data_27473 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Parameters for the Short Isoform of Hypogastrura harveyi "snow flea" Antifreeze Protein ; _BMRB_accession_number 27473 _BMRB_flat_file_name bmr27473.str _Entry_type original _Submission_date 2018-05-05 _Accession_date 2018-05-05 _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 Laurents Douglas V. . 2 Trevino Miguel . . 3 Mompean Miguel . . 4 Pantoja David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count H_exch_rates 1 assigned_chemical_shifts 1 coupling_constants 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "13C chemical shifts" 196 "15N chemical shifts" 72 "coupling constants" 64 "H exchange rates" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-16 original BMRB . stop_ _Original_release_date 2018-05-07 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Singular NMR Fingerprint of a Polyproline II Helical Bundle. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30430829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Trevino 'Miguel Angel' A. . 2 Pantoja-Uceda David . . 3 Menendez Margarita . . 4 Gomez 'M Victoria' V. . 5 Mompean Miguel . . 6 Laurents Douglas V. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 140 _Journal_issue 49 _Journal_ISSN 1520-5126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16988 _Page_last 17000 _Year 2018 _Details . loop_ _Keyword '15N Protein Dynamics' 'Conformational Stability' 'Low Complexity Domains' 'NMR Chemical Shifts' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hypogastrura harveyi Antifreeze Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hypogastrura harveyi Antifreeze Protein' $sfAFP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'anti-freeze protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_sfAFP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sfAFP _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; CKGADGAHGVNGCPGTAGAA GSVGGPGCDGGHGGNGGNGN PGCAGGVGGAGGASGGTGVG GRGGKGGSGTPKGADGAPGA P ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 LYS 3 GLY 4 ALA 5 ASP 6 GLY 7 ALA 8 HIS 9 GLY 10 VAL 11 ASN 12 GLY 13 CYS 14 PRO 15 GLY 16 THR 17 ALA 18 GLY 19 ALA 20 ALA 21 GLY 22 SER 23 VAL 24 GLY 25 GLY 26 PRO 27 GLY 28 CYS 29 ASP 30 GLY 31 GLY 32 HIS 33 GLY 34 GLY 35 ASN 36 GLY 37 GLY 38 ASN 39 GLY 40 ASN 41 PRO 42 GLY 43 CYS 44 ALA 45 GLY 46 GLY 47 VAL 48 GLY 49 GLY 50 ALA 51 GLY 52 GLY 53 ALA 54 SER 55 GLY 56 GLY 57 THR 58 GLY 59 VAL 60 GLY 61 GLY 62 ARG 63 GLY 64 GLY 65 LYS 66 GLY 67 GLY 68 SER 69 GLY 70 THR 71 PRO 72 LYS 73 GLY 74 ALA 75 ASP 76 GLY 77 ALA 78 PRO 79 GLY 80 ALA 81 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sfAFP 'Hypogastrura harveyi' 351090 Eukaryota Metazoa Hypogastrura harveyi stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $sfAFP 'recombinant technology' . Escherichia coli BL21(DE3) SHuffle PET45b+ 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 $sfAFP 0.35 mM '[U-95% 13C; U-90% 15N]' 'sodium chloride' 10 mM 'natural abundance' 'sodium dihydrogen phosphate' 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sfAFP 0.35 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' 'sodium dihydrogen phosphate' 5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sfAFP 0.35 mM '[U-95% 13C; U-90% 15N]' 'sodium chloride' 10 mM 'natural abundance' 'sodium dihydrogen phosphate' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.13 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details ; NMRFAM-SPARKY 1.4NMRFAM-SPARKY citation: Bioinformatics. 2015 Apr 15; 31(8):1325-7. Epub 2014 Dec 12 NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy. Lee W, Tonelli M, Markley JL ; save_ save_Dynamics_Center _Saveframe_category software _Name Dynamics_Center _Version 2.5.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' 'WWW: http://www.bruker-biospin.com' peter.neidig@bruker.com stop_ loop_ _Task 'data analysis' stop_ _Details ; +49 (721) 5161 6984 Fax: +49 (721) 5161 91 6984 E-mail: nmr-support@bruker.de ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Equipped with triple resonance cryoprobe and Z-gradients' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Equipped with cryoprobe and Z-gradients.' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.030 0.001 M pH 6.13 0.01 pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.030 0.001 M pH 6.13 0.01 pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.030 0.001 M pH 5.12 0.01 pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Hypogastrura harveyi Antifreeze Protein' _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 2 LYS H H 8.238 0.007 1 2 2 2 LYS HA H 4.03 0.01 1 3 2 2 LYS C C 177.97 0.05 1 4 2 2 LYS CA C 56.19 0.02 1 5 2 2 LYS CB C 32.74 0.08 1 6 2 2 LYS N N 119.30 0.05 1 7 3 3 GLY H H 9.114 0.007 1 8 3 3 GLY HA2 H 3.23 0.01 2 9 3 3 GLY HA3 H 3.83 0.01 2 10 3 3 GLY C C 173.64 0.02 1 11 3 3 GLY CA C 44.68 0.05 1 12 3 3 GLY N N 110.70 0.05 1 13 4 4 ALA H H 8.252 0.007 1 14 4 4 ALA HA H 4.276 0.01 1 15 4 4 ALA C C 176.42 0.02 1 16 4 4 ALA CA C 52.03 0.05 1 17 4 4 ALA CB C 19.10 0.08 1 18 4 4 ALA N N 126.20 0.05 1 19 5 5 ASP H H 8.394 0.007 1 20 5 5 ASP HA H 4.74 0.01 1 21 5 5 ASP C C 177.96 0.02 1 22 5 5 ASP CA C 53.67 0.05 1 23 5 5 ASP CB C 41.04 0.07 1 24 5 5 ASP N N 119.8 0.05 1 25 6 6 GLY H H 9.222 0.007 1 26 6 6 GLY HA2 H 3.192 0.01 2 27 6 6 GLY HA3 H 3.748 0.01 2 28 6 6 GLY C C 173.23 0.02 1 29 6 6 GLY CA C 44.59 0.05 1 30 6 6 GLY N N 108.20 0.05 1 31 7 7 ALA H H 8.293 0.007 1 32 7 7 ALA HA H 4.014 0.01 1 33 7 7 ALA C C 177.62 0.02 1 34 7 7 ALA CA C 52.22 0.05 1 35 7 7 ALA CB C 19.10 0.07 1 36 7 7 ALA N N 125.70 0.05 1 37 8 8 HIS H H 8.079 0.007 1 38 8 8 HIS HA H 5.019 0.01 1 39 8 8 HIS C C 178.10 0.02 1 40 8 8 HIS CA C 55.60 0.05 1 41 8 8 HIS CB C 31.47 0.07 1 42 8 8 HIS N N 120.9 0.05 1 43 9 9 GLY H H 9.508 0.007 1 44 9 9 GLY HA2 H 3.569 0.01 2 45 9 9 GLY HA3 H 3.948 0.01 2 46 9 9 GLY C C 172.87 0.02 1 47 9 9 GLY CA C 44.15 0.05 1 48 9 9 GLY N N 109.10 0.05 1 49 10 10 VAL H H 8.705 0.007 1 50 10 10 VAL HA H 4.5530 0.01 1 51 10 10 VAL C C 175.84 0.02 1 52 10 10 VAL CA C 60.20 0.05 1 53 10 10 VAL CB C 34.83 0.07 1 54 10 10 VAL N N 115.20 0.05 1 55 11 11 ASN H H 8.736 0.007 1 56 11 11 ASN HA H 5.253 0.01 1 57 11 11 ASN C C 176.01 0.02 1 58 11 11 ASN CA C 52.99 0.05 1 59 11 11 ASN CB C 38.10 0.07 1 60 11 11 ASN N N 124.30 0.05 1 61 12 12 GLY H H 7.849 0.007 1 62 12 12 GLY HA2 H 3.926 0.01 2 63 12 12 GLY HA3 H 3.926 0.01 2 64 12 12 GLY C C 171.62 0.02 1 65 12 12 GLY CA C 45.89 0.05 1 66 12 12 GLY N N 106.80 0.05 1 67 13 13 CYS H H 8.972 0.007 1 68 13 13 CYS HA H 5.210 0.01 1 69 13 13 CYS CA C 52.97 0.05 1 70 13 13 CYS N N 123.9 0.05 1 71 14 14 PRO HA H 4.920 0.01 1 72 14 14 PRO C C 176.85 0.02 1 73 14 14 PRO CA C 63.53 0.05 1 74 14 14 PRO CB C 36.69 0.07 1 75 15 15 GLY H H 8.259 0.008 1 76 15 15 GLY HA2 H 4.020 0.01 2 77 15 15 GLY HA3 H 4.071 0.01 2 78 15 15 GLY C C 173.50 0.02 1 79 15 15 GLY CA C 45.01 0.05 1 80 15 15 GLY N N 103.20 0.05 1 81 16 16 THR H H 8.600 0.008 1 82 16 16 THR HA H 4.457 0.01 1 83 16 16 THR C C 174.91 0.02 1 84 16 16 THR CA C 60.99 0.05 1 85 16 16 THR CB C 70.67 0.07 1 86 16 16 THR N N 111.60 0.05 1 87 17 17 ALA H H 8.547 0.008 1 88 17 17 ALA HA H 4.685 0.01 1 89 17 17 ALA C C 180.28 0.02 1 90 17 17 ALA CA C 52.26 0.05 1 91 17 17 ALA CB C 20.00 0.07 1 92 17 17 ALA N N 123.30 0.05 1 93 18 18 GLY H H 8.925 0.008 1 94 18 18 GLY HA2 H 3.210 0.01 2 95 18 18 GLY HA3 H 3.892 0.01 2 96 18 18 GLY C C 172.31 0.02 1 97 18 18 GLY CA C 44.53 0.05 1 98 18 18 GLY N N 108.60 0.05 1 99 19 19 ALA H H 8.401 0.008 1 100 19 19 ALA HA H 4.409 0.01 1 101 19 19 ALA C C 177.76 0.02 1 102 19 19 ALA CA C 50.93 0.05 1 103 19 19 ALA CB C 20.53 0.07 1 104 19 19 ALA N N 124.40 0.05 1 105 20 20 ALA H H 8.584 0.008 1 106 20 20 ALA HA H 4.759 0.01 1 107 20 20 ALA C C 179.64 0.02 1 108 20 20 ALA CA C 51.93 0.05 1 109 20 20 ALA CB C 18.84 0.07 1 110 20 20 ALA N N 124.00 0.05 1 111 21 21 GLY H H 9.07 0.008 1 112 21 21 GLY HA2 H 3.060 0.01 2 113 21 21 GLY HA3 H 3.810 0.01 2 114 21 21 GLY C C 173.14 0.02 1 115 21 21 GLY CA C 44.34 0.05 1 116 21 21 GLY N N 107.30 0.05 1 117 22 22 SER H H 8.409 0.008 1 118 22 22 SER HA H 4.460 0.01 1 119 22 22 SER C C 174.09 0.02 1 120 22 22 SER CA C 59.15 0.05 1 121 22 22 SER CB C 64.31 0.07 1 122 22 22 SER N N 116.30 0.05 1 123 23 23 VAL H H 8.4270 0.008 1 124 23 23 VAL HA H 4.486 0.01 1 125 23 23 VAL C C 177.54 0.02 1 126 23 23 VAL CA C 61.59 0.05 1 127 23 23 VAL CB C 32.34 0.07 1 128 23 23 VAL N N 124.00 0.05 1 129 24 24 GLY H H 8.515 0.008 1 130 24 24 GLY HA2 H 3.180 0.01 2 131 24 24 GLY HA3 H 3.980 0.01 2 132 24 24 GLY C C 173.80 0.02 1 133 24 24 GLY CA C 46.08 0.05 1 134 24 24 GLY N N 112.50 0.02 1 135 25 25 GLY H H 8.225 0.008 1 136 25 25 GLY HA2 H 3.977 0.01 2 137 25 25 GLY HA3 H 3.977 0.01 2 138 25 25 GLY C C 173.80 0.03 1 139 25 25 GLY CA C 44.37 0.05 1 140 25 25 GLY N N 108.90 0.05 1 141 26 26 PRO HA H 4.44 0.01 1 142 26 26 PRO C C 177.71 0.02 1 143 26 26 PRO CA C 63.70 0.05 1 144 26 26 PRO CB C 32.28 0.07 1 145 27 27 GLY H H 8.641 0.008 1 146 27 27 GLY HA2 H 3.98 0.01 2 147 27 27 GLY HA3 H 3.98 0.01 2 148 27 27 GLY C C 174.49 0.02 1 149 27 27 GLY CA C 45.41 0.02 1 150 27 27 GLY N N 109.50 0.05 1 151 28 28 CYS H H 8.360 0.008 1 152 28 28 CYS HA H 4.713 0.01 1 153 28 28 CYS C C 174.63 0.02 1 154 28 28 CYS CA C 55.44 0.05 1 155 28 28 CYS CB C 41.09 0.07 1 156 28 28 CYS N N 118.60 0.05 1 157 29 29 ASP H H 8.564 0.008 1 158 29 29 ASP HA H 4.622 0.01 1 159 29 29 ASP C C 176.83 0.02 1 160 29 29 ASP CA C 54.39 0.05 1 161 29 29 ASP CB C 41.33 0.07 1 162 29 29 ASP N N 121.80 0.05 1 163 30 30 GLY H H 8.460 0.008 1 164 30 30 GLY HA2 H 3.180 0.01 2 165 30 30 GLY HA3 H 3.936 0.01 2 166 30 30 GLY C C 174.40 0.02 1 167 30 30 GLY CA C 45.70 0.05 1 168 30 30 GLY N N 109.80 0.05 1 169 31 31 GLY H H 8.3920 0.008 1 170 31 31 GLY HA2 H 3.950 0.01 2 171 31 31 GLY HA3 H 3.950 0.01 2 172 31 31 GLY C C 174.40 0.02 1 173 31 31 GLY CA C 45.41 0.05 1 174 31 31 GLY N N 108.80 0.05 1 175 32 32 HIS H H 8.400 0.008 1 176 32 32 HIS HA H 4.734 0.01 1 177 32 32 HIS C C 175.09 0.02 1 178 32 32 HIS CA C 55.46 0.05 1 179 32 32 HIS CB C 28.95 0.07 1 180 32 32 HIS N N 118.10 0.05 1 181 33 33 GLY H H 8.374 0.008 1 182 33 33 GLY HA2 H 3.965 0.01 2 183 33 33 GLY HA3 H 3.965 0.01 2 184 33 33 GLY C C 174.20 0.02 1 185 33 33 GLY CA C 45.33 0.05 1 186 33 33 GLY N N 109.60 0.05 1 187 35 35 ASN HA H 5.020 0.01 1 188 35 35 ASN C C 176.68 0.02 1 189 35 35 ASN CA C 53.11 0.05 1 190 35 35 ASN CB C 37.83 0.07 1 191 36 36 GLY H H 9.118 0.008 1 192 36 36 GLY HA2 H 3.377 0.01 2 193 36 36 GLY HA3 H 4.069 0.01 2 194 36 36 GLY C C 174.72 0.02 1 195 36 36 GLY CA C 44.46 0.05 1 196 36 36 GLY N N 108.30 0.05 1 197 37 37 GLY H H 9.364 0.008 1 198 37 37 GLY HA2 H 3.494 0.01 2 199 37 37 GLY HA3 H 3.738 0.01 2 200 37 37 GLY C C 173.77 0.02 1 201 37 37 GLY CA C 44.01 0.05 1 202 37 37 GLY N N 107.20 0.05 1 203 38 38 ASN H H 8.810 0.008 1 204 38 38 ASN HA H 5.187 0.01 1 205 38 38 ASN C C 176.55 0.02 1 206 38 38 ASN CA C 52.54 0.05 1 207 38 38 ASN CB C 38.46 0.07 1 208 38 38 ASN N N 122.70 0.05 1 209 39 39 GLY H H 9.696 0.008 1 210 39 39 GLY HA2 H 3.209 0.01 2 211 39 39 GLY HA3 H 4.620 0.01 2 212 39 39 GLY C C 175.87 0.02 1 213 39 39 GLY CA C 45.30 0.05 1 214 39 39 GLY N N 111.00 0.05 1 215 40 40 ASN H H 8.102 0.008 1 216 40 40 ASN HA H 4.619 0.02 1 217 40 40 ASN C C 171.68 0.03 1 218 40 40 ASN CA C 51.94 0.05 1 219 40 40 ASN CB C 35.89 0.07 1 220 40 40 ASN N N 125.00 0.05 1 221 41 41 PRO HA H 4.236 0.01 1 222 41 41 PRO C C 177.36 0.02 1 223 41 41 PRO CA C 65.48 0.05 1 224 41 41 PRO CB C 31.39 0.07 1 225 42 42 GLY H H 8.557 0.008 1 226 42 42 GLY HA2 H 3.640 0.01 2 227 42 42 GLY HA3 H 4.220 0.01 2 228 42 42 GLY C C 174.30 0.02 1 229 42 42 GLY CA C 45.37 0.05 1 230 42 42 GLY N N 112.30 0.05 1 231 43 43 CYS H H 8.616 0.008 1 232 43 43 CYS HA H 5.013 0.01 1 233 43 43 CYS C C 173.64 0.02 1 234 43 43 CYS CA C 54.94 0.05 1 235 43 43 CYS CB C 50.83 0.07 1 236 43 43 CYS N N 117.60 0.05 1 237 44 44 ALA H H 8.809 0.008 1 238 44 44 ALA HA H 4.300 0.01 1 239 44 44 ALA C C 177.42 0.02 1 240 44 44 ALA CA C 52.02 0.05 1 241 44 44 ALA CB C 20.18 0.078 1 242 44 44 ALA N N 126.0 0.05 1 243 45 45 GLY H H 8.038 0.008 1 244 45 45 GLY HA2 H 3.320 0.01 2 245 45 45 GLY HA3 H 4.210 0.01 2 246 45 45 GLY C C 173.75 0.02 1 247 45 45 GLY CA C 43.93 0.05 1 248 45 45 GLY N N 104.30 0.05 1 249 46 46 GLY H H 8.912 0.008 1 250 46 46 GLY HA2 H 3.970 0.01 2 251 46 46 GLY HA3 H 3.146 0.01 2 252 46 46 GLY C C 174.38 0.02 1 253 46 46 GLY CA C 44.33 0.05 1 254 46 46 GLY N N 106.80 0.05 1 255 47 47 VAL H H 8.525 0.008 1 256 47 47 VAL HA H 4.558 0.01 1 257 47 47 VAL C C 175.72 0.02 1 258 47 47 VAL CA C 61.37 0.05 1 259 47 47 VAL CB C 32.46 0.07 1 260 47 47 VAL N N 122.70 0.05 1 261 48 48 GLY H H 8.647 0.008 1 262 48 48 GLY HA2 H 3.170 0.01 2 263 48 48 GLY HA3 H 4.000 0.01 2 264 48 48 GLY C C 173.51 0.02 1 265 48 48 GLY CA C 43.86 0.05 1 266 48 48 GLY N N 109.10 0.05 1 267 49 49 GLY H H 9.412 0.008 1 268 49 49 GLY HA2 H 3.110 0.01 2 269 49 49 GLY HA3 H 3.786 0.01 2 270 49 49 GLY C C 174.23 0.02 1 271 49 49 GLY CA C 44.37 0.05 1 272 49 49 GLY N N 108.00 0.05 1 273 50 50 ALA H H 8.741 0.008 1 274 50 50 ALA HA H 4.746 0.01 1 275 50 50 ALA C C 178.17 0.02 1 276 50 50 ALA CA C 52.03 0.05 1 277 50 50 ALA CB C 19.06 0.07 1 278 50 50 ALA N N 127.90 0.05 1 279 51 51 GLY H H 9.024 0.008 1 280 51 51 GLY HA2 H 3.170 0.01 2 281 51 51 GLY HA3 H 3.960 0.01 2 282 51 51 GLY C C 173.93 0.02 1 283 51 51 GLY CA C 44.50 0.05 1 284 51 51 GLY N N 106.6 0.05 1 285 52 52 GLY H H 9.297 0.008 1 286 52 52 GLY HA2 H 3.140 0.01 2 287 52 52 GLY HA3 H 3.970 0.01 2 288 52 52 GLY C C 174.25 0.02 1 289 52 52 GLY CA C 43.86 0.05 1 290 52 52 GLY N N 108.20 0.05 1 291 53 53 ALA H H 8.486 0.008 1 292 53 53 ALA HA H 5.023 0.01 1 293 53 53 ALA C C 177.26 0.02 1 294 53 53 ALA CA C 51.82 0.05 1 295 53 53 ALA CB C 19.30 0.07 1 296 53 53 ALA N N 127.40 0.05 1 297 54 54 SER H H 8.161 0.008 1 298 54 54 SER HA H 4.307 0.01 1 299 54 54 SER C C 174.42 0.02 1 300 54 54 SER CA C 58.89 0.05 1 301 54 54 SER CB C 64.67 0.07 1 302 54 54 SER N N 115.00 0.05 1 303 55 55 GLY H H 9.097 0.008 1 304 55 55 GLY HA2 H 4.323 0.01 2 305 55 55 GLY HA3 H 4.323 0.01 2 306 55 55 GLY C C 176.36 0.02 1 307 55 55 GLY CA C 45.65 0.05 1 308 55 55 GLY N N 111.10 0.05 1 309 56 56 GLY H H 8.108 0.008 1 310 56 56 GLY HA2 H 3.901 0.01 2 311 56 56 GLY HA3 H 4.525 0.01 2 312 56 56 GLY C C 175.20 0.02 1 313 56 56 GLY CA C 45.14 0.05 1 314 56 56 GLY N N 108.10 0.05 1 315 57 57 THR H H 7.285 0.008 1 316 57 57 THR HA H 4.354 0.01 1 317 57 57 THR C C 175.91 0.02 1 318 57 57 THR CA C 61.21 0.05 1 319 57 57 THR CB C 70.72 0.07 1 320 57 57 THR N N 107.70 0.05 1 321 58 58 GLY H H 7.834 0.008 1 322 58 58 GLY HA2 H 4.004 0.01 2 323 58 58 GLY HA3 H 4.294 0.01 2 324 58 58 GLY C C 173.46 0.02 1 325 58 58 GLY CA C 45.36 0.05 1 326 58 58 GLY N N 108.90 0.05 1 327 59 59 VAL H H 7.772 0.008 1 328 59 59 VAL HA H 4.184 0.01 1 329 59 59 VAL C C 175.72 0.02 1 330 59 59 VAL CA C 61.95 0.05 1 331 59 59 VAL CB C 31.34 0.07 1 332 59 59 VAL N N 121.80 0.05 1 333 60 60 GLY H H 8.520 0.008 1 334 60 60 GLY HA2 H 3.330 0.01 2 335 60 60 GLY HA3 H 3.956 0.01 2 336 60 60 GLY C C 174.49 0.02 1 337 60 60 GLY CA C 43.92 0.05 1 338 60 60 GLY N N 114.50 0.05 1 339 61 61 GLY H H 9.141 0.008 1 340 61 61 GLY HA2 H 3.727 0.01 2 341 61 61 GLY HA3 H 3.949 0.01 2 342 61 61 GLY C C 174.84 0.02 1 343 61 61 GLY CA C 44.83 0.05 1 344 61 61 GLY N N 107.50 0.05 1 345 62 62 ARG H H 8.364 0.008 1 346 62 62 ARG HA H 4.374 0.01 1 347 62 62 ARG C C 177.77 0.02 1 348 62 62 ARG CA C 56.41 0.05 1 349 62 62 ARG CB C 31.23 0.07 1 350 62 62 ARG N N 123.90 0.05 1 351 63 63 GLY H H 8.735 0.008 1 352 63 63 GLY HA2 H 3.297 0.01 2 353 63 63 GLY HA3 H 4.120 0.01 2 354 63 63 GLY C C 175.94 0.02 1 355 63 63 GLY CA C 44.38 0.05 1 356 63 63 GLY N N 108.70 0.05 1 357 64 64 GLY H H 9.507 0.008 1 358 64 64 GLY HA2 H 3.589 0.01 2 359 64 64 GLY HA3 H 3.819 0.01 2 360 64 64 GLY C C 173.77 0.02 1 361 64 64 GLY CA C 44.54 0.05 1 362 64 64 GLY N N 110.00 0.05 1 363 65 65 LYS H H 8.611 0.008 1 364 65 65 LYS HA H 4.427 0.01 1 365 65 65 LYS C C 178.15 0.02 1 366 65 65 LYS CA C 54.54 0.05 1 367 65 65 LYS CB C 32.02 0.07 1 368 65 65 LYS N N 122.80 0.05 1 369 66 66 GLY H H 9.406 0.008 1 370 66 66 GLY HA2 H 3.617 0.01 2 371 66 66 GLY HA3 H 3.869 0.01 2 372 66 66 GLY C C 175.39 0.02 1 373 66 66 GLY CA C 45.10 0.05 1 374 66 66 GLY N N 113.28 0.05 1 375 67 67 GLY H H 9.277 0.008 1 376 67 67 GLY HA2 H 3.680 0.01 2 377 67 67 GLY HA3 H 3.956 0.01 2 378 67 67 GLY C C 174.90 0.02 1 379 67 67 GLY CA C 44.96 0.05 1 380 67 67 GLY N N 109.70 0.05 1 381 68 68 SER H H 8.551 0.008 1 382 68 68 SER HA H 4.370 0.01 1 383 68 68 SER C C 172.70 0.02 1 384 68 68 SER CA C 58.74 0.05 1 385 68 68 SER CB C 63.91 0.07 1 386 68 68 SER N N 117.47 0.05 1 387 69 69 GLY H H 8.087 0.008 1 388 69 69 GLY HA2 H 4.055 0.01 2 389 69 69 GLY HA3 H 4.330 0.01 2 390 69 69 GLY C C 171.50 0.02 1 391 69 69 GLY CA C 44.74 0.05 1 392 69 69 GLY N N 106.80 0.05 1 393 70 70 THR H H 8.160 0.008 1 394 70 70 THR HA H 4.571 0.01 1 395 70 70 THR C C 172.20 0.03 1 396 70 70 THR CA C 56.92 0.05 1 397 70 70 THR CB C 70.65 0.07 1 398 70 70 THR N N 114.30 0.05 1 399 71 71 PRO HA H 4.710 0.008 1 400 71 71 PRO C C 176.19 0.02 1 401 71 71 PRO CA C 62.84 0.05 1 402 71 71 PRO CB C 34.67 0.07 1 403 72 72 LYS H H 8.701 0.008 1 404 72 72 LYS HA H 4.250 0.01 1 405 72 72 LYS C C 177.28 0.02 1 406 72 72 LYS CA C 56.93 0.05 1 407 72 72 LYS CB C 33.21 0.07 1 408 72 72 LYS N N 112.40 0.05 1 409 73 73 GLY H H 8.588 0.008 1 410 73 73 GLY HA2 H 3.190 0.01 2 411 73 73 GLY HA3 H 3.950 0.01 2 412 73 73 GLY C C 171.48 0.02 1 413 73 73 GLY CA C 44.58 0.05 1 414 73 73 GLY N N 111.10 0.05 1 415 74 74 ALA H H 8.372 0.008 1 416 74 74 ALA HA H 4.133 0.01 1 417 74 74 ALA C C 177.22 0.02 1 418 74 74 ALA CA C 52.63 0.05 1 419 74 74 ALA CB C 19.04 0.07 1 420 74 74 ALA N N 123.50 0.05 1 421 75 75 ASP H H 8.446 0.008 1 422 75 75 ASP HA H 5.100 0.01 1 423 75 75 ASP C C 178.43 0.02 1 424 75 75 ASP CA C 53.56 0.05 1 425 75 75 ASP CB C 41.11 0.07 1 426 75 75 ASP N N 121.80 0.05 1 427 76 76 GLY H H 9.253 0.008 1 428 76 76 GLY HA2 H 3.173 0.01 2 429 76 76 GLY HA3 H 3.84 0.01 2 430 76 76 GLY C C 173.18 0.02 1 431 76 76 GLY CA C 44.62 0.05 1 432 76 76 GLY N N 109.50 0.05 1 433 77 77 ALA H H 8.606 0.008 1 434 77 77 ALA HA H 4.543 0.01 1 435 77 77 ALA C C 174.50 0.03 1 436 77 77 ALA CA C 50.29 0.05 1 437 77 77 ALA CB C 17.80 0.07 1 438 77 77 ALA N N 126.30 0.05 1 439 78 78 PRO HA H 4.518 0.01 1 440 78 78 PRO C C 178.20 0.02 1 441 78 78 PRO CA C 62.14 0.05 1 442 78 78 PRO CB C 32.42 0.07 1 443 79 79 GLY H H 9.139 0.008 1 444 79 79 GLY HA2 H 3.15 0.01 2 445 79 79 GLY HA3 H 3.71 0.01 2 446 79 79 GLY C C 173.35 0.02 1 447 79 79 GLY CA C 44.66 0.05 1 448 79 79 GLY N N 109.10 0.05 1 449 80 80 ALA H H 8.317 0.008 1 450 80 80 ALA HA H 4.454 0.01 1 451 80 80 ALA C C 173.70 0.03 1 452 80 80 ALA CA C 50.71 0.05 1 453 80 80 ALA CB C 17.67 0.07 1 454 80 80 ALA N N 127.60 0.05 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'Hypogastrura harveyi Antifreeze Protein' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 LYS H 2 LYS HA 3.73 3.63 3.83 0.1 2 3JHNHA 3 GLY H 3 GLY HA 4.85 4.75 4.95 0.1 3 3JHNHA 4 ALA H 4 ALA HA 4.18 4.08 4.28 0.1 4 3JHNHA 5 ASP H 5 ASP HA 4.81 4.71 4.91 0.1 5 3JHNHA 6 GLY H 6 GLY HA 4.62 4.52 4.72 0.1 6 3JHNHA 7 ALA H 7 ALA HA 2.21 2.11 2.31 0.1 7 3JHNHA 8 HIS H 8 HIS HA 5.11 5.01 5.21 0.1 8 3JHNHA 9 GLY H 9 GLY HA 5.88 5.78 5.98 0.1 9 3JHNHA 10 VAL H 10 VAL HA 7.96 7.86 8.06 0.1 10 3JHNHA 12 GLY H 12 GLY HA 3.01 2.91 3.11 0.1 11 3JHNHA 13 CYS H 13 CYS HA 7.35 7.25 7.45 0.1 12 3JHNHA 15 GLY H 15 GLY HA 4.57 4.47 4.67 0.1 13 3JHNHA 16 THR H 16 THR HA 5.35 5.25 5.45 0.1 14 3JHNHA 17 ALA H 17 ALA HA 2.71 2.61 2.81 0.1 15 3JHNHA 18 GLY H 18 GLY HA 4.37 4.27 4.47 0.1 16 3JHNHA 19 ALA H 19 ALA HA 5.01 4.91 5.11 0.1 17 3JHNHA 20 ALA H 20 ALA HA 3.57 3.47 3.67 0.1 18 3JHNHA 21 GLY H 21 GLY HA 3.75 3.65 3.85 0.1 19 3JHNHA 22 SER H 22 SER HA 8.32 8.22 8.42 0.1 20 3JHNHA 23 VAL H 23 VAL HA 3.90 3.80 4.00 0.1 21 3JHNHA 24 GLY H 24 GLY HA 6.36 6.26 6.46 0.1 22 3JHNHA 28 CYS H 28 CYS HA 6.33 6.23 6.24 0.1 23 3JHNHA 30 GLY H 30 GLY HA 6.91 6.81 7.01 0.1 24 3JHNHA 32 HIS H 32 HIS HA 7.19 7.09 7.29 0.1 25 3JHNHA 35 ASN H 35 ASN HA 6.56 6.46 6.66 0.1 26 3JHNHA 36 GLY H 36 GLY HA 4.24 4.14 4.34 0.1 27 3JHNHA 37 GLY H 37 GLY HA 4.03 3.93 4.13 0.1 28 3JHNHA 38 ASN H 38 ASN HA 5.70 5.60 5.80 0.1 29 3JHNHA 39 GLY H 39 GLY HA 5.51 5.41 5.61 0.1 30 3JHNHA 40 ASN H 40 ASN HA 4.97 4.87 4.97 0.1 31 3JHNHA 42 GLY H 42 GLY HA 5.20 5.10 5.30 0.1 32 3JHNHA 43 CYS H 43 CYS HA 3.73 3.63 3.83 0.1 33 3JHNHA 44 ALA H 44 ALA HA 3.68 3.58 3.78 0.1 34 3JHNHA 45 GLY H 45 GLY HA 5.91 5.81 6.01 0.1 35 3JHNHA 46 GLY H 46 GLY HA 4.88 4.78 4.98 0.1 36 3JHNHA 47 VAL H 47 VAL HA 3.85 3.75 3.95 0.1 37 3JHNHA 48 GLY H 48 GLY HA 4.72 4.62 4.82 0.1 38 3JHNHA 49 GLY H 49 GLY HA 3.69 3.59 3.79 0.1 39 3JHNHA 50 ALA H 50 ALA HA 3.00 2.90 3.10 0.1 40 3JHNHA 51 GLY H 51 GLY HA 3.21 3.11 3.31 0.1 41 3JHNHA 52 GLY H 52 GLY HA 5.25 5.15 5.35 0.1 42 3JHNHA 53 ALA H 53 ALA HA 3.18 3.08 3.28 0.1 43 3JHNHA 54 SER H 54 SER HA 4.27 4.17 4.37 0.1 44 3JHNHA 55 GLY H 55 GLY HA 5.86 5.76 5.96 0.1 45 3JHNHA 56 GLY H 56 GLY HA 7.74 7.64 7.84 0.1 46 3JHNHA 57 THR H 57 THR HA 7.72 7.62 7.82 0.1 47 3JHNHA 58 GLY H 58 GLY HA 6.61 6.51 6.71 0.1 48 3JHNHA 59 VAL H 59 VAL HA 8.53 8.43 8.63 0.1 49 3JHNHA 60 GLY H 60 GLY HA 6.16 6.06 6.26 0.1 50 3JHNHA 61 GLY H 61 GLY HA 3.94 3.84 4.04 0.1 51 3JHNHA 63 GLY H 63 GLY HA 5.41 5.31 5.21 0.1 52 3JHNHA 64 GLY H 64 GLY HA 5.48 5.38 5.58 0.1 53 3JHNHA 65 LYS H 65 LYS HA 5.87 5.77 5.97 0.1 54 3JHNHA 66 GLY H 66 GLY HA 5.66 5.56 5.76 0.1 55 3JHNHA 67 GLY H 67 GLY HA 3.65 3.55 3.75 0.1 56 3JHNHA 68 SER H 68 SER HA 5.60 5.50 5.70 0.1 57 3JHNHA 69 GLY H 69 GLY HA 4.90 4.80 5.00 0.1 58 3JHNHA 70 THR H 70 THR HA 8.39 8.29 8.49 0.1 59 3JHNHA 72 LYS H 72 LYS HA 5.34 5.24 5.44 0.1 60 3JHNHA 74 ALA H 74 ALA HA 3.16 3.06 3.26 0.1 61 3JHNHA 75 ASP H 75 ASP HA 3.89 3.79 3.99 0.1 62 3JHNHA 77 ALA H 77 ALA HA 3.43 3.33 3.53 0.1 63 3JHNHA 79 GLY H 79 GLY HA 4.28 4.18 4.38 0.1 64 3JHNHA 80 ALA H 80 ALA HA 2.46 2.34 2.56 0.1 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details 'The 180 pulse for 1H saturation is used for the 15N-{1H}NOE experiment used to gauge ps-ns protein dynamics.' loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'Hypogastrura harveyi Antifreeze Protein' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1.00 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLY 0.756 0.022 4 ALA 0.790 0.020 5 ASP 0.766 0.018 6 GLY 0.803 0.027 7 ALA 0.814 0.027 8 HIS 0.757 0.022 9 GLY 0.776 0.034 10 VAL 0.796 0.027 11 ASN 0.745 0.005 12 GLY 0.735 0.015 13 CYS 0.683 0.075 15 GLY 0.792 0.030 17 ALA 0.795 0.020 18 GLY 0.790 0.028 20 ALA 0.848 0.018 21 GLY 0.784 0.031 22 SER 0.852 0.034 24 GLY 0.821 0.046 28 CYS 0.652 0.040 29 ASP 0.626 0.008 30 GLY 0.628 0.008 32 HIS 0.492 0.037 33 GLY 0.497 0.048 36 GLY 0.818 0.028 37 GLY 0.888 0.054 38 ASN 0.819 0.02 39 GLY 0.738 0.032 40 ASN 0.758 0.038 43 CYS 0.766 0.015 44 ALA 0.781 0.022 45 GLY 0.757 0.026 46 GLY 0.766 0.025 47 VAL 0.844 0.021 49 GLY 0.788 0.032 50 ALA 0.799 0.020 51 GLY 0.805 0.030 52 GLY 0.847 0.034 53 ALA 0.852 0.025 54 SER 0.789 0.035 55 GLY 0.794 0.043 56 GLY 0.761 0.041 57 THR 0.805 0.048 58 GLY 0.838 0.040 59 VAL 0.795 0.045 60 GLY 0.769 0.030 61 GLY 0.825 0.030 63 GLY 0.768 0.031 64 GLY 0.862 0.045 65 LYS 0.798 0.028 66 GLY 0.841 0.035 67 GLY 0.813 0.025 68 SER 0.720 0.010 69 GLY 0.784 0.020 70 THR 0.764 0.022 74 ALA 0.785 0.025 76 GLY 0.844 0.031 77 ALA 0.785 0.017 79 GLY 0.833 0.028 80 ALA 0.769 0.023 stop_ save_ save_H_exch_rate_list_1 _Saveframe_category H_exchange_rates _Details 'The values listed are relaxation times (which is = 1 / rate).' loop_ _Software_label $Dynamics_Center stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_3 _H_exchange_rate_units min _Mol_system_component_name 'Hypogastrura harveyi Antifreeze Protein' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_rate_value _H_exchange_rate_min_value _H_exchange_rate_max_value _H_exchange_rate_value_error 3 GLY H 5410 . . 1560 4 ALA H 256 . . 35 6 GLY H 8110 . . 2750 9 GLY H 5208 . . 1600 10 VAL H 131 . . 91 12 GLY H 10200 . . 2600 15 GLY H 10800 . . 4630 16 THR H 12900 . . 4140 18 GLY H 10000 . . 5100 21 GLY H 24100 . . 30000 24 GLY H 4290 . . 2100 36 GLY H 8010 . . 3100 37 GLY H 10200 . . 2530 38 ASN H 81 . . 90 39 GLY H 6622 . . 2000 40 ASN H 2580 . . 930 43 CYS H 4330 . . 719 45 GLY H 7270 . . 3600 46 GLY H 10100 . . 4895 47 VAL H 550 . . 315 48 GLY H 8680 . . 3600 49 GLY H 8560 . . 8424 50 ALA H 309 . . 62 51 GLY H 7040 . . 2900 52 GLY H 9900 . . 4900 53 ALA H 340 . . 71 54 SER H 1060 . . 307 55 GLY H 1720 . . 2000 59 VAL H 286 . . 112 61 GLY H 6110 . . 3009 62 ARG H 9080 . . 2010 63 GLY H 223 . . 73 64 GLY H 7670 . . 5800 65 LYS H 550 . . 107 66 GLY H 5680 . . 1800 67 GLY H 5990 . . 1100 70 THR H 2800 . . 790 76 GLY H 4300 . . 600 77 ALA H 234 . . 34 79 GLY H 826 . . 120 80 ALA H 122 . . 65 stop_ save_