 PHE HD2 H 7.280 0.005 1 217 19 19 PHE HE1 H 7.283 0.004 1 218 19 19 PHE HE2 H 7.283 0.004 1 219 19 19 PHE HZ H 7.171 0.004 1 220 19 19 PHE N N 114.829 0.056 1 221 20 20 ASP C C 176.958 0.040 1 222 20 20 ASP CA C 52.588 0.072 1 223 20 20 ASP CB C 39.962 0.079 1 224 20 20 ASP H H 7.300 0.004 1 225 20 20 ASP HA H 4.959 0.004 1 226 20 20 ASP HB2 H 2.330 0.005 2 227 20 20 ASP HB3 H 2.823 0.006 2 228 20 20 ASP N N 122.617 0.071 1 229 21 21 LYS C C 177.867 0.000 1 230 21 21 LYS CA C 58.376 0.081 1 231 21 21 LYS CB C 32.507 0.091 1 232 21 21 LYS CD C 28.803 0.000 1 233 21 21 LYS CE C 42.001 0.000 1 234 21 21 LYS CG C 24.670 0.055 1 235 21 21 LYS H H 8.060 0.003 1 236 21 21 LYS HA H 4.048 0.003 1 237 21 21 LYS HB2 H 1.813 0.002 1 238 21 21 LYS HD2 H 1.668 0.000 1 239 21 21 LYS HE2 H 2.984 0.000 1 240 21 21 LYS HG2 H 1.439 0.003 1 241 21 21 LYS N N 123.809 0.047 1 242 22 22 ASP C C 176.808 0.012 1 243 22 22 ASP CA C 54.465 0.034 1 244 22 22 ASP CB C 41.194 0.083 1 245 22 22 ASP H H 8.720 0.004 1 246 22 22 ASP HA H 4.750 0.004 1 247 22 22 ASP HB2 H 2.604 0.004 2 248 22 22 ASP HB3 H 2.751 0.001 2 249 22 22 ASP N N 117.261 0.065 1 250 23 23 GLY CA C 46.809 0.057 1 251 23 23 GLY H H 7.998 0.005 1 252 23 23 GLY N N 110.414 0.014 1 253 24 24 ASP C C 177.304 0.019 1 254 24 24 ASP CA C 53.796 0.066 1 255 24 24 ASP CB C 41.393 0.026 1 256 24 24 ASP H H 8.753 0.006 1 257 24 24 ASP HA H 4.687 0.002 1 258 24 24 ASP HB2 H 2.571 0.001 2 259 24 24 ASP HB3 H 2.893 0.008 2 260 24 24 ASP N N 120.847 0.041 1 261 25 25 GLY CA C 45.860 0.058 1 262 25 25 GLY H H 10.172 0.002 1 263 25 25 GLY HA2 H 3.865 0.007 2 264 25 25 GLY HA3 H 4.240 0.003 2 265 25 25 GLY N N 112.170 0.013 1 266 26 26 THR C C 172.836 0.000 1 267 26 26 THR CA C 59.801 0.043 1 268 26 26 THR CB C 73.119 0.020 1 269 26 26 THR CG2 C 21.692 0.053 1 270 26 26 THR H H 7.590 0.004 1 271 26 26 THR HA H 5.520 0.005 1 272 26 26 THR HB H 4.036 0.009 1 273 26 26 THR HG2 H 1.057 0.003 1 274 26 26 THR N N 110.078 0.010 1 275 27 27 ILE C C 175.910 0.020 1 276 27 27 ILE CA C 59.251 0.045 1 277 27 27 ILE CB C 41.543 0.041 1 278 27 27 ILE CD1 C 13.831 0.028 1 279 27 27 ILE CG1 C 24.870 0.034 1 280 27 27 ILE CG2 C 16.331 0.031 1 281 27 27 ILE HA H 4.762 0.005 1 282 27 27 ILE HB H 1.677 0.003 1 283 27 27 ILE HD1 H 0.295 0.003 1 284 27 27 ILE HG12 H 0.750 0.003 2 285 27 27 ILE HG13 H 1.045 0.003 2 286 27 27 ILE HG2 H -0.142 0.003 1 287 28 28 THR C C 176.806 0.055 1 288 28 28 THR CA C 60.517 0.098 1 289 28 28 THR CB C 70.622 0.061 1 290 28 28 THR CG2 C 22.083 0.045 1 291 28 28 THR H H 8.323 0.002 1 292 28 28 THR HA H 5.049 0.003 1 293 28 28 THR HB H 4.618 0.005 1 294 28 28 THR HG2 H 1.303 0.004 1 295 28 28 THR N N 110.892 0.030 1 296 29 29 THR C C 177.054 0.028 1 297 29 29 THR CA C 65.141 0.056 1 298 29 29 THR CB C 67.479 0.058 1 299 29 29 THR CG2 C 23.495 0.027 1 300 29 29 THR H H 8.294 0.003 1 301 29 29 THR HA H 3.728 0.002 1 302 29 29 THR HB H 4.215 0.004 1 303 29 29 THR HG2 H 1.141 0.004 1 304 29 29 THR N N 112.718 0.016 1 305 30 30 LYS C C 177.963 0.029 1 306 30 30 LYS CA C 58.324 0.082 1 307 30 30 LYS CB C 32.273 0.043 1 308 30 30 LYS CD C 28.922 0.062 1 309 30 30 LYS CE C 42.204 0.000 1 310 30 30 LYS CG C 24.958 0.070 1 311 30 30 LYS H H 7.637 0.003 1 312 30 30 LYS HA H 4.137 0.005 1 313 30 30 LYS HB2 H 1.828 0.005 1 314 30 30 LYS HD2 H 1.693 0.007 1 315 30 30 LYS HE2 H 2.998 0.006 1 316 30 30 LYS HG2 H 1.483 0.004 1 317 30 30 LYS N N 119.103 0.059 1 318 31 31 GLU C C 176.226 0.024 1 319 31 31 GLU CA C 56.045 0.100 1 320 31 31 GLU CB C 29.738 0.042 1 321 31 31 GLU CG C 36.634 0.038 1 322 31 31 GLU H H 7.506 0.003 1 323 31 31 GLU HA H 4.383 0.003 1 324 31 31 GLU HB2 H 1.784 0.000 2 325 31 31 GLU HB3 H 1.874 0.000 2 326 31 31 GLU HG2 H 2.135 0.003 1 327 31 31 GLU N N 117.729 0.026 1 328 32 32 LEU C C 178.116 0.020 1 329 32 32 LEU CA C 58.617 0.053 1 330 32 32 LEU CB C 41.824 0.049 1 331 32 32 LEU CD1 C 26.305 0.037 2 332 32 32 LEU CD2 C 23.464 0.028 2 333 32 32 LEU CG C 27.185 0.056 1 334 32 32 LEU H H 7.363 0.003 1 335 32 32 LEU HA H 3.763 0.004 1 336 32 32 LEU HB2 H 1.383 0.008 2 337 32 32 LEU HB3 H 1.882 0.007 2 338 32 32 LEU HD1 H 0.907 0.004 2 339 32 32 LEU HD2 H 1.040 0.005 2 340 32 32 LEU HG H 1.513 0.005 1 341 32 32 LEU N N 121.082 0.028 1 342 33 33 GLY C C 174.950 0.000 1 343 33 33 GLY CA C 48.094 0.064 1 344 33 33 GLY H H 8.794 0.004 1 345 33 33 GLY HA2 H 3.470 0.007 2 346 33 33 GLY HA3 H 3.817 0.005 2 347 33 33 GLY N N 105.652 0.022 1 348 34 34 THR C C 177.242 0.013 1 349 34 34 THR CA C 66.057 0.055 1 350 34 34 THR CB C 68.194 0.092 1 351 34 34 THR CG2 C 23.363 0.022 1 352 34 34 THR H H 7.501 0.001 1 353 34 34 THR HA H 3.765 0.003 1 354 34 34 THR HB H 3.976 0.005 1 355 34 34 THR HG2 H 1.196 0.006 1 356 34 34 THR N N 118.509 0.017 1 357 35 35 VAL C C 179.224 0.014 1 358 35 35 VAL CA C 66.421 0.043 1 359 35 35 VAL CB C 31.356 0.054 1 360 35 35 VAL CG1 C 22.691 0.029 2 361 35 35 VAL CG2 C 22.161 0.033 2 362 35 35 VAL H H 7.956 0.003 1 363 35 35 VAL HA H 3.337 0.003 1 364 35 35 VAL HB H 1.873 0.006 1 365 35 35 VAL HG1 H 0.508 0.004 2 366 35 35 VAL HG2 H 0.692 0.003 2 367 35 35 VAL N N 122.970 0.039 1 368 36 36 MET C C 179.020 0.017 1 369 36 36 MET CA C 60.187 0.054 1 370 36 36 MET CB C 31.746 0.060 1 371 36 36 MET CE C 17.297 0.028 1 372 36 36 MET CG C 33.327 0.055 1 373 36 36 MET H H 8.448 0.003 1 374 36 36 MET HA H 3.985 0.005 1 375 36 36 MET HB2 H 1.881 0.001 2 376 36 36 MET HB3 H 2.078 0.002 2 377 36 36 MET HE H 1.834 0.001 1 378 36 36 MET HG2 H 2.499 0.004 2 379 36 36 MET HG3 H 2.748 0.007 2 380 36 36 MET N N 118.660 0.014 1 381 37 37 ARG C C 181.281 0.021 1 382 37 37 ARG CA C 59.227 0.062 1 383 37 37 ARG CB C 30.137 0.075 1 384 37 37 ARG CD C 43.474 0.056 1 385 37 37 ARG CG C 29.269 0.031 1 386 37 37 ARG H H 8.502 0.003 1 387 37 37 ARG HA H 4.682 0.004 1 388 37 37 ARG HB2 H 1.884 0.005 1 389 37 37 ARG HD2 H 3.075 0.005 2 390 37 37 ARG HD3 H 3.264 0.004 2 391 37 37 ARG HG2 H 1.846 0.006 1 392 37 37 ARG N N 119.701 0.032 1 393 38 38 SER C C 174.978 0.000 1 394 38 38 SER CA C 61.661 0.083 1 395 38 38 SER CB C 62.691 0.082 1 396 38 38 SER H H 8.108 0.003 1 397 38 38 SER HA H 4.424 0.004 1 398 38 38 SER HB2 H 4.136 0.005 2 399 38 38 SER HB3 H 4.217 0.007 2 400 38 38 SER N N 119.219 0.026 1 401 39 39 LEU C C 177.230 0.000 1 402 39 39 LEU CA C 54.417 0.068 1 403 39 39 LEU CB C 42.863 0.053 1 404 39 39 LEU CD1 C 26.548 0.021 2 405 39 39 LEU CD2 C 23.319 0.041 2 406 39 39 LEU CG C 26.557 0.015 1 407 39 39 LEU H H 7.332 0.003 1 408 39 39 LEU HA H 4.592 0.004 1 409 39 39 LEU HB2 H 1.885 0.008 1 410 39 39 LEU HD1 H 0.997 0.003 2 411 39 39 LEU HD2 H 1.132 0.006 2 412 39 39 LEU HG H 1.841 0.005 1 413 39 39 LEU N N 121.244 0.016 1 414 40 40 GLY C C 174.319 0.000 1 415 40 40 GLY CA C 45.740 0.039 1 416 40 40 GLY H H 7.926 0.003 1 417 40 40 GLY HA2 H 3.813 0.003 2 418 40 40 GLY HA3 H 4.243 0.002 2 419 40 40 GLY N N 107.391 0.031 1 420 41 41 GLN C C 174.011 0.012 1 421 41 41 GLN CA C 54.010 0.076 1 422 41 41 GLN CB C 30.018 0.097 1 423 41 41 GLN CG C 33.168 0.042 1 424 41 41 GLN H H 7.766 0.003 1 425 41 41 GLN HA H 4.418 0.004 1 426 41 41 GLN HB2 H 1.559 0.005 1 427 41 41 GLN HE21 H 6.668 0.005 1 428 41 41 GLN HE22 H 7.506 0.002 1 429 41 41 GLN HG2 H 2.065 0.005 2 430 41 41 GLN HG3 H 2.186 0.003 2 431 41 41 GLN N N 117.942 0.009 1 432 41 41 GLN NE2 N 111.487 0.002 1 433 42 42 ASN C C 172.135 0.000 1 434 42 42 ASN CA C 51.037 0.052 1 435 42 42 ASN CB C 39.261 0.038 1 436 42 42 ASN H H 8.658 0.003 1 437 42 42 ASN HA H 5.161 0.003 1 438 42 42 ASN HB2 H 2.497 0.002 2 439 42 42 ASN HB3 H 2.744 0.003 2 440 42 42 ASN HD21 H 6.732 0.002 1 441 42 42 ASN HD22 H 7.526 0.001 1 442 42 42 ASN N N 116.767 0.019 1 443 42 42 ASN ND2 N 112.340 0.003 1 444 43 43 PRO C C 177.570 0.006 1 445 43 43 PRO CA C 62.348 0.031 1 446 43 43 PRO CB C 31.855 0.030 1 447 43 43 PRO CD C 50.033 0.061 1 448 43 43 PRO CG C 27.356 0.016 1 449 43 43 PRO HA H 4.717 0.003 1 450 43 43 PRO HB2 H 1.953 0.004 2 451 43 43 PRO HB3 H 2.062 0.005 2 452 43 43 PRO HD2 H 3.277 0.005 2 453 43 43 PRO HD3 H 3.660 0.007 2 454 43 43 PRO HG2 H 1.951 0.003 1 455 44 44 THR C C 175.038 0.009 1 456 44 44 THR CA C 60.645 0.065 1 457 44 44 THR CB C 70.933 0.056 1 458 44 44 THR CG2 C 21.917 0.025 1 459 44 44 THR H H 8.751 0.003 1 460 44 44 THR HA H 4.401 0.003 1 461 44 44 THR HB H 4.709 0.003 1 462 44 44 THR HG2 H 1.349 0.004 1 463 44 44 THR N N 113.333 0.026 1 464 45 45 GLU C C 179.142 0.002 1 465 45 45 GLU CA C 60.004 0.038 1 466 45 45 GLU CB C 29.039 0.088 1 467 45 45 GLU CG C 36.416 0.000 1 468 45 45 GLU H H 8.854 0.003 1 469 45 45 GLU HA H 3.991 0.009 1 470 45 45 GLU HB2 H 2.026 0.002 1 471 45 45 GLU HG2 H 2.338 0.002 1 472 45 45 GLU N N 120.685 0.014 1 473 46 46 ALA C C 180.111 0.020 1 474 46 46 ALA CA C 54.976 0.052 1 475 46 46 ALA CB C 18.275 0.032 1 476 46 46 ALA H H 8.321 0.002 1 477 46 46 ALA HA H 4.081 0.002 1 478 46 46 ALA HB H 1.375 0.004 1 479 46 46 ALA N N 121.164 0.027 1 480 47 47 GLU C C 179.869 0.017 1 481 47 47 GLU CA C 58.900 0.066 1 482 47 47 GLU CB C 30.047 0.094 1 483 47 47 GLU CG C 37.079 0.000 1 484 47 47 GLU H H 7.728 0.003 1 485 47 47 GLU HA H 4.003 0.001 1 486 47 47 GLU HB2 H 1.866 0.004 2 487 47 47 GLU HB3 H 2.260 0.002 2 488 47 47 GLU HG2 H 2.259 0.000 2 489 47 47 GLU HG3 H 2.344 0.000 2 490 47 47 GLU N N 119.089 0.006 1 491 48 48 LEU C C 178.314 0.041 1 492 48 48 LEU CA C 57.930 0.113 1 493 48 48 LEU CB C 41.857 0.064 1 494 48 48 LEU CD1 C 24.235 0.029 2 495 48 48 LEU CD2 C 25.131 0.048 2 496 48 48 LEU CG C 27.315 0.040 1 497 48 48 LEU H H 8.337 0.002 1 498 48 48 LEU HA H 4.037 0.003 1 499 48 48 LEU HB2 H 1.544 0.006 2 500 48 48 LEU HB3 H 1.773 0.004 2 501 48 48 LEU HD1 H 0.811 0.004 2 502 48 48 LEU HD2 H 0.812 0.002 2 503 48 48 LEU HG H 1.612 0.004 1 504 48 48 LEU N N 120.319 0.027 1 505 49 49 GLN C C 178.189 0.029 1 506 49 49 GLN CA C 58.591 0.084 1 507 49 49 GLN CB C 28.088 0.085 1 508 49 49 GLN CG C 33.877 0.029 1 509 49 49 GLN H H 8.063 0.003 1 510 49 49 GLN HA H 3.873 0.005 1 511 49 49 GLN HB2 H 2.131 0.005 1 512 49 49 GLN HG2 H 2.409 0.004 1 513 49 49 GLN N N 117.750 0.008 1 514 50 50 ASP C C 178.942 0.015 1 515 50 50 ASP CA C 57.420 0.059 1 516 50 50 ASP CB C 40.443 0.053 1 517 50 50 ASP H H 7.831 0.002 1 518 50 50 ASP HA H 4.416 0.006 1 519 50 50 ASP HB2 H 2.660 0.004 2 520 50 50 ASP HB3 H 2.773 0.002 2 521 50 50 ASP N N 119.087 0.011 1 522 51 51 MET C C 178.471 0.000 1 523 51 51 MET CA C 59.785 0.038 1 524 51 51 MET CB C 34.145 0.034 1 525 51 51 MET CE C 17.373 0.027 1 526 51 51 MET CG C 32.912 0.030 1 527 51 51 MET H H 7.942 0.004 1 528 51 51 MET HA H 4.024 0.003 1 529 51 51 MET HB2 H 2.050 0.004 2 530 51 51 MET HB3 H 2.291 0.005 2 531 51 51 MET HE H 1.959 0.001 1 532 51 51 MET HG2 H 2.552 0.008 2 533 51 51 MET HG3 H 2.809 0.004 2 534 51 51 MET N N 119.270 0.016 1 535 52 52 ILE C C 177.512 0.002 1 536 52 52 ILE CA C 65.357 0.053 1 537 52 52 ILE CB C 38.140 0.024 1 538 52 52 ILE CD1 C 13.722 0.075 1 539 52 52 ILE CG1 C 30.526 0.046 1 540 52 52 ILE CG2 C 17.619 0.043 1 541 52 52 ILE H H 8.323 0.004 1 542 52 52 ILE HA H 3.477 0.005 1 543 52 52 ILE HB H 1.840 0.004 1 544 52 52 ILE HD1 H 0.797 0.004 1 545 52 52 ILE HG12 H 0.798 0.000 2 546 52 52 ILE HG13 H 1.756 0.005 2 547 52 52 ILE HG2 H 0.898 0.003 1 548 52 52 ILE N N 119.260 0.023 1 549 53 53 ASN C C 176.791 0.003 1 550 53 53 ASN CA C 55.277 0.057 1 551 53 53 ASN CB C 38.157 0.067 1 552 53 53 ASN H H 8.255 0.002 1 553 53 53 ASN HA H 4.386 0.004 1 554 53 53 ASN HB2 H 2.813 0.005 2 555 53 53 ASN HB3 H 2.928 0.005 2 556 53 53 ASN HD21 H 6.908 0.002 1 557 53 53 ASN HD22 H 7.777 0.001 1 558 53 53 ASN N N 117.551 0.029 1 559 53 53 ASN ND2 N 111.939 0.001 1 560 54 54 GLU C C 177.788 0.000 1 561 54 54 GLU CA C 58.336 0.088 1 562 54 54 GLU CB C 30.190 0.100 1 563 54 54 GLU CG C 36.175 0.042 1 564 54 54 GLU H H 7.576 0.002 1 565 54 54 GLU HA H 4.130 0.007 1 566 54 54 GLU HB2 H 2.128 0.003 1 567 54 54 GLU HG2 H 2.177 0.005 2 568 54 54 GLU HG3 H 2.366 0.005 2 569 54 54 GLU N N 117.536 0.010 1 570 55 55 VAL C C 175.691 0.008 1 571 55 55 VAL CA C 62.240 0.085 1 572 55 55 VAL CB C 32.848 0.065 1 573 55 55 VAL CG1 C 21.772 0.029 2 574 55 55 VAL CG2 C 20.557 0.045 2 575 55 55 VAL H H 7.632 0.002 1 576 55 55 VAL HA H 4.336 0.005 1 577 55 55 VAL HB H 2.256 0.005 1 578 55 55 VAL HG1 H 0.958 0.005 2 579 55 55 VAL HG2 H 0.978 0.004 2 580 55 55 VAL N N 113.232 0.011 1 581 56 56 ASP C C 176.886 0.035 1 582 56 56 ASP CA C 53.493 0.045 1 583 56 56 ASP CB C 40.738 0.026 1 584 56 56 ASP H H 8.454 0.002 1 585 56 56 ASP HA H 4.980 0.008 1 586 56 56 ASP HB2 H 2.402 0.002 2 587 56 56 ASP HB3 H 2.810 0.005 2 588 56 56 ASP N N 122.155 0.052 1 589 57 57 ALA C C 178.960 0.031 1 590 57 57 ALA CA C 54.639 0.086 1 591 57 57 ALA CB C 18.965 0.059 1 592 57 57 ALA H H 8.150 0.002 1 593 57 57 ALA HA H 4.154 0.004 1 594 57 57 ALA HB H 1.419 0.003 1 595 57 57 ALA N N 125.145 0.013 1 596 58 58 ASP C C 177.011 0.009 1 597 58 58 ASP CA C 54.462 0.066 1 598 58 58 ASP CB C 41.128 0.038 1 599 58 58 ASP H H 8.433 0.003 1 600 58 58 ASP HA H 4.642 0.003 1 601 58 58 ASP HB2 H 2.749 0.004 2 602 58 58 ASP HB3 H 2.649 0.002 2 603 58 58 ASP N N 115.031 0.025 1 604 59 59 GLY C C 175.459 0.000 1 605 59 59 GLY CA C 46.803 0.018 1 606 59 59 GLY H H 7.907 0.003 1 607 59 59 GLY HA2 H 3.845 0.001 2 608 59 59 GLY HA3 H 3.913 0.005 2 609 59 59 GLY N N 109.177 0.011 1 610 60 60 ASN C C 176.981 0.041 1 611 60 60 ASN CA C 54.184 0.071 1 612 60 60 ASN CB C 39.283 0.057 1 613 60 60 ASN H H 9.254 0.002 1 614 60 60 ASN HA H 4.705 0.005 1 615 60 60 ASN HB2 H 2.875 0.004 1 616 60 60 ASN HD21 H 7.059 0.002 1 617 60 60 ASN HD22 H 7.776 0.002 1 618 60 60 ASN N N 119.953 0.014 1 619 60 60 ASN ND2 N 114.510 0.000 1 620 61 61 GLY C C 174.614 0.000 1 621 61 61 GLY CA C 45.848 0.088 1 622 61 61 GLY H H 9.978 0.002 1 623 61 61 GLY HA2 H 3.898 0.006 2 624 61 61 GLY HA3 H 4.135 0.005 2 625 61 61 GLY N N 110.393 0.016 1 626 62 62 THR C C 172.812 0.010 1 627 62 62 THR CA C 59.649 0.065 1 628 62 62 THR CB C 72.637 0.101 1 629 62 62 THR CG2 C 21.773 0.028 1 630 62 62 THR H H 7.559 0.002 1 631 62 62 THR HA H 5.187 0.005 1 632 62 62 THR HB H 4.082 0.008 1 633 62 62 THR HG2 H 1.058 0.004 1 634 62 62 THR N N 110.958 0.019 1 635 63 63 ILE C C 174.399 0.007 1 636 63 63 ILE CA C 59.873 0.091 1 637 63 63 ILE CB C 41.771 0.089 1 638 63 63 ILE CD1 C 15.575 0.069 1 639 63 63 ILE CG1 C 27.249 0.049 1 640 63 63 ILE CG2 C 17.774 0.048 1 641 63 63 ILE H H 8.905 0.004 1 642 63 63 ILE HA H 4.601 0.005 1 643 63 63 ILE HB H 1.776 0.003 1 644 63 63 ILE HD1 H 0.857 0.003 1 645 63 63 ILE HG12 H 1.062 0.008 2 646 63 63 ILE HG13 H 1.528 0.004 2 647 63 63 ILE HG2 H 1.076 0.004 1 648 63 63 ILE N N 119.045 0.034 1 649 64 64 ASP C C 176.192 0.045 1 650 64 64 ASP CA C 51.949 0.052 1 651 64 64 ASP CB C 42.191 0.052 1 652 64 64 ASP H H 8.551 0.005 1 653 64 64 ASP HA H 5.562 0.004 1 654 64 64 ASP HB2 H 2.744 0.008 2 655 64 64 ASP HB3 H 3.171 0.008 2 656 64 64 ASP N N 124.712 0.061 1 657 65 65 PHE C C 173.710 0.000 1 658 65 65 PHE CA C 62.874 0.057 1 659 65 65 PHE CB C 36.490 0.041 1 660 65 65 PHE CD1 C 131.960 0.001 1 661 65 65 PHE CD2 C 131.960 0.001 1 662 65 65 PHE CE1 C 130.673 0.025 1 663 65 65 PHE CE2 C 130.673 0.025 1 664 65 65 PHE CZ C 129.563 0.024 1 665 65 65 PHE H H 8.644 0.003 1 666 65 65 PHE HA H 3.802 0.004 1 667 65 65 PHE HB2 H 2.411 0.004 2 668 65 65 PHE HB3 H 2.936 0.006 2 669 65 65 PHE HD1 H 6.438 0.002 1 670 65 65 PHE HD2 H 6.438 0.002 1 671 65 65 PHE HE1 H 7.118 0.003 1 672 65 65 PHE HE2 H 7.118 0.003 1 673 65 65 PHE HZ H 7.379 0.003 1 674 65 65 PHE N N 118.917 0.027 1 675 66 66 PRO C C 179.885 0.005 1 676 66 66 PRO CA C 66.599 0.084 1 677 66 66 PRO CB C 30.653 0.030 1 678 66 66 PRO CD C 49.499 0.024 1 679 66 66 PRO CG C 28.527 0.080 1 680 66 66 PRO HA H 3.870 0.007 1 681 66 66 PRO HB2 H 1.897 0.006 2 682 66 66 PRO HB3 H 2.229 0.014 2 683 66 66 PRO HD2 H 3.827 0.005 1 684 66 66 PRO HG2 H 1.897 0.005 2 685 66 66 PRO HG3 H 2.191 0.015 2 686 67 67 GLU C C 179.070 0.035 1 687 67 67 GLU CA C 59.192 0.082 1 688 67 67 GLU CB C 29.482 0.057 1 689 67 67 GLU CG C 36.192 0.065 1 690 67 67 GLU H H 8.066 0.003 1 691 67 67 GLU HA H 4.032 0.003 1 692 67 67 GLU HB2 H 1.954 0.004 2 693 67 67 GLU HB3 H 2.492 0.004 2 694 67 67 GLU HG2 H 2.405 0.008 2 695 67 67 GLU HG3 H 2.624 0.006 2 696 67 67 GLU N N 117.877 0.078 1 697 68 68 PHE C C 176.770 0.024 1 698 68 68 PHE CA C 61.412 0.074 1 699 68 68 PHE CB C 39.500 0.031 1 700 68 68 PHE CD1 C 131.555 0.012 1 701 68 68 PHE CD2 C 131.555 0.012 1 702 68 68 PHE CE1 C 129.194 0.000 1 703 68 68 PHE CE2 C 129.194 0.000 1 704 68 68 PHE H H 8.460 0.004 1 705 68 68 PHE HA H 4.066 0.006 1 706 68 68 PHE HB2 H 3.089 0.005 2 707 68 68 PHE HB3 H 3.202 0.011 2 708 68 68 PHE HD1 H 6.913 0.005 1 709 68 68 PHE HD2 H 6.913 0.005 1 710 68 68 PHE HE1 H 7.067 0.004 1 711 68 68 PHE HE2 H 7.067 0.004 1 712 68 68 PHE HZ H 6.958 0.003 1 713 68 68 PHE N N 122.640 0.016 1 714 69 69 LEU C C 179.317 0.004 1 715 69 69 LEU CA C 57.761 0.088 1 716 69 69 LEU CB C 41.076 0.055 1 717 69 69 LEU CD1 C 25.646 0.031 2 718 69 69 LEU CD2 C 24.132 0.045 2 719 69 69 LEU CG C 25.650 0.041 1 720 69 69 LEU H H 8.458 0.004 1 721 69 69 LEU HA H 3.328 0.004 1 722 69 69 LEU HB2 H 1.182 0.005 2 723 69 69 LEU HB3 H 1.437 0.005 2 724 69 69 LEU HD1 H 0.670 0.005 2 725 69 69 LEU HD2 H 0.719 0.003 2 726 69 69 LEU HG H 0.930 0.004 1 727 69 69 LEU N N 118.851 0.016 1 728 70 70 THR C C 176.584 0.019 1 729 70 70 THR CA C 66.482 0.060 1 730 70 70 THR CB C 68.414 0.067 1 731 70 70 THR CG2 C 21.871 0.038 1 732 70 70 THR H H 7.729 0.003 1 733 70 70 THR HA H 3.776 0.004 1 734 70 70 THR HB H 4.264 0.006 1 735 70 70 THR HG2 H 1.179 0.004 1 736 70 70 THR N N 115.696 0.018 1 737 71 71 MET C C 178.596 0.011 1 738 71 71 MET CA C 58.957 0.073 1 739 71 71 MET CB C 32.519 0.083 1 740 71 71 MET CE C 18.223 0.011 1 741 71 71 MET CG C 32.331 0.044 1 742 71 71 MET H H 7.740 0.002 1 743 71 71 MET HA H 3.922 0.006 1 744 71 71 MET HB2 H 1.929 0.000 2 745 71 71 MET HB3 H 2.014 0.001 2 746 71 71 MET HE H 1.923 0.002 1 747 71 71 MET HG2 H 2.366 0.008 2 748 71 71 MET HG3 H 2.601 0.004 2 749 71 71 MET N N 121.623 0.026 1 750 72 72 MET C C 178.587 0.034 1 751 72 72 MET CA C 55.893 0.081 1 752 72 72 MET CB C 30.889 0.055 1 753 72 72 MET CE C 17.068 0.028 1 754 72 72 MET CG C 31.921 0.074 1 755 72 72 MET H H 8.029 0.004 1 756 72 72 MET HA H 4.014 0.005 1 757 72 72 MET HB2 H 1.313 0.001 2 758 72 72 MET HB3 H 1.471 0.001 2 759 72 72 MET HE H 1.401 0.001 1 760 72 72 MET HG2 H 1.001 0.009 2 761 72 72 MET HG3 H 1.166 0.006 2 762 72 72 MET N N 117.748 0.015 1 763 73 73 ALA C C 179.798 0.014 1 764 73 73 ALA CA C 54.921 0.056 1 765 73 73 ALA CB C 18.040 0.084 1 766 73 73 ALA H H 8.317 0.005 1 767 73 73 ALA HA H 3.978 0.003 1 768 73 73 ALA HB H 1.403 0.003 1 769 73 73 ALA N N 121.342 0.045 1 770 74 74 ARG C C 178.240 0.032 1 771 74 74 ARG CA C 58.679 0.087 1 772 74 74 ARG CB C 30.270 0.034 1 773 74 74 ARG CD C 43.540 0.036 1 774 74 74 ARG CG C 27.353 0.051 1 775 74 74 ARG H H 7.475 0.003 1 776 74 74 ARG HA H 4.036 0.005 1 777 74 74 ARG HB2 H 1.905 0.004 1 778 74 74 ARG HD2 H 3.142 0.003 1 779 74 74 ARG HG2 H 1.615 0.005 2 780 74 74 ARG HG3 H 1.757 0.003 2 781 74 74 ARG N N 116.803 0.016 1 782 75 75 LYS C C 177.826 0.029 1 783 75 75 LYS CA C 56.642 0.064 1 784 75 75 LYS CB C 31.777 0.051 1 785 75 75 LYS CD C 28.066 0.075 1 786 75 75 LYS CE C 41.634 0.020 1 787 75 75 LYS CG C 24.281 0.047 1 788 75 75 LYS H H 7.712 0.003 1 789 75 75 LYS HA H 4.200 0.003 1 790 75 75 LYS HB2 H 1.764 0.008 2 791 75 75 LYS HB3 H 1.900 0.004 2 792 75 75 LYS HD2 H 1.578 0.006 2 793 75 75 LYS HD3 H 1.677 0.006 2 794 75 75 LYS HE2 H 2.812 0.004 2 795 75 75 LYS HE3 H 2.919 0.004 2 796 75 75 LYS HG2 H 1.413 0.003 1 797 75 75 LYS N N 118.390 0.033 1 798 76 76 MET C C 176.563 0.025 1 799 76 76 MET CA C 56.400 0.080 1 800 76 76 MET CB C 32.913 0.069 1 801 76 76 MET CE C 17.008 0.019 1 802 76 76 MET CG C 32.277 0.042 1 803 76 76 MET H H 7.923 0.003 1 804 76 76 MET HA H 4.306 0.005 1 805 76 76 MET HB2 H 2.008 0.005 2 806 76 76 MET HB3 H 2.191 0.004 2 807 76 76 MET HE H 2.085 0.002 1 808 76 76 MET HG2 H 2.599 0.002 2 809 76 76 MET HG3 H 2.638 0.000 2 810 76 76 MET N N 117.645 0.042 1 811 77 77 LYS C C 176.419 0.023 1 812 77 77 LYS CA C 56.835 0.071 1 813 77 77 LYS CB C 33.018 0.044 1 814 77 77 LYS CD C 29.150 0.009 1 815 77 77 LYS CE C 41.980 0.000 1 816 77 77 LYS CG C 24.514 0.000 1 817 77 77 LYS H H 7.674 0.002 1 818 77 77 LYS HA H 4.284 0.005 1 819 77 77 LYS HB2 H 1.863 0.000 1 820 77 77 LYS HD2 H 1.686 0.000 1 821 77 77 LYS HE2 H 2.992 0.000 1 822 77 77 LYS HG2 H 1.468 0.001 1 823 77 77 LYS N N 120.565 0.004 1 824 78 78 ASP C C 176.307 0.044 1 825 78 78 ASP CA C 54.588 0.041 1 826 78 78 ASP CB C 41.102 0.016 1 827 78 78 ASP H H 8.266 0.003 1 828 78 78 ASP HA H 4.670 0.003 1 829 78 78 ASP HB2 H 2.648 0.003 2 830 78 78 ASP HB3 H 2.755 0.007 2 831 78 78 ASP N N 121.708 0.015 1 832 79 79 THR C C 174.011 0.022 1 833 79 79 THR CA C 62.018 0.106 1 834 79 79 THR CB C 69.952 0.077 1 835 79 79 THR CG2 C 21.570 0.024 1 836 79 79 THR H H 7.981 0.002 1 837 79 79 THR HA H 4.295 0.002 1 838 79 79 THR HB H 4.191 0.004 1 839 79 79 THR HG2 H 1.181 0.004 1 840 79 79 THR N N 114.405 0.006 1 841 80 80 ASP C C 175.928 0.036 1 842 80 80 ASP CA C 54.388 0.085 1 843 80 80 ASP CB C 41.778 0.036 1 844 80 80 ASP H H 8.248 0.002 1 845 80 80 ASP HA H 4.729 0.004 1 846 80 80 ASP HB2 H 2.600 0.001 2 847 80 80 ASP HB3 H 2.647 0.001 2 848 80 80 ASP N N 122.779 0.012 1 849 81 81 SER C C 175.006 0.030 1 850 81 81 SER CA C 58.486 0.114 1 851 81 81 SER CB C 64.375 0.057 1 852 81 81 SER H H 8.557 0.001 1 853 81 81 SER HA H 4.447 0.002 1 854 81 81 SER HB2 H 3.953 0.008 2 855 81 81 SER HB3 H 4.136 0.003 2 856 81 81 SER N N 117.341 0.010 1 857 82 82 GLU C C 177.697 0.030 1 858 82 82 GLU CA C 60.013 0.105 1 859 82 82 GLU CB C 29.732 0.081 1 860 82 82 GLU CG C 36.217 0.014 1 861 82 82 GLU H H 8.791 0.003 1 862 82 82 GLU HA H 3.844 0.005 1 863 82 82 GLU HB2 H 2.024 0.002 2 864 82 82 GLU HB3 H 2.154 0.000 2 865 82 82 GLU HG2 H 2.182 0.003 2 866 82 82 GLU HG3 H 2.241 0.007 2 867 82 82 GLU N N 122.617 0.013 1 868 83 83 GLU C C 178.453 0.001 1 869 83 83 GLU CA C 59.511 0.032 1 870 83 83 GLU CB C 29.324 0.116 1 871 83 83 GLU CG C 36.003 0.011 1 872 83 83 GLU H H 8.355 0.003 1 873 83 83 GLU HA H 4.057 0.001 1 874 83 83 GLU HG2 H 2.336 0.001 1 875 83 83 GLU N N 117.948 0.041 1 876 84 84 GLU C C 179.428 0.022 1 877 84 84 GLU CA C 59.317 0.065 1 878 84 84 GLU CB C 29.864 0.039 1 879 84 84 GLU CG C 37.131 0.006 1 880 84 84 GLU H H 7.857 0.002 1 881 84 84 GLU HA H 4.012 0.006 1 882 84 84 GLU HB2 H 2.053 0.004 2 883 84 84 GLU HB3 H 2.186 0.002 2 884 84 84 GLU HG2 H 2.301 0.000 1 885 84 84 GLU N N 119.000 0.016 1 886 85 85 ILE C C 177.560 0.012 1 887 85 85 ILE CA C 64.857 0.039 1 888 85 85 ILE CB C 38.067 0.057 1 889 85 85 ILE CD1 C 14.619 0.031 1 890 85 85 ILE CG1 C 29.168 0.026 1 891 85 85 ILE CG2 C 19.666 0.052 1 892 85 85 ILE H H 8.038 0.003 1 893 85 85 ILE HA H 3.654 0.005 1 894 85 85 ILE HB H 1.876 0.004 1 895 85 85 ILE HD1 H 0.756 0.003 1 896 85 85 ILE HG12 H 0.796 0.007 2 897 85 85 ILE HG13 H 1.834 0.004 2 898 85 85 ILE HG2 H 1.040 0.004 1 899 85 85 ILE N N 119.679 0.033 1 900 86 86 ARG C C 178.361 0.037 1 901 86 86 ARG CA C 61.478 0.083 1 902 86 86 ARG CB C 30.499 0.074 1 903 86 86 ARG CD C 43.156 0.067 1 904 86 86 ARG CG C 29.403 0.035 1 905 86 86 ARG H H 8.487 0.005 1 906 86 86 ARG HA H 3.964 0.004 1 907 86 86 ARG HB2 H 2.033 0.000 2 908 86 86 ARG HB3 H 2.084 0.000 2 909 86 86 ARG HD2 H 3.355 0.008 1 910 86 86 ARG HG2 H 1.791 0.006 2 911 86 86 ARG HG3 H 1.647 0.010 2 912 86 86 ARG N N 120.515 0.065 1 913 87 87 GLU C C 178.220 0.008 1 914 87 87 GLU CA C 58.745 0.077 1 915 87 87 GLU CB C 29.151 0.111 1 916 87 87 GLU CG C 36.201 0.027 1 917 87 87 GLU H H 8.396 0.003 1 918 87 87 GLU HA H 3.944 0.003 1 919 87 87 GLU HG2 H 2.377 0.002 1 920 87 87 GLU N N 116.498 0.028 1 921 88 88 ALA C C 178.870 0.001 1 922 88 88 ALA CA C 54.874 0.060 1 923 88 88 ALA CB C 18.363 0.061 1 924 88 88 ALA H H 7.590 0.002 1 925 88 88 ALA HA H 4.086 0.007 1 926 88 88 ALA HB H 1.568 0.004 1 927 88 88 ALA N N 122.272 0.023 1 928 89 89 PHE C C 178.668 0.001 1 929 89 89 PHE CA C 62.856 0.069 1 930 89 89 PHE CB C 39.939 0.066 1 931 89 89 PHE CD1 C 132.315 0.019 1 932 89 89 PHE CD2 C 132.315 0.019 1 933 89 89 PHE CE1 C 130.344 0.025 1 934 89 89 PHE CE2 C 130.344 0.025 1 935 89 89 PHE CZ C 128.957 0.012 1 936 89 89 PHE H H 7.664 0.003 1 937 89 89 PHE HA H 3.888 0.004 1 938 89 89 PHE HB2 H 1.590 0.005 2 939 89 89 PHE HB3 H 2.572 0.007 2 940 89 89 PHE HD1 H 7.077 0.006 1 941 89 89 PHE HD2 H 7.077 0.006 1 942 89 89 PHE HE1 H 6.965 0.003 1 943 89 89 PHE HE2 H 6.965 0.003 1 944 89 89 PHE HZ H 6.867 0.002 1 945 89 89 PHE N N 114.099 0.034 1 946 90 90 ARG C C 178.849 0.045 1 947 90 90 ARG CA C 59.407 0.083 1 948 90 90 ARG CB C 30.026 0.053 1 949 90 90 ARG CD C 43.616 0.060 1 950 90 90 ARG CG C 28.234 0.060 1 951 90 90 ARG H H 7.998 0.004 1 952 90 90 ARG HA H 3.843 0.004 1 953 90 90 ARG HB2 H 1.945 0.003 1 954 90 90 ARG HD2 H 3.238 0.006 1 955 90 90 ARG HG2 H 1.900 0.006 2 956 90 90 ARG HG3 H 1.976 0.005 2 957 90 90 ARG N N 117.572 0.025 1 958 91 91 VAL C C 176.589 0.017 1 959 91 91 VAL CA C 65.496 0.070 1 960 91 91 VAL CB C 31.384 0.072 1 961 91 91 VAL CG1 C 20.649 0.036 2 962 91 91 VAL CG2 C 23.201 0.039 2 963 91 91 VAL H H 7.056 0.002 1 964 91 91 VAL HA H 3.420 0.005 1 965 91 91 VAL HB H 1.740 0.003 1 966 91 91 VAL HG1 H 0.122 0.002 2 967 91 91 VAL HG2 H 0.801 0.002 2 968 91 91 VAL N N 118.920 0.034 1 969 92 92 PHE C C 174.317 0.022 1 970 92 92 PHE CA C 58.087 0.071 1 971 92 92 PHE CB C 39.353 0.034 1 972 92 92 PHE CD1 C 131.975 0.056 1 973 92 92 PHE CD2 C 131.975 0.056 1 974 92 92 PHE CE1 C 131.088 0.040 1 975 92 92 PHE CE2 C 131.088 0.040 1 976 92 92 PHE CZ C 129.609 0.017 1 977 92 92 PHE H H 7.334 0.002 1 978 92 92 PHE HA H 4.517 0.005 1 979 92 92 PHE HB2 H 2.756 0.005 2 980 92 92 PHE HB3 H 3.482 0.004 2 981 92 92 PHE HD1 H 7.225 0.004 1 982 92 92 PHE HD2 H 7.225 0.004 1 983 92 92 PHE HE1 H 6.884 0.003 1 984 92 92 PHE HE2 H 6.884 0.003 1 985 92 92 PHE HZ H 7.349 0.004 1 986 92 92 PHE N N 116.530 0.028 1 987 93 93 ASP C C 176.236 0.000 1 988 93 93 ASP CA C 52.441 0.055 1 989 93 93 ASP CB C 40.591 0.045 1 990 93 93 ASP H H 7.535 0.003 1 991 93 93 ASP HA H 4.933 0.004 1 992 93 93 ASP HB2 H 2.578 0.007 2 993 93 93 ASP HB3 H 3.316 0.007 2 994 93 93 ASP N N 120.664 0.044 1 995 94 94 LYS C C 178.110 0.008 1 996 94 94 LYS CA C 58.539 0.091 1 997 94 94 LYS CB C 32.490 0.062 1 998 94 94 LYS CD C 28.773 0.046 1 999 94 94 LYS CE C 41.973 0.012 1 1000 94 94 LYS CG C 24.829 0.038 1 1001 94 94 LYS H H 8.424 0.003 1 1002 94 94 LYS HA H 4.118 0.003 1 1003 94 94 LYS HB2 H 1.905 0.005 1 1004 94 94 LYS HD2 H 1.744 0.003 1 1005 94 94 LYS HE2 H 3.094 0.002 1 1006 94 94 LYS HG2 H 1.576 0.002 1 1007 94 94 LYS N N 125.129 0.026 1 1008 95 95 ASP C C 176.967 0.006 1 1009 95 95 ASP CA C 55.055 0.117 1 1010 95 95 ASP CB C 41.544 0.060 1 1011 95 95 ASP H H 8.482 0.003 1 1012 95 95 ASP HA H 4.750 0.004 1 1013 95 95 ASP HB2 H 2.764 0.004 1 1014 95 95 ASP N N 116.930 0.019 1 1015 96 96 GLY C C 175.042 0.000 1 1016 96 96 GLY CA C 46.695 0.016 1 1017 96 96 GLY H H 8.299 0.002 1 1018 96 96 GLY HA2 H 3.722 0.001 2 1019 96 96 GLY HA3 H 3.996 0.004 2 1020 96 96 GLY N N 109.819 0.030 1 1021 97 97 ASN C C 175.890 0.031 1 1022 97 97 ASN CA C 53.176 0.056 1 1023 97 97 ASN CB C 39.572 0.047 1 1024 97 97 ASN H H 8.780 0.002 1 1025 97 97 ASN HA H 4.856 0.005 1 1026 97 97 ASN HB2 H 2.808 0.000 2 1027 97 97 ASN HB3 H 2.894 0.001 2 1028 97 97 ASN HD21 H 7.013 0.001 1 1029 97 97 ASN HD22 H 7.606 0.002 1 1030 97 97 ASN N N 118.025 0.012 1 1031 97 97 ASN ND2 N 112.681 0.001 1 1032 98 98 GLY C C 172.533 0.000 1 1033 98 98 GLY CA C 45.227 0.053 1 1034 98 98 GLY H H 9.677 0.004 1 1035 98 98 GLY HA2 H 3.047 0.007 2 1036 98 98 GLY HA3 H 3.892 0.005 2 1037 98 98 GLY N N 109.870 0.011 1 1038 99 99 TYR C C 174.907 0.018 1 1039 99 99 TYR CA C 55.992 0.061 1 1040 99 99 TYR CB C 42.029 0.038 1 1041 99 99 TYR CD1 C 133.363 0.019 1 1042 99 99 TYR CD2 C 133.363 0.019 1 1043 99 99 TYR CE1 C 117.884 0.012 1 1044 99 99 TYR CE2 C 117.884 0.012 1 1045 99 99 TYR H H 7.961 0.003 1 1046 99 99 TYR HA H 5.569 0.004 1 1047 99 99 TYR HB2 H 2.757 0.010 1 1048 99 99 TYR HD1 H 6.699 0.002 1 1049 99 99 TYR HD2 H 6.699 0.002 1 1050 99 99 TYR HE1 H 6.736 0.001 1 1051 99 99 TYR HE2 H 6.736 0.001 1 1052 99 99 TYR N N 117.691 0.021 1 1053 100 100 ILE C C 174.480 0.036 1 1054 100 100 ILE CA C 59.320 0.063 1 1055 100 100 ILE CB C 43.248 0.049 1 1056 100 100 ILE CD1 C 15.411 0.046 1 1057 100 100 ILE CG1 C 27.516 0.066 1 1058 100 100 ILE CG2 C 17.433 0.028 1 1059 100 100 ILE H H 8.702 0.005 1 1060 100 100 ILE HA H 4.750 0.005 1 1061 100 100 ILE HB H 1.755 0.004 1 1062 100 100 ILE HD1 H 0.915 0.003 1 1063 100 100 ILE HG12 H 1.329 0.003 2 1064 100 100 ILE HG13 H 1.764 0.002 2 1065 100 100 ILE HG2 H 1.119 0.004 1 1066 100 100 ILE N N 116.243 0.042 1 1067 101 101 SER C C 175.584 0.074 1 1068 101 101 SER CA C 58.249 0.088 1 1069 101 101 SER CB C 63.734 0.102 1 1070 101 101 SER H H 9.108 0.003 1 1071 101 101 SER HA H 4.707 0.003 1 1072 101 101 SER HB2 H 4.069 0.008 2 1073 101 101 SER HB3 H 4.369 0.004 2 1074 101 101 SER N N 122.445 0.035 1 1075 102 102 ALA C C 179.218 0.004 1 1076 102 102 ALA CA C 55.497 0.066 1 1077 102 102 ALA CB C 18.023 0.097 1 1078 102 102 ALA H H 9.020 0.003 1 1079 102 102 ALA HA H 3.844 0.003 1 1080 102 102 ALA HB H 1.351 0.004 1 1081 102 102 ALA N N 128.587 0.044 1 1082 103 103 ALA C C 180.866 0.017 1 1083 103 103 ALA CA C 55.139 0.074 1 1084 103 103 ALA CB C 18.243 0.028 1 1085 103 103 ALA H H 8.462 0.002 1 1086 103 103 ALA HA H 4.067 0.003 1 1087 103 103 ALA HB H 1.405 0.005 1 1088 103 103 ALA N N 119.743 0.013 1 1089 104 104 GLU C C 178.439 0.029 1 1090 104 104 GLU CA C 58.883 0.099 1 1091 104 104 GLU CB C 29.502 0.053 1 1092 104 104 GLU CG C 36.038 0.027 1 1093 104 104 GLU H H 7.861 0.002 1 1094 104 104 GLU HA H 4.189 0.002 1 1095 104 104 GLU HB2 H 2.150 0.003 1 1096 104 104 GLU HG2 H 2.342 0.003 1 1097 104 104 GLU N N 120.939 0.017 1 1098 105 105 LEU C C 177.739 0.009 1 1099 105 105 LEU CA C 57.697 0.121 1 1100 105 105 LEU CB C 41.418 0.066 1 1101 105 105 LEU CD1 C 25.907 0.045 2 1102 105 105 LEU CD2 C 22.465 0.044 2 1103 105 105 LEU CG C 26.847 0.099 1 1104 105 105 LEU H H 8.510 0.003 1 1105 105 105 LEU HA H 3.825 0.010 1 1106 105 105 LEU HB2 H 1.369 0.008 2 1107 105 105 LEU HB3 H 1.884 0.006 2 1108 105 105 LEU HD1 H 0.729 0.003 2 1109 105 105 LEU HD2 H 0.793 0.005 2 1110 105 105 LEU HG H 1.369 0.007 1 1111 105 105 LEU N N 119.996 0.008 1 1112 106 106 ARG C C 178.394 0.021 1 1113 106 106 ARG CA C 59.844 0.050 1 1114 106 106 ARG CB C 30.211 0.075 1 1115 106 106 ARG CD C 42.889 0.076 1 1116 106 106 ARG CG C 28.118 0.093 1 1117 106 106 ARG H H 8.408 0.004 1 1118 106 106 ARG HA H 3.603 0.003 1 1119 106 106 ARG HB2 H 1.825 0.005 1 1120 106 106 ARG HD2 H 3.026 0.004 2 1121 106 106 ARG HD3 H 3.343 0.005 2 1122 106 106 ARG HG2 H 1.502 0.005 1 1123 106 106 ARG N N 117.518 0.051 1 1124 107 107 HIS C C 177.759 0.036 1 1125 107 107 HIS CA C 60.528 0.077 1 1126 107 107 HIS CB C 30.095 0.080 1 1127 107 107 HIS CD2 C 119.879 0.007 1 1128 107 107 HIS CE1 C 138.103 0.019 1 1129 107 107 HIS H H 7.793 0.002 1 1130 107 107 HIS HA H 4.022 0.004 1 1131 107 107 HIS HB2 H 3.141 0.004 2 1132 107 107 HIS HB3 H 3.365 0.006 2 1133 107 107 HIS HD2 H 6.932 0.001 1 1134 107 107 HIS HE1 H 7.825 0.001 1 1135 107 107 HIS N N 119.044 0.040 1 1136 108 108 VAL C C 177.674 0.014 1 1137 108 108 VAL CA C 66.512 0.052 1 1138 108 108 VAL CB C 31.920 0.040 1 1139 108 108 VAL CG1 C 21.449 0.060 2 1140 108 108 VAL CG2 C 20.901 0.032 2 1141 108 108 VAL H H 8.560 0.004 1 1142 108 108 VAL HA H 3.452 0.003 1 1143 108 108 VAL HB H 1.707 0.002 1 1144 108 108 VAL HG1 H 0.492 0.002 2 1145 108 108 VAL HG2 H 0.640 0.003 2 1146 108 108 VAL N N 117.875 0.024 1 1147 109 109 MET C C 178.195 0.009 1 1148 109 109 MET CA C 56.368 0.065 1 1149 109 109 MET CB C 36.775 0.050 1 1150 109 109 MET CE C 20.614 0.023 1 1151 109 109 MET CG C 33.717 0.029 1 1152 109 109 MET H H 8.176 0.003 1 1153 109 109 MET HA H 4.295 0.006 1 1154 109 109 MET HB2 H 1.621 0.011 2 1155 109 109 MET HB3 H 2.282 0.005 2 1156 109 109 MET HE H 1.797 0.002 1 1157 109 109 MET HG2 H 2.445 0.001 2 1158 109 109 MET HG3 H 2.683 0.007 2 1159 109 109 MET N N 112.266 0.016 1 1160 110 110 THR C C 174.972 0.015 1 1161 110 110 THR CA C 61.838 0.036 1 1162 110 110 THR CB C 70.843 0.057 1 1163 110 110 THR CG2 C 21.714 0.014 1 1164 110 110 THR H H 7.478 0.004 1 1165 110 110 THR HA H 4.578 0.004 1 1166 110 110 THR HB H 4.329 0.003 1 1167 110 110 THR HG2 H 1.180 0.002 1 1168 110 110 THR N N 103.947 0.036 1 1169 111 111 ASN C C 173.606 0.006 1 1170 111 111 ASN CA C 54.679 0.061 1 1171 111 111 ASN CB C 41.140 0.047 1 1172 111 111 ASN H H 7.438 0.003 1 1173 111 111 ASN HA H 4.869 0.004 1 1174 111 111 ASN HB2 H 2.266 0.001 2 1175 111 111 ASN HB3 H 2.387 0.002 2 1176 111 111 ASN HD21 H 6.724 0.003 1 1177 111 111 ASN HD22 H 7.509 0.002 1 1178 111 111 ASN N N 116.567 0.023 1 1179 111 111 ASN ND2 N 116.339 0.000 1 1180 112 112 LEU C C 176.614 0.005 1 1181 112 112 LEU CA C 53.527 0.051 1 1182 112 112 LEU CB C 45.712 0.056 1 1183 112 112 LEU CD1 C 23.662 0.033 2 1184 112 112 LEU CD2 C 25.726 0.029 2 1185 112 112 LEU CG C 27.739 0.063 1 1186 112 112 LEU H H 7.653 0.002 1 1187 112 112 LEU HA H 4.754 0.005 1 1188 112 112 LEU HB2 H 1.254 0.006 2 1189 112 112 LEU HB3 H 1.836 0.006 2 1190 112 112 LEU HD1 H 0.892 0.005 2 1191 112 112 LEU HD2 H 0.904 0.002 2 1192 112 112 LEU HG H 1.609 0.005 1 1193 112 112 LEU N N 120.035 0.016 1 1194 113 113 GLY C C 175.878 0.000 1 1195 113 113 GLY CA C 47.168 0.035 1 1196 113 113 GLY H H 9.022 0.003 1 1197 113 113 GLY HA2 H 3.711 0.001 2 1198 113 113 GLY HA3 H 3.834 0.000 2 1199 113 113 GLY N N 106.226 0.018 1 1200 114 114 GLU C C 175.430 0.004 1 1201 114 114 GLU CA C 54.842 0.068 1 1202 114 114 GLU CB C 26.668 0.122 1 1203 114 114 GLU CG C 36.014 0.035 1 1204 114 114 GLU H H 9.316 0.003 1 1205 114 114 GLU HA H 4.278 0.004 1 1206 114 114 GLU HB2 H 1.719 0.000 1 1207 114 114 GLU HG2 H 2.214 0.005 1 1208 114 114 GLU N N 129.870 0.033 1 1209 115 115 LYS C C 177.734 0.000 1 1210 115 115 LYS CA C 57.797 0.077 1 1211 115 115 LYS CB C 33.595 0.060 1 1212 115 115 LYS CD C 29.324 0.003 1 1213 115 115 LYS CE C 41.709 0.023 1 1214 115 115 LYS CG C 24.639 0.013 1 1215 115 115 LYS H H 6.828 0.003 1 1216 115 115 LYS HA H 3.850 0.005 1 1217 115 115 LYS HB2 H 1.481 0.004 1 1218 115 115 LYS HD2 H 1.523 0.007 2 1219 115 115 LYS HD3 H 1.652 0.003 2 1220 115 115 LYS HE2 H 2.856 0.005 2 1221 115 115 LYS HE3 H 2.884 0.012 2 1222 115 115 LYS HG2 H 0.858 0.005 2 1223 115 115 LYS HG3 H 1.087 0.002 2 1224 115 115 LYS N N 115.897 0.021 1 1225 116 116 LEU C C 177.458 0.036 1 1226 116 116 LEU CA C 54.319 0.049 1 1227 116 116 LEU CB C 42.205 0.033 1 1228 116 116 LEU CD1 C 27.310 0.041 2 1229 116 116 LEU CD2 C 22.149 0.016 2 1230 116 116 LEU CG C 27.644 0.093 1 1231 116 116 LEU H H 8.447 0.006 1 1232 116 116 LEU HA H 4.603 0.008 1 1233 116 116 LEU HB2 H 1.320 0.009 2 1234 116 116 LEU HB3 H 1.778 0.002 2 1235 116 116 LEU HD1 H 0.833 0.004 2 1236 116 116 LEU HD2 H 0.994 0.006 2 1237 116 116 LEU HG H 1.945 0.006 1 1238 116 116 LEU N N 122.585 0.043 1 1239 117 117 THR C C 175.402 0.010 1 1240 117 117 THR CA C 60.665 0.067 1 1241 117 117 THR CB C 71.160 0.077 1 1242 117 117 THR CG2 C 21.881 0.029 1 1243 117 117 THR H H 9.293 0.006 1 1244 117 117 THR HA H 4.360 0.004 1 1245 117 117 THR HB H 4.742 0.006 1 1246 117 117 THR HG2 H 1.321 0.002 1 1247 117 117 THR N N 111.965 0.021 1 1248 118 118 ASP C C 177.715 0.029 1 1249 118 118 ASP CA C 57.870 0.100 1 1250 118 118 ASP CB C 40.305 0.044 1 1251 118 118 ASP H H 8.742 0.002 1 1252 118 118 ASP HA H 4.252 0.004 1 1253 118 118 ASP HB2 H 2.521 0.004 2 1254 118 118 ASP HB3 H 2.633 0.003 2 1255 118 118 ASP N N 120.522 0.019 1 1256 119 119 GLU C C 180.084 0.007 1 1257 119 119 GLU CA C 59.810 0.078 1 1258 119 119 GLU CB C 29.490 0.139 1 1259 119 119 GLU CG C 36.905 0.027 1 1260 119 119 GLU H H 8.401 0.003 1 1261 119 119 GLU HA H 4.095 0.002 1 1262 119 119 GLU HG2 H 2.337 0.004 1 1263 119 119 GLU N N 117.458 0.034 1 1264 120 120 GLU C C 179.160 0.041 1 1265 120 120 GLU CA C 59.234 0.061 1 1266 120 120 GLU CB C 32.054 0.037 1 1267 120 120 GLU CG C 37.471 0.021 1 1268 120 120 GLU H H 7.836 0.002 1 1269 120 120 GLU HA H 4.159 0.002 1 1270 120 120 GLU HB2 H 2.610 0.005 1 1271 120 120 GLU HG2 H 2.244 0.003 2 1272 120 120 GLU HG3 H 2.463 0.007 2 1273 120 120 GLU N N 119.686 0.019 1 1274 121 121 VAL C C 176.357 0.010 1 1275 121 121 VAL CA C 64.992 0.079 1 1276 121 121 VAL CB C 31.252 0.091 1 1277 121 121 VAL CG1 C 24.742 0.025 2 1278 121 121 VAL CG2 C 21.082 0.031 2 1279 121 121 VAL H H 8.685 0.003 1 1280 121 121 VAL HA H 3.783 0.005 1 1281 121 121 VAL HB H 1.885 0.004 1 1282 121 121 VAL HG1 H 0.974 0.002 2 1283 121 121 VAL HG2 H 1.008 0.001 2 1284 121 121 VAL N N 119.230 0.021 1 1285 122 122 ASP C C 179.440 0.023 1 1286 122 122 ASP CA C 57.479 0.073 1 1287 122 122 ASP CB C 39.956 0.039 1 1288 122 122 ASP H H 8.334 0.002 1 1289 122 122 ASP HA H 4.356 0.003 1 1290 122 122 ASP HB2 H 2.567 0.001 2 1291 122 122 ASP HB3 H 2.888 0.004 2 1292 122 122 ASP N N 123.005 0.024 1 1293 123 123 GLU C C 177.539 0.014 1 1294 123 123 GLU CA C 58.887 0.078 1 1295 123 123 GLU CB C 28.789 0.086 1 1296 123 123 GLU CG C 35.338 0.022 1 1297 123 123 GLU H H 7.377 0.003 1 1298 123 123 GLU HA H 4.166 0.007 1 1299 123 123 GLU HB2 H 2.208 0.005 2 1300 123 123 GLU HB3 H 2.335 0.009 2 1301 123 123 GLU HG2 H 2.499 0.002 1 1302 123 123 GLU N N 120.309 0.019 1 1303 124 124 MET C C 177.643 0.000 1 1304 124 124 MET CA C 59.929 0.027 1 1305 124 124 MET CB C 33.754 0.025 1 1306 124 124 MET CE C 18.030 0.039 1 1307 124 124 MET CG C 32.317 0.088 1 1308 124 124 MET H H 8.002 0.003 1 1309 124 124 MET HA H 3.827 0.003 1 1310 124 124 MET HB2 H 1.637 0.004 2 1311 124 124 MET HB3 H 1.878 0.001 2 1312 124 124 MET HE H 1.556 0.003 1 1313 124 124 MET HG2 H 1.569 0.001 2 1314 124 124 MET HG3 H 1.814 0.001 2 1315 124 124 MET N N 121.925 0.025 1 1316 125 125 ILE C C 177.559 0.001 1 1317 125 125 ILE CA C 63.009 0.055 1 1318 125 125 ILE CB C 36.375 0.020 1 1319 125 125 ILE CD1 C 11.083 0.055 1 1320 125 125 ILE CG1 C 28.539 0.027 1 1321 125 125 ILE CG2 C 18.080 0.041 1 1322 125 125 ILE H H 8.290 0.004 1 1323 125 125 ILE HA H 3.552 0.005 1 1324 125 125 ILE HB H 2.015 0.002 1 1325 125 125 ILE HD1 H 0.653 0.003 1 1326 125 125 ILE HG12 H 1.423 0.003 2 1327 125 125 ILE HG13 H 1.466 0.001 2 1328 125 125 ILE HG2 H 0.870 0.004 1 1329 125 125 ILE N N 115.607 0.043 1 1330 126 126 ARG C C 178.488 0.006 1 1331 126 126 ARG CA C 59.303 0.079 1 1332 126 126 ARG CB C 30.085 0.111 1 1333 126 126 ARG CD C 43.334 0.000 1 1334 126 126 ARG CG C 27.656 0.005 1 1335 126 126 ARG H H 7.775 0.004 1 1336 126 126 ARG HA H 4.049 0.000 1 1337 126 126 ARG HB2 H 1.972 0.000 1 1338 126 126 ARG HD2 H 3.265 0.000 1 1339 126 126 ARG HG2 H 1.623 0.000 2 1340 126 126 ARG HG3 H 1.735 0.000 2 1341 126 126 ARG N N 120.040 0.038 1 1342 127 127 GLU C C 176.778 0.000 1 1343 127 127 GLU CA C 57.859 0.031 1 1344 127 127 GLU CB C 30.456 0.042 1 1345 127 127 GLU CG C 37.220 0.052 1 1346 127 127 GLU H H 7.814 0.004 1 1347 127 127 GLU HA H 4.182 0.006 1 1348 127 127 GLU HB2 H 2.245 0.006 1 1349 127 127 GLU HG2 H 2.343 0.003 2 1350 127 127 GLU HG3 H 2.651 0.002 2 1351 127 127 GLU N N 115.527 0.050 1 1352 128 128 ALA C C 177.098 0.042 1 1353 128 128 ALA CA C 52.625 0.067 1 1354 128 128 ALA CB C 19.469 0.059 1 1355 128 128 ALA H H 8.005 0.002 1 1356 128 128 ALA HA H 4.045 0.004 1 1357 128 128 ALA HB H 0.812 0.003 1 1358 128 128 ALA N N 120.005 0.035 1 1359 129 129 ASP C C 176.196 0.008 1 1360 129 129 ASP CA C 52.866 0.028 1 1361 129 129 ASP CB C 39.822 0.128 1 1362 129 129 ASP H H 8.338 0.002 1 1363 129 129 ASP HA H 4.777 0.006 1 1364 129 129 ASP HB2 H 2.297 0.011 2 1365 129 129 ASP HB3 H 2.891 0.008 2 1366 129 129 ASP N N 119.236 0.029 1 1367 130 130 ILE CA C 62.333 0.022 1 1368 130 130 ILE CB C 38.969 0.018 1 1369 130 130 ILE CD1 C 13.742 0.040 1 1370 130 130 ILE CG1 C 27.778 0.061 1 1371 130 130 ILE CG2 C 17.557 0.028 1 1372 130 130 ILE H H 7.813 0.002 1 1373 130 130 ILE HA H 4.131 0.005 1 1374 130 130 ILE HB H 1.806 0.004 1 1375 130 130 ILE HD1 H 0.878 0.005 1 1376 130 130 ILE HG12 H 1.103 0.003 2 1377 130 130 ILE HG13 H 1.545 0.004 2 1378 130 130 ILE HG2 H 0.938 0.003 1 1379 130 130 ILE N N 122.419 0.037 1 1380 131 131 ASP C C 177.597 0.000 1 1381 131 131 ASP CA C 55.016 0.000 1 1382 131 131 ASP CB C 41.307 0.000 1 1383 132 132 GLY C C 174.747 0.000 1 1384 132 132 GLY CA C 46.680 0.111 1 1385 132 132 GLY H H 8.196 0.003 1 1386 132 132 GLY HA2 H 3.782 0.000 2 1387 132 132 GLY HA3 H 3.882 0.000 2 1388 132 132 GLY N N 108.327 0.133 1 1389 133 133 ASP C C 177.146 0.000 1 1390 133 133 ASP CA C 53.539 0.059 1 1391 133 133 ASP CB C 41.587 0.000 1 1392 133 133 ASP H H 8.390 0.004 1 1393 133 133 ASP HA H 4.754 0.001 1 1394 133 133 ASP HB2 H 2.685 0.000 1 1395 133 133 ASP N N 119.607 0.014 1 1396 134 134 GLY C C 174.303 0.000 1 1397 134 134 GLY CA C 46.008 0.040 1 1398 134 134 GLY HA2 H 4.181 0.009 2 1399 134 134 GLY HA3 H 3.620 0.007 2 1400 135 135 GLN C C 174.302 0.000 1 1401 135 135 GLN CA C 54.552 0.043 1 1402 135 135 GLN CB C 30.496 0.105 1 1403 135 135 GLN CG C 33.163 0.021 1 1404 135 135 GLN H H 8.306 0.003 1 1405 135 135 GLN HA H 4.736 0.002 1 1406 135 135 GLN HB2 H 1.827 0.001 2 1407 135 135 GLN HB3 H 2.040 0.000 2 1408 135 135 GLN HE21 H 6.394 0.000 1 1409 135 135 GLN HE22 H 7.263 0.000 1 1410 135 135 GLN HG2 H 1.917 0.003 2 1411 135 135 GLN HG3 H 2.099 0.009 2 1412 135 135 GLN N N 120.669 0.059 1 1413 135 135 GLN NE2 N 110.262 0.000 1 1414 136 136 VAL C C 174.908 0.034 1 1415 136 136 VAL CA C 61.203 0.072 1 1416 136 136 VAL CB C 33.460 0.057 1 1417 136 136 VAL CG1 C 20.240 0.038 2 1418 136 136 VAL CG2 C 20.472 0.041 2 1419 136 136 VAL H H 9.084 0.004 1 1420 136 136 VAL HA H 4.199 0.005 1 1421 136 136 VAL HB H 2.234 0.005 1 1422 136 136 VAL HG1 H 0.604 0.004 2 1423 136 136 VAL HG2 H 0.716 0.002 2 1424 136 136 VAL N N 120.860 0.046 1 1425 137 137 ASN C C 175.960 0.016 1 1426 137 137 ASN CA C 51.815 0.097 1 1427 137 137 ASN CB C 37.122 0.071 1 1428 137 137 ASN H H 9.047 0.005 1 1429 137 137 ASN HA H 4.390 0.006 1 1430 137 137 ASN HB2 H 2.562 0.005 2 1431 137 137 ASN HB3 H 3.062 0.005 2 1432 137 137 ASN N N 126.864 0.038 1 1433 138 138 TYR C C 176.351 0.007 1 1434 138 138 TYR CA C 59.205 0.034 1 1435 138 138 TYR CB C 36.909 0.065 1 1436 138 138 TYR CD1 C 133.484 0.022 1 1437 138 138 TYR CD2 C 133.484 0.022 1 1438 138 138 TYR CE1 C 117.905 0.033 1 1439 138 138 TYR CE2 C 117.905 0.033 1 1440 138 138 TYR H H 7.198 0.004 1 1441 138 138 TYR HA H 3.965 0.004 1 1442 138 138 TYR HB2 H 1.971 0.005 1 1443 138 138 TYR HD1 H 6.537 0.002 1 1444 138 138 TYR HD2 H 6.537 0.002 1 1445 138 138 TYR HE1 H 6.709 0.001 1 1446 138 138 TYR HE2 H 6.709 0.001 1 1447 138 138 TYR N N 122.537 0.056 1 1448 139 139 GLU C C 178.981 0.000 1 1449 139 139 GLU CA C 59.621 0.036 1 1450 139 139 GLU CB C 28.253 0.113 1 1451 139 139 GLU CG C 35.415 0.051 1 1452 139 139 GLU H H 8.191 0.003 1 1453 139 139 GLU HA H 4.007 0.001 1 1454 139 139 GLU HB2 H 1.797 0.007 2 1455 139 139 GLU HB3 H 1.901 0.000 2 1456 139 139 GLU HG2 H 2.096 0.002 1 1457 139 139 GLU N N 126.404 0.014 1 1458 140 140 GLU C C 179.352 0.040 1 1459 140 140 GLU CA C 58.882 0.114 1 1460 140 140 GLU CB C 29.265 0.000 1 1461 140 140 GLU CG C 36.112 0.000 1 1462 140 140 GLU H H 7.339 0.004 1 1463 140 140 GLU HA H 3.956 0.000 1 1464 140 140 GLU N N 117.564 0.015 1 1465 141 141 PHE C C 177.523 0.031 1 1466 141 141 PHE CA C 59.874 0.048 1 1467 141 141 PHE CB C 39.265 0.061 1 1468 141 141 PHE CD1 C 130.736 0.031 1 1469 141 141 PHE CD2 C 130.736 0.031 1 1470 141 141 PHE H H 7.364 0.010 1 1471 141 141 PHE HA H 4.539 0.002 1 1472 141 141 PHE HB2 H 2.855 0.009 2 1473 141 141 PHE HB3 H 3.193 0.007 2 1474 141 141 PHE HD1 H 7.097 0.006 1 1475 141 141 PHE HD2 H 7.097 0.006 1 1476 141 141 PHE HE1 H 7.151 0.003 1 1477 141 141 PHE HE2 H 7.151 0.003 1 1478 141 141 PHE N N 119.997 0.050 1 1479 142 142 VAL C C 178.775 0.016 1 1480 142 142 VAL CA C 67.479 0.050 1 1481 142 142 VAL CB C 31.488 0.069 1 1482 142 142 VAL CG1 C 22.350 0.068 2 1483 142 142 VAL CG2 C 24.431 0.039 2 1484 142 142 VAL H H 8.413 0.004 1 1485 142 142 VAL HA H 3.326 0.003 1 1486 142 142 VAL HB H 2.336 0.002 1 1487 142 142 VAL HG1 H 0.976 0.004 2 1488 142 142 VAL HG2 H 1.129 0.008 2 1489 142 142 VAL N N 119.431 0.036 1 1490 143 143 GLN C C 178.040 0.004 1 1491 143 143 GLN CA C 58.704 0.101 1 1492 143 143 GLN CB C 27.993 0.088 1 1493 143 143 GLN CG C 33.650 0.042 1 1494 143 143 GLN H H 7.798 0.005 1 1495 143 143 GLN HA H 3.823 0.002 1 1496 143 143 GLN HB2 H 2.085 0.000 2 1497 143 143 GLN HB3 H 2.141 0.000 2 1498 143 143 GLN HG2 H 2.422 0.003 2 1499 143 143 GLN HG3 H 2.477 0.004 2 1500 143 143 GLN N N 118.482 0.018 1 1501 144 144 MET C C 178.388 0.000 1 1502 144 144 MET CA C 58.860 0.071 1 1503 144 144 MET CB C 32.776 0.018 1 1504 144 144 MET CE C 17.168 0.036 1 1505 144 144 MET CG C 31.399 0.040 1 1506 144 144 MET H H 7.754 0.005 1 1507 144 144 MET HA H 4.045 0.003 1 1508 144 144 MET HB2 H 2.172 0.002 1 1509 144 144 MET HE H 1.854 0.001 1 1510 144 144 MET HG2 H 2.255 0.009 2 1511 144 144 MET HG3 H 2.559 0.007 2 1512 144 144 MET N N 119.080 0.014 1 1513 145 145 MET C C 177.274 0.082 1 1514 145 145 MET CA C 58.509 0.098 1 1515 145 145 MET CB C 34.711 0.020 1 1516 145 145 MET CE C 17.268 0.005 1 1517 145 145 MET CG C 32.195 0.080 1 1518 145 145 MET H H 7.838 0.002 1 1519 145 145 MET HA H 3.867 0.005 1 1520 145 145 MET HB2 H 1.818 0.004 2 1521 145 145 MET HB3 H 2.011 0.004 2 1522 145 145 MET HE H 1.855 0.001 1 1523 145 145 MET HG2 H 1.736 0.011 2 1524 145 145 MET HG3 H 2.210 0.011 2 1525 145 145 MET N N 114.172 0.028 1 1526 146 146 THR C C 174.402 0.023 1 1527 146 146 THR CA C 61.775 0.056 1 1528 146 146 THR CB C 69.995 0.072 1 1529 146 146 THR CG2 C 21.965 0.049 1 1530 146 146 THR H H 7.575 0.003 1 1531 146 146 THR HA H 4.415 0.005 1 1532 146 146 THR HB H 4.404 0.008 1 1533 146 146 THR HG2 H 1.155 0.002 1 1534 146 146 THR N N 107.983 0.013 1 1535 147 147 ALA C C 177.232 0.019 1 1536 147 147 ALA CA C 53.284 0.064 1 1537 147 147 ALA CB C 19.194 0.057 1 1538 147 147 ALA H H 7.395 0.005 1 1539 147 147 ALA HA H 4.293 0.003 1 1540 147 147 ALA HB H 1.506 0.003 1 1541 147 147 ALA N N 126.376 0.013 1 1542 148 148 LYS CA C 57.922 0.000 1 1543 148 148 LYS CB C 33.663 0.000 1 1544 148 148 LYS H H 8.097 0.001 1 1545 148 148 LYS N N 126.442 0.009 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 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 'NaV1.2 IQ motif peptide, major conformer' _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 -3 2 PRO C C 177.520 0.000 1 2 -3 2 PRO CA C 63.529 0.017 1 3 -3 2 PRO CB C 32.249 0.038 1 4 -3 2 PRO CD C 49.660 0.015 1 5 -3 2 PRO CG C 27.152 0.040 1 6 -3 2 PRO HA H 4.472 0.002 1 7 -3 2 PRO HB2 H 1.988 0.002 2 8 -3 2 PRO HB3 H 2.311 0.003 2 9 -3 2 PRO HD2 H 3.568 0.005 2 10 -3 2 PRO HD3 H 3.606 0.004 2 11 -3 2 PRO HG2 H 2.032 0.001 1 12 -2 3 GLY C C 174.479 0.000 1 13 -2 3 GLY CA C 45.360 0.066 1 14 -2 3 GLY HA2 H 3.986 0.004 1 15 -1 4 SER C C 175.135 0.021 1 16 -1 4 SER CA C 58.812 0.081 1 17 -1 4 SER CB C 63.628 0.091 1 18 -1 4 SER H H 8.179 0.003 1 19 -1 4 SER HA H 4.387 0.002 1 20 -1 4 SER HB2 H 3.877 0.004 2 21 -1 4 SER HB3 H 3.939 0.004 2 22 -1 4 SER N N 115.924 0.008 1 23 1901 5 LYS C C 177.125 0.011 1 24 1901 5 LYS CA C 57.287 0.120 1 25 1901 5 LYS CB C 32.541 0.045 1 26 1901 5 LYS CD C 28.945 0.000 1 27 1901 5 LYS CG C 24.696 0.000 1 28 1901 5 LYS H H 8.456 0.003 1 29 1901 5 LYS HA H 4.268 0.001 1 30 1901 5 LYS HB2 H 1.835 0.000 1 31 1901 5 LYS HD2 H 1.668 0.000 1 32 1901 5 LYS HE2 H 2.978 0.005 1 33 1901 5 LYS HG2 H 1.423 0.000 1 34 1901 5 LYS N N 124.096 0.019 1 35 1902 6 ARG C C 177.560 0.003 1 36 1902 6 ARG CA C 57.229 0.086 1 37 1902 6 ARG CB C 30.401 0.041 1 38 1902 6 ARG CD C 43.141 0.056 1 39 1902 6 ARG CG C 27.126 0.031 1 40 1902 6 ARG H H 8.189 0.002 1 41 1902 6 ARG HA H 4.279 0.004 1 42 1902 6 ARG HB2 H 1.806 0.005 1 43 1902 6 ARG HD2 H 3.213 0.003 1 44 1902 6 ARG HG2 H 1.679 0.003 1 45 1902 6 ARG N N 120.715 0.024 1 46 1903 7 LYS C C 177.822 0.026 1 47 1903 7 LYS CA C 57.732 0.065 1 48 1903 7 LYS CB C 32.348 0.040 1 49 1903 7 LYS CD C 28.900 0.000 1 50 1903 7 LYS CG C 24.879 0.000 1 51 1903 7 LYS H H 8.292 0.004 1 52 1903 7 LYS HA H 4.235 0.003 1 53 1903 7 LYS HB2 H 1.943 0.003 1 54 1903 7 LYS HE2 H 2.969 0.001 1 55 1903 7 LYS N N 121.311 0.030 1 56 1904 8 GLN C C 178.816 0.011 1 57 1904 8 GLN CA C 58.255 0.131 1 58 1904 8 GLN CB C 28.588 0.072 1 59 1904 8 GLN CG C 33.903 0.039 1 60 1904 8 GLN H H 8.347 0.006 1 61 1904 8 GLN HA H 4.041 0.003 1 62 1904 8 GLN HB2 H 2.068 0.006 1 63 1904 8 GLN HG2 H 2.276 0.001 1 64 1904 8 GLN N N 119.967 0.034 1 65 1905 9 GLU C C 177.589 0.050 1 66 1905 9 GLU CA C 60.468 0.071 1 67 1905 9 GLU CB C 29.184 0.084 1 68 1905 9 GLU CG C 37.277 0.025 1 69 1905 9 GLU H H 8.876 0.009 1 70 1905 9 GLU HA H 3.669 0.005 1 71 1905 9 GLU HB2 H 2.040 0.006 2 72 1905 9 GLU HB3 H 2.216 0.001 2 73 1905 9 GLU HG2 H 2.045 0.002 2 74 1905 9 GLU HG3 H 2.245 0.004 2 75 1905 9 GLU N N 120.732 0.022 1 76 1906 10 GLU C C 177.444 0.007 1 77 1906 10 GLU CA C 60.518 0.046 1 78 1906 10 GLU CB C 29.824 0.068 1 79 1906 10 GLU CG C 36.702 0.000 1 80 1906 10 GLU H H 7.934 0.005 1 81 1906 10 GLU HA H 3.947 0.002 1 82 1906 10 GLU HB2 H 2.205 0.000 1 83 1906 10 GLU HG2 H 2.291 0.000 1 84 1906 10 GLU N N 119.109 0.051 1 85 1907 11 VAL C C 178.674 0.015 1 86 1907 11 VAL CA C 66.214 0.059 1 87 1907 11 VAL CB C 31.996 0.088 1 88 1907 11 VAL CG1 C 21.167 0.026 2 89 1907 11 VAL CG2 C 22.464 0.034 2 90 1907 11 VAL H H 7.814 0.007 1 91 1907 11 VAL HA H 3.598 0.005 1 92 1907 11 VAL HB H 2.109 0.006 1 93 1907 11 VAL HG1 H 0.955 0.003 2 94 1907 11 VAL HG2 H 1.034 0.004 2 95 1907 11 VAL N N 116.473 0.026 1 96 1908 12 SER C C 174.794 0.042 1 97 1908 12 SER CA C 63.040 0.102 1 98 1908 12 SER H H 7.973 0.003 1 99 1908 12 SER HA H 4.091 0.002 1 100 1908 12 SER HB2 H 3.862 0.005 2 101 1908 12 SER HB3 H 4.015 0.004 2 102 1908 12 SER N N 115.895 0.045 1 103 1909 13 ALA C C 178.016 0.039 1 104 1909 13 ALA CA C 56.155 0.098 1 105 1909 13 ALA CB C 17.715 0.083 1 106 1909 13 ALA H H 8.348 0.006 1 107 1909 13 ALA HA H 3.586 0.005 1 108 1909 13 ALA HB H 1.278 0.003 1 109 1909 13 ALA N N 123.361 0.009 1 110 1910 14 ILE C C 178.151 0.004 1 111 1910 14 ILE CA C 65.074 0.058 1 112 1910 14 ILE CB C 38.163 0.022 1 113 1910 14 ILE CD1 C 13.893 0.078 1 114 1910 14 ILE CG1 C 31.031 0.036 1 115 1910 14 ILE CG2 C 16.900 0.056 1 116 1910 14 ILE H H 7.676 0.005 1 117 1910 14 ILE HA H 4.315 0.004 1 118 1910 14 ILE HB H 1.867 0.006 1 119 1910 14 ILE HD1 H 0.868 0.007 1 120 1910 14 ILE HG12 H 0.901 0.004 2 121 1910 14 ILE HG13 H 2.074 0.008 2 122 1910 14 ILE HG2 H 0.824 0.004 1 123 1910 14 ILE N N 117.173 0.017 1 124 1911 15 ILE C C 179.245 0.022 1 125 1911 15 ILE CA C 65.554 0.038 1 126 1911 15 ILE CB C 38.124 0.042 1 127 1911 15 ILE CD1 C 14.034 0.034 1 128 1911 15 ILE CG1 C 29.431 0.088 1 129 1911 15 ILE CG2 C 17.660 0.051 1 130 1911 15 ILE H H 7.671 0.003 1 131 1911 15 ILE HA H 3.540 0.003 1 132 1911 15 ILE HB H 1.938 0.006 1 133 1911 15 ILE HD1 H 0.823 0.004 1 134 1911 15 ILE HG12 H 1.078 0.005 2 135 1911 15 ILE HG13 H 1.802 0.006 2 136 1911 15 ILE HG2 H 0.749 0.004 1 137 1911 15 ILE N N 119.870 0.051 1 138 1912 16 ILE C C 177.240 0.020 1 139 1912 16 ILE CA C 66.208 0.043 1 140 1912 16 ILE CB C 38.819 0.040 1 141 1912 16 ILE CD1 C 12.542 0.040 1 142 1912 16 ILE CG1 C 29.244 0.055 1 143 1912 16 ILE CG2 C 18.571 0.073 1 144 1912 16 ILE H H 7.441 0.005 1 145 1912 16 ILE HA H 3.285 0.004 1 146 1912 16 ILE HB H 1.537 0.006 1 147 1912 16 ILE HD1 H -0.232 0.004 1 148 1912 16 ILE HG12 H -0.007 0.006 2 149 1912 16 ILE HG13 H 1.485 0.004 2 150 1912 16 ILE HG2 H 0.561 0.003 1 151 1912 16 ILE N N 119.970 0.023 1 152 1913 17 GLN C C 179.057 0.009 1 153 1913 17 GLN CA C 60.163 0.094 1 154 1913 17 GLN CB C 26.850 0.092 1 155 1913 17 GLN CG C 35.149 0.008 1 156 1913 17 GLN H H 9.105 0.005 1 157 1913 17 GLN HA H 3.760 0.005 1 158 1913 17 GLN HB2 H 1.895 0.004 2 159 1913 17 GLN HB3 H 2.642 0.000 2 160 1913 17 GLN HG2 H 2.464 0.004 2 161 1913 17 GLN HG3 H 2.289 0.004 2 162 1913 17 GLN N N 120.401 0.015 1 163 1914 18 ARG C C 180.100 0.002 1 164 1914 18 ARG CA C 60.019 0.079 1 165 1914 18 ARG CB C 30.243 0.057 1 166 1914 18 ARG CD C 44.141 0.017 1 167 1914 18 ARG CG C 28.331 0.022 1 168 1914 18 ARG H H 9.081 0.003 1 169 1914 18 ARG HA H 4.050 0.000 1 170 1914 18 ARG HB2 H 1.946 0.008 1 171 1914 18 ARG HD2 H 2.969 0.003 2 172 1914 18 ARG HD3 H 3.120 0.004 2 173 1914 18 ARG HG2 H 1.684 0.003 2 174 1914 18 ARG HG3 H 2.115 0.002 2 175 1914 18 ARG N N 117.024 0.022 1 176 1915 19 ALA C C 180.510 0.019 1 177 1915 19 ALA CA C 55.271 0.067 1 178 1915 19 ALA CB C 18.639 0.071 1 179 1915 19 ALA H H 7.983 0.002 1 180 1915 19 ALA HA H 4.154 0.003 1 181 1915 19 ALA HB H 1.578 0.002 1 182 1915 19 ALA N N 122.810 0.015 1 183 1916 20 TYR C C 177.404 0.014 1 184 1916 20 TYR CA C 62.042 0.063 1 185 1916 20 TYR CB C 38.290 0.048 1 186 1916 20 TYR CD1 C 132.299 0.029 1 187 1916 20 TYR CD2 C 132.299 0.029 1 188 1916 20 TYR CE1 C 118.521 0.011 1 189 1916 20 TYR CE2 C 118.521 0.011 1 190 1916 20 TYR H H 9.325 0.002 1 191 1916 20 TYR HA H 4.520 0.005 1 192 1916 20 TYR HB2 H 2.960 0.005 2 193 1916 20 TYR HB3 H 3.214 0.005 2 194 1916 20 TYR HD1 H 7.032 0.005 1 195 1916 20 TYR HD2 H 7.032 0.005 1 196 1916 20 TYR HE1 H 6.916 0.002 1 197 1916 20 TYR HE2 H 6.916 0.002 1 198 1916 20 TYR N N 122.236 0.009 1 199 1917 21 ARG C C 179.510 0.010 1 200 1917 21 ARG CA C 61.147 0.038 1 201 1917 21 ARG CB C 29.660 0.077 1 202 1917 21 ARG CD C 43.108 0.055 1 203 1917 21 ARG CG C 30.939 0.010 1 204 1917 21 ARG H H 8.652 0.002 1 205 1917 21 ARG HA H 3.790 0.005 1 206 1917 21 ARG HB2 H 1.842 0.001 1 207 1917 21 ARG HD2 H 3.014 0.002 2 208 1917 21 ARG HD3 H 3.193 0.003 2 209 1917 21 ARG HG2 H 1.524 0.002 2 210 1917 21 ARG HG3 H 1.992 0.003 2 211 1917 21 ARG N N 118.222 0.027 1 212 1918 22 ARG C C 178.603 0.012 1 213 1918 22 ARG CA C 59.977 0.084 1 214 1918 22 ARG CB C 30.365 0.035 1 215 1918 22 ARG CD C 43.572 0.042 1 216 1918 22 ARG CG C 28.170 0.070 1 217 1918 22 ARG H H 7.934 0.003 1 218 1918 22 ARG HA H 4.058 0.006 1 219 1918 22 ARG HB2 H 2.036 0.005 1 220 1918 22 ARG HD2 H 3.330 0.004 2 221 1918 22 ARG HD3 H 3.237 0.007 2 222 1918 22 ARG HG2 H 1.575 0.005 2 223 1918 22 ARG HG3 H 1.890 0.006 2 224 1918 22 ARG N N 119.497 0.047 1 225 1919 23 TYR C C 177.422 0.024 1 226 1919 23 TYR CA C 60.813 0.065 1 227 1919 23 TYR CB C 37.784 0.031 1 228 1919 23 TYR CD1 C 133.538 0.018 1 229 1919 23 TYR CD2 C 133.538 0.018 1 230 1919 23 TYR CE1 C 118.502 0.016 1 231 1919 23 TYR CE2 C 118.502 0.016 1 232 1919 23 TYR H H 7.881 0.003 1 233 1919 23 TYR HA H 4.299 0.005 1 234 1919 23 TYR HB2 H 3.247 0.004 2 235 1919 23 TYR HB3 H 3.389 0.008 2 236 1919 23 TYR HD1 H 7.040 0.001 1 237 1919 23 TYR HD2 H 7.040 0.001 1 238 1919 23 TYR HE1 H 6.984 0.001 1 239 1919 23 TYR HE2 H 6.984 0.001 1 240 1919 23 TYR N N 123.132 0.028 1 241 1920 24 LEU C C 180.033 0.016 1 242 1920 24 LEU CA C 57.458 0.078 1 243 1920 24 LEU CB C 42.144 0.062 1 244 1920 24 LEU CD1 C 22.391 0.030 2 245 1920 24 LEU CD2 C 25.470 0.047 2 246 1920 24 LEU CG C 26.060 0.025 1 247 1920 24 LEU H H 8.441 0.002 1 248 1920 24 LEU HA H 3.529 0.003 1 249 1920 24 LEU HB2 H 1.221 0.006 2 250 1920 24 LEU HB3 H 1.667 0.004 2 251 1920 24 LEU HD1 H 0.771 0.006 2 252 1920 24 LEU HD2 H 0.780 0.003 2 253 1920 24 LEU HG H 1.210 0.005 1 254 1920 24 LEU N N 120.413 0.013 1 255 1921 25 LEU C C 179.162 0.005 1 256 1921 25 LEU CA C 57.235 0.089 1 257 1921 25 LEU CB C 41.936 0.034 1 258 1921 25 LEU CD1 C 23.724 0.020 2 259 1921 25 LEU CD2 C 24.804 0.021 2 260 1921 25 LEU CG C 26.966 0.060 1 261 1921 25 LEU H H 7.496 0.003 1 262 1921 25 LEU HA H 4.030 0.003 1 263 1921 25 LEU HB2 H 1.633 0.003 2 264 1921 25 LEU HB3 H 1.775 0.004 2 265 1921 25 LEU HD1 H 0.853 0.001 2 266 1921 25 LEU HD2 H 0.894 0.002 2 267 1921 25 LEU HG H 1.742 0.004 1 268 1921 25 LEU N N 118.616 0.028 1 269 1922 26 LYS C C 178.082 0.000 1 270 1922 26 LYS CA C 58.163 0.067 1 271 1922 26 LYS CB C 32.403 0.040 1 272 1922 26 LYS CD C 29.474 0.042 1 273 1922 26 LYS CE C 42.174 0.000 1 274 1922 26 LYS CG C 24.909 0.121 1 275 1922 26 LYS H H 7.616 0.003 1 276 1922 26 LYS HA H 4.051 0.003 1 277 1922 26 LYS HB2 H 1.880 0.003 1 278 1922 26 LYS HD2 H 1.714 0.002 1 279 1922 26 LYS HE2 H 3.000 0.001 1 280 1922 26 LYS HG2 H 1.433 0.002 2 281 1922 26 LYS HG3 H 1.574 0.007 2 282 1922 26 LYS N N 118.783 0.032 1 283 1923 27 GLN C C 177.010 0.014 1 284 1923 27 GLN CA C 56.439 0.063 1 285 1923 27 GLN CB C 29.023 0.087 1 286 1923 27 GLN CG C 33.335 0.029 1 287 1923 27 GLN H H 7.734 0.002 1 288 1923 27 GLN HA H 4.051 0.003 1 289 1923 27 GLN HB2 H 1.819 0.001 1 290 1923 27 GLN HG2 H 2.063 0.004 1 291 1923 27 GLN N N 116.972 0.024 1 292 1924 28 LYS C C 176.948 0.016 1 293 1924 28 LYS CA C 56.937 0.087 1 294 1924 28 LYS CB C 32.667 0.068 1 295 1924 28 LYS CD C 28.978 0.034 1 296 1924 28 LYS CE C 41.975 0.096 1 297 1924 28 LYS CG C 24.784 0.054 1 298 1924 28 LYS H H 7.740 0.003 1 299 1924 28 LYS HA H 4.175 0.005 1 300 1924 28 LYS HB2 H 1.795 0.002 2 301 1924 28 LYS HB3 H 1.854 0.003 2 302 1924 28 LYS HD2 H 1.636 0.001 1 303 1924 28 LYS HE2 H 2.929 0.002 1 304 1924 28 LYS HG2 H 1.399 0.003 2 305 1924 28 LYS HG3 H 1.491 0.002 2 306 1924 28 LYS N N 119.342 0.022 1 307 1925 29 VAL C C 175.876 0.014 1 308 1925 29 VAL CA C 62.432 0.079 1 309 1925 29 VAL CB C 32.366 0.062 1 310 1925 29 VAL CG1 C 21.141 0.027 2 311 1925 29 VAL CG2 C 20.652 0.039 2 312 1925 29 VAL H H 7.643 0.002 1 313 1925 29 VAL HA H 4.056 0.003 1 314 1925 29 VAL HB H 2.109 0.002 1 315 1925 29 VAL HG1 H 0.914 0.005 2 316 1925 29 VAL HG2 H 0.942 0.001 2 317 1925 29 VAL N N 118.304 0.010 1 318 1926 30 LYS C C 175.436 0.017 1 319 1926 30 LYS CA C 56.275 0.080 1 320 1926 30 LYS CB C 32.969 0.061 1 321 1926 30 LYS CD C 29.021 0.029 1 322 1926 30 LYS CE C 42.149 0.000 1 323 1926 30 LYS CG C 24.545 0.061 1 324 1926 30 LYS H H 8.051 0.002 1 325 1926 30 LYS HA H 4.296 0.003 1 326 1926 30 LYS HB2 H 1.750 0.003 2 327 1926 30 LYS HB3 H 1.842 0.003 2 328 1926 30 LYS HD2 H 1.667 0.002 1 329 1926 30 LYS HE2 H 2.978 0.004 1 330 1926 30 LYS HG2 H 1.422 0.003 2 331 1926 30 LYS HG3 H 1.445 0.001 2 332 1926 30 LYS N N 125.120 0.006 1 333 1927 31 LYS CA C 57.717 0.000 1 334 1927 31 LYS CB C 33.804 0.000 1 335 1927 31 LYS H H 7.918 0.002 1 336 1927 31 LYS N N 128.570 0.007 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details 'These assignments are for a minor conformer of residues 78 through 81 in calmodulin.' loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 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 'Calmodulin, minor conformer' _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 78 ASP H H 8.603 0.002 1 2 78 78 ASP C C 176.229 0.000 1 3 78 78 ASP CA C 54.685 0.000 1 4 78 78 ASP CB C 41.100 0.004 1 5 78 78 ASP N N 122.441 0.008 1 6 79 79 THR H H 7.999 0.002 1 7 79 79 THR C C 174.140 0.000 1 8 79 79 THR CA C 61.942 0.068 1 9 79 79 THR CB C 69.910 0.019 1 10 79 79 THR N N 113.332 0.014 1 11 80 80 ASP H H 8.221 0.002 1 12 80 80 ASP C C 176.148 0.000 1 13 80 80 ASP CA C 54.746 0.000 1 14 80 80 ASP CB C 41.560 0.000 1 15 80 80 ASP N N 122.524 0.056 1 16 81 81 SER H H 8.475 0.001 1 17 81 81 SER CA C 58.711 0.000 1 18 81 81 SER CB C 64.317 0.000 1 19 81 81 SER N N 116.818 0.016 1 stop_ save_ save_assigned_chem_shift_list_4 _Saveframe_category assigned_chemical_shifts _Details ; These assignments are for a minor conformer of residues 1903 through 1906 and residue 1909 in the Voltage-gated sodium channel IQ motif peptide. ; loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 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 'NaV1.2 IQ motif peptide, minor conformer' _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 1903 7 LYS H H 8.215 0.001 1 2 1903 7 LYS C C 178.067 0.000 1 3 1903 7 LYS CA C 58.158 0.077 1 4 1903 7 LYS CB C 32.369 0.037 1 5 1903 7 LYS N N 120.922 0.024 1 6 1904 8 GLN H H 8.252 0.002 1 7 1904 8 GLN C C 178.977 0.000 1 8 1904 8 GLN CA C 58.334 0.042 1 9 1904 8 GLN CB C 28.601 0.099 1 10 1904 8 GLN N N 119.434 0.031 1 11 1905 9 GLU H H 8.724 0.005 1 12 1905 9 GLU C C 177.572 0.000 1 13 1905 9 GLU CA C 60.335 0.044 1 14 1905 9 GLU CB C 29.108 0.063 1 15 1905 9 GLU N N 120.909 0.028 1 16 1906 10 GLU H H 7.990 0.002 1 17 1906 10 GLU CA C 60.475 0.000 1 18 1906 10 GLU CB C 29.937 0.000 1 19 1906 10 GLU N N 119.254 0.022 1 20 1909 13 ALA H H 8.397 0.003 1 21 1909 13 ALA CA C 56.210 0.000 1 22 1909 13 ALA CB C 17.684 0.000 1 23 1909 13 ALA N N 123.391 0.006 1 stop_ save_