data_26007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of N-Xylosylated Pin1 WW Domain ; _BMRB_accession_number 26007 _BMRB_flat_file_name bmr26007.str _Entry_type original _Submission_date 2016-03-20 _Accession_date 2016-03-28 _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 Hsu Che-Hsiung . . 2 Park Sangho . . 3 Mortenson David E. . 4 Foley Lachele B. . 5 Wang Xiaocong . . 6 Woods Robert J. . 7 Case David A. . 8 Powers Evan T. . 9 Wong Chi-Huey . . 10 Dyson Jane H. . 11 Kelly Jeffery W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 217 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-12 update BMRB 'update entry citation' 2016-06-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26005 'Solution Structure of N-Allosylated Pin1 WW Domain' 26006 'Solution Structure of N-Galactosylated Pin1 WW Domain' 26008 'Solution Structure of N-L-idosylated Pin1 WW Domain' stop_ _Original_release_date 2016-06-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Dependence of Carbohydrate-Aromatic Interaction Strengths on the Structure of the Carbohydrate ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27249581 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hsu Che-Hsiung . . 2 Park Sangho . . 3 Mortenson David E. . 4 Foley Lachele B. . 5 Wang Xiaocong . . 6 Woods Robert J. . 7 Case David A. . 8 Powers Evan T. . 9 Wong Chi-Huey . . 10 Dyson Jane H. . 11 Kelly Jeffery W. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 138 _Journal_issue 24 _Journal_ISSN 0002-7863 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7636 _Page_last 7648 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-Xylosylated Pin1 WW Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity BETA-D-XYLOPYRANOSE $entity_XYP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; KLPPGWEKRMFANGTVYYFN HITNASQFERPSG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LEU 3 3 PRO 4 4 PRO 5 5 GLY 6 6 TRP 7 7 GLU 8 8 LYS 9 9 ARG 10 10 MET 11 11 PHE 12 12 ALA 13 13 ASN 14 14 GLY 15 15 THR 16 16 VAL 17 17 TYR 18 18 TYR 19 19 PHE 20 20 ASN 21 21 HIS 22 22 ILE 23 23 THR 24 24 ASN 25 25 ALA 26 26 SER 27 27 GLN 28 28 PHE 29 29 GLU 30 30 ARG 31 31 PRO 32 32 SER 33 33 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_XYP _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common BETA-D-XYLOPYRANOSE _BMRB_code XYP _PDB_code XYP _Molecular_mass 150.130 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O4A O4A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? C5B C5B C . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? O4B O4B O . 0 . ? O5B O5B O . 0 . ? HO4A HO4A H . 0 . ? H1B H1B H . 0 . ? H2B H2B H . 0 . ? H3B H3B H . 0 . ? H4B H4B H . 0 . ? H5B1 H5B1 H . 0 . ? H5B2 H5B2 H . 0 . ? HO2B HO2B H . 0 . ? HO3B HO3B H . 0 . ? HO4B HO4B H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O4A C1B ? ? SING O4A HO4A ? ? SING C1B C2B ? ? SING C1B O5B ? ? SING C1B H1B ? ? SING C2B C3B ? ? SING C2B O2B ? ? SING C2B H2B ? ? SING C3B C4B ? ? SING C3B O3B ? ? SING C3B H3B ? ? SING C4B C5B ? ? SING C4B O4B ? ? SING C4B H4B ? ? SING C5B O5B ? ? SING C5B H5B1 ? ? SING C5B H5B2 ? ? SING O2B HO2B ? ? SING O3B HO3B ? ? SING O4B HO4B ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'chemical synthesis' . . . . . $entity_XYP 'chemical synthesis' . . . . . 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 'Pin WW Domain Peptide' 1.5 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX601 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 285 . 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 na H 1 protons ppm 10.63 external direct . . . 1 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' 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 BETA-D-XYLOPYRANOSE _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 1 101 1 XYP H1B H 4.711 0.002 1 2 101 1 XYP H2B H 3.211 0.001 1 3 101 1 XYP H3B H 3.151 0.003 1 4 101 1 XYP H4B H 3.304 0.003 1 5 101 1 XYP H5B1 H 2.918 0.002 2 6 101 1 XYP H5B2 H 2.280 0.007 2 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LYS HA H 4.039 0.000 1 2 1 1 LYS HB2 H 1.900 0.003 2 3 1 1 LYS HB3 H 1.900 0.003 2 4 1 1 LYS HG2 H 1.430 0.000 2 5 1 1 LYS HG3 H 1.494 0.003 2 6 1 1 LYS HD2 H 1.709 0.003 2 7 1 1 LYS HD3 H 1.709 0.003 2 8 1 1 LYS HE2 H 3.013 0.001 2 9 1 1 LYS HE3 H 3.013 0.001 2 10 2 2 LEU H H 8.859 0.002 1 11 2 2 LEU HA H 4.599 0.001 1 12 2 2 LEU HB2 H 1.408 0.006 2 13 2 2 LEU HB3 H 1.791 0.003 2 14 2 2 LEU HG H 1.887 0.006 1 15 2 2 LEU HD1 H 0.785 0.004 2 16 2 2 LEU HD2 H 1.054 0.008 2 17 3 3 PRO HA H 4.836 0.001 1 18 3 3 PRO HB2 H 1.621 0.014 2 19 3 3 PRO HB3 H 2.600 0.004 2 20 3 3 PRO HG2 H 1.823 0.091 2 21 3 3 PRO HG3 H 1.978 0.002 2 22 3 3 PRO HD2 H 3.013 0.001 2 23 3 3 PRO HD3 H 3.683 0.019 2 24 4 4 PRO HA H 4.329 0.004 1 25 4 4 PRO HB2 H 2.035 0.011 2 26 4 4 PRO HB3 H 2.138 0.004 2 27 4 4 PRO HG2 H 1.853 0.003 2 28 4 4 PRO HG3 H 2.322 0.002 2 29 4 4 PRO HD2 H 3.627 0.002 2 30 4 4 PRO HD3 H 3.908 0.002 2 31 5 5 GLY H H 8.792 0.005 1 32 5 5 GLY HA2 H 3.209 0.007 2 33 5 5 GLY HA3 H 4.003 0.007 2 34 6 6 TRP H H 7.368 0.037 1 35 6 6 TRP HA H 5.159 0.001 1 36 6 6 TRP HB2 H 3.222 0.003 2 37 6 6 TRP HB3 H 2.931 0.005 2 38 6 6 TRP HD1 H 6.920 0.003 1 39 6 6 TRP HE1 H 10.627 0.000 1 40 6 6 TRP HE3 H 7.349 0.006 1 41 6 6 TRP HZ2 H 7.424 0.004 1 42 6 6 TRP HZ3 H 6.907 0.006 1 43 6 6 TRP HH2 H 6.976 0.004 1 44 7 7 GLU H H 9.748 0.003 1 45 7 7 GLU HA H 4.787 0.004 1 46 7 7 GLU HB2 H 2.171 0.010 2 47 7 7 GLU HB3 H 2.293 0.002 2 48 7 7 GLU HG2 H 2.477 0.002 2 49 7 7 GLU HG3 H 2.477 0.002 2 50 8 8 LYS H H 8.959 0.002 1 51 8 8 LYS HA H 4.294 0.002 1 52 8 8 LYS HB2 H 1.605 0.001 2 53 8 8 LYS HB3 H 1.778 0.020 2 54 8 8 LYS HG2 H 0.973 0.004 2 55 8 8 LYS HG3 H 1.053 0.005 2 56 8 8 LYS HD2 H 1.639 0.012 2 57 8 8 LYS HD3 H 1.726 0.005 2 58 8 8 LYS HE2 H 2.911 0.005 2 59 8 8 LYS HE3 H 2.911 0.005 2 60 9 9 ARG H H 8.809 0.004 1 61 9 9 ARG HA H 4.362 0.003 1 62 9 9 ARG HB2 H -0.115 0.004 2 63 9 9 ARG HB3 H -0.115 0.004 2 64 9 9 ARG HG2 H 1.159 0.027 2 65 9 9 ARG HG3 H 1.304 0.003 2 66 9 9 ARG HD2 H 2.491 0.003 2 67 9 9 ARG HD3 H 2.767 0.001 2 68 9 9 ARG HE H 6.894 0.005 1 69 10 10 MET H H 8.043 0.003 1 70 10 10 MET HA H 5.119 0.001 1 71 10 10 MET HB2 H 1.793 0.003 2 72 10 10 MET HB3 H 1.931 0.009 2 73 10 10 MET HG2 H 2.229 0.002 2 74 10 10 MET HG3 H 2.671 0.004 2 75 11 11 PHE H H 9.093 0.003 1 76 11 11 PHE HA H 4.793 0.003 1 77 11 11 PHE HB2 H 3.131 0.003 2 78 11 11 PHE HB3 H 3.492 0.003 2 79 11 11 PHE HD1 H 7.279 0.003 3 80 11 11 PHE HD2 H 7.279 0.003 3 81 11 11 PHE HE1 H 6.827 0.003 3 82 11 11 PHE HE2 H 6.827 0.003 3 83 11 11 PHE HZ H 6.382 0.000 1 84 12 12 ALA H H 9.182 0.003 1 85 12 12 ALA HA H 4.179 0.001 1 86 12 12 ALA HB H 1.519 0.001 1 87 13 13 ASN H H 7.747 0.004 1 88 13 13 ASN HA H 4.563 0.002 1 89 13 13 ASN HB2 H 2.855 0.005 2 90 13 13 ASN HB3 H 3.417 0.006 2 91 13 13 ASN HD21 H 9.025 0.002 2 92 14 14 GLY H H 8.446 0.004 1 93 14 14 GLY HA2 H 3.886 0.004 2 94 14 14 GLY HA3 H 4.437 0.002 2 95 15 15 THR H H 8.106 0.001 1 96 15 15 THR HA H 4.320 0.004 1 97 15 15 THR HB H 4.517 0.073 1 98 15 15 THR HG2 H 1.562 0.003 1 99 16 16 VAL H H 8.738 0.002 1 100 16 16 VAL HA H 4.597 0.003 1 101 16 16 VAL HB H 2.014 0.001 1 102 16 16 VAL HG1 H 0.799 0.002 2 103 16 16 VAL HG2 H 1.080 0.003 2 104 17 17 TYR H H 8.545 0.003 1 105 17 17 TYR HA H 4.796 0.003 1 106 17 17 TYR HB2 H 2.549 0.032 2 107 17 17 TYR HB3 H 2.862 0.012 2 108 17 17 TYR HD1 H 6.497 0.013 3 109 17 17 TYR HD2 H 6.497 0.013 3 110 17 17 TYR HE1 H 5.805 0.006 3 111 17 17 TYR HE2 H 5.805 0.006 3 112 18 18 TYR H H 9.102 0.004 1 113 18 18 TYR HA H 5.229 0.003 1 114 18 18 TYR HB2 H 2.615 0.003 2 115 18 18 TYR HB3 H 2.887 0.006 2 116 18 18 TYR HD1 H 6.778 0.016 3 117 18 18 TYR HD2 H 6.778 0.016 3 118 18 18 TYR HE1 H 6.714 0.001 3 119 18 18 TYR HE2 H 6.714 0.001 3 120 19 19 PHE H H 9.273 0.003 1 121 19 19 PHE HA H 5.602 0.002 1 122 19 19 PHE HB2 H 2.466 0.015 2 123 19 19 PHE HB3 H 2.831 0.004 2 124 19 19 PHE HD1 H 6.880 0.004 3 125 19 19 PHE HD2 H 6.880 0.004 3 126 19 19 PHE HE1 H 6.962 0.003 3 127 19 19 PHE HE2 H 6.962 0.003 3 128 19 19 PHE HZ H 7.265 0.001 1 129 20 20 ASN H H 8.161 0.009 1 130 20 20 ASN HA H 4.360 0.003 1 131 20 20 ASN HB2 H -0.753 0.004 2 132 20 20 ASN HB3 H 1.958 0.007 2 133 20 20 ASN HD21 H 6.560 0.001 2 134 20 20 ASN HD22 H 4.098 0.000 2 135 21 21 HIS H H 8.145 0.005 1 136 21 21 HIS HA H 4.116 0.002 1 137 21 21 HIS HB2 H 3.089 0.007 2 138 21 21 HIS HB3 H 3.343 0.005 2 139 21 21 HIS HD2 H 7.077 0.001 1 140 21 21 HIS HE1 H 8.174 0.000 1 141 22 22 ILE H H 8.357 0.001 1 142 22 22 ILE HA H 3.822 0.002 1 143 22 22 ILE HB H 1.965 0.007 1 144 22 22 ILE HG12 H 0.932 0.008 1 145 22 22 ILE HG13 H 1.240 0.010 1 146 22 22 ILE HG2 H 0.748 0.001 1 147 22 22 ILE HD1 H 0.699 0.004 1 148 23 23 THR H H 7.328 0.003 1 149 23 23 THR HA H 4.069 0.002 1 150 23 23 THR HB H 4.215 0.002 1 151 23 23 THR HG1 H 5.065 0.000 1 152 23 23 THR HG2 H 0.909 0.002 1 153 24 24 ASN H H 8.031 0.003 1 154 24 24 ASN HA H 4.108 0.003 1 155 24 24 ASN HB2 H 2.918 0.008 2 156 24 24 ASN HB3 H 3.103 0.008 2 157 24 24 ASN HD21 H 7.464 0.001 2 158 24 24 ASN HD22 H 6.869 0.000 2 159 25 25 ALA H H 7.101 0.002 1 160 25 25 ALA HA H 4.440 0.003 1 161 25 25 ALA HB H 1.233 0.002 1 162 26 26 SER H H 8.393 0.003 1 163 26 26 SER HA H 6.041 0.002 1 164 26 26 SER HB2 H 3.821 0.002 2 165 26 26 SER HB3 H 3.875 0.004 2 166 27 27 GLN H H 9.439 0.002 1 167 27 27 GLN HA H 4.972 0.000 1 168 27 27 GLN HB2 H 2.217 0.007 2 169 27 27 GLN HB3 H 2.217 0.007 2 170 27 27 GLN HG2 H 2.564 0.002 2 171 27 27 GLN HG3 H 2.564 0.002 2 172 27 27 GLN HE21 H 6.718 0.003 2 173 27 27 GLN HE22 H 7.446 0.001 2 174 28 28 PHE H H 9.030 0.002 1 175 28 28 PHE HA H 4.826 0.002 1 176 28 28 PHE HB2 H 2.995 0.004 2 177 28 28 PHE HB3 H 3.432 0.006 2 178 28 28 PHE HD1 H 7.664 0.003 3 179 28 28 PHE HD2 H 7.664 0.003 3 180 28 28 PHE HE1 H 7.386 0.059 3 181 28 28 PHE HE2 H 7.386 0.059 3 182 28 28 PHE HZ H 7.283 0.000 1 183 29 29 GLU H H 8.201 0.001 1 184 29 29 GLU HA H 4.293 0.002 1 185 29 29 GLU HB2 H 1.815 0.009 2 186 29 29 GLU HB3 H 1.890 0.005 2 187 29 29 GLU HG2 H 2.232 0.008 2 188 29 29 GLU HG3 H 2.308 0.001 2 189 30 30 ARG H H 8.581 0.002 1 190 30 30 ARG HA H 2.684 0.001 1 191 30 30 ARG HB2 H 1.369 0.004 2 192 30 30 ARG HB3 H 1.369 0.004 2 193 30 30 ARG HG2 H 0.956 0.091 2 194 30 30 ARG HG3 H 1.179 0.005 2 195 30 30 ARG HD2 H 2.989 0.004 2 196 30 30 ARG HD3 H 2.989 0.004 2 197 30 30 ARG HE H 7.438 0.010 1 198 31 31 PRO HA H 3.855 0.002 1 199 31 31 PRO HB2 H 0.688 0.002 2 200 31 31 PRO HB3 H 0.793 0.007 2 201 31 31 PRO HG2 H -0.116 0.005 2 202 31 31 PRO HG3 H 0.505 0.005 2 203 31 31 PRO HD2 H 2.203 0.005 2 204 31 31 PRO HD3 H 2.398 0.061 2 205 32 32 SER H H 8.232 0.003 1 206 32 32 SER HA H 4.271 0.002 1 207 32 32 SER HB2 H 3.699 0.003 2 208 32 32 SER HB3 H 3.768 0.000 2 209 33 33 GLY H H 7.963 0.001 1 210 33 33 GLY HA2 H 3.702 0.000 2 211 33 33 GLY HA3 H 3.778 0.000 2 stop_ save_