data_7243 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; beta-microseminoprotein ; _BMRB_accession_number 7243 _BMRB_flat_file_name bmr7243.str _Entry_type original _Submission_date 2006-07-25 _Accession_date 2006-07-25 _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 Ghasriani Houman . . 2 Teilum Kaare . . 3 Johnsson Ylva . . 4 Fernlund Per . . 5 Drakenberg Torbjorn . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 497 "13C chemical shifts" 322 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2006-10-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of human and porcine beta-microseminoprotein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16930619 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghasriani Houman . . 2 Teilum Kaare . . 3 Johnsson Ylva . . 4 Fernlund Per . . 5 Drakenberg Torbjorn . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 362 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 502 _Page_last 515 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pMSP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pMSP $pMSP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pMSP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-microseminoprotein _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GGGQCYFIPNQSLKPNECQD LKGVSHPLNSVWKTKDCEEC TCGQDAISCCNTAAIPTGYD TNKCQKILNKKTCTYTVVEK KDPGKTCDVTGWVL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 GLY 3 0 GLY 4 1 GLN 5 2 CYS 6 3 TYR 7 4 PHE 8 5 ILE 9 6 PRO 10 7 ASN 11 8 GLN 12 9 SER 13 10 LEU 14 11 LYS 15 12 PRO 16 13 ASN 17 14 GLU 18 15 CYS 19 16 GLN 20 17 ASP 21 18 LEU 22 19 LYS 23 20 GLY 24 21 VAL 25 22 SER 26 23 HIS 27 24 PRO 28 25 LEU 29 26 ASN 30 27 SER 31 28 VAL 32 29 TRP 33 30 LYS 34 31 THR 35 32 LYS 36 33 ASP 37 34 CYS 38 35 GLU 39 36 GLU 40 37 CYS 41 38 THR 42 39 CYS 43 40 GLY 44 41 GLN 45 42 ASP 46 43 ALA 47 44 ILE 48 45 SER 49 46 CYS 50 47 CYS 51 48 ASN 52 49 THR 53 50 ALA 54 51 ALA 55 52 ILE 56 53 PRO 57 54 THR 58 55 GLY 59 56 TYR 60 57 ASP 61 58 THR 62 59 ASN 63 60 LYS 64 61 CYS 65 62 GLN 66 63 LYS 67 64 ILE 68 65 LEU 69 66 ASN 70 67 LYS 71 68 LYS 72 69 THR 73 70 CYS 74 71 THR 75 72 TYR 76 73 THR 77 74 VAL 78 75 VAL 79 76 GLU 80 77 LYS 81 78 LYS 82 79 ASP 83 80 PRO 84 81 GLY 85 82 LYS 86 83 THR 87 84 CYS 88 85 ASP 89 86 VAL 90 87 THR 91 88 GLY 92 89 TRP 93 90 VAL 94 91 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 5565 MSP 96.81 91 100.00 100.00 3.42e-58 BMRB 7304 pMSP 96.81 91 100.00 100.00 3.42e-58 PDB 1XHH "Solution Structure Of Porcine Beta-Microseminoprotein" 96.81 91 100.00 100.00 3.42e-58 PDB 2IZ4 "Solution Structure Of Human And Porcine Beta- Microseminoprotein" 100.00 94 100.00 100.00 1.49e-60 GB AAB50711 "PSP94-like protein [Sus scrofa]" 97.87 111 97.83 98.91 4.13e-58 REF NP_999017 "beta-microseminoprotein precursor [Sus scrofa]" 97.87 111 97.83 98.91 4.13e-58 SP O02826 "RecName: Full=Beta-microseminoprotein; AltName: Full=Prostate secreted seminal plasma protein; AltName: Full=Prostate secretory" 97.87 111 97.83 98.91 4.13e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $pMSP Porcine 9823 Eukaryota Metazoa sus scorfa 'seminal plasma' 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 $pMSP 'recombinant technology' 'E. coli' . . . . 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 $pMSP 4.0 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $pMSP . mM 3.4 4.2 [U-15N] H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $pMSP . mM 3.4 4.2 '[U-13C; U-15N]' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name software_1 _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_CbCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CbCACONH _Sample_label $sample_1 save_ save_2D-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CbCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CbCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '90% H2O/ 10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 310 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm . . . . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm . . . . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name pMSP _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 4 GLN H H 8.673 0.02 1 2 1 4 GLN HA H 4.486 0.02 1 3 1 4 GLN HB2 H 2.131 0.02 2 4 1 4 GLN HB3 H 2.207 0.02 2 5 1 4 GLN HG2 H 2.400 0.02 2 6 1 4 GLN HE21 H 7.641 0.02 2 7 1 4 GLN HE22 H 6.712 0.02 2 8 1 4 GLN C C 175.675 0.10 1 9 1 4 GLN CA C 55.960 0.10 1 10 1 4 GLN CB C 28.758 0.10 1 11 1 4 GLN CG C 33.960 0.10 1 12 1 4 GLN CD C 180.487 0.10 1 13 1 4 GLN N N 122.166 0.10 1 14 1 4 GLN NE2 N 112.971 0.10 1 15 2 5 CYS H H 8.133 0.02 1 16 2 5 CYS HA H 5.697 0.02 1 17 2 5 CYS HB2 H 2.516 0.02 2 18 2 5 CYS HB3 H 2.860 0.02 2 19 2 5 CYS C C 173.141 0.10 1 20 2 5 CYS CA C 55.913 0.10 1 21 2 5 CYS CB C 48.375 0.10 1 22 2 5 CYS N N 121.798 0.10 1 23 3 6 TYR H H 8.745 0.02 1 24 3 6 TYR HA H 4.754 0.02 1 25 3 6 TYR HB2 H 2.918 0.02 2 26 3 6 TYR HB3 H 3.060 0.02 2 27 3 6 TYR HD1 H 6.862 0.02 3 28 3 6 TYR HE1 H 6.648 0.02 3 29 3 6 TYR C C 173.141 0.10 1 30 3 6 TYR CA C 55.976 0.10 1 31 3 6 TYR CB C 40.314 0.10 1 32 3 6 TYR N N 119.977 0.10 1 33 4 7 PHE H H 8.477 0.02 1 34 4 7 PHE HA H 5.656 0.02 1 35 4 7 PHE HB2 H 2.835 0.02 2 36 4 7 PHE HB3 H 2.872 0.02 2 37 4 7 PHE HD1 H 7.150 0.02 3 38 4 7 PHE HE1 H 7.287 0.02 3 39 4 7 PHE HZ H 7.243 0.02 1 40 4 7 PHE C C 172.372 0.10 1 41 4 7 PHE CA C 56.286 0.10 1 42 4 7 PHE CB C 42.092 0.10 1 43 4 7 PHE N N 118.093 0.10 1 44 5 8 ILE H H 9.295 0.02 1 45 5 8 ILE HA H 4.788 0.02 1 46 5 8 ILE HB H 1.936 0.02 1 47 5 8 ILE HG12 H 1.263 0.02 2 48 5 8 ILE HG13 H 1.627 0.02 2 49 5 8 ILE HG2 H 1.140 0.02 1 50 5 8 ILE HD1 H 1.065 0.02 1 51 5 8 ILE CA C 58.111 0.10 1 52 5 8 ILE N N 123.717 0.10 1 53 6 9 PRO HA H 4.483 0.02 1 54 6 9 PRO HB2 H 1.864 0.02 2 55 6 9 PRO HB3 H 2.421 0.02 2 56 6 9 PRO HG2 H 2.059 0.02 2 57 6 9 PRO HG3 H 2.154 0.02 2 58 6 9 PRO HD2 H 3.815 0.02 2 59 6 9 PRO HD3 H 3.927 0.02 2 60 6 9 PRO C C 176.250 0.10 1 61 6 9 PRO CA C 63.231 0.10 1 62 6 9 PRO CB C 32.118 0.10 1 63 7 10 ASN H H 8.230 0.02 1 64 7 10 ASN HA H 4.753 0.02 1 65 7 10 ASN HB2 H 2.476 0.02 2 66 7 10 ASN HB3 H 3.091 0.02 2 67 7 10 ASN HD21 H 7.561 0.02 2 68 7 10 ASN HD22 H 7.231 0.02 2 69 7 10 ASN C C 176.187 0.10 1 70 7 10 ASN CA C 53.189 0.10 1 71 7 10 ASN CB C 38.333 0.10 1 72 7 10 ASN CG C 175.756 0.10 1 73 7 10 ASN N N 121.325 0.10 1 74 7 10 ASN ND2 N 114.668 0.10 1 75 8 11 GLN H H 8.605 0.02 1 76 8 11 GLN HA H 4.411 0.02 1 77 8 11 GLN HB2 H 2.276 0.02 2 78 8 11 GLN HB3 H 1.812 0.02 2 79 8 11 GLN HG2 H 2.245 0.02 2 80 8 11 GLN HG3 H 2.384 0.02 2 81 8 11 GLN HE21 H 7.450 0.02 2 82 8 11 GLN HE22 H 6.950 0.02 2 83 8 11 GLN C C 175.569 0.10 1 84 8 11 GLN CA C 55.224 0.10 1 85 8 11 GLN CB C 29.277 0.10 1 86 8 11 GLN CG C 34.075 0.10 1 87 8 11 GLN CD C 180.221 0.10 1 88 8 11 GLN N N 124.627 0.10 1 89 8 11 GLN NE2 N 113.744 0.10 1 90 9 12 SER H H 7.832 0.02 1 91 9 12 SER HA H 4.274 0.02 1 92 9 12 SER HB2 H 3.888 0.02 2 93 9 12 SER HB3 H 3.906 0.02 2 94 9 12 SER C C 175.263 0.10 1 95 9 12 SER CA C 58.106 0.10 1 96 9 12 SER CB C 64.458 0.10 1 97 9 12 SER N N 113.801 0.10 1 98 10 13 LEU H H 8.622 0.02 1 99 10 13 LEU HA H 4.378 0.02 1 100 10 13 LEU HB2 H 1.672 0.02 2 101 10 13 LEU HG H 1.675 0.02 1 102 10 13 LEU HD1 H 0.927 0.02 1 103 10 13 LEU HD2 H 0.868 0.02 1 104 10 13 LEU C C 177.103 0.10 1 105 10 13 LEU CA C 55.380 0.10 1 106 10 13 LEU CB C 41.937 0.10 1 107 10 13 LEU N N 126.127 0.10 1 108 11 14 LYS H H 8.173 0.02 1 109 11 14 LYS HA H 4.629 0.02 1 110 11 14 LYS HB2 H 1.753 0.02 2 111 11 14 LYS HG2 H 1.377 0.02 2 112 11 14 LYS HG3 H 1.327 0.02 2 113 11 14 LYS HD2 H 1.519 0.02 2 114 11 14 LYS HD3 H 1.587 0.02 2 115 11 14 LYS HE2 H 2.915 0.02 2 116 11 14 LYS CA C 53.491 0.10 1 117 11 14 LYS N N 122.092 0.10 1 118 12 15 PRO HA H 4.444 0.02 1 119 12 15 PRO HB2 H 1.909 0.02 2 120 12 15 PRO HB3 H 2.272 0.02 2 121 12 15 PRO HG2 H 1.918 0.02 2 122 12 15 PRO HG3 H 2.006 0.02 2 123 12 15 PRO HD2 H 3.833 0.02 2 124 12 15 PRO HD3 H 3.658 0.02 2 125 12 15 PRO C C 176.547 0.10 1 126 12 15 PRO CA C 63.355 0.10 1 127 12 15 PRO CB C 32.269 0.10 1 128 13 16 ASN H H 8.668 0.02 1 129 13 16 ASN HA H 4.440 0.02 1 130 13 16 ASN HB2 H 2.949 0.02 2 131 13 16 ASN HB3 H 3.024 0.02 2 132 13 16 ASN HD21 H 7.500 0.02 2 133 13 16 ASN HD22 H 6.833 0.02 2 134 13 16 ASN C C 173.822 0.10 1 135 13 16 ASN CA C 54.151 0.10 1 136 13 16 ASN CB C 37.517 0.10 1 137 13 16 ASN CG C 177.687 0.10 1 138 13 16 ASN N N 114.430 0.10 1 139 13 16 ASN ND2 N 113.570 0.10 1 140 14 17 GLU H H 7.605 0.02 1 141 14 17 GLU HA H 4.879 0.02 1 142 14 17 GLU HB2 H 1.708 0.02 2 143 14 17 GLU HB3 H 1.941 0.02 2 144 14 17 GLU HG2 H 2.021 0.02 2 145 14 17 GLU HG3 H 1.995 0.02 2 146 14 17 GLU C C 174.689 0.10 1 147 14 17 GLU CA C 55.419 0.10 1 148 14 17 GLU CB C 33.873 0.10 1 149 14 17 GLU N N 116.978 0.10 1 150 15 18 CYS H H 9.229 0.02 1 151 15 18 CYS HA H 5.241 0.02 1 152 15 18 CYS HB2 H 2.779 0.02 2 153 15 18 CYS HB3 H 3.001 0.02 2 154 15 18 CYS C C 173.666 0.10 1 155 15 18 CYS CA C 56.430 0.10 1 156 15 18 CYS CB C 43.400 0.10 1 157 15 18 CYS N N 116.527 0.10 1 158 16 19 GLN H H 8.362 0.02 1 159 16 19 GLN HA H 5.051 0.02 1 160 16 19 GLN HB2 H 1.934 0.02 2 161 16 19 GLN HB3 H 1.819 0.02 2 162 16 19 GLN HG2 H 1.939 0.02 2 163 16 19 GLN HG3 H 2.302 0.02 2 164 16 19 GLN HE21 H 7.506 0.02 2 165 16 19 GLN HE22 H 6.721 0.02 2 166 16 19 GLN C C 174.876 0.10 1 167 16 19 GLN CA C 54.895 0.10 1 168 16 19 GLN CB C 31.799 0.10 1 169 16 19 GLN CG C 34.065 0.10 1 170 16 19 GLN CD C 179.165 0.10 1 171 16 19 GLN N N 123.125 0.10 1 172 16 19 GLN NE2 N 111.980 0.10 1 173 17 20 ASP H H 8.349 0.02 1 174 17 20 ASP HA H 4.681 0.02 1 175 17 20 ASP HB2 H 2.466 0.02 2 176 17 20 ASP HB3 H 3.716 0.02 2 177 17 20 ASP C C 177.165 0.10 1 178 17 20 ASP CA C 52.607 0.10 1 179 17 20 ASP CB C 41.969 0.10 1 180 17 20 ASP N N 124.849 0.10 1 181 18 21 LEU H H 8.277 0.02 1 182 18 21 LEU HA H 4.207 0.02 1 183 18 21 LEU HB2 H 1.728 0.02 2 184 18 21 LEU HB3 H 1.844 0.02 2 185 18 21 LEU HG H 1.825 0.02 1 186 18 21 LEU HD1 H 1.041 0.02 1 187 18 21 LEU HD2 H 0.958 0.02 1 188 18 21 LEU C C 178.263 0.10 1 189 18 21 LEU CA C 57.285 0.10 1 190 18 21 LEU CB C 41.359 0.10 1 191 18 21 LEU CG C 27.62 0.10 1 192 18 21 LEU CD1 C 25.45 0.10 2 193 18 21 LEU CD2 C 23.10 0.10 2 194 18 21 LEU N N 116.84 0.10 1 195 19 22 LYS H H 8.261 0.02 1 196 19 22 LYS HA H 4.448 0.02 1 197 19 22 LYS HB2 H 2.046 0.02 2 198 19 22 LYS HB3 H 1.915 0.02 2 199 19 22 LYS HG2 H 1.414 0.02 2 200 19 22 LYS HG3 H 1.516 0.02 2 201 19 22 LYS HD2 H 1.694 0.02 2 202 19 22 LYS HE2 H 3.012 0.02 2 203 19 22 LYS C C 176.688 0.10 1 204 19 22 LYS CA C 55.280 0.10 1 205 19 22 LYS CB C 32.141 0.10 1 206 19 22 LYS N N 118.841 0.10 1 207 20 23 GLY H H 7.943 0.02 1 208 20 23 GLY HA2 H 3.549 0.02 2 209 20 23 GLY HA3 H 4.158 0.02 2 210 20 23 GLY C C 173.693 0.10 1 211 20 23 GLY CA C 45.362 0.10 1 212 20 23 GLY N N 108.446 0.10 1 213 21 24 VAL H H 8.081 0.02 1 214 21 24 VAL HA H 3.749 0.02 1 215 21 24 VAL HB H 2.256 0.02 1 216 21 24 VAL HG1 H 0.778 0.02 1 217 21 24 VAL HG2 H 0.386 0.02 1 218 21 24 VAL C C 175.495 0.10 1 219 21 24 VAL CA C 62.741 0.10 1 220 21 24 VAL CB C 31.318 0.10 1 221 21 24 VAL CG1 C 22.07 0.10 2 222 21 24 VAL CG2 C 21.06 0.10 2 223 21 24 VAL N N 125.203 0.10 1 224 22 25 SER H H 8.204 0.02 1 225 22 25 SER HA H 4.987 0.02 1 226 22 25 SER HB2 H 3.564 0.02 2 227 22 25 SER C C 173.340 0.10 1 228 22 25 SER CA C 57.898 0.10 1 229 22 25 SER CB C 64.320 0.10 1 230 22 25 SER N N 123.412 0.10 1 231 23 26 HIS H H 8.627 0.02 1 232 23 26 HIS HA H 4.717 0.02 1 233 23 26 HIS HB2 H 2.226 0.02 2 234 23 26 HIS HB3 H 2.771 0.02 2 235 23 26 HIS HD2 H 6.276 0.02 1 236 23 26 HIS HE1 H 7.337 0.02 1 237 23 26 HIS CA C 52.425 0.10 1 238 23 26 HIS N N 121.464 0.10 1 239 24 27 PRO HA H 4.634 0.02 1 240 24 27 PRO HB2 H 1.93 0.02 2 241 24 27 PRO HG2 H 2.08 0.02 2 242 24 27 PRO HD2 H 3.835 0.02 2 243 24 27 PRO HD3 H 3.719 0.02 2 244 24 27 PRO C C 177.510 0.10 1 245 24 27 PRO CA C 62.680 0.10 1 246 24 27 PRO CB C 32.967 0.10 1 247 24 27 PRO CD C 51.08 0.10 1 248 25 28 LEU H H 7.884 0.02 1 249 25 28 LEU HA H 3.936 0.02 1 250 25 28 LEU HB2 H 1.296 0.02 2 251 25 28 LEU HB3 H 1.580 0.02 2 252 25 28 LEU HG H 1.526 0.02 1 253 25 28 LEU HD1 H 0.866 0.02 1 254 25 28 LEU HD2 H 0.818 0.02 1 255 25 28 LEU C C 176.909 0.10 1 256 25 28 LEU CA C 57.529 0.10 1 257 25 28 LEU CB C 42.108 0.10 1 258 25 28 LEU CG C 26.92 0.10 1 259 25 28 LEU CD1 C 25.34 0.10 2 260 25 28 LEU CD2 C 23.84 0.10 2 261 25 28 LEU N N 125.079 0.10 1 262 26 29 ASN H H 8.782 0.02 1 263 26 29 ASN HA H 4.437 0.02 1 264 26 29 ASN HB2 H 3.043 0.02 2 265 26 29 ASN HB3 H 3.284 0.02 2 266 26 29 ASN HD21 H 7.574 0.02 2 267 26 29 ASN HD22 H 6.907 0.02 2 268 26 29 ASN C C 174.036 0.10 1 269 26 29 ASN CA C 55.766 0.10 1 270 26 29 ASN CB C 37.150 0.10 1 271 26 29 ASN CG C 177.569 0.10 1 272 26 29 ASN N N 118.693 0.10 1 273 26 29 ASN ND2 N 113.616 0.10 1 274 27 30 SER H H 8.081 0.02 1 275 27 30 SER HA H 4.598 0.02 1 276 27 30 SER HB2 H 4.033 0.02 2 277 27 30 SER HB3 H 4.242 0.02 2 278 27 30 SER C C 172.287 0.10 1 279 27 30 SER CA C 59.140 0.10 1 280 27 30 SER CB C 65.476 0.10 1 281 27 30 SER N N 115.866 0.10 1 282 28 31 VAL H H 8.192 0.02 1 283 28 31 VAL HA H 5.354 0.02 1 284 28 31 VAL HB H 1.830 0.02 1 285 28 31 VAL HG1 H 0.907 0.02 1 286 28 31 VAL HG2 H 0.764 0.02 1 287 28 31 VAL C C 176.134 0.10 1 288 28 31 VAL CA C 60.358 0.10 1 289 28 31 VAL CB C 35.103 0.10 1 290 28 31 VAL CG1 C 21.21 0.10 2 291 28 31 VAL CG2 C 21.18 0.10 2 292 28 31 VAL N N 120.162 0.10 1 293 29 32 TRP H H 8.995 0.02 1 294 29 32 TRP HA H 5.127 0.02 1 295 29 32 TRP HB2 H 3.238 0.02 2 296 29 32 TRP HB3 H 3.369 0.02 2 297 29 32 TRP HD1 H 6.805 0.02 1 298 29 32 TRP HE1 H 10.069 0.02 1 299 29 32 TRP HE3 H 7.012 0.02 1 300 29 32 TRP HZ2 H 6.781 0.02 1 301 29 32 TRP HZ3 H 6.668 0.02 1 302 29 32 TRP HH2 H 6.286 0.02 1 303 29 32 TRP C C 172.432 0.10 1 304 29 32 TRP CA C 56.634 0.10 1 305 29 32 TRP CB C 31.969 0.10 1 306 29 32 TRP N N 127.779 0.10 1 307 29 32 TRP NE1 N 129.294 0.10 1 308 30 33 LYS H H 8.519 0.02 1 309 30 33 LYS HA H 5.273 0.02 1 310 30 33 LYS HB2 H 1.783 0.02 2 311 30 33 LYS HB3 H 1.971 0.02 2 312 30 33 LYS HG2 H 1.445 0.02 2 313 30 33 LYS HG3 H 1.546 0.02 2 314 30 33 LYS HD2 H 1.692 0.02 2 315 30 33 LYS HE2 H 2.964 0.02 2 316 30 33 LYS C C 177.743 0.10 1 317 30 33 LYS CA C 54.616 0.10 1 318 30 33 LYS CB C 34.821 0.10 1 319 30 33 LYS N N 120.365 0.10 1 320 31 34 THR H H 8.551 0.02 1 321 31 34 THR HA H 4.916 0.02 1 322 31 34 THR HB H 4.730 0.02 1 323 31 34 THR HG2 H 1.316 0.02 1 324 31 34 THR CA C 59.902 0.10 1 325 31 34 THR CB C 71.55 0.10 1 326 31 34 THR CG2 C 22.70 0.10 1 327 31 34 THR N N 113.742 0.10 1 328 32 35 LYS H H 8.69 0.02 1 329 32 35 LYS HA H 4.369 0.02 1 330 32 35 LYS HB2 H 1.858 0.02 2 331 32 35 LYS HB3 H 1.997 0.02 2 332 32 35 LYS HG2 H 1.504 0.02 2 333 32 35 LYS HD2 H 1.628 0.02 2 334 32 35 LYS HE2 H 3.026 0.02 2 335 32 35 LYS C C 175.870 0.10 1 336 32 35 LYS CA C 56.906 0.10 1 337 32 35 LYS CB C 32.205 0.10 1 338 33 36 ASP H H 7.838 0.02 1 339 33 36 ASP HA H 4.759 0.02 1 340 33 36 ASP HB2 H 2.330 0.02 2 341 33 36 ASP HB3 H 2.840 0.02 2 342 33 36 ASP C C 174.680 0.10 1 343 33 36 ASP CA C 54.318 0.10 1 344 33 36 ASP CB C 40.961 0.10 1 345 33 36 ASP N N 118.509 0.10 1 346 34 37 CYS H H 8.152 0.02 1 347 34 37 CYS HA H 4.332 0.02 1 348 34 37 CYS HB2 H 3.126 0.02 2 349 34 37 CYS HB3 H 3.282 0.02 2 350 34 37 CYS C C 174.099 0.10 1 351 34 37 CYS CA C 56.241 0.10 1 352 34 37 CYS CB C 35.815 0.10 1 353 34 37 CYS N N 111.950 0.10 1 354 35 38 GLU H H 7.209 0.02 1 355 35 38 GLU HA H 5.138 0.02 1 356 35 38 GLU HB2 H 1.666 0.02 2 357 35 38 GLU HB3 H 1.988 0.02 2 358 35 38 GLU HG2 H 1.961 0.02 2 359 35 38 GLU C C 175.055 0.10 1 360 35 38 GLU CA C 54.361 0.10 1 361 35 38 GLU CB C 32.901 0.10 1 362 35 38 GLU N N 117.192 0.10 1 363 36 39 GLU H H 8.704 0.02 1 364 36 39 GLU HA H 4.838 0.02 1 365 36 39 GLU HB2 H 1.743 0.02 2 366 36 39 GLU HB3 H 1.825 0.02 2 367 36 39 GLU HG2 H 1.585 0.02 2 368 36 39 GLU HG3 H 1.950 0.02 2 369 36 39 GLU C C 175.813 0.10 1 370 36 39 GLU CA C 55.049 0.10 1 371 36 39 GLU CB C 32.931 0.10 1 372 36 39 GLU N N 123.055 0.10 1 373 37 40 CYS H H 8.988 0.02 1 374 37 40 CYS HA H 5.496 0.02 1 375 37 40 CYS HB2 H 1.623 0.02 2 376 37 40 CYS HB3 H 0.588 0.02 2 377 37 40 CYS C C 170.662 0.10 1 378 37 40 CYS CA C 54.695 0.10 1 379 37 40 CYS CB C 46.891 0.10 1 380 37 40 CYS N N 127.595 0.10 1 381 38 41 THR H H 8.554 0.02 1 382 38 41 THR HA H 5.059 0.02 1 383 38 41 THR HB H 3.804 0.02 1 384 38 41 THR HG2 H 1.023 0.02 1 385 38 41 THR C C 173.742 0.10 1 386 38 41 THR CA C 59.924 0.10 1 387 38 41 THR CB C 71.413 0.10 1 388 38 41 THR CG2 C 20.25 0.10 1 389 38 41 THR N N 113.851 0.10 1 390 39 42 CYS H H 8.327 0.02 1 391 39 42 CYS HA H 5.101 0.02 1 392 39 42 CYS HB2 H 3.185 0.02 2 393 39 42 CYS C C 173.311 0.10 1 394 39 42 CYS CA C 54.686 0.10 1 395 39 42 CYS CB C 37.371 0.10 1 396 39 42 CYS N N 123.728 0.10 1 397 40 43 GLY H H 8.037 0.02 1 398 40 43 GLY HA2 H 4.009 0.02 2 399 40 43 GLY HA3 H 4.650 0.02 2 400 40 43 GLY C C 172.234 0.10 1 401 40 43 GLY CA C 43.641 0.10 1 402 40 43 GLY N N 119.817 0.10 1 403 41 44 GLN H H 8.497 0.02 1 404 41 44 GLN HA H 3.901 0.02 1 405 41 44 GLN HB2 H 2.029 0.02 2 406 41 44 GLN HB3 H 2.063 0.02 2 407 41 44 GLN HG2 H 2.421 0.02 2 408 41 44 GLN HE21 H 7.564 0.02 2 409 41 44 GLN HE22 H 6.871 0.02 2 410 41 44 GLN C C 177.136 0.10 1 411 41 44 GLN CA C 59.014 0.10 1 412 41 44 GLN CB C 29.171 0.10 1 413 41 44 GLN CG C 34.086 0.10 1 414 41 44 GLN CD C 180.177 0.10 1 415 41 44 GLN N N 117.468 0.10 1 416 41 44 GLN NE2 N 112.989 0.10 1 417 42 45 ASP H H 8.643 0.02 1 418 42 45 ASP HA H 4.811 0.02 1 419 42 45 ASP HB2 H 2.708 0.02 2 420 42 45 ASP HB3 H 2.593 0.02 2 421 42 45 ASP C C 176.528 0.10 1 422 42 45 ASP CA C 54.554 0.10 1 423 42 45 ASP CB C 41.749 0.10 1 424 42 45 ASP N N 114.442 0.10 1 425 43 46 ALA H H 7.504 0.02 1 426 43 46 ALA HA H 4.783 0.02 1 427 43 46 ALA HB H 1.308 0.02 1 428 43 46 ALA C C 176.270 0.10 1 429 43 46 ALA CA C 52.081 0.10 1 430 43 46 ALA CB C 22.079 0.10 1 431 43 46 ALA N N 121.408 0.10 1 432 44 47 ILE H H 8.882 0.02 1 433 44 47 ILE HA H 4.814 0.02 1 434 44 47 ILE HB H 1.952 0.02 1 435 44 47 ILE HG12 H 1.947 0.02 2 436 44 47 ILE HG13 H 1.152 0.02 2 437 44 47 ILE HG2 H 0.940 0.02 1 438 44 47 ILE HD1 H 1.027 0.02 1 439 44 47 ILE C C 175.287 0.10 1 440 44 47 ILE CA C 61.019 0.10 1 441 44 47 ILE CB C 40.590 0.10 1 442 44 47 ILE CG1 C 30.35 0.10 1 443 44 47 ILE CG2 C 20.13 0.10 1 444 44 47 ILE CD1 C 15.16 0.10 1 445 44 47 ILE N N 122.623 0.10 1 446 45 48 SER H H 8.403 0.02 1 447 45 48 SER HA H 5.053 0.02 1 448 45 48 SER HB2 H 3.531 0.02 2 449 45 48 SER C C 174.519 0.10 1 450 45 48 SER CA C 55.563 0.10 1 451 45 48 SER CB C 64.453 0.10 1 452 45 48 SER N N 121.606 0.10 1 453 46 49 CYS H H 8.473 0.02 1 454 46 49 CYS HA H 5.170 0.02 1 455 46 49 CYS HB2 H 2.237 0.02 2 456 46 49 CYS HB3 H 1.743 0.02 2 457 46 49 CYS C C 172.786 0.10 1 458 46 49 CYS CA C 55.025 0.10 1 459 46 49 CYS CB C 47.277 0.10 1 460 46 49 CYS N N 124.694 0.10 1 461 47 50 CYS H H 8.653 0.02 1 462 47 50 CYS HA H 5.276 0.02 1 463 47 50 CYS HB2 H 2.773 0.02 2 464 47 50 CYS HB3 H 2.856 0.02 2 465 47 50 CYS C C 173.521 0.10 1 466 47 50 CYS CA C 54.608 0.10 1 467 47 50 CYS CB C 48.100 0.10 1 468 47 50 CYS N N 118.716 0.10 1 469 48 51 ASN H H 8.694 0.02 1 470 48 51 ASN HA H 4.853 0.02 1 471 48 51 ASN HB2 H 3.000 0.02 2 472 48 51 ASN HB3 H 3.096 0.02 2 473 48 51 ASN HD21 H 8.107 0.02 2 474 48 51 ASN HD22 H 7.320 0.02 2 475 48 51 ASN C C 175.785 0.10 1 476 48 51 ASN CA C 54.553 0.10 1 477 48 51 ASN CB C 39.253 0.10 1 478 48 51 ASN CG C 176.198 0.10 1 479 48 51 ASN N N 121.881 0.10 1 480 48 51 ASN ND2 N 116.316 0.10 1 481 49 52 THR H H 8.360 0.02 1 482 49 52 THR HA H 4.424 0.02 1 483 49 52 THR HB H 4.342 0.02 1 484 49 52 THR HG2 H 1.040 0.02 1 485 49 52 THR C C 174.177 0.10 1 486 49 52 THR CA C 61.815 0.10 1 487 49 52 THR CB C 69.475 0.10 1 488 49 52 THR CG2 C 21.82 0.10 1 489 49 52 THR N N 114.460 0.10 1 490 50 53 ALA H H 7.982 0.02 1 491 50 53 ALA HA H 4.649 0.02 1 492 50 53 ALA HB H 1.239 0.02 1 493 50 53 ALA C C 176.128 0.10 1 494 50 53 ALA CA C 51.309 0.10 1 495 50 53 ALA CB C 20.697 0.10 1 496 50 53 ALA N N 127.068 0.10 1 497 51 54 ALA H H 8.402 0.02 1 498 51 54 ALA HA H 4.429 0.02 1 499 51 54 ALA HB H 1.398 0.02 1 500 51 54 ALA C C 177.200 0.10 1 501 51 54 ALA CA C 52.640 0.10 1 502 51 54 ALA CB C 19.187 0.10 1 503 51 54 ALA N N 126.622 0.10 1 504 52 55 ILE H H 9.046 0.02 1 505 52 55 ILE HA H 4.299 0.02 1 506 52 55 ILE HB H 1.885 0.02 1 507 52 55 ILE HG12 H 1.826 0.02 2 508 52 55 ILE HG13 H 1.191 0.02 2 509 52 55 ILE HG2 H 0.718 0.02 1 510 52 55 ILE HD1 H 0.842 0.02 1 511 52 55 ILE CA C 58.054 0.10 1 512 52 55 ILE CB C 40.06 0.10 1 513 52 55 ILE CG1 C 28.01 0.10 1 514 52 55 ILE CG2 C 17.39 0.10 1 515 52 55 ILE CD1 C 13.31 0.10 1 516 52 55 ILE N N 125.378 0.10 1 517 53 56 PRO HA H 4.082 0.02 1 518 53 56 PRO HB2 H 1.198 0.02 2 519 53 56 PRO HB3 H 1.021 0.02 2 520 53 56 PRO HG2 H 1.358 0.02 2 521 53 56 PRO HG3 H 1.664 0.02 2 522 53 56 PRO HD2 H 3.739 0.02 2 523 53 56 PRO HD3 H 3.089 0.02 2 524 53 56 PRO C C 175.780 0.10 1 525 53 56 PRO CA C 61.700 0.10 1 526 53 56 PRO CB C 32.275 0.10 1 527 53 56 PRO CD C 50.14 0.10 1 528 54 57 THR H H 8.281 0.02 1 529 54 57 THR HA H 4.488 0.02 1 530 54 57 THR HB H 3.938 0.02 1 531 54 57 THR HG2 H 0.900 0.02 1 532 54 57 THR CA C 60.073 0.10 1 533 54 57 THR CB C 71.091 0.10 1 534 54 57 THR CG2 C 20.95 0.10 1 535 54 57 THR N N 113.313 0.10 1 536 55 58 GLY H H 8.113 0.02 1 537 55 58 GLY HA2 H 4.176 0.02 2 538 55 58 GLY HA3 H 3.667 0.02 2 539 55 58 GLY C C 173.448 0.10 1 540 55 58 GLY CA C 46.537 0.10 1 541 55 58 GLY N N 110.196 0.10 1 542 56 59 TYR H H 6.926 0.02 1 543 56 59 TYR HA H 4.944 0.02 1 544 56 59 TYR HB2 H 2.859 0.02 2 545 56 59 TYR HD1 H 6.381 0.02 3 546 56 59 TYR HE1 H 6.471 0.02 3 547 56 59 TYR C C 173.770 0.10 1 548 56 59 TYR CA C 54.168 0.10 1 549 56 59 TYR CB C 41.111 0.10 1 550 56 59 TYR N N 115.870 0.10 1 551 57 60 ASP H H 8.704 0.02 1 552 57 60 ASP HA H 4.518 0.02 1 553 57 60 ASP HB2 H 2.602 0.02 2 554 57 60 ASP HB3 H 3.062 0.02 2 555 57 60 ASP C C 176.552 0.10 1 556 57 60 ASP CA C 53.869 0.10 1 557 57 60 ASP CB C 40.958 0.10 1 558 57 60 ASP N N 120.414 0.10 1 559 58 61 THR H H 8.077 0.02 1 560 58 61 THR HA H 4.200 0.02 1 561 58 61 THR HB H 4.391 0.02 1 562 58 61 THR HG2 H 0.923 0.02 1 563 58 61 THR C C 175.544 0.10 1 564 58 61 THR CA C 63.392 0.10 1 565 58 61 THR CB C 68.667 0.10 1 566 58 61 THR CG2 C 21.44 0.10 1 567 58 61 THR N N 120.458 0.10 1 568 59 62 ASN H H 8.485 0.02 1 569 59 62 ASN HA H 4.690 0.02 1 570 59 62 ASN HB2 H 2.974 0.02 2 571 59 62 ASN HB3 H 2.846 0.02 2 572 59 62 ASN HD21 H 7.868 0.02 2 573 59 62 ASN HD22 H 6.962 0.02 2 574 59 62 ASN C C 176.765 0.10 1 575 59 62 ASN CA C 55.308 0.10 1 576 59 62 ASN CB C 38.967 0.10 1 577 59 62 ASN CG C 175.855 0.10 1 578 59 62 ASN N N 119.892 0.10 1 579 59 62 ASN ND2 N 115.848 0.10 1 580 60 63 LYS H H 7.625 0.02 1 581 60 63 LYS HA H 4.280 0.02 1 582 60 63 LYS HB2 H 1.786 0.02 2 583 60 63 LYS HG2 H 1.550 0.02 2 584 60 63 LYS HG3 H 1.472 0.02 2 585 60 63 LYS HD2 H 1.697 0.02 2 586 60 63 LYS HE2 H 2.975 0.02 2 587 60 63 LYS C C 177.135 0.10 1 588 60 63 LYS CA C 57.547 0.10 1 589 60 63 LYS CB C 35.851 0.10 1 590 60 63 LYS CG C 25.78 0.10 1 591 60 63 LYS CD C 29.00 0.10 1 592 60 63 LYS CE C 42.30 0.10 1 593 60 63 LYS N N 118.808 0.10 1 594 61 64 CYS H H 8.310 0.02 1 595 61 64 CYS HA H 5.459 0.02 1 596 61 64 CYS HB2 H 2.635 0.02 2 597 61 64 CYS HB3 H 3.653 0.02 2 598 61 64 CYS C C 171.311 0.10 1 599 61 64 CYS CA C 56.741 0.10 1 600 61 64 CYS CB C 50.085 0.10 1 601 61 64 CYS N N 117.671 0.10 1 602 62 65 GLN H H 9.456 0.02 1 603 62 65 GLN HA H 4.834 0.02 1 604 62 65 GLN HB2 H 1.888 0.02 2 605 62 65 GLN HB3 H 1.789 0.02 2 606 62 65 GLN HG2 H 2.110 0.02 2 607 62 65 GLN HG3 H 2.083 0.02 2 608 62 65 GLN HE21 H 6.926 0.02 2 609 62 65 GLN HE22 H 6.963 0.02 2 610 62 65 GLN C C 172.661 0.10 1 611 62 65 GLN CA C 53.337 0.10 1 612 62 65 GLN CB C 32.070 0.10 1 613 62 65 GLN CD C 179.294 0.10 1 614 62 65 GLN N N 117.924 0.10 1 615 62 65 GLN NE2 N 111.599 0.10 1 616 63 66 LYS H H 8.372 0.02 1 617 63 66 LYS HA H 5.280 0.02 1 618 63 66 LYS HB2 H 1.661 0.02 2 619 63 66 LYS HB3 H 1.519 0.02 2 620 63 66 LYS HG2 H 1.402 0.02 2 621 63 66 LYS HG3 H 1.319 0.02 2 622 63 66 LYS HD2 H 1.421 0.02 2 623 63 66 LYS HD3 H 0.722 0.02 2 624 63 66 LYS HE2 H 2.835 0.02 2 625 63 66 LYS C C 175.186 0.10 1 626 63 66 LYS CA C 54.110 0.10 1 627 63 66 LYS CB C 34.749 0.10 1 628 63 66 LYS CG C 24.66 0.10 1 629 63 66 LYS CD C 29.90 0.10 1 630 63 66 LYS CE C 41.95 0.10 1 631 63 66 LYS N N 121.430 0.10 1 632 64 67 ILE H H 9.146 0.02 1 633 64 67 ILE HA H 4.442 0.02 1 634 64 67 ILE HB H 1.811 0.02 1 635 64 67 ILE HG12 H 1.390 0.02 2 636 64 67 ILE HG13 H 1.061 0.02 2 637 64 67 ILE HG2 H 0.795 0.02 1 638 64 67 ILE HD1 H 0.743 0.02 1 639 64 67 ILE C C 175.145 0.10 1 640 64 67 ILE CA C 60.119 0.10 1 641 64 67 ILE CB C 40.889 0.10 1 642 64 67 ILE CG1 C 27.12 0.10 1 643 64 67 ILE CG2 C 17.26 0.10 1 644 64 67 ILE CD1 C 13.07 0.10 1 645 64 67 ILE N N 124.124 0.10 1 646 65 68 LEU H H 8.846 0.02 1 647 65 68 LEU HA H 3.847 0.02 1 648 65 68 LEU HB2 H 1.000 0.02 2 649 65 68 LEU HB3 H 1.658 0.02 2 650 65 68 LEU HG H 0.837 0.02 1 651 65 68 LEU HD1 H 0.623 0.02 1 652 65 68 LEU HD2 H -0.079 0.02 1 653 65 68 LEU C C 175.042 0.10 1 654 65 68 LEU CA C 54.393 0.10 1 655 65 68 LEU CB C 42.295 0.10 1 656 65 68 LEU CG C 26.44 0.10 1 657 65 68 LEU CD1 C 21.15 0.10 2 658 65 68 LEU CD2 C 26.63 0.10 2 659 65 68 LEU N N 131.264 0.10 1 660 66 69 ASN H H 8.735 0.02 1 661 66 69 ASN HA H 4.757 0.02 1 662 66 69 ASN HB2 H 2.698 0.02 2 663 66 69 ASN HB3 H 3.240 0.02 2 664 66 69 ASN HD21 H 7.436 0.02 2 665 66 69 ASN HD22 H 6.959 0.02 2 666 66 69 ASN CA C 52.206 0.10 1 667 66 69 ASN CB C 38.62 0.10 1 668 66 69 ASN N N 127.738 0.10 1 669 66 69 ASN ND2 N 113.601 0.10 1 670 67 70 LYS H H 8.847 0.02 1 671 67 70 LYS HA H 3.937 0.02 1 672 67 70 LYS HB2 H 2.052 0.02 2 673 67 70 LYS HB3 H 1.720 0.02 2 674 67 70 LYS HG2 H 1.260 0.02 2 675 67 70 LYS HD2 H 1.710 0.02 2 676 67 70 LYS HD3 H 2.052 0.02 2 677 67 70 LYS HE2 H 2.912 0.02 2 678 67 70 LYS HE3 H 2.986 0.02 2 679 67 70 LYS C C 176.264 0.10 1 680 67 70 LYS CA C 58.688 0.10 1 681 67 70 LYS CB C 32.103 0.10 1 682 67 70 LYS N N 125.939 0.10 1 683 68 71 LYS H H 8.370 0.02 1 684 68 71 LYS HA H 4.232 0.02 1 685 68 71 LYS HB2 H 1.990 0.02 2 686 68 71 LYS HB3 H 1.917 0.02 2 687 68 71 LYS HG2 H 1.397 0.02 2 688 68 71 LYS HG3 H 1.505 0.02 2 689 68 71 LYS HD2 H 1.699 0.02 2 690 68 71 LYS HE2 H 2.992 0.02 2 691 68 71 LYS C C 178.319 0.10 1 692 68 71 LYS CA C 58.615 0.10 1 693 68 71 LYS CB C 32.270 0.10 1 694 68 71 LYS N N 118.928 0.10 1 695 69 72 THR H H 7.111 0.02 1 696 69 72 THR HA H 4.284 0.02 1 697 69 72 THR HB H 4.372 0.02 1 698 69 72 THR HG2 H 1.043 0.02 1 699 69 72 THR C C 174.982 0.10 1 700 69 72 THR CA C 60.992 0.10 1 701 69 72 THR CB C 69.471 0.10 1 702 69 72 THR CG2 C 22.43 0.10 1 703 69 72 THR N N 105.649 0.10 1 704 70 73 CYS H H 8.243 0.02 1 705 70 73 CYS HA H 4.277 0.02 1 706 70 73 CYS HB2 H 2.923 0.02 2 707 70 73 CYS HB3 H 3.017 0.02 2 708 70 73 CYS C C 173.398 0.10 1 709 70 73 CYS CA C 55.469 0.10 1 710 70 73 CYS CB C 35.693 0.10 1 711 70 73 CYS N N 119.729 0.10 1 712 71 74 THR H H 7.342 0.02 1 713 71 74 THR HA H 4.747 0.02 1 714 71 74 THR HB H 4.035 0.02 1 715 71 74 THR HG2 H 1.131 0.02 1 716 71 74 THR C C 173.681 0.10 1 717 71 74 THR CA C 59.538 0.10 1 718 71 74 THR CB C 72.384 0.10 1 719 71 74 THR CG2 C 22.01 0.10 1 720 71 74 THR N N 108.284 0.10 1 721 72 75 TYR H H 9.525 0.02 1 722 72 75 TYR HA H 5.425 0.02 1 723 72 75 TYR HB2 H 2.783 0.02 2 724 72 75 TYR HB3 H 3.144 0.02 2 725 72 75 TYR HD1 H 7.155 0.02 3 726 72 75 TYR HE1 H 6.737 0.02 3 727 72 75 TYR C C 176.458 0.10 1 728 72 75 TYR CA C 58.598 0.10 1 729 72 75 TYR CB C 41.824 0.10 1 730 72 75 TYR N N 123.289 0.10 1 731 73 76 THR H H 8.734 0.02 1 732 73 76 THR HA H 4.712 0.02 1 733 73 76 THR HB H 4.075 0.02 1 734 73 76 THR HG2 H 1.239 0.02 1 735 73 76 THR C C 172.875 0.10 1 736 73 76 THR CA C 60.372 0.10 1 737 73 76 THR CB C 71.391 0.10 1 738 73 76 THR CG2 C 22.19 0.10 1 739 73 76 THR N N 113.841 0.10 1 740 74 77 VAL H H 8.435 0.02 1 741 74 77 VAL HA H 4.741 0.02 1 742 74 77 VAL HB H 1.624 0.02 1 743 74 77 VAL HG1 H 0.215 0.02 1 744 74 77 VAL HG2 H 0.026 0.02 1 745 74 77 VAL C C 175.333 0.10 1 746 74 77 VAL CA C 61.716 0.10 1 747 74 77 VAL CB C 32.032 0.10 1 748 74 77 VAL CG1 C 22.09 0.10 2 749 74 77 VAL CG2 C 22.69 0.10 2 750 74 77 VAL N N 124.490 0.10 1 751 75 78 VAL H H 8.411 0.02 1 752 75 78 VAL HA H 5.285 0.02 1 753 75 78 VAL HB H 2.301 0.02 1 754 75 78 VAL HG1 H 0.791 0.02 1 755 75 78 VAL HG2 H 0.748 0.02 1 756 75 78 VAL C C 175.800 0.10 1 757 75 78 VAL CA C 58.277 0.10 1 758 75 78 VAL CB C 36.282 0.10 1 759 75 78 VAL CG1 C 21.74 0.10 2 760 75 78 VAL CG2 C 18.43 0.10 2 761 75 78 VAL N N 119.735 0.10 1 762 76 79 GLU H H 8.352 0.02 1 763 76 79 GLU HA H 4.345 0.02 1 764 76 79 GLU HB2 H 2.210 0.02 2 765 76 79 GLU HB3 H 2.078 0.02 2 766 76 79 GLU HG2 H 2.408 0.02 2 767 76 79 GLU HG3 H 2.085 0.02 2 768 76 79 GLU C C 178.111 0.10 1 769 76 79 GLU CA C 58.049 0.10 1 770 76 79 GLU CB C 29.499 0.10 1 771 76 79 GLU N N 122.225 0.10 1 772 77 80 LYS H H 8.664 0.02 1 773 77 80 LYS HA H 3.875 0.02 1 774 77 80 LYS HB2 H 1.818 0.02 2 775 77 80 LYS HG2 H 0.999 0.02 2 776 77 80 LYS HG3 H 1.201 0.02 2 777 77 80 LYS HD2 H 1.574 0.02 2 778 77 80 LYS HE2 H 2.818 0.02 2 779 77 80 LYS C C 178.707 0.10 1 780 77 80 LYS CA C 59.721 0.10 1 781 77 80 LYS CB C 33.072 0.10 1 782 77 80 LYS CG C 27.23 0.10 1 783 77 80 LYS N N 122.438 0.10 1 784 78 81 LYS H H 8.172 0.02 1 785 78 81 LYS HA H 4.252 0.02 1 786 78 81 LYS HB2 H 1.924 0.02 2 787 78 81 LYS HB3 H 1.822 0.02 2 788 78 81 LYS HG2 H 1.572 0.02 2 789 78 81 LYS HG3 H 1.452 0.02 2 790 78 81 LYS HE2 H 3.008 0.02 2 791 78 81 LYS C C 176.139 0.10 1 792 78 81 LYS CA C 56.709 0.10 1 793 78 81 LYS CB C 32.661 0.10 1 794 78 81 LYS N N 114.152 0.10 1 795 79 82 ASP H H 6.696 0.02 1 796 79 82 ASP HA H 4.871 0.02 1 797 79 82 ASP HB2 H 2.463 0.02 2 798 79 82 ASP HB3 H 2.920 0.02 2 799 79 82 ASP CA C 51.680 0.10 1 800 79 82 ASP CB C 41.46 0.10 1 801 79 82 ASP N N 114.886 0.10 1 802 80 83 PRO HA H 4.572 0.02 1 803 80 83 PRO HB2 H 2.265 0.02 2 804 80 83 PRO HG2 H 1.956 0.02 2 805 80 83 PRO HG3 H 1.944 0.02 2 806 80 83 PRO HD2 H 3.468 0.02 2 807 80 83 PRO HD3 H 3.800 0.02 2 808 80 83 PRO C C 176.319 0.10 1 809 80 83 PRO CA C 63.645 0.10 1 810 80 83 PRO CB C 31.767 0.10 1 811 80 83 PRO CG C 27.30 0.10 1 812 80 83 PRO CD C 50.52 0.10 1 813 81 84 GLY H H 8.128 0.02 1 814 81 84 GLY HA2 H 3.652 0.02 2 815 81 84 GLY HA3 H 4.148 0.02 2 816 81 84 GLY C C 173.879 0.10 1 817 81 84 GLY CA C 45.293 0.10 1 818 81 84 GLY N N 105.995 0.10 1 819 82 85 LYS H H 8.199 0.02 1 820 82 85 LYS HA H 4.633 0.02 1 821 82 85 LYS HB2 H 1.726 0.02 2 822 82 85 LYS HB3 H 1.851 0.02 2 823 82 85 LYS HG2 H 1.367 0.02 2 824 82 85 LYS HG3 H 1.324 0.02 2 825 82 85 LYS HD2 H 1.664 0.02 2 826 82 85 LYS HE2 H 3.008 0.02 2 827 82 85 LYS C C 175.198 0.10 1 828 82 85 LYS CA C 54.643 0.10 1 829 82 85 LYS CB C 33.778 0.10 1 830 82 85 LYS N N 124.275 0.10 1 831 83 86 THR H H 8.114 0.02 1 832 83 86 THR HA H 4.767 0.02 1 833 83 86 THR HB H 4.311 0.02 1 834 83 86 THR HG2 H 1.304 0.02 1 835 83 86 THR C C 175.126 0.10 1 836 83 86 THR CA C 61.776 0.10 1 837 83 86 THR CB C 70.358 0.10 1 838 83 86 THR CG2 C 22.37 0.10 1 839 83 86 THR N N 115.953 0.10 1 840 84 87 CYS H H 8.02 0.02 1 841 84 87 CYS HA H 4.916 0.02 1 842 84 87 CYS HB2 H 3.046 0.02 2 843 84 87 CYS HB3 H 3.248 0.02 2 844 84 87 CYS C C 172.677 0.10 1 845 84 87 CYS CA C 54.550 0.10 1 846 84 87 CYS CB C 47.811 0.10 1 847 84 87 CYS N N 119.968 0.10 1 848 85 88 ASP H H 8.350 0.02 1 849 85 88 ASP HA H 4.518 0.02 1 850 85 88 ASP HB2 H 2.609 0.02 2 851 85 88 ASP HB3 H 2.490 0.02 2 852 85 88 ASP C C 175.166 0.10 1 853 85 88 ASP CA C 55.238 0.10 1 854 85 88 ASP CB C 41.588 0.10 1 855 85 88 ASP N N 122.353 0.10 1 856 86 89 VAL H H 8.095 0.02 1 857 86 89 VAL HA H 4.217 0.02 1 858 86 89 VAL HB H 2.005 0.02 1 859 86 89 VAL HG1 H 0.421 0.02 1 860 86 89 VAL HG2 H 0.619 0.02 1 861 86 89 VAL C C 176.387 0.10 1 862 86 89 VAL CA C 61.017 0.10 1 863 86 89 VAL CB C 34.855 0.10 1 864 86 89 VAL CG1 C 21.10 0.10 2 865 86 89 VAL CG2 C 22.29 0.10 2 866 86 89 VAL N N 119.986 0.10 1 867 87 90 THR H H 8.185 0.02 1 868 87 90 THR HA H 4.371 0.02 1 869 87 90 THR HB H 4.352 0.02 1 870 87 90 THR HG2 H 1.170 0.02 1 871 87 90 THR C C 174.574 0.10 1 872 87 90 THR CA C 63.172 0.10 1 873 87 90 THR CB C 69.382 0.10 1 874 87 90 THR CG2 C 21.79 0.10 1 875 87 90 THR N N 117.013 0.10 1 876 88 91 GLY H H 7.449 0.02 1 877 88 91 GLY HA2 H 3.745 0.02 2 878 88 91 GLY HA3 H 4.205 0.02 2 879 88 91 GLY C C 170.051 0.10 1 880 88 91 GLY CA C 45.410 0.10 1 881 88 91 GLY N N 110.579 0.10 1 882 89 92 TRP H H 8.093 0.02 1 883 89 92 TRP HA H 5.171 0.02 1 884 89 92 TRP HB2 H 2.854 0.02 2 885 89 92 TRP HB3 H 2.941 0.02 2 886 89 92 TRP HD1 H 7.093 0.02 1 887 89 92 TRP HE1 H 10.138 0.02 1 888 89 92 TRP HE3 H 7.209 0.02 1 889 89 92 TRP HZ2 H 7.496 0.02 1 890 89 92 TRP HZ3 H 7.109 0.02 1 891 89 92 TRP HH2 H 7.196 0.02 1 892 89 92 TRP C C 176.022 0.10 1 893 89 92 TRP CA C 56.150 0.10 1 894 89 92 TRP CB C 32.191 0.10 1 895 89 92 TRP N N 119.559 0.10 1 896 89 92 TRP NE1 N 130.821 0.10 1 897 90 93 VAL H H 9.334 0.02 1 898 90 93 VAL HA H 4.381 0.02 1 899 90 93 VAL HB H 2.056 0.02 1 900 90 93 VAL HG1 H 0.904 0.02 1 901 90 93 VAL HG2 H 0.872 0.02 1 902 90 93 VAL C C 174.209 0.10 1 903 90 93 VAL CA C 61.837 0.10 1 904 90 93 VAL CB C 34.385 0.10 1 905 90 93 VAL CG1 C 21.54 0.10 2 906 90 93 VAL CG2 C 20.81 0.10 2 907 90 93 VAL N N 124.266 0.10 1 908 91 94 LEU H H 7.964 0.02 1 909 91 94 LEU HA H 4.360 0.02 1 910 91 94 LEU HB2 H 1.467 0.02 2 911 91 94 LEU HB3 H 1.631 0.02 2 912 91 94 LEU HG H 1.577 0.02 1 913 91 94 LEU HD1 H 0.836 0.02 1 914 91 94 LEU CA C 57.035 0.10 1 915 91 94 LEU CB C 44.45 0.10 1 916 91 94 LEU CD1 C 24.70 0.10 2 917 91 94 LEU N N 133.316 0.10 1 stop_ save_