data_5323 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Tenebrio molitor Antifreeze Protein ; _BMRB_accession_number 5323 _BMRB_flat_file_name bmr5323.str _Entry_type original _Submission_date 2002-03-16 _Accession_date 2002-03-18 _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 Daley M. E. . 2 Spyracopoulos L. . . 3 Jia Z. . . 4 Davies P. L. . 5 Sykes B. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 362 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-05-10 original BMRB . stop_ _Original_release_date 2002-03-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Dynamics of a beta-Helical Antifreeze Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11969412 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Daley M. E. . 2 Spyracopoulos L. . . 3 Jia Z. . . 4 Davies P. L. . 5 Sykes B. D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5515 _Page_last 5525 _Year 2002 _Details . loop_ _Keyword beta-helix stop_ save_ ################################## # Molecular system description # ################################## save_system_TmAFP_or_TmTHP _Saveframe_category molecular_system _Mol_system_name 'Thermal hysteresis protein isoform YL-1 (2-14)' _Abbreviation_common 'TmAFP or TmTHP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Thermal hysteresis protein isoform YL-1 (2-14)' $TmAFP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'antifreeze protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TmAFP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tenebrio molitor antifreeze protein' _Abbreviation_common TmAFP _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; QCTGGADCTSCTGACTGCGN CPNAVTCTNSQHCVKANTCT GSTDCNTAQTCTNSKDCFEA NTCTDSTNCYKATACTNSSG CPGH ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 CYS 3 THR 4 GLY 5 GLY 6 ALA 7 ASP 8 CYS 9 THR 10 SER 11 CYS 12 THR 13 GLY 14 ALA 15 CYS 16 THR 17 GLY 18 CYS 19 GLY 20 ASN 21 CYS 22 PRO 23 ASN 24 ALA 25 VAL 26 THR 27 CYS 28 THR 29 ASN 30 SER 31 GLN 32 HIS 33 CYS 34 VAL 35 LYS 36 ALA 37 ASN 38 THR 39 CYS 40 THR 41 GLY 42 SER 43 THR 44 ASP 45 CYS 46 ASN 47 THR 48 ALA 49 GLN 50 THR 51 CYS 52 THR 53 ASN 54 SER 55 LYS 56 ASP 57 CYS 58 PHE 59 GLU 60 ALA 61 ASN 62 THR 63 CYS 64 THR 65 ASP 66 SER 67 THR 68 ASN 69 CYS 70 TYR 71 LYS 72 ALA 73 THR 74 ALA 75 CYS 76 THR 77 ASN 78 SER 79 SER 80 GLY 81 CYS 82 PRO 83 GLY 84 HIS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1EZG 'Crystal Structure Of Antifreeze Protein From The Beetle, Tenebrio Molitor' 100.00 84 100.00 100.00 2.37e-36 PDB 1L1I 'Solution Structure Of The Tenebrio Molitor Antifreeze Protein' 100.00 84 100.00 100.00 2.37e-36 GenBank AAB70750 'thermal hysteresis protein isoform YL-1 (2-14) precursor [Tenebrio molitor]' 100.00 112 100.00 100.00 5.60e-37 GenBank ABA46869 'thermal hysteresis protein isoform AFP84a [Tenebrio molitor]' 100.00 84 98.81 100.00 5.55e-36 GenBank ABB29471 'thermal hysteresis protein isoform AFP84b [Tenebrio molitor]' 100.00 84 98.81 100.00 5.55e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TmAFP 'yellow mealworm beetle' 7067 Eukaryota Metazoa Tenebrio molitor 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 $TmAFP 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TmAFP 0.4 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TmAFP 1.0 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TmAFP 1.0 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version sgi6 loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 4.1.2 loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-edited_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_3D_15N-edited_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label . save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_13C-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 5.5 0.1 n/a pressure 1 . atm temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329144 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-edited TOCSY' HNHA HNHB '3D 15N-edited NOESY' '2D TOCSY' '2D NOESY' 13C-HSQC 15N-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Thermal hysteresis protein isoform YL-1 (2-14)' _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 . 2 CYS HA H 4.920 0.03 1 2 . 3 THR N N 114.111 0.4 1 3 . 3 THR H H 7.800 0.03 1 4 . 3 THR HA H 5.288 0.03 1 5 . 3 THR HB H 4.135 0.03 1 6 . 3 THR HG2 H 1.148 0.03 1 7 . 4 GLY N N 111.910 0.4 1 8 . 4 GLY H H 8.143 0.03 1 9 . 4 GLY HA3 H 4.158 0.03 2 10 . 4 GLY HA2 H 3.999 0.03 2 11 . 5 GLY N N 103.175 0.4 1 12 . 5 GLY H H 7.712 0.03 1 13 . 5 GLY HA3 H 4.213 0.03 2 14 . 5 GLY HA2 H 4.007 0.03 2 15 . 6 ALA N N 120.946 0.4 1 16 . 6 ALA H H 8.309 0.03 1 17 . 6 ALA HA H 4.473 0.03 1 18 . 6 ALA HB H 1.440 0.03 1 19 . 7 ASP N N 115.106 0.4 1 20 . 7 ASP H H 8.121 0.03 1 21 . 7 ASP HA H 4.954 0.03 1 22 . 7 ASP HB3 H 2.915 0.03 2 23 . 7 ASP HB2 H 2.598 0.03 2 24 . 8 CYS N N 125.780 0.4 1 25 . 8 CYS H H 8.547 0.03 1 26 . 8 CYS HA H 5.193 0.03 1 27 . 8 CYS HB3 H 4.264 0.03 2 28 . 8 CYS HB2 H 3.320 0.03 2 29 . 9 THR N N 122.134 0.4 1 30 . 9 THR H H 8.847 0.03 1 31 . 9 THR HA H 4.673 0.03 1 32 . 9 THR HB H 3.640 0.03 1 33 . 9 THR HG2 H 1.175 0.03 1 34 . 10 SER N N 111.052 0.4 1 35 . 10 SER H H 8.200 0.03 1 36 . 10 SER HA H 4.225 0.03 1 37 . 10 SER HB3 H 4.050 0.03 2 38 . 10 SER HB2 H 3.970 0.03 2 39 . 11 CYS N N 120.668 0.4 1 40 . 11 CYS H H 7.907 0.03 1 41 . 11 CYS HA H 4.444 0.03 1 42 . 11 CYS HB3 H 3.708 0.03 2 43 . 11 CYS HB2 H 3.628 0.03 2 44 . 12 THR N N 121.145 0.4 1 45 . 12 THR H H 8.070 0.03 1 46 . 12 THR HA H 4.768 0.03 1 47 . 12 THR HB H 4.670 0.03 1 48 . 12 THR HG2 H 1.155 0.03 1 49 . 13 GLY N N 111.965 0.4 1 50 . 13 GLY H H 7.374 0.03 1 51 . 13 GLY HA3 H 4.634 0.03 2 52 . 13 GLY HA2 H 3.518 0.03 2 53 . 14 ALA N N 130.498 0.4 1 54 . 14 ALA H H 8.428 0.03 1 55 . 14 ALA HA H 4.822 0.03 1 56 . 14 ALA HB H 1.131 0.03 1 57 . 15 CYS N N 126.655 0.4 1 58 . 15 CYS H H 8.704 0.03 1 59 . 15 CYS HA H 5.336 0.03 1 60 . 15 CYS HB3 H 3.732 0.03 2 61 . 15 CYS HB2 H 3.639 0.03 2 62 . 16 THR N N 122.740 0.4 1 63 . 16 THR H H 9.228 0.03 1 64 . 16 THR HA H 5.268 0.03 1 65 . 16 THR HB H 3.965 0.03 1 66 . 16 THR HG2 H 1.126 0.03 1 67 . 17 GLY N N 114.800 0.4 1 68 . 17 GLY H H 8.246 0.03 1 69 . 17 GLY HA3 H 4.288 0.03 2 70 . 17 GLY HA2 H 3.886 0.03 2 71 . 18 CYS N N 118.500 0.4 1 72 . 18 CYS H H 8.178 0.03 1 73 . 18 CYS HA H 5.270 0.03 1 74 . 18 CYS HB3 H 3.390 0.03 2 75 . 18 CYS HB2 H 2.384 0.03 2 76 . 19 GLY N N 109.200 0.4 1 77 . 19 GLY H H 8.397 0.03 1 78 . 19 GLY HA3 H 4.282 0.03 2 79 . 19 GLY HA2 H 3.877 0.03 2 80 . 20 ASN N N 113.100 0.4 1 81 . 20 ASN H H 6.662 0.03 1 82 . 20 ASN HA H 4.868 0.03 1 83 . 20 ASN HB3 H 3.143 0.03 2 84 . 20 ASN HB2 H 3.059 0.03 2 85 . 20 ASN ND2 N 111.442 0.4 1 86 . 20 ASN HD21 H 7.439 0.03 2 87 . 20 ASN HD22 H 6.627 0.03 2 88 . 21 CYS N N 123.100 0.4 1 89 . 21 CYS H H 8.397 0.03 1 90 . 21 CYS HA H 5.207 0.03 1 91 . 21 CYS HB3 H 3.703 0.03 2 92 . 21 CYS HB2 H 3.376 0.03 2 93 . 22 PRO HA H 5.075 0.03 1 94 . 22 PRO HB3 H 2.730 0.03 2 95 . 22 PRO HB2 H 2.670 0.03 2 96 . 22 PRO HG3 H 2.680 0.03 2 97 . 22 PRO HG2 H 2.640 0.03 2 98 . 22 PRO HD3 H 3.730 0.03 2 99 . 22 PRO HD2 H 3.640 0.03 2 100 . 23 ASN N N 115.193 0.4 1 101 . 23 ASN H H 8.964 0.03 1 102 . 23 ASN HA H 5.028 0.03 1 103 . 23 ASN HB3 H 2.710 0.03 2 104 . 23 ASN HB2 H 2.433 0.03 2 105 . 23 ASN ND2 N 116.764 0.4 1 106 . 23 ASN HD21 H 8.132 0.03 2 107 . 23 ASN HD22 H 7.271 0.03 2 108 . 24 ALA N N 124.552 0.4 1 109 . 24 ALA H H 6.755 0.03 1 110 . 24 ALA HA H 4.023 0.03 1 111 . 24 ALA HB H 1.663 0.03 1 112 . 25 VAL N N 115.600 0.4 1 113 . 25 VAL H H 8.075 0.03 1 114 . 25 VAL HA H 4.339 0.03 1 115 . 25 VAL HB H 2.229 0.03 1 116 . 25 VAL HG2 H 1.069 0.03 1 117 . 25 VAL HG1 H 1.069 0.03 1 118 . 26 THR N N 113.400 0.4 1 119 . 26 THR H H 7.745 0.03 1 120 . 26 THR HA H 4.970 0.03 1 121 . 26 THR HB H 3.970 0.03 1 122 . 26 THR HG2 H 1.186 0.03 1 123 . 27 CYS N N 120.860 0.4 1 124 . 27 CYS H H 8.190 0.03 1 125 . 27 CYS HA H 5.205 0.03 1 126 . 27 CYS HB3 H 3.644 0.03 2 127 . 27 CYS HB2 H 3.441 0.03 2 128 . 28 THR N N 120.332 0.4 1 129 . 28 THR H H 8.494 0.03 1 130 . 28 THR HA H 5.194 0.03 1 131 . 28 THR HB H 3.972 0.03 1 132 . 28 THR HG2 H 1.125 0.03 1 133 . 29 ASN N N 128.927 0.4 1 134 . 29 ASN H H 9.176 0.03 1 135 . 29 ASN HA H 5.008 0.03 1 136 . 29 ASN HB3 H 3.101 0.03 2 137 . 29 ASN HB2 H 2.816 0.03 2 138 . 29 ASN ND2 N 111.780 0.4 1 139 . 29 ASN HD21 H 7.644 0.03 2 140 . 29 ASN HD22 H 6.777 0.03 2 141 . 30 SER N N 112.250 0.4 1 142 . 30 SER H H 8.236 0.03 1 143 . 30 SER HA H 5.489 0.03 1 144 . 30 SER HB3 H 4.491 0.03 2 145 . 30 SER HB2 H 3.225 0.03 2 146 . 31 GLN N N 116.850 0.4 1 147 . 31 GLN H H 7.529 0.03 1 148 . 31 GLN HA H 5.147 0.03 1 149 . 31 GLN HB3 H 1.885 0.03 2 150 . 31 GLN HB2 H 1.334 0.03 2 151 . 31 GLN HG3 H 2.182 0.03 1 152 . 31 GLN HG2 H 2.182 0.03 1 153 . 32 HIS N N 114.750 0.4 1 154 . 32 HIS H H 7.519 0.03 1 155 . 32 HIS HA H 4.721 0.03 1 156 . 32 HIS HB3 H 3.713 0.03 2 157 . 32 HIS HB2 H 3.577 0.03 2 158 . 33 CYS N N 119.710 0.4 1 159 . 33 CYS H H 7.805 0.03 1 160 . 33 CYS HA H 4.844 0.03 1 161 . 33 CYS HB3 H 3.844 0.03 2 162 . 33 CYS HB2 H 2.999 0.03 2 163 . 34 VAL N N 111.820 0.4 1 164 . 34 VAL H H 7.086 0.03 1 165 . 34 VAL HA H 4.324 0.03 1 166 . 34 VAL HB H 2.370 0.03 1 167 . 34 VAL HG2 H 1.035 0.03 1 168 . 34 VAL HG1 H 1.035 0.03 1 169 . 35 LYS N N 121.916 0.4 1 170 . 35 LYS H H 8.675 0.03 1 171 . 35 LYS HA H 4.393 0.03 1 172 . 35 LYS HB3 H 1.603 0.03 1 173 . 35 LYS HB2 H 1.603 0.03 1 174 . 35 LYS HG3 H 1.391 0.03 1 175 . 35 LYS HG2 H 1.391 0.03 1 176 . 35 LYS HD3 H 1.840 0.03 1 177 . 35 LYS HD2 H 1.840 0.03 1 178 . 35 LYS HE3 H 3.060 0.03 1 179 . 35 LYS HE2 H 3.060 0.03 1 180 . 36 ALA N N 125.075 0.4 1 181 . 36 ALA H H 6.915 0.03 1 182 . 36 ALA HA H 4.164 0.03 1 183 . 36 ALA HB H 1.308 0.03 1 184 . 37 ASN N N 117.052 0.4 1 185 . 37 ASN H H 9.440 0.03 1 186 . 37 ASN HA H 4.861 0.03 1 187 . 37 ASN HB3 H 3.023 0.03 2 188 . 37 ASN HB2 H 2.946 0.03 2 189 . 37 ASN ND2 N 113.281 0.4 1 190 . 37 ASN HD21 H 7.838 0.03 2 191 . 37 ASN HD22 H 7.021 0.03 2 192 . 38 THR N N 112.560 0.4 1 193 . 38 THR H H 7.256 0.03 1 194 . 38 THR HA H 5.030 0.03 1 195 . 38 THR HB H 3.946 0.03 1 196 . 38 THR HG2 H 1.181 0.03 1 197 . 39 CYS N N 122.773 0.4 1 198 . 39 CYS H H 8.188 0.03 1 199 . 39 CYS HA H 5.275 0.03 1 200 . 39 CYS HB3 H 3.666 0.03 2 201 . 39 CYS HB2 H 3.312 0.03 2 202 . 40 THR N N 119.635 0.4 1 203 . 40 THR H H 8.636 0.03 1 204 . 40 THR HA H 5.427 0.03 1 205 . 40 THR HB H 4.023 0.03 1 206 . 40 THR HG2 H 1.241 0.03 1 207 . 41 GLY N N 122.135 0.4 1 208 . 41 GLY H H 8.678 0.03 1 209 . 41 GLY HA3 H 4.666 0.03 2 210 . 41 GLY HA2 H 4.226 0.03 2 211 . 42 SER N N 112.903 0.4 1 212 . 42 SER H H 8.059 0.03 1 213 . 42 SER HA H 5.966 0.03 1 214 . 42 SER HB3 H 4.231 0.03 2 215 . 42 SER HB2 H 3.164 0.03 2 216 . 43 THR N N 109.295 0.4 1 217 . 43 THR H H 8.041 0.03 1 218 . 43 THR HA H 4.708 0.03 1 219 . 43 THR HB H 4.346 0.03 1 220 . 43 THR HG2 H 1.130 0.03 1 221 . 44 ASP N N 116.579 0.4 1 222 . 44 ASP H H 8.219 0.03 1 223 . 44 ASP HA H 4.032 0.03 1 224 . 44 ASP HB3 H 2.802 0.03 1 225 . 44 ASP HB2 H 2.802 0.03 1 226 . 45 CYS N N 118.323 0.4 1 227 . 45 CYS H H 7.522 0.03 1 228 . 45 CYS HA H 4.723 0.03 1 229 . 45 CYS HB3 H 3.548 0.03 2 230 . 45 CYS HB2 H 2.765 0.03 2 231 . 46 ASN N N 115.382 0.4 1 232 . 46 ASN H H 7.937 0.03 1 233 . 46 ASN HA H 4.219 0.03 1 234 . 46 ASN HB3 H 3.244 0.03 2 235 . 46 ASN HB2 H 2.554 0.03 2 236 . 47 THR N N 106.720 0.4 1 237 . 47 THR H H 9.133 0.03 1 238 . 47 THR HA H 4.516 0.03 1 239 . 47 THR HB H 4.915 0.03 1 240 . 47 THR HG2 H 1.224 0.03 1 241 . 48 ALA N N 127.830 0.4 1 242 . 48 ALA H H 6.798 0.03 1 243 . 48 ALA HA H 4.535 0.03 1 244 . 48 ALA HB H 1.249 0.03 1 245 . 49 GLN N N 118.330 0.4 1 246 . 49 GLN H H 8.940 0.03 1 247 . 49 GLN HA H 4.520 0.03 1 248 . 49 GLN HB3 H 2.256 0.03 1 249 . 49 GLN HB2 H 2.256 0.03 1 250 . 49 GLN HG3 H 2.598 0.03 1 251 . 49 GLN HG2 H 2.598 0.03 1 252 . 50 THR N N 112.434 0.4 1 253 . 50 THR H H 7.256 0.03 1 254 . 50 THR HA H 5.030 0.03 1 255 . 50 THR HB H 3.946 0.03 1 256 . 50 THR HG2 H 1.181 0.03 1 257 . 51 CYS N N 123.499 0.4 1 258 . 51 CYS H H 8.509 0.03 1 259 . 51 CYS HA H 5.133 0.03 1 260 . 51 CYS HB3 H 3.765 0.03 2 261 . 51 CYS HB2 H 3.176 0.03 2 262 . 52 THR N N 118.996 0.4 1 263 . 52 THR H H 8.562 0.03 1 264 . 52 THR HA H 5.016 0.03 1 265 . 52 THR HB H 4.044 0.03 1 266 . 52 THR HG2 H 1.245 0.03 1 267 . 53 ASN N N 130.384 0.4 1 268 . 53 ASN H H 9.296 0.03 1 269 . 53 ASN HA H 5.287 0.03 1 270 . 53 ASN HB3 H 3.161 0.03 2 271 . 53 ASN HB2 H 2.755 0.03 2 272 . 53 ASN ND2 N 110.782 0.4 1 273 . 53 ASN HD21 H 7.795 0.03 2 274 . 53 ASN HD22 H 6.820 0.03 2 275 . 54 SER N N 111.305 0.4 1 276 . 54 SER H H 8.387 0.03 1 277 . 54 SER HA H 5.720 0.03 1 278 . 54 SER HB3 H 4.012 0.03 2 279 . 54 SER HB2 H 3.127 0.03 2 280 . 55 LYS N N 118.085 0.4 1 281 . 55 LYS H H 7.965 0.03 1 282 . 55 LYS HA H 5.162 0.03 1 283 . 55 LYS HB3 H 1.627 0.03 1 284 . 55 LYS HB2 H 1.627 0.03 1 285 . 55 LYS HG3 H 1.470 0.03 2 286 . 55 LYS HG2 H 1.322 0.03 2 287 . 55 LYS HD3 H 1.750 0.03 1 288 . 55 LYS HD2 H 1.750 0.03 1 289 . 55 LYS HE3 H 2.900 0.03 1 290 . 55 LYS HE2 H 2.900 0.03 1 291 . 56 ASP N N 118.915 0.4 1 292 . 56 ASP H H 8.218 0.03 1 293 . 56 ASP HA H 3.676 0.03 1 294 . 56 ASP HB3 H 2.354 0.03 2 295 . 56 ASP HB2 H 1.817 0.03 2 296 . 57 CYS N N 119.750 0.4 1 297 . 57 CYS H H 7.366 0.03 1 298 . 57 CYS HA H 4.788 0.03 1 299 . 57 CYS HB3 H 3.933 0.03 2 300 . 57 CYS HB2 H 2.780 0.03 2 301 . 58 PHE N N 116.250 0.4 1 302 . 58 PHE H H 6.544 0.03 1 303 . 58 PHE HA H 4.675 0.03 1 304 . 58 PHE HB3 H 3.681 0.03 2 305 . 58 PHE HB2 H 3.275 0.03 2 306 . 58 PHE HD1 H 7.290 0.03 1 307 . 58 PHE HE1 H 7.390 0.03 1 308 . 58 PHE HZ H 7.310 0.03 1 309 . 58 PHE HE2 H 7.390 0.03 1 310 . 58 PHE HD2 H 7.290 0.03 1 311 . 59 GLU N N 113.290 0.4 1 312 . 59 GLU H H 8.675 0.03 1 313 . 59 GLU HA H 4.536 0.03 1 314 . 59 GLU HB3 H 2.312 0.03 2 315 . 59 GLU HB2 H 1.495 0.03 2 316 . 59 GLU HG3 H 2.493 0.03 1 317 . 59 GLU HG2 H 2.493 0.03 1 318 . 60 ALA N N 125.280 0.4 1 319 . 60 ALA H H 6.955 0.03 1 320 . 60 ALA HA H 4.412 0.03 1 321 . 60 ALA HB H 1.284 0.03 1 322 . 61 ASN N N 117.015 0.4 1 323 . 61 ASN H H 8.764 0.03 1 324 . 61 ASN HA H 4.973 0.03 1 325 . 61 ASN HB3 H 2.992 0.03 1 326 . 61 ASN HB2 H 2.992 0.03 1 327 . 61 ASN ND2 N 115.048 0.4 1 328 . 61 ASN HD21 H 7.888 0.03 2 329 . 61 ASN HD22 H 7.101 0.03 2 330 . 62 THR N N 115.253 0.4 1 331 . 62 THR H H 7.506 0.03 1 332 . 62 THR HA H 5.388 0.03 1 333 . 62 THR HB H 4.027 0.03 1 334 . 62 THR HG2 H 1.239 0.03 1 335 . 63 CYS N N 124.578 0.4 1 336 . 63 CYS H H 9.132 0.03 1 337 . 63 CYS HA H 5.376 0.03 1 338 . 63 CYS HB3 H 3.322 0.03 2 339 . 63 CYS HB2 H 3.213 0.03 2 340 . 64 THR N N 118.160 0.4 1 341 . 64 THR H H 8.453 0.03 1 342 . 64 THR HA H 5.167 0.03 1 343 . 64 THR HB H 3.971 0.03 1 344 . 64 THR HG2 H 1.225 0.03 1 345 . 65 ASP N N 132.380 0.4 1 346 . 65 ASP H H 8.888 0.03 1 347 . 65 ASP HA H 5.061 0.03 1 348 . 65 ASP HB3 H 3.153 0.03 2 349 . 65 ASP HB2 H 2.682 0.03 2 350 . 66 SER N N 112.303 0.4 1 351 . 66 SER H H 8.540 0.03 1 352 . 66 SER HA H 5.893 0.03 1 353 . 66 SER HB3 H 4.069 0.03 2 354 . 66 SER HB2 H 3.227 0.03 2 355 . 67 THR N N 108.875 0.4 1 356 . 67 THR H H 7.957 0.03 1 357 . 67 THR HA H 5.248 0.03 1 358 . 67 THR HB H 4.080 0.03 1 359 . 67 THR HG2 H 1.138 0.03 1 360 . 68 ASN N N 117.820 0.4 1 361 . 68 ASN H H 7.920 0.03 1 362 . 68 ASN HA H 3.634 0.03 1 363 . 68 ASN HB3 H 2.643 0.03 2 364 . 68 ASN HB2 H 2.529 0.03 2 365 . 69 CYS N N 116.603 0.4 1 366 . 69 CYS H H 8.156 0.03 1 367 . 69 CYS HA H 4.776 0.03 1 368 . 69 CYS HB3 H 3.655 0.03 2 369 . 69 CYS HB2 H 3.010 0.03 2 370 . 70 TYR N N 114.550 0.4 1 371 . 70 TYR H H 6.603 0.03 1 372 . 70 TYR HA H 4.825 0.03 1 373 . 70 TYR HB3 H 3.290 0.03 2 374 . 70 TYR HB2 H 3.000 0.03 2 375 . 70 TYR HD1 H 7.180 0.03 1 376 . 70 TYR HE1 H 6.500 0.03 1 377 . 70 TYR HE2 H 6.500 0.03 1 378 . 70 TYR HD2 H 7.180 0.03 1 379 . 71 LYS N N 117.730 0.4 1 380 . 71 LYS H H 9.618 0.03 1 381 . 71 LYS HA H 4.575 0.03 1 382 . 71 LYS HB3 H 1.974 0.03 2 383 . 71 LYS HB2 H 1.427 0.03 2 384 . 71 LYS HG3 H 1.626 0.03 1 385 . 71 LYS HG2 H 1.626 0.03 1 386 . 71 LYS HD3 H 1.725 0.03 1 387 . 71 LYS HD2 H 1.725 0.03 1 388 . 71 LYS HE3 H 3.050 0.03 1 389 . 71 LYS HE2 H 3.050 0.03 1 390 . 72 ALA N N 125.870 0.4 1 391 . 72 ALA H H 7.248 0.03 1 392 . 72 ALA HA H 4.342 0.03 1 393 . 72 ALA HB H 1.401 0.03 1 394 . 73 THR N N 114.510 0.4 1 395 . 73 THR H H 8.144 0.03 1 396 . 73 THR HA H 5.142 0.03 1 397 . 73 THR HB H 4.289 0.03 1 398 . 73 THR HG2 H 1.337 0.03 1 399 . 74 ALA N N 126.878 0.4 1 400 . 74 ALA H H 7.702 0.03 1 401 . 74 ALA HA H 4.724 0.03 1 402 . 74 ALA HB H 1.457 0.03 1 403 . 75 CYS N N 126.098 0.4 1 404 . 75 CYS H H 8.813 0.03 1 405 . 75 CYS HA H 5.091 0.03 1 406 . 75 CYS HB3 H 3.571 0.03 2 407 . 75 CYS HB2 H 2.654 0.03 2 408 . 76 THR N N 122.600 0.4 1 409 . 76 THR H H 8.787 0.03 1 410 . 76 THR HA H 4.601 0.03 1 411 . 76 THR HB H 4.145 0.03 1 412 . 76 THR HG2 H 1.324 0.03 1 413 . 77 ASN N N 123.070 0.4 1 414 . 77 ASN H H 7.849 0.03 1 415 . 77 ASN HA H 4.521 0.03 1 416 . 77 ASN HB3 H 3.325 0.03 2 417 . 77 ASN HB2 H 3.116 0.03 2 418 . 78 SER N N 110.045 0.4 1 419 . 78 SER H H 7.785 0.03 1 420 . 78 SER HA H 5.679 0.03 1 421 . 78 SER HB3 H 3.888 0.03 2 422 . 78 SER HB2 H 3.549 0.03 2 423 . 79 SER N N 117.130 0.4 1 424 . 79 SER H H 8.189 0.03 1 425 . 79 SER HA H 4.832 0.03 1 426 . 79 SER HB3 H 4.190 0.03 2 427 . 79 SER HB2 H 3.970 0.03 2 428 . 80 GLY N N 108.470 0.4 1 429 . 80 GLY H H 8.787 0.03 1 430 . 80 GLY HA3 H 3.873 0.03 2 431 . 80 GLY HA2 H 3.771 0.03 2 432 . 81 CYS N N 117.650 0.4 1 433 . 81 CYS H H 7.938 0.03 1 434 . 81 CYS HA H 4.973 0.03 1 435 . 81 CYS HB3 H 3.585 0.03 2 436 . 81 CYS HB2 H 2.955 0.03 2 437 . 82 PRO HA H 4.480 0.03 1 438 . 82 PRO HB3 H 2.280 0.03 2 439 . 82 PRO HB2 H 1.960 0.03 2 440 . 82 PRO HG3 H 1.880 0.03 1 441 . 82 PRO HG2 H 1.880 0.03 1 442 . 82 PRO HD3 H 3.950 0.03 2 443 . 82 PRO HD2 H 3.860 0.03 2 444 . 83 GLY N N 110.275 0.4 1 445 . 83 GLY H H 8.589 0.03 1 446 . 83 GLY HA3 H 3.927 0.03 1 447 . 83 GLY HA2 H 3.927 0.03 1 stop_ save_