data_7032 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure, Dynamics and Binding Properties of the Kringle IV Type 8 module of apolipoprotein(a) ; _BMRB_accession_number 7032 _BMRB_flat_file_name bmr7032.str _Entry_type original _Submission_date 2006-03-24 _Accession_date 2006-03-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chitayat Seth . . 2 Kanelis Voula . . 3 Koschinsky Marlys L. . 4 Smith Steven P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 563 "13C chemical shifts" 389 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-09-24 original author . stop_ _Original_release_date 2007-09-24 save_ ############################# # Citation for this entry # ############################# save_BMRB_Chemical_Shifts_for_KIV8 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear magnetic resonance (NMR) solution structure, dynamics, and binding properties of the kringle IV type 8 module of apolipoprotein(a) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17263558 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chitayat Seth . . 2 Kanelis Voula . . 3 Koschinsky Marlys L. . 4 Smith Steven P. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1732 _Page_last 1742 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KIV8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KIV8 $KIV8 stop_ _System_molecular_weight 14000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KIV8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIV8 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; IEGRHMAPTENSTGVQDCYR GDGQSYRGTLSTTITGRTCQ SWSSMTPHWHRRIPLYYPNA GLTRNYCRNPDAEIRPWCYT MDPSVRWEYCNLTRCPVTES SV ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 GLU 3 GLY 4 ARG 5 HIS 6 MET 7 ALA 8 PRO 9 THR 10 GLU 11 ASN 12 SER 13 THR 14 GLY 15 VAL 16 GLN 17 ASP 18 CYS 19 TYR 20 ARG 21 GLY 22 ASP 23 GLY 24 GLN 25 SER 26 TYR 27 ARG 28 GLY 29 THR 30 LEU 31 SER 32 THR 33 THR 34 ILE 35 THR 36 GLY 37 ARG 38 THR 39 CYS 40 GLN 41 SER 42 TRP 43 SER 44 SER 45 MET 46 THR 47 PRO 48 HIS 49 TRP 50 HIS 51 ARG 52 ARG 53 ILE 54 PRO 55 LEU 56 TYR 57 TYR 58 PRO 59 ASN 60 ALA 61 GLY 62 LEU 63 THR 64 ARG 65 ASN 66 TYR 67 CYS 68 ARG 69 ASN 70 PRO 71 ASP 72 ALA 73 GLU 74 ILE 75 ARG 76 PRO 77 TRP 78 CYS 79 TYR 80 THR 81 MET 82 ASP 83 PRO 84 SER 85 VAL 86 ARG 87 TRP 88 GLU 89 TYR 90 CYS 91 ASN 92 LEU 93 THR 94 ARG 95 CYS 96 PRO 97 VAL 98 THR 99 GLU 100 SER 101 SER 102 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2FEB "Nmr Solution Structure, Dynamics And Binding Properties Of The Kringle Iv Type 8 Module Of Apolipoprotein(A)" 100.00 102 100.00 100.00 1.43e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KIV8 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_type _Vector_name $KIV8 'recombinant technology' . . . BL21(DE3) pet_16b . 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 $KIV8 1 mM '[U-13C; U-15N]' Tris 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version 5.2.2 _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_C13_aromatic_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'C13 aromatic NOESY-HSQC' _Sample_label $sample_1 save_ save_C13_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'C13 NOESY-HSQC' _Sample_label $sample_1 save_ save_1H-15N-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _Sample_label $sample_1 save_ save_3D-HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCACB _Sample_label $sample_1 save_ save_3D-CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CBCACONH _Sample_label $sample_1 save_ save_3D-CCONH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CCONH-TOCSY _Sample_label $sample_1 save_ save_3D-HCCONH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HCCONH-TOCSY _Sample_label $sample_1 save_ save_N15-NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESY-HSQC _Sample_label $sample_1 save_ save_3D-HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCO _Sample_label $sample_1 save_ save_N15-TOCSY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name N15-TOCSY-HSQC _Sample_label $sample_1 save_ save_3D-HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHA _Sample_label $sample_1 save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_C13_aromatic_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'C13 aromatic NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_C13_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'C13 NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D-HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D-CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D-CCONH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CCONH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D-HCCONH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HCCONH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_N15-NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D-HNCO _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_N15-TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name N15-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D-HNHA _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '20mM Tris' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.01 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_kiv8_bmrb_submission _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name KIV8 _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 ILE H H 8.01 0.02 1 2 1 1 ILE HA H 4.06 0.02 1 3 1 1 ILE HB H 1.73 0.02 1 4 1 1 ILE HG12 H 1.04 0.02 1 5 1 1 ILE HG13 H 1.35 0.02 1 6 1 1 ILE HG2 H 0.80 0.02 1 7 1 1 ILE HD1 H 0.77 0.02 1 8 1 1 ILE C C 176.02 0.30 1 9 1 1 ILE CA C 60.74 0.30 1 10 1 1 ILE CB C 38.87 0.30 1 11 1 1 ILE CG1 C 27.23 0.30 1 12 1 1 ILE CG2 C 17.39 0.30 1 13 1 1 ILE CD1 C 12.89 0.30 1 14 1 1 ILE N N 123.32 0.30 1 15 2 2 GLU H H 8.54 0.02 1 16 2 2 GLU HA H 4.19 0.02 1 17 2 2 GLU HB2 H 1.92 0.02 2 18 2 2 GLU HB3 H 2.01 0.02 2 19 2 2 GLU HG2 H 2.25 0.02 1 20 2 2 GLU HG3 H 2.25 0.02 1 21 2 2 GLU CA C 56.98 0.30 1 22 2 2 GLU CB C 30.38 0.30 1 23 2 2 GLU CG C 36.32 0.30 1 24 2 2 GLU N N 125.23 0.30 1 25 3 3 GLY HA2 H 3.89 0.02 1 26 3 3 GLY HA3 H 3.89 0.02 1 27 3 3 GLY C C 174.15 0.30 1 28 3 3 GLY CA C 45.45 0.30 1 29 4 4 ARG H H 8.06 0.02 1 30 4 4 ARG HA H 4.27 0.02 1 31 4 4 ARG HB2 H 1.67 0.02 2 32 4 4 ARG HB3 H 1.74 0.02 2 33 4 4 ARG HG2 H 1.49 0.02 1 34 4 4 ARG HG3 H 1.49 0.02 1 35 4 4 ARG HD2 H 3.11 0.02 1 36 4 4 ARG HD3 H 3.11 0.02 1 37 4 4 ARG CA C 56.20 0.30 1 38 4 4 ARG CB C 30.96 0.30 1 39 4 4 ARG CG C 27.02 0.30 1 40 4 4 ARG CD C 43.49 0.30 1 41 4 4 ARG N N 120.25 0.30 1 42 5 5 HIS HA H 4.55 0.02 1 43 5 5 HIS HB2 H 3.02 0.02 1 44 5 5 HIS HB3 H 3.02 0.02 1 45 5 5 HIS C C 175.19 0.30 1 46 5 5 HIS CA C 56.31 0.30 1 47 5 5 HIS CB C 30.85 0.30 1 48 6 6 MET H H 8.16 0.02 1 49 6 6 MET HA H 4.42 0.02 1 50 6 6 MET HB2 H 2.38 0.02 2 51 6 6 MET HB3 H 2.47 0.02 2 52 6 6 MET HG2 H 1.88 0.02 2 53 6 6 MET HG3 H 1.99 0.02 2 54 6 6 MET C C 175.26 0.30 1 55 6 6 MET CA C 55.02 0.30 1 56 6 6 MET CB C 31.90 0.30 1 57 6 6 MET CG C 33.27 0.30 1 58 6 6 MET N N 121.99 0.30 1 59 7 7 ALA H H 8.28 0.02 1 60 7 7 ALA HA H 4.53 0.02 1 61 7 7 ALA HB H 1.34 0.02 1 62 7 7 ALA CA C 50.59 0.30 1 63 7 7 ALA CB C 18.36 0.30 1 64 7 7 ALA N N 126.66 0.30 1 65 8 8 PRO HA H 4.44 0.02 1 66 8 8 PRO HB2 H 1.92 0.02 2 67 8 8 PRO HB3 H 2.29 0.02 2 68 8 8 PRO HG2 H 2.01 0.02 1 69 8 8 PRO HG3 H 2.01 0.02 1 70 8 8 PRO HD2 H 3.65 0.02 2 71 8 8 PRO HD3 H 3.77 0.02 2 72 8 8 PRO C C 177.15 0.30 1 73 8 8 PRO CA C 62.62 0.30 1 74 8 8 PRO CB C 32.13 0.30 1 75 8 8 PRO CG C 27.43 0.30 1 76 8 8 PRO CD C 50.66 0.30 1 77 9 9 THR H H 8.18 0.02 1 78 9 9 THR HA H 4.30 0.02 1 79 9 9 THR HB H 4.21 0.02 1 80 9 9 THR HG2 H 1.18 0.02 1 81 9 9 THR C C 174.57 0.30 1 82 9 9 THR CA C 61.56 0.30 1 83 9 9 THR CB C 69.57 0.30 1 84 9 9 THR CG2 C 21.62 0.30 1 85 9 9 THR N N 113.74 0.30 1 86 10 10 GLU H H 8.34 0.02 1 87 10 10 GLU HA H 4.31 0.02 1 88 10 10 GLU HB2 H 1.91 0.02 2 89 10 10 GLU HB3 H 2.06 0.02 2 90 10 10 GLU HG2 H 2.24 0.02 1 91 10 10 GLU HG3 H 2.24 0.02 1 92 10 10 GLU C C 175.23 0.30 1 93 10 10 GLU CA C 56.51 0.30 1 94 10 10 GLU CB C 30.62 0.30 1 95 10 10 GLU CG C 36.36 0.30 1 96 10 10 GLU N N 123.09 0.30 1 97 11 11 ASN H H 8.10 0.02 1 98 11 11 ASN HA H 4.48 0.02 1 99 11 11 ASN HB2 H 2.68 0.02 2 100 11 11 ASN HB3 H 2.78 0.02 2 101 11 11 ASN HD21 H 6.90 0.02 2 102 11 11 ASN HD22 H 7.59 0.02 2 103 11 11 ASN C C 176.22 0.30 1 104 11 11 ASN CA C 54.89 0.30 1 105 11 11 ASN CB C 40.95 0.30 1 106 11 11 ASN N N 124.91 0.30 1 107 11 11 ASN ND2 N 112.94 0.30 1 108 12 12 SER H H 8.44 0.02 1 109 12 12 SER HA H 4.49 0.02 1 110 12 12 SER HB2 H 3.86 0.02 1 111 12 12 SER HB3 H 3.86 0.02 1 112 12 12 SER C C 175.06 0.30 1 113 12 12 SER CA C 58.66 0.30 1 114 12 12 SER CB C 63.92 0.30 1 115 12 12 SER N N 121.98 0.30 1 116 13 13 THR H H 8.22 0.02 1 117 13 13 THR HA H 4.33 0.02 1 118 13 13 THR HB H 4.26 0.02 1 119 13 13 THR HG2 H 1.18 0.02 1 120 13 13 THR C C 175.36 0.30 1 121 13 13 THR CA C 62.30 0.30 1 122 13 13 THR CB C 69.91 0.30 1 123 13 13 THR CG2 C 21.52 0.30 1 124 13 13 THR N N 114.96 0.30 1 125 14 14 GLY H H 8.34 0.02 1 126 14 14 GLY HA2 H 3.96 0.02 1 127 14 14 GLY HA3 H 3.96 0.02 1 128 14 14 GLY C C 174.13 0.30 1 129 14 14 GLY CA C 45.33 0.30 1 130 14 14 GLY N N 111.07 0.30 1 131 15 15 VAL H H 7.96 0.02 1 132 15 15 VAL HA H 4.08 0.02 1 133 15 15 VAL HB H 2.05 0.02 1 134 15 15 VAL HG1 H 0.90 0.02 2 135 15 15 VAL HG2 H 0.90 0.02 2 136 15 15 VAL C C 176.96 0.30 1 137 15 15 VAL CA C 62.09 0.30 1 138 15 15 VAL CB C 32.76 0.30 1 139 15 15 VAL CG1 C 20.87 0.30 1 140 15 15 VAL CG2 C 20.87 0.30 1 141 15 15 VAL N N 119.42 0.30 1 142 16 16 GLN H H 8.45 0.02 1 143 16 16 GLN HA H 4.39 0.02 1 144 16 16 GLN HB2 H 1.96 0.02 2 145 16 16 GLN HB3 H 2.11 0.02 2 146 16 16 GLN HG2 H 2.35 0.02 1 147 16 16 GLN HG3 H 2.35 0.02 1 148 16 16 GLN HE21 H 6.80 0.02 2 149 16 16 GLN HE22 H 7.47 0.02 2 150 16 16 GLN C C 175.45 0.30 1 151 16 16 GLN CA C 55.74 0.30 1 152 16 16 GLN CB C 29.66 0.30 1 153 16 16 GLN CG C 33.64 0.30 1 154 16 16 GLN N N 123.96 0.30 1 155 16 16 GLN NE2 N 112.46 0.30 1 156 17 17 ASP H H 8.46 0.02 1 157 17 17 ASP HA H 4.86 0.02 1 158 17 17 ASP HB2 H 2.67 0.02 2 159 17 17 ASP HB3 H 2.73 0.02 2 160 17 17 ASP C C 174.42 0.30 1 161 17 17 ASP CA C 54.20 0.30 1 162 17 17 ASP CB C 41.58 0.30 1 163 17 17 ASP N N 123.15 0.30 1 164 18 18 CYS H H 8.26 0.02 1 165 18 18 CYS HA H 5.24 0.02 1 166 18 18 CYS HB2 H 3.08 0.02 1 167 18 18 CYS HB3 H 3.08 0.02 1 168 18 18 CYS C C 171.81 0.30 1 169 18 18 CYS CA C 54.40 0.30 1 170 18 18 CYS CB C 44.18 0.30 1 171 18 18 CYS N N 116.27 0.30 1 172 19 19 TYR H H 8.39 0.02 1 173 19 19 TYR HA H 5.35 0.02 1 174 19 19 TYR HB2 H 2.47 0.02 2 175 19 19 TYR HB3 H 3.12 0.02 2 176 19 19 TYR HD1 H 6.53 0.02 3 177 19 19 TYR HE1 H 6.75 0.02 3 178 19 19 TYR C C 172.21 0.30 1 179 19 19 TYR CA C 54.63 0.30 1 180 19 19 TYR CB C 41.80 0.30 1 181 19 19 TYR CD1 C 133.45 0.30 3 182 19 19 TYR CE1 C 118.20 0.30 3 183 19 19 TYR N N 116.38 0.30 1 184 20 20 ARG H H 9.54 0.02 1 185 20 20 ARG HA H 4.68 0.02 1 186 20 20 ARG HB2 H 1.64 0.02 2 187 20 20 ARG HB3 H 1.78 0.02 2 188 20 20 ARG HG2 H 1.49 0.02 2 189 20 20 ARG HG3 H 1.61 0.02 2 190 20 20 ARG HD2 H 3.16 0.02 1 191 20 20 ARG HD3 H 3.16 0.02 1 192 20 20 ARG CA C 54.36 0.30 1 193 20 20 ARG CB C 32.26 0.30 1 194 20 20 ARG CG C 28.28 0.30 1 195 20 20 ARG CD C 43.20 0.30 1 196 20 20 ARG N N 123.31 0.30 1 197 21 21 GLY H H 10.14 0.02 1 198 21 21 GLY HA2 H 3.77 0.02 2 199 21 21 GLY HA3 H 4.11 0.02 2 200 21 21 GLY C C 174.44 0.30 1 201 21 21 GLY CA C 47.68 0.30 1 202 21 21 GLY N N 110.84 0.30 1 203 22 22 ASP H H 8.30 0.02 1 204 22 22 ASP HA H 4.81 0.02 1 205 22 22 ASP HB2 H 2.59 0.02 2 206 22 22 ASP HB3 H 3.30 0.02 2 207 22 22 ASP C C 178.21 0.30 1 208 22 22 ASP CA C 52.75 0.30 1 209 22 22 ASP CB C 40.03 0.30 1 210 22 22 ASP N N 125.84 0.30 1 211 23 23 GLY H H 9.20 0.02 1 212 23 23 GLY HA2 H 3.73 0.02 2 213 23 23 GLY HA3 H 4.09 0.02 2 214 23 23 GLY C C 176.87 0.30 1 215 23 23 GLY CA C 47.10 0.30 1 216 23 23 GLY N N 105.77 0.30 1 217 24 24 GLN H H 8.95 0.02 1 218 24 24 GLN HA H 4.20 0.02 1 219 24 24 GLN HB2 H 2.19 0.02 2 220 24 24 GLN HB3 H 2.31 0.02 2 221 24 24 GLN HG2 H 2.63 0.02 2 222 24 24 GLN HG3 H 2.71 0.02 2 223 24 24 GLN HE21 H 6.99 0.02 2 224 24 24 GLN HE22 H 8.86 0.02 2 225 24 24 GLN CA C 61.02 0.30 1 226 24 24 GLN CB C 26.39 0.30 1 227 24 24 GLN CG C 35.23 0.30 1 228 24 24 GLN N N 123.85 0.30 1 229 24 24 GLN NE2 N 115.53 0.30 1 230 25 25 SER HA H 4.39 0.02 1 231 25 25 SER HB2 H 3.91 0.02 2 232 25 25 SER HB3 H 4.16 0.02 2 233 25 25 SER C C 174.55 0.30 1 234 25 25 SER CA C 58.10 0.30 1 235 25 25 SER CB C 63.95 0.30 1 236 26 26 TYR H H 7.59 0.02 1 237 26 26 TYR HA H 4.43 0.02 1 238 26 26 TYR HB2 H 3.07 0.02 2 239 26 26 TYR HB3 H 3.23 0.02 2 240 26 26 TYR HD1 H 7.44 0.02 3 241 26 26 TYR HE1 H 7.14 0.02 3 242 26 26 TYR CA C 59.96 0.30 1 243 26 26 TYR CB C 38.42 0.30 1 244 26 26 TYR N N 124.27 0.30 1 245 27 27 ARG HA H 4.32 0.02 1 246 27 27 ARG HB2 H 1.46 0.02 2 247 27 27 ARG HB3 H 1.64 0.02 2 248 27 27 ARG HG2 H 2.05 0.02 1 249 27 27 ARG HG3 H 2.05 0.02 1 250 27 27 ARG HD2 H 3.11 0.02 2 251 27 27 ARG HD3 H 3.27 0.02 2 252 27 27 ARG C C 176.96 0.30 1 253 27 27 ARG CA C 52.77 0.30 1 254 27 27 ARG CB C 30.72 0.30 1 255 27 27 ARG CD C 42.14 0.30 1 256 28 28 GLY H H 8.42 0.02 1 257 28 28 GLY HA2 H 3.75 0.02 2 258 28 28 GLY HA3 H 4.20 0.02 2 259 28 28 GLY C C 174.41 0.30 1 260 28 28 GLY CA C 45.08 0.30 1 261 28 28 GLY N N 110.25 0.30 1 262 29 29 THR H H 8.42 0.02 1 263 29 29 THR HA H 3.30 0.02 1 264 29 29 THR HB H 4.20 0.02 1 265 29 29 THR HG2 H 0.69 0.02 1 266 29 29 THR C C 173.83 0.30 1 267 29 29 THR CA C 59.97 0.30 1 268 29 29 THR CB C 68.07 0.30 1 269 29 29 THR CG2 C 20.84 0.30 1 270 29 29 THR N N 106.23 0.30 1 271 30 30 LEU H H 7.46 0.02 1 272 30 30 LEU HA H 4.26 0.02 1 273 30 30 LEU HB2 H 1.83 0.02 1 274 30 30 LEU HB3 H 1.83 0.02 1 275 30 30 LEU HG H 1.99 0.02 1 276 30 30 LEU HD1 H 1.14 0.02 2 277 30 30 LEU HD2 H 0.98 0.02 2 278 30 30 LEU C C 177.81 0.30 1 279 30 30 LEU CA C 57.01 0.30 1 280 30 30 LEU CB C 42.14 0.30 1 281 30 30 LEU CG C 27.77 0.30 1 282 30 30 LEU CD1 C 23.95 0.30 1 283 30 30 LEU CD2 C 22.76 0.30 1 284 30 30 LEU N N 125.13 0.30 1 285 31 31 SER H H 8.81 0.02 1 286 31 31 SER HA H 5.15 0.02 1 287 31 31 SER HB2 H 3.59 0.02 2 288 31 31 SER HB3 H 4.36 0.02 2 289 31 31 SER C C 173.55 0.30 1 290 31 31 SER CA C 58.08 0.30 1 291 31 31 SER CB C 64.21 0.30 1 292 31 31 SER N N 118.55 0.30 1 293 32 32 THR H H 7.03 0.02 1 294 32 32 THR HA H 5.41 0.02 1 295 32 32 THR HB H 3.88 0.02 1 296 32 32 THR HG1 H 7.09 0.02 1 297 32 32 THR HG2 H 1.29 0.02 1 298 32 32 THR C C 174.59 0.30 1 299 32 32 THR CA C 59.72 0.30 1 300 32 32 THR CB C 72.18 0.30 1 301 32 32 THR CG2 C 22.20 0.30 1 302 32 32 THR N N 113.94 0.30 1 303 33 33 THR H H 9.15 0.02 1 304 33 33 THR HA H 4.64 0.02 1 305 33 33 THR HB H 4.43 0.02 1 306 33 33 THR HG1 H 6.37 0.02 1 307 33 33 THR HG2 H 1.10 0.02 1 308 33 33 THR C C 178.06 0.30 1 309 33 33 THR CA C 60.76 0.30 1 310 33 33 THR CB C 71.66 0.30 1 311 33 33 THR CG2 C 21.93 0.30 1 312 33 33 THR N N 114.30 0.30 1 313 34 34 ILE H H 8.49 0.02 1 314 34 34 ILE HA H 3.94 0.02 1 315 34 34 ILE HB H 1.78 0.02 1 316 34 34 ILE HG12 H 1.29 0.02 1 317 34 34 ILE HG13 H 1.44 0.02 1 318 34 34 ILE HG2 H 0.95 0.02 1 319 34 34 ILE HD1 H 0.95 0.02 1 320 34 34 ILE C C 176.29 0.30 1 321 34 34 ILE CA C 63.95 0.30 1 322 34 34 ILE CB C 39.14 0.30 1 323 34 34 ILE CG1 C 27.74 0.30 1 324 34 34 ILE CG2 C 18.61 0.30 1 325 34 34 ILE CD1 C 14.76 0.30 1 326 34 34 ILE N N 116.71 0.30 1 327 35 35 THR H H 7.51 0.02 1 328 35 35 THR HA H 4.47 0.02 1 329 35 35 THR HB H 4.40 0.02 1 330 35 35 THR HG1 H 6.37 0.02 1 331 35 35 THR HG2 H 1.17 0.02 1 332 35 35 THR C C 175.59 0.30 1 333 35 35 THR CA C 61.56 0.30 1 334 35 35 THR CB C 68.50 0.30 1 335 35 35 THR CG2 C 21.93 0.30 1 336 35 35 THR N N 109.48 0.30 1 337 36 36 GLY H H 8.10 0.02 1 338 36 36 GLY HA2 H 3.58 0.02 2 339 36 36 GLY HA3 H 4.22 0.02 2 340 36 36 GLY C C 175.09 0.30 1 341 36 36 GLY CA C 45.12 0.30 1 342 36 36 GLY N N 110.51 0.30 1 343 37 37 ARG H H 7.51 0.02 1 344 37 37 ARG HA H 4.30 0.02 1 345 37 37 ARG HB2 H 1.67 0.02 2 346 37 37 ARG HB3 H 1.75 0.02 2 347 37 37 ARG HG2 H 1.46 0.02 2 348 37 37 ARG HG3 H 1.78 0.02 2 349 37 37 ARG HD2 H 2.93 0.02 2 350 37 37 ARG HD3 H 3.40 0.02 2 351 37 37 ARG HE H 8.27 0.02 1 352 37 37 ARG C C 175.42 0.30 1 353 37 37 ARG CA C 55.95 0.30 1 354 37 37 ARG CB C 30.64 0.30 1 355 37 37 ARG CG C 29.32 0.30 1 356 37 37 ARG CD C 42.41 0.30 1 357 37 37 ARG N N 120.42 0.30 1 358 37 37 ARG NE N 117.74 0.30 1 359 38 38 THR H H 8.89 0.02 1 360 38 38 THR HA H 4.48 0.02 1 361 38 38 THR HB H 3.86 0.02 1 362 38 38 THR HG2 H 1.38 0.02 1 363 38 38 THR C C 174.08 0.30 1 364 38 38 THR CA C 62.88 0.30 1 365 38 38 THR CB C 69.79 0.30 1 366 38 38 THR CG2 C 22.20 0.30 1 367 38 38 THR N N 119.18 0.30 1 368 39 39 CYS H H 8.19 0.02 1 369 39 39 CYS HA H 4.79 0.02 1 370 39 39 CYS HB2 H 2.71 0.02 2 371 39 39 CYS HB3 H 3.02 0.02 2 372 39 39 CYS C C 176.31 0.30 1 373 39 39 CYS CA C 54.76 0.30 1 374 39 39 CYS CB C 37.79 0.30 1 375 39 39 CYS N N 125.07 0.30 1 376 40 40 GLN H H 9.57 0.02 1 377 40 40 GLN HA H 4.14 0.02 1 378 40 40 GLN HB2 H 1.15 0.02 2 379 40 40 GLN HB3 H 1.75 0.02 2 380 40 40 GLN HG2 H 2.33 0.02 2 381 40 40 GLN HG3 H 2.43 0.02 2 382 40 40 GLN HE21 H 6.20 0.02 2 383 40 40 GLN HE22 H 7.64 0.02 2 384 40 40 GLN C C 176.17 0.30 1 385 40 40 GLN CA C 55.27 0.30 1 386 40 40 GLN CB C 30.45 0.30 1 387 40 40 GLN CG C 32.85 0.30 1 388 40 40 GLN N N 128.30 0.30 1 389 40 40 GLN NE2 N 110.72 0.30 1 390 41 41 SER H H 8.67 0.02 1 391 41 41 SER HA H 4.17 0.02 1 392 41 41 SER HB2 H 3.75 0.02 1 393 41 41 SER HB3 H 3.75 0.02 1 394 41 41 SER C C 175.71 0.30 1 395 41 41 SER CA C 59.41 0.30 1 396 41 41 SER CB C 62.75 0.30 1 397 41 41 SER N N 122.21 0.30 1 398 42 42 TRP H H 7.64 0.02 1 399 42 42 TRP HA H 4.17 0.02 1 400 42 42 TRP HB2 H 2.83 0.02 2 401 42 42 TRP HB3 H 3.78 0.02 2 402 42 42 TRP HD1 H 7.08 0.02 1 403 42 42 TRP HE1 H 11.60 0.02 1 404 42 42 TRP HZ2 H 7.23 0.02 4 405 42 42 TRP HH2 H 7.41 0.02 1 406 42 42 TRP C C 176.19 0.30 1 407 42 42 TRP CA C 59.43 0.30 1 408 42 42 TRP CB C 29.32 0.30 1 409 42 42 TRP CD1 C 127.04 0.30 1 410 42 42 TRP N N 126.17 0.30 1 411 42 42 TRP NE1 N 131.53 0.30 1 412 43 43 SER H H 8.36 0.02 1 413 43 43 SER HA H 4.30 0.02 1 414 43 43 SER HB2 H 3.85 0.02 2 415 43 43 SER HB3 H 3.92 0.02 2 416 43 43 SER C C 175.09 0.30 1 417 43 43 SER CA C 58.88 0.30 1 418 43 43 SER CB C 63.18 0.30 1 419 43 43 SER N N 105.84 0.30 1 420 44 44 SER H H 7.76 0.02 1 421 44 44 SER HA H 4.50 0.02 1 422 44 44 SER HB2 H 3.86 0.02 2 423 44 44 SER HB3 H 4.08 0.02 2 424 44 44 SER C C 173.92 0.30 1 425 44 44 SER CA C 56.49 0.30 1 426 44 44 SER CB C 64.48 0.30 1 427 44 44 SER N N 116.72 0.30 1 428 45 45 MET H H 8.30 0.02 1 429 45 45 MET HA H 5.03 0.02 1 430 45 45 MET HB2 H 1.78 0.02 2 431 45 45 MET HB3 H 2.26 0.02 2 432 45 45 MET HG2 H 1.86 0.02 2 433 45 45 MET HG3 H 2.79 0.02 2 434 45 45 MET HE H 1.07 0.02 1 435 45 45 MET C C 174.70 0.30 1 436 45 45 MET CA C 52.63 0.30 1 437 45 45 MET CB C 34.48 0.30 1 438 45 45 MET CG C 32.60 0.30 1 439 45 45 MET CE C 20.34 0.30 1 440 45 45 MET N N 121.94 0.30 1 441 46 46 THR H H 7.76 0.02 1 442 46 46 THR HA H 4.45 0.02 1 443 46 46 THR HB H 3.80 0.02 1 444 46 46 THR HG2 H 1.06 0.02 1 445 46 46 THR CA C 57.55 0.30 1 446 46 46 THR CB C 70.85 0.30 1 447 46 46 THR CG2 C 20.74 0.30 1 448 46 46 THR N N 113.17 0.30 1 449 47 47 PRO HA H 4.46 0.02 1 450 47 47 PRO HB2 H 1.04 0.02 2 451 47 47 PRO HB3 H 2.15 0.02 2 452 47 47 PRO HG2 H 1.49 0.02 2 453 47 47 PRO HG3 H 1.60 0.02 2 454 47 47 PRO HD2 H 3.36 0.02 2 455 47 47 PRO HD3 H 4.12 0.02 2 456 47 47 PRO C C 176.92 0.30 1 457 47 47 PRO CA C 63.95 0.30 1 458 47 47 PRO CB C 34.25 0.30 1 459 47 47 PRO CG C 24.59 0.30 1 460 47 47 PRO CD C 50.93 0.30 1 461 48 48 HIS H H 8.74 0.02 1 462 48 48 HIS HA H 4.85 0.02 1 463 48 48 HIS HB2 H 2.71 0.02 2 464 48 48 HIS HB3 H 3.00 0.02 2 465 48 48 HIS HE1 H 8.29 0.02 1 466 48 48 HIS C C 173.69 0.30 1 467 48 48 HIS CA C 55.90 0.30 1 468 48 48 HIS CB C 31.36 0.30 1 469 48 48 HIS N N 122.85 0.30 1 470 49 49 TRP H H 8.95 0.02 1 471 49 49 TRP HA H 4.39 0.02 1 472 49 49 TRP HB2 H 3.28 0.02 1 473 49 49 TRP HB3 H 3.28 0.02 1 474 49 49 TRP HD1 H 7.20 0.02 1 475 49 49 TRP HE1 H 10.06 0.02 1 476 49 49 TRP HE3 H 7.48 0.02 4 477 49 49 TRP HZ3 H 7.56 0.02 4 478 49 49 TRP HH2 H 7.10 0.02 1 479 49 49 TRP C C 176.34 0.30 1 480 49 49 TRP CA C 58.63 0.30 1 481 49 49 TRP CB C 29.50 0.30 1 482 49 49 TRP CD1 C 127.59 0.30 1 483 49 49 TRP N N 126.36 0.30 1 484 49 49 TRP NE1 N 129.28 0.30 1 485 50 50 HIS H H 7.07 0.02 1 486 50 50 HIS HA H 4.38 0.02 1 487 50 50 HIS HB2 H 2.25 0.02 2 488 50 50 HIS HB3 H 3.10 0.02 2 489 50 50 HIS HD1 H 7.82 0.02 1 490 50 50 HIS HE1 H 8.43 0.02 1 491 50 50 HIS C C 172.84 0.30 1 492 50 50 HIS CA C 55.43 0.30 1 493 50 50 HIS CB C 33.60 0.30 1 494 50 50 HIS N N 127.50 0.30 1 495 51 51 ARG H H 8.62 0.02 1 496 51 51 ARG HA H 4.33 0.02 1 497 51 51 ARG HB2 H 1.74 0.02 2 498 51 51 ARG HB3 H 2.16 0.02 2 499 51 51 ARG HG2 H 1.29 0.02 2 500 51 51 ARG HG3 H 1.75 0.02 2 501 51 51 ARG HD2 H 3.12 0.02 2 502 51 51 ARG HD3 H 3.35 0.02 2 503 51 51 ARG CA C 55.12 0.30 1 504 51 51 ARG CB C 32.44 0.30 1 505 51 51 ARG CG C 25.70 0.30 1 506 51 51 ARG CD C 44.82 0.30 1 507 51 51 ARG N N 116.82 0.30 1 508 52 52 ARG C C 173.15 0.30 1 509 52 52 ARG CA C 55.38 0.30 1 510 52 52 ARG CB C 28.14 0.30 1 511 53 53 ILE H H 6.84 0.02 1 512 53 53 ILE HA H 5.00 0.02 1 513 53 53 ILE HB H 1.97 0.02 1 514 53 53 ILE HG12 H 0.84 0.02 1 515 53 53 ILE HG13 H 1.08 0.02 1 516 53 53 ILE HG2 H 0.75 0.02 1 517 53 53 ILE HD1 H 0.67 0.02 1 518 53 53 ILE CA C 57.29 0.30 1 519 53 53 ILE CB C 38.42 0.30 1 520 53 53 ILE CG1 C 26.74 0.30 1 521 53 53 ILE CG2 C 19.28 0.30 1 522 53 53 ILE CD1 C 13.17 0.30 1 523 53 53 ILE N N 106.56 0.30 1 524 54 54 PRO HA H 4.01 0.02 1 525 54 54 PRO HB2 H 1.86 0.02 2 526 54 54 PRO HB3 H 2.39 0.02 2 527 54 54 PRO HG2 H 2.15 0.02 1 528 54 54 PRO HG3 H 2.15 0.02 1 529 54 54 PRO HD2 H 3.64 0.02 2 530 54 54 PRO HD3 H 3.84 0.02 2 531 54 54 PRO C C 177.33 0.30 1 532 54 54 PRO CA C 65.51 0.30 1 533 54 54 PRO CB C 31.76 0.30 1 534 54 54 PRO CG C 27.50 0.30 1 535 54 54 PRO CD C 50.66 0.30 1 536 55 55 LEU H H 7.51 0.02 1 537 55 55 LEU HA H 3.81 0.02 1 538 55 55 LEU HB2 H 0.80 0.02 2 539 55 55 LEU HB3 H 1.32 0.02 2 540 55 55 LEU HG H 1.01 0.02 1 541 55 55 LEU HD1 H 0.59 0.02 2 542 55 55 LEU HD2 H 0.76 0.02 2 543 55 55 LEU C C 177.52 0.30 1 544 55 55 LEU CA C 57.54 0.30 1 545 55 55 LEU CB C 42.95 0.30 1 546 55 55 LEU CG C 26.48 0.30 1 547 55 55 LEU CD1 C 25.38 0.30 1 548 55 55 LEU CD2 C 23.21 0.30 1 549 55 55 LEU N N 114.46 0.30 1 550 56 56 TYR H H 7.01 0.02 1 551 56 56 TYR HA H 4.63 0.02 1 552 56 56 TYR HB2 H 2.87 0.02 2 553 56 56 TYR HB3 H 3.05 0.02 2 554 56 56 TYR HD1 H 7.23 0.02 3 555 56 56 TYR HE1 H 6.78 0.02 3 556 56 56 TYR C C 175.04 0.30 1 557 56 56 TYR CA C 56.50 0.30 1 558 56 56 TYR CB C 39.46 0.30 1 559 56 56 TYR CD1 C 132.37 0.30 3 560 56 56 TYR CE1 C 118.23 0.30 3 561 56 56 TYR N N 112.75 0.30 1 562 57 57 TYR H H 7.55 0.02 1 563 57 57 TYR HA H 4.90 0.02 1 564 57 57 TYR HB2 H 2.47 0.02 2 565 57 57 TYR HB3 H 2.84 0.02 2 566 57 57 TYR HD1 H 7.23 0.02 3 567 57 57 TYR HE1 H 7.05 0.02 3 568 57 57 TYR CA C 56.13 0.30 1 569 57 57 TYR CB C 38.79 0.30 1 570 57 57 TYR CD1 C 133.73 0.30 3 571 57 57 TYR CE1 C 117.95 0.30 3 572 57 57 TYR N N 117.31 0.30 1 573 58 58 PRO HA H 4.41 0.02 1 574 58 58 PRO HB2 H 1.90 0.02 2 575 58 58 PRO HB3 H 2.30 0.02 2 576 58 58 PRO HG2 H 1.80 0.02 2 577 58 58 PRO HG3 H 2.00 0.02 2 578 58 58 PRO HD2 H 3.20 0.02 2 579 58 58 PRO HD3 H 3.51 0.02 2 580 58 58 PRO C C 177.94 0.30 1 581 58 58 PRO CA C 64.74 0.30 1 582 58 58 PRO CB C 32.10 0.30 1 583 58 58 PRO CG C 27.08 0.30 1 584 58 58 PRO CD C 50.42 0.30 1 585 59 59 ASN H H 8.78 0.02 1 586 59 59 ASN HA H 5.01 0.02 1 587 59 59 ASN HB2 H 2.64 0.02 2 588 59 59 ASN HB3 H 2.98 0.02 2 589 59 59 ASN HD21 H 7.00 0.02 2 590 59 59 ASN HD22 H 7.63 0.02 2 591 59 59 ASN C C 174.96 0.30 1 592 59 59 ASN CA C 52.63 0.30 1 593 59 59 ASN CB C 38.99 0.30 1 594 59 59 ASN N N 116.42 0.30 1 595 59 59 ASN ND2 N 113.97 0.30 1 596 60 60 ALA H H 7.05 0.02 1 597 60 60 ALA HA H 4.46 0.02 1 598 60 60 ALA HB H 1.33 0.02 1 599 60 60 ALA C C 176.83 0.30 1 600 60 60 ALA CA C 52.00 0.30 1 601 60 60 ALA CB C 21.18 0.30 1 602 60 60 ALA N N 119.36 0.30 1 603 61 61 GLY H H 8.21 0.02 1 604 61 61 GLY HA2 H 3.48 0.02 2 605 61 61 GLY HA3 H 3.77 0.02 2 606 61 61 GLY C C 176.06 0.30 1 607 61 61 GLY CA C 47.22 0.30 1 608 61 61 GLY N N 108.42 0.30 1 609 62 62 LEU H H 8.73 0.02 1 610 62 62 LEU HA H 3.36 0.02 1 611 62 62 LEU HB2 H 0.50 0.02 2 612 62 62 LEU HB3 H 1.63 0.02 2 613 62 62 LEU HG H 1.03 0.02 1 614 62 62 LEU HD1 H 0.17 0.02 2 615 62 62 LEU HD2 H -1.12 0.02 2 616 62 62 LEU C C 174.95 0.30 1 617 62 62 LEU CA C 54.38 0.30 1 618 62 62 LEU CB C 37.89 0.30 1 619 62 62 LEU CG C 25.12 0.30 1 620 62 62 LEU CD1 C 25.66 0.30 1 621 62 62 LEU CD2 C 19.03 0.30 1 622 62 62 LEU N N 120.17 0.30 1 623 63 63 THR H H 7.58 0.02 1 624 63 63 THR HA H 4.36 0.02 1 625 63 63 THR HB H 3.93 0.02 1 626 63 63 THR HG2 H 1.17 0.02 1 627 63 63 THR C C 171.29 0.30 1 628 63 63 THR CA C 60.04 0.30 1 629 63 63 THR CB C 70.60 0.30 1 630 63 63 THR CG2 C 21.80 0.30 1 631 63 63 THR N N 121.61 0.30 1 632 64 64 ARG H H 8.86 0.02 1 633 64 64 ARG HA H 3.72 0.02 1 634 64 64 ARG HB2 H 0.73 0.02 2 635 64 64 ARG HB3 H 1.23 0.02 2 636 64 64 ARG HG2 H 1.50 0.02 2 637 64 64 ARG HG3 H 1.57 0.02 2 638 64 64 ARG HD2 H 3.11 0.02 1 639 64 64 ARG HD3 H 3.11 0.02 1 640 64 64 ARG C C 173.28 0.30 1 641 64 64 ARG CA C 56.94 0.30 1 642 64 64 ARG CB C 27.30 0.30 1 643 64 64 ARG CG C 27.53 0.30 1 644 64 64 ARG CD C 42.94 0.30 1 645 64 64 ARG N N 120.39 0.30 1 646 65 65 ASN H H 7.70 0.02 1 647 65 65 ASN HA H 4.60 0.02 1 648 65 65 ASN HB2 H 2.09 0.02 2 649 65 65 ASN HB3 H 2.41 0.02 2 650 65 65 ASN HD21 H 7.02 0.02 2 651 65 65 ASN HD22 H 7.63 0.02 2 652 65 65 ASN C C 172.56 0.30 1 653 65 65 ASN CA C 51.17 0.30 1 654 65 65 ASN CB C 37.27 0.30 1 655 65 65 ASN N N 123.02 0.30 1 656 65 65 ASN ND2 N 109.29 0.30 1 657 66 66 TYR H H 7.28 0.02 1 658 66 66 TYR HA H 4.88 0.02 1 659 66 66 TYR HB2 H 2.80 0.02 2 660 66 66 TYR HB3 H 3.35 0.02 2 661 66 66 TYR HD1 H 6.92 0.02 3 662 66 66 TYR HE1 H 6.83 0.02 3 663 66 66 TYR C C 177.34 0.30 1 664 66 66 TYR CA C 54.89 0.30 1 665 66 66 TYR CB C 37.70 0.30 1 666 66 66 TYR CD1 C 132.64 0.30 3 667 66 66 TYR CE1 C 117.95 0.30 3 668 66 66 TYR N N 114.53 0.30 1 669 67 67 CYS H H 9.09 0.02 1 670 67 67 CYS HA H 4.36 0.02 1 671 67 67 CYS HB2 H 2.40 0.02 2 672 67 67 CYS HB3 H 3.35 0.02 2 673 67 67 CYS C C 175.05 0.30 1 674 67 67 CYS CA C 54.73 0.30 1 675 67 67 CYS CB C 38.28 0.30 1 676 67 67 CYS N N 118.95 0.30 1 677 68 68 ARG H H 8.89 0.02 1 678 68 68 ARG HA H 5.19 0.02 1 679 68 68 ARG HB2 H 1.15 0.02 2 680 68 68 ARG HB3 H 1.44 0.02 2 681 68 68 ARG HG2 H 1.16 0.02 2 682 68 68 ARG HG3 H 1.85 0.02 2 683 68 68 ARG HD2 H 3.21 0.02 2 684 68 68 ARG HD3 H 3.71 0.02 2 685 68 68 ARG HE H 8.24 0.02 1 686 68 68 ARG C C 173.83 0.30 1 687 68 68 ARG CA C 53.03 0.30 1 688 68 68 ARG CB C 36.30 0.30 1 689 68 68 ARG CG C 27.80 0.30 1 690 68 68 ARG CD C 42.41 0.30 1 691 68 68 ARG N N 124.42 0.30 1 692 68 68 ARG NE N 117.27 0.30 1 693 69 69 ASN H H 8.06 0.02 1 694 69 69 ASN HA H 5.18 0.02 1 695 69 69 ASN HB2 H 1.92 0.02 2 696 69 69 ASN HB3 H 2.40 0.02 2 697 69 69 ASN HD21 H 6.81 0.02 2 698 69 69 ASN HD22 H 7.00 0.02 2 699 69 69 ASN CA C 49.58 0.30 1 700 69 69 ASN CB C 38.42 0.30 1 701 69 69 ASN N N 111.17 0.30 1 702 69 69 ASN ND2 N 107.72 0.30 1 703 70 70 PRO HA H 4.25 0.02 1 704 70 70 PRO HB2 H 1.07 0.02 2 705 70 70 PRO HB3 H 1.25 0.02 2 706 70 70 PRO HG2 H 0.97 0.02 2 707 70 70 PRO HG3 H 1.47 0.02 2 708 70 70 PRO HD2 H 2.33 0.02 2 709 70 70 PRO HD3 H 3.43 0.02 2 710 70 70 PRO C C 175.45 0.30 1 711 70 70 PRO CA C 62.88 0.30 1 712 70 70 PRO CB C 31.25 0.30 1 713 70 70 PRO CG C 26.20 0.30 1 714 70 70 PRO CD C 48.78 0.30 1 715 71 71 ASP H H 8.72 0.02 1 716 71 71 ASP HA H 4.60 0.02 1 717 71 71 ASP HB2 H 2.13 0.02 2 718 71 71 ASP HB3 H 2.90 0.02 2 719 71 71 ASP C C 175.23 0.30 1 720 71 71 ASP CA C 53.27 0.30 1 721 71 71 ASP CB C 40.88 0.30 1 722 71 71 ASP N N 117.23 0.30 1 723 72 72 ALA H H 7.60 0.02 1 724 72 72 ALA HA H 3.75 0.02 1 725 72 72 ALA HB H 1.33 0.02 1 726 72 72 ALA C C 178.01 0.30 1 727 72 72 ALA CA C 53.84 0.30 1 728 72 72 ALA CB C 16.88 0.30 1 729 72 72 ALA N N 119.29 0.30 1 730 73 73 GLU H H 8.90 0.02 1 731 73 73 GLU HA H 4.20 0.02 1 732 73 73 GLU HB2 H 2.01 0.02 2 733 73 73 GLU HB3 H 2.42 0.02 2 734 73 73 GLU HG2 H 1.44 0.02 2 735 73 73 GLU HG3 H 2.02 0.02 2 736 73 73 GLU C C 178.32 0.30 1 737 73 73 GLU CA C 57.57 0.30 1 738 73 73 GLU CB C 31.92 0.30 1 739 73 73 GLU CG C 37.79 0.30 1 740 73 73 GLU N N 120.35 0.30 1 741 74 74 ILE H H 9.16 0.02 1 742 74 74 ILE HA H 4.02 0.02 1 743 74 74 ILE HB H 1.86 0.02 1 744 74 74 ILE HG12 H 1.30 0.02 1 745 74 74 ILE HG13 H 1.30 0.02 1 746 74 74 ILE HG2 H 0.93 0.02 1 747 74 74 ILE HD1 H 0.80 0.02 1 748 74 74 ILE C C 175.08 0.30 1 749 74 74 ILE CA C 64.56 0.30 1 750 74 74 ILE CB C 38.94 0.30 1 751 74 74 ILE CG1 C 27.30 0.30 1 752 74 74 ILE CG2 C 19.32 0.30 1 753 74 74 ILE CD1 C 13.69 0.30 1 754 74 74 ILE N N 114.83 0.30 1 755 75 75 ARG H H 7.48 0.02 1 756 75 75 ARG HA H 4.35 0.02 1 757 75 75 ARG HB2 H 1.23 0.02 2 758 75 75 ARG HB3 H 1.73 0.02 2 759 75 75 ARG HG2 H 0.93 0.02 2 760 75 75 ARG HG3 H 1.24 0.02 2 761 75 75 ARG HD2 H 2.60 0.02 2 762 75 75 ARG HD3 H 2.83 0.02 2 763 75 75 ARG CA C 54.10 0.30 1 764 75 75 ARG CB C 28.86 0.30 1 765 75 75 ARG CG C 25.41 0.30 1 766 75 75 ARG CD C 43.98 0.30 1 767 75 75 ARG N N 112.92 0.30 1 768 76 76 PRO HA H 4.21 0.02 1 769 76 76 PRO HB2 H 1.32 0.02 2 770 76 76 PRO HB3 H 1.69 0.02 2 771 76 76 PRO HG2 H 1.18 0.02 2 772 76 76 PRO HG3 H 1.60 0.02 2 773 76 76 PRO HD2 H 2.56 0.02 2 774 76 76 PRO HD3 H 2.66 0.02 2 775 76 76 PRO C C 174.97 0.30 1 776 76 76 PRO CA C 63.41 0.30 1 777 76 76 PRO CB C 32.54 0.30 1 778 76 76 PRO CG C 28.33 0.30 1 779 76 76 PRO CD C 49.58 0.30 1 780 77 77 TRP H H 9.46 0.02 1 781 77 77 TRP HA H 5.38 0.02 1 782 77 77 TRP HB2 H 3.29 0.02 2 783 77 77 TRP HB3 H 3.58 0.02 2 784 77 77 TRP HD1 H 7.55 0.02 1 785 77 77 TRP HE1 H 10.37 0.02 1 786 77 77 TRP HE3 H 6.99 0.02 4 787 77 77 TRP HZ2 H 7.08 0.02 4 788 77 77 TRP HH2 H 7.05 0.02 1 789 77 77 TRP C C 172.56 0.30 1 790 77 77 TRP CA C 56.49 0.30 1 791 77 77 TRP CB C 34.28 0.30 1 792 77 77 TRP CD1 C 128.83 0.30 1 793 77 77 TRP N N 124.09 0.30 1 794 77 77 TRP NE1 N 129.87 0.30 1 795 78 78 CYS H H 8.69 0.02 1 796 78 78 CYS HA H 4.24 0.02 1 797 78 78 CYS HB2 H 2.88 0.02 2 798 78 78 CYS HB3 H 3.37 0.02 2 799 78 78 CYS C C 174.78 0.30 1 800 78 78 CYS CA C 55.69 0.30 1 801 78 78 CYS CB C 42.59 0.30 1 802 78 78 CYS N N 110.49 0.30 1 803 79 79 TYR H H 7.97 0.02 1 804 79 79 TYR HA H 5.45 0.02 1 805 79 79 TYR HB2 H 2.21 0.02 2 806 79 79 TYR HB3 H 2.96 0.02 2 807 79 79 TYR HD1 H 6.72 0.02 3 808 79 79 TYR HE1 H 6.46 0.02 3 809 79 79 TYR C C 177.08 0.30 1 810 79 79 TYR CA C 59.75 0.30 1 811 79 79 TYR CB C 37.61 0.30 1 812 79 79 TYR N N 121.83 0.30 1 813 80 80 THR H H 7.80 0.02 1 814 80 80 THR HA H 5.29 0.02 1 815 80 80 THR HB H 4.15 0.02 1 816 80 80 THR HG1 H 6.09 0.02 1 817 80 80 THR HG2 H 1.10 0.02 1 818 80 80 THR C C 173.19 0.30 1 819 80 80 THR CA C 61.00 0.30 1 820 80 80 THR CB C 71.09 0.30 1 821 80 80 THR CG2 C 21.93 0.30 1 822 80 80 THR N N 111.77 0.30 1 823 81 81 MET H H 8.22 0.02 1 824 81 81 MET HA H 4.54 0.02 1 825 81 81 MET HB2 H 1.91 0.02 2 826 81 81 MET HB3 H 2.23 0.02 2 827 81 81 MET HG2 H 2.13 0.02 2 828 81 81 MET HG3 H 2.50 0.02 2 829 81 81 MET HE H 2.07 0.02 1 830 81 81 MET C C 176.87 0.30 1 831 81 81 MET CA C 54.10 0.30 1 832 81 81 MET CB C 30.66 0.30 1 833 81 81 MET CG C 32.31 0.30 1 834 81 81 MET CE C 15.82 0.30 1 835 81 81 MET N N 112.25 0.30 1 836 82 82 ASP H H 8.97 0.02 1 837 82 82 ASP HA H 4.97 0.02 1 838 82 82 ASP HB2 H 2.53 0.02 2 839 82 82 ASP HB3 H 3.16 0.02 2 840 82 82 ASP CA C 50.50 0.30 1 841 82 82 ASP CB C 43.08 0.30 1 842 82 82 ASP N N 123.97 0.30 1 843 83 83 PRO HA H 4.02 0.02 1 844 83 83 PRO HB2 H 2.00 0.02 2 845 83 83 PRO HB3 H 2.32 0.02 2 846 83 83 PRO HG2 H 1.85 0.02 2 847 83 83 PRO HG3 H 2.10 0.02 2 848 83 83 PRO HD2 H 3.94 0.02 2 849 83 83 PRO HD3 H 4.24 0.02 2 850 83 83 PRO C C 177.22 0.30 1 851 83 83 PRO CA C 64.19 0.30 1 852 83 83 PRO CB C 32.32 0.30 1 853 83 83 PRO CG C 27.52 0.30 1 854 83 83 PRO CD C 51.46 0.30 1 855 84 84 SER H H 8.76 0.02 1 856 84 84 SER HA H 4.47 0.02 1 857 84 84 SER HB2 H 3.90 0.02 1 858 84 84 SER HB3 H 3.90 0.02 1 859 84 84 SER C C 174.03 0.30 1 860 84 84 SER CA C 58.69 0.30 1 861 84 84 SER CB C 64.19 0.30 1 862 84 84 SER N N 111.97 0.30 1 863 85 85 VAL H H 7.80 0.02 1 864 85 85 VAL HA H 4.09 0.02 1 865 85 85 VAL HB H 1.70 0.02 1 866 85 85 VAL HG1 H 0.57 0.02 2 867 85 85 VAL HG2 H 0.57 0.02 2 868 85 85 VAL C C 173.27 0.30 1 869 85 85 VAL CA C 61.13 0.30 1 870 85 85 VAL CB C 33.64 0.30 1 871 85 85 VAL CG1 C 21.67 0.30 1 872 85 85 VAL CG2 C 20.60 0.30 1 873 85 85 VAL N N 123.57 0.30 1 874 86 86 ARG H H 8.47 0.02 1 875 86 86 ARG HA H 4.11 0.02 1 876 86 86 ARG HB2 H 1.61 0.02 2 877 86 86 ARG HB3 H 1.79 0.02 2 878 86 86 ARG HG2 H 1.43 0.02 2 879 86 86 ARG HG3 H 2.04 0.02 2 880 86 86 ARG HD2 H 3.03 0.02 2 881 86 86 ARG HD3 H 3.54 0.02 2 882 86 86 ARG C C 174.75 0.30 1 883 86 86 ARG CA C 59.79 0.30 1 884 86 86 ARG CB C 30.18 0.30 1 885 86 86 ARG CG C 28.62 0.30 1 886 86 86 ARG CD C 43.47 0.30 1 887 86 86 ARG N N 128.35 0.30 1 888 87 87 TRP H H 7.31 0.02 1 889 87 87 TRP HA H 5.33 0.02 1 890 87 87 TRP HB2 H 2.65 0.02 2 891 87 87 TRP HB3 H 3.04 0.02 2 892 87 87 TRP HD1 H 6.67 0.02 1 893 87 87 TRP HE1 H 9.60 0.02 1 894 87 87 TRP HE3 H 6.52 0.02 4 895 87 87 TRP HZ2 H 6.98 0.02 4 896 87 87 TRP HZ3 H 6.91 0.02 4 897 87 87 TRP HH2 H 6.80 0.02 1 898 87 87 TRP C C 173.23 0.30 1 899 87 87 TRP CA C 55.42 0.30 1 900 87 87 TRP CB C 32.05 0.30 1 901 87 87 TRP CD1 C 125.03 0.30 1 902 87 87 TRP CE3 C 123.94 0.30 4 903 87 87 TRP CZ2 C 114.13 0.30 4 904 87 87 TRP N N 109.03 0.30 1 905 87 87 TRP NE1 N 128.50 0.30 1 906 88 88 GLU H H 8.57 0.02 1 907 88 88 GLU HA H 3.72 0.02 1 908 88 88 GLU HB2 H 1.88 0.02 2 909 88 88 GLU HB3 H 1.98 0.02 2 910 88 88 GLU HG2 H 1.67 0.02 2 911 88 88 GLU HG3 H 2.14 0.02 2 912 88 88 GLU C C 175.42 0.30 1 913 88 88 GLU CA C 55.05 0.30 1 914 88 88 GLU CB C 38.82 0.30 1 915 88 88 GLU CG C 38.45 0.30 1 916 88 88 GLU N N 117.50 0.30 1 917 89 89 TYR H H 7.95 0.02 1 918 89 89 TYR HA H 4.97 0.02 1 919 89 89 TYR HB2 H 2.63 0.02 2 920 89 89 TYR HB3 H 3.18 0.02 2 921 89 89 TYR HD1 H 7.28 0.02 3 922 89 89 TYR HE1 H 6.89 0.02 3 923 89 89 TYR CA C 58.74 0.30 1 924 89 89 TYR CB C 39.04 0.30 1 925 89 89 TYR CD1 C 133.73 0.30 3 926 89 89 TYR CE1 C 117.95 0.30 3 927 89 89 TYR N N 116.85 0.30 1 928 90 90 CYS HB2 H 2.95 0.02 2 929 90 90 CYS HB3 H 3.08 0.02 2 930 90 90 CYS C C 174.81 0.30 1 931 90 90 CYS CB C 46.92 0.30 1 932 91 91 ASN H H 8.90 0.02 1 933 91 91 ASN HA H 4.70 0.02 1 934 91 91 ASN HB2 H 2.28 0.02 2 935 91 91 ASN HB3 H 2.95 0.02 2 936 91 91 ASN HD21 H 6.85 0.02 2 937 91 91 ASN HD22 H 7.54 0.02 2 938 91 91 ASN CA C 52.50 0.30 1 939 91 91 ASN CB C 36.83 0.30 1 940 91 91 ASN N N 122.76 0.30 1 941 91 91 ASN ND2 N 111.03 0.30 1 942 92 92 LEU H H 7.38 0.02 1 943 92 92 LEU HA H 4.60 0.02 1 944 92 92 LEU HB2 H 1.39 0.02 2 945 92 92 LEU HB3 H 1.47 0.02 2 946 92 92 LEU HG H 1.33 0.02 1 947 92 92 LEU HD1 H 0.24 0.02 2 948 92 92 LEU HD2 H 0.49 0.02 2 949 92 92 LEU C C 175.54 0.30 1 950 92 92 LEU CA C 53.49 0.30 1 951 92 92 LEU CB C 47.52 0.30 1 952 92 92 LEU CG C 26.61 0.30 1 953 92 92 LEU CD1 C 24.61 0.30 1 954 92 92 LEU CD2 C 24.88 0.30 1 955 92 92 LEU N N 123.34 0.30 1 956 93 93 THR H H 8.34 0.02 1 957 93 93 THR HA H 4.53 0.02 1 958 93 93 THR HB H 4.09 0.02 1 959 93 93 THR HG1 H 6.66 0.02 1 960 93 93 THR HG2 H 1.17 0.02 1 961 93 93 THR C C 173.07 0.30 1 962 93 93 THR CA C 59.94 0.30 1 963 93 93 THR CB C 70.78 0.30 1 964 93 93 THR CG2 C 21.69 0.30 1 965 93 93 THR N N 115.33 0.30 1 966 94 94 ARG H H 8.18 0.02 1 967 94 94 ARG HA H 3.64 0.02 1 968 94 94 ARG HB2 H 1.41 0.02 2 969 94 94 ARG HB3 H 1.52 0.02 2 970 94 94 ARG HG2 H 1.45 0.02 2 971 94 94 ARG HG3 H 1.49 0.02 2 972 94 94 ARG HD2 H 3.14 0.02 1 973 94 94 ARG HD3 H 3.14 0.02 1 974 94 94 ARG C C 178.00 0.30 1 975 94 94 ARG CA C 55.39 0.30 1 976 94 94 ARG CB C 30.68 0.30 1 977 94 94 ARG CG C 27.21 0.30 1 978 94 94 ARG CD C 43.87 0.30 1 979 94 94 ARG N N 123.25 0.30 1 980 95 95 CYS H H 9.11 0.02 1 981 95 95 CYS HA H 4.60 0.02 1 982 95 95 CYS HB2 H 2.37 0.02 2 983 95 95 CYS HB3 H 3.20 0.02 2 984 95 95 CYS CA C 52.76 0.30 1 985 95 95 CYS CB C 37.89 0.30 1 986 95 95 CYS N N 125.89 0.30 1 987 96 96 PRO HA H 4.43 0.02 1 988 96 96 PRO HB2 H 1.87 0.02 2 989 96 96 PRO HB3 H 2.25 0.02 2 990 96 96 PRO HG2 H 2.01 0.02 1 991 96 96 PRO HG3 H 2.01 0.02 1 992 96 96 PRO HD2 H 3.63 0.02 2 993 96 96 PRO HD3 H 3.82 0.02 2 994 96 96 PRO C C 176.54 0.30 1 995 96 96 PRO CA C 62.86 0.30 1 996 96 96 PRO CB C 32.14 0.30 1 997 96 96 PRO CG C 27.34 0.30 1 998 96 96 PRO CD C 50.66 0.30 1 999 97 97 VAL H H 8.33 0.02 1 1000 97 97 VAL HA H 4.12 0.02 1 1001 97 97 VAL HB H 2.04 0.02 1 1002 97 97 VAL HG1 H 0.93 0.02 2 1003 97 97 VAL HG2 H 0.91 0.02 2 1004 97 97 VAL C C 176.42 0.30 1 1005 97 97 VAL CA C 62.06 0.30 1 1006 97 97 VAL CB C 32.87 0.30 1 1007 97 97 VAL CG1 C 20.61 0.30 1 1008 97 97 VAL CG2 C 21.43 0.30 1 1009 97 97 VAL N N 121.12 0.30 1 1010 98 98 THR H H 8.16 0.02 1 1011 98 98 THR HA H 4.40 0.02 1 1012 98 98 THR HB H 4.22 0.02 1 1013 98 98 THR HG2 H 1.18 0.02 1 1014 98 98 THR C C 174.41 0.30 1 1015 98 98 THR CA C 61.84 0.30 1 1016 98 98 THR CB C 69.74 0.30 1 1017 98 98 THR CG2 C 21.61 0.30 1 1018 98 98 THR N N 117.84 0.30 1 1019 99 99 GLU HA H 4.30 0.02 1 1020 99 99 GLU HB2 H 1.91 0.02 2 1021 99 99 GLU HB3 H 2.03 0.02 2 1022 99 99 GLU HG2 H 2.23 0.02 1 1023 99 99 GLU HG3 H 2.23 0.02 1 1024 99 99 GLU C C 176.34 0.30 1 1025 99 99 GLU CA C 56.72 0.30 1 1026 99 99 GLU CB C 30.32 0.30 1 1027 99 99 GLU CG C 36.27 0.30 1 1028 99 99 GLU N N 123.14 0.30 1 1029 100 100 SER H H 8.36 0.02 1 1030 100 100 SER HA H 4.49 0.02 1 1031 100 100 SER HB2 H 3.89 0.02 1 1032 100 100 SER HB3 H 3.89 0.02 1 1033 100 100 SER C C 174.49 0.30 1 1034 100 100 SER CA C 58.17 0.30 1 1035 100 100 SER CB C 64.08 0.30 1 1036 100 100 SER N N 116.75 0.30 1 1037 101 101 SER H H 8.39 0.02 1 1038 101 101 SER HA H 4.49 0.02 1 1039 101 101 SER HB2 H 3.85 0.02 1 1040 101 101 SER HB3 H 3.85 0.02 1 1041 101 101 SER C C 173.62 0.30 1 1042 101 101 SER CA C 58.49 0.30 1 1043 101 101 SER CB C 63.68 0.30 1 1044 101 101 SER N N 118.87 0.30 1 1045 102 102 VAL H H 7.71 0.02 1 1046 102 102 VAL HA H 4.04 0.02 1 1047 102 102 VAL HB H 2.06 0.02 1 1048 102 102 VAL HG1 H 0.84 0.02 2 1049 102 102 VAL HG2 H 0.87 0.02 2 1050 102 102 VAL CA C 63.62 0.30 1 1051 102 102 VAL CB C 33.35 0.30 1 1052 102 102 VAL CG1 C 19.82 0.30 1 1053 102 102 VAL CG2 C 21.41 0.30 1 1054 102 102 VAL N N 125.03 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 404 '476,477' '786,787' '894,895,896' '902,903' stop_ save_