################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18897 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4b1q/ebi/cctxApeptide.bmrb.csh' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NOESY 1 $sample_1 solution 18897 1 2 TOCSY 1 $sample_1 solution 18897 1 3 COSY 1 $sample_1 solution 18897 1 4 H2BC 1 $sample_1 solution 18897 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ALA HA H 1 4.358 . . 1 . 2 . . 1 ALA HA . 18897 1 2 . 2 2 1 1 ALA HB1 H 1 1.430 0.007 . 1 . 3 . . 1 ALA HB1 . 18897 1 3 . 2 2 1 1 ALA HB2 H 1 1.430 0.007 . 1 . 3 . . 1 ALA HB2 . 18897 1 4 . 2 2 1 1 ALA HB3 H 1 1.430 0.007 . 1 . 3 . . 1 ALA HB3 . 18897 1 5 . 2 2 1 1 ALA CA C 13 50.640 . . 1 . 1 . . 1 ALA CA . 18897 1 6 . 2 2 1 1 ALA CB C 13 17.385 . . 1 . 4 . . 1 ALA CB . 18897 1 7 . 2 2 2 2 HYP HA H 1 4.599 . . 1 . 7 . . 2 HYP HA . 18897 1 8 . 2 2 2 2 HYP HB2 H 1 2.338 0.002 . 2 . 9 . . 2 HYP HB2 . 18897 1 9 . 2 2 2 2 HYP HB3 H 1 1.933 0.002 . 2 . 10 . . 2 HYP HB3 . 18897 1 10 . 2 2 2 2 HYP HG H 1 4.568 . . 1 . 12 . . 2 HYP HG . 18897 1 11 . 2 2 2 2 HYP HD22 H 1 3.668 . . 1 . 13 . . 2 HYP HD22 . 18897 1 12 . 2 2 2 2 HYP HD23 H 1 3.668 . . 1 . 14 . . 2 HYP HD23 . 18897 1 13 . 2 2 2 2 HYP CA C 13 61.534 . . 1 . 6 . . 2 HYP CA . 18897 1 14 . 2 2 2 2 HYP CB C 13 39.630 0.055 . 1 . 8 . . 2 HYP CB . 18897 1 15 . 2 2 2 2 HYP CG C 13 72.431 . . 1 . 11 . . 2 HYP CG . 18897 1 16 . 2 2 2 2 HYP CD C 13 57.688 . . 1 . 5 . . 2 HYP CD . 18897 1 17 . 2 2 3 3 TRP H H 1 8.395 0.001 . 1 . 15 . . 3 TRP H . 18897 1 18 . 2 2 3 3 TRP HA H 1 4.677 0.004 . 1 . 17 . . 3 TRP HA . 18897 1 19 . 2 2 3 3 TRP HB2 H 1 3.263 0.002 . 1 . 19 . . 3 TRP HB2 . 18897 1 20 . 2 2 3 3 TRP HB3 H 1 3.263 0.002 . 1 . 20 . . 3 TRP HB3 . 18897 1 21 . 2 2 3 3 TRP HD1 H 1 7.246 0.002 . 1 . 26 . . 3 TRP HD1 . 18897 1 22 . 2 2 3 3 TRP HE1 H 1 10.187 . . 1 . 30 . . 3 TRP HE1 . 18897 1 23 . 2 2 3 3 TRP HE3 H 1 7.668 0.005 . 1 . 27 . . 3 TRP HE3 . 18897 1 24 . 2 2 3 3 TRP HZ2 H 1 7.492 0.004 . 1 . 33 . . 3 TRP HZ2 . 18897 1 25 . 2 2 3 3 TRP HZ3 H 1 7.166 0.005 . 1 . 31 . . 3 TRP HZ3 . 18897 1 26 . 2 2 3 3 TRP HH2 H 1 7.245 . . 1 . 34 . . 3 TRP HH2 . 18897 1 27 . 2 2 3 3 TRP CA C 13 56.848 . . 1 . 16 . . 3 TRP CA . 18897 1 28 . 2 2 3 3 TRP CB C 13 29.315 . . 1 . 18 . . 3 TRP CB . 18897 1 29 . 2 2 3 3 TRP CG C 13 111.038 . . 1 . 21 . . 3 TRP CG . 18897 1 30 . 2 2 3 3 TRP CD1 C 13 126.864 . . 1 . 22 . . 3 TRP CD1 . 18897 1 31 . 2 2 3 3 TRP CD2 C 13 129.435 . . 1 . 23 . . 3 TRP CD2 . 18897 1 32 . 2 2 3 3 TRP CE2 C 13 138.759 . . 1 . 25 . . 3 TRP CE2 . 18897 1 33 . 2 2 3 3 TRP CE3 C 13 120.908 . . 1 . 24 . . 3 TRP CE3 . 18897 1 34 . 2 2 3 3 TRP CZ2 C 13 114.513 . . 1 . 29 . . 3 TRP CZ2 . 18897 1 35 . 2 2 3 3 TRP CZ3 C 13 122.039 . . 1 . 28 . . 3 TRP CZ3 . 18897 1 36 . 2 2 3 3 TRP CH2 C 13 124.611 . . 1 . 32 . . 3 TRP CH2 . 18897 1 37 . 2 2 4 4 LEU H H 1 8.002 0.003 . 1 . 35 . . 4 LEU H . 18897 1 38 . 2 2 4 4 LEU HA H 1 4.301 0.004 . 1 . 37 . . 4 LEU HA . 18897 1 39 . 2 2 4 4 LEU HB2 H 1 1.430 0.007 . 1 . 39 . . 4 LEU HB2 . 18897 1 40 . 2 2 4 4 LEU HB3 H 1 1.430 0.007 . 1 . 40 . . 4 LEU HB3 . 18897 1 41 . 2 2 4 4 LEU HG H 1 1.429 0.01 . 1 . 42 . . 4 LEU HG . 18897 1 42 . 2 2 4 4 LEU HD11 H 1 0.790 0.002 . 2 . 43 . . 4 LEU HD11 . 18897 1 43 . 2 2 4 4 LEU HD12 H 1 0.790 0.002 . 2 . 43 . . 4 LEU HD12 . 18897 1 44 . 2 2 4 4 LEU HD13 H 1 0.790 0.002 . 2 . 43 . . 4 LEU HD13 . 18897 1 45 . 2 2 4 4 LEU HD21 H 1 0.842 . . 2 . 44 . . 4 LEU HD21 . 18897 1 46 . 2 2 4 4 LEU HD22 H 1 0.842 . . 2 . 44 . . 4 LEU HD22 . 18897 1 47 . 2 2 4 4 LEU HD23 H 1 0.842 . . 2 . 44 . . 4 LEU HD23 . 18897 1 48 . 2 2 4 4 LEU CA C 13 54.380 . . 1 . 36 . . 4 LEU CA . 18897 1 49 . 2 2 4 4 LEU CB C 13 42.364 . . 1 . 38 . . 4 LEU CB . 18897 1 50 . 2 2 4 4 LEU CG C 13 26.711 . . 1 . 41 . . 4 LEU CG . 18897 1 51 . 2 2 4 4 LEU CD1 C 13 23.448 . . 1 . 45 . . 4 LEU CD1 . 18897 1 52 . 2 2 4 4 LEU CD2 C 13 24.669 . . 1 . 46 . . 4 LEU CD2 . 18897 1 53 . 2 2 5 5 VAL H H 1 7.957 0.004 . 1 . 47 . . 5 VAL H . 18897 1 54 . 2 2 5 5 VAL HA H 1 4.224 0.004 . 1 . 49 . . 5 VAL HA . 18897 1 55 . 2 2 5 5 VAL HB H 1 1.982 0.004 . 1 . 51 . . 5 VAL HB . 18897 1 56 . 2 2 5 5 VAL HG11 H 1 0.938 0.002 . 2 . 52 . . 5 VAL HG11 . 18897 1 57 . 2 2 5 5 VAL HG12 H 1 0.938 0.002 . 2 . 52 . . 5 VAL HG12 . 18897 1 58 . 2 2 5 5 VAL HG13 H 1 0.938 0.002 . 2 . 52 . . 5 VAL HG13 . 18897 1 59 . 2 2 5 5 VAL HG21 H 1 0.869 0.002 . 2 . 53 . . 5 VAL HG21 . 18897 1 60 . 2 2 5 5 VAL HG22 H 1 0.869 0.002 . 2 . 53 . . 5 VAL HG22 . 18897 1 61 . 2 2 5 5 VAL HG23 H 1 0.869 0.002 . 2 . 53 . . 5 VAL HG23 . 18897 1 62 . 2 2 5 5 VAL CA C 13 59.583 . . 1 . 48 . . 5 VAL CA . 18897 1 63 . 2 2 5 5 VAL CB C 13 32.518 . . 1 . 50 . . 5 VAL CB . 18897 1 64 . 2 2 5 5 VAL CG1 C 13 20.737 . . 1 . 54 . . 5 VAL CG1 . 18897 1 65 . 2 2 5 5 VAL CG2 C 13 20.334 . . 1 . 55 . . 5 VAL CG2 . 18897 1 66 . 2 2 6 6 PRO HA H 1 4.418 0.004 . 1 . 58 . . 6 PRO HA . 18897 1 67 . 2 2 6 6 PRO HB2 H 1 2.292 0.002 . 2 . 60 . . 6 PRO HB2 . 18897 1 68 . 2 2 6 6 PRO HB3 H 1 1.912 0.005 . 2 . 61 . . 6 PRO HB3 . 18897 1 69 . 2 2 6 6 PRO HG2 H 1 2.021 0.024 . 2 . 63 . . 6 PRO HG2 . 18897 1 70 . 2 2 6 6 PRO HG3 H 1 1.989 0.003 . 2 . 64 . . 6 PRO HG3 . 18897 1 71 . 2 2 6 6 PRO HD2 H 1 3.833 0.005 . 2 . 65 . . 6 PRO HD2 . 18897 1 72 . 2 2 6 6 PRO HD3 H 1 3.685 . . 2 . 66 . . 6 PRO HD3 . 18897 1 73 . 2 2 6 6 PRO CA C 13 62.736 . . 1 . 57 . . 6 PRO CA . 18897 1 74 . 2 2 6 6 PRO CB C 13 32.141 0.013 . 1 . 59 . . 6 PRO CB . 18897 1 75 . 2 2 6 6 PRO CG C 13 27.185 0.027 . 1 . 62 . . 6 PRO CG . 18897 1 76 . 2 2 6 6 PRO CD C 13 50.905 0.007 . 1 . 56 . . 6 PRO CD . 18897 1 77 . 2 2 7 7 SER H H 1 8.582 0.001 . 1 . 67 . . 7 SER H . 18897 1 78 . 2 2 7 7 SER HA H 1 4.512 0.003 . 1 . 69 . . 7 SER HA . 18897 1 79 . 2 2 7 7 SER HB2 H 1 3.971 0.002 . 2 . 71 . . 7 SER HB2 . 18897 1 80 . 2 2 7 7 SER HB3 H 1 3.750 0.004 . 2 . 72 . . 7 SER HB3 . 18897 1 81 . 2 2 7 7 SER CA C 13 57.064 . . 1 . 68 . . 7 SER CA . 18897 1 82 . 2 2 7 7 SER CB C 13 69.506 0.018 . 1 . 70 . . 7 SER CB . 18897 1 83 . 2 2 8 8 GLN H H 1 8.327 0.002 . 1 . 73 . . 8 GLN H . 18897 1 84 . 2 2 8 8 GLN HA H 1 4.416 0.005 . 1 . 75 . . 8 GLN HA . 18897 1 85 . 2 2 8 8 GLN HB2 H 1 2.061 0.003 . 2 . 77 . . 8 GLN HB2 . 18897 1 86 . 2 2 8 8 GLN HB3 H 1 1.933 0.002 . 2 . 78 . . 8 GLN HB3 . 18897 1 87 . 2 2 8 8 GLN HG2 H 1 2.320 0.002 . 1 . 80 . . 8 GLN HG2 . 18897 1 88 . 2 2 8 8 GLN HG3 H 1 2.320 0.002 . 1 . 81 . . 8 GLN HG3 . 18897 1 89 . 2 2 8 8 GLN HE21 H 1 7.566 . . 1 . 82 . . 8 GLN HE21 . 18897 1 90 . 2 2 8 8 GLN HE22 H 1 6.915 0.001 . 1 . 83 . . 8 GLN HE22 . 18897 1 91 . 2 2 8 8 GLN CA C 13 55.238 . . 1 . 74 . . 8 GLN CA . 18897 1 92 . 2 2 8 8 GLN CB C 13 30.105 0.018 . 1 . 76 . . 8 GLN CB . 18897 1 93 . 2 2 8 8 GLN CG C 13 33.434 . . 1 . 79 . . 8 GLN CG . 18897 1 94 . 2 2 9 9 ILE H H 1 8.362 0.001 . 1 . 84 . . 9 ILE H . 18897 1 95 . 2 2 9 9 ILE HA H 1 4.307 0.001 . 1 . 86 . . 9 ILE HA . 18897 1 96 . 2 2 9 9 ILE HB H 1 1.838 0.001 . 1 . 88 . . 9 ILE HB . 18897 1 97 . 2 2 9 9 ILE HG12 H 1 1.529 0.002 . 2 . 92 . . 9 ILE HG12 . 18897 1 98 . 2 2 9 9 ILE HG13 H 1 1.208 . . 2 . 93 . . 9 ILE HG13 . 18897 1 99 . 2 2 9 9 ILE HG21 H 1 0.939 0.001 . 1 . 89 . . 9 ILE HG21 . 18897 1 100 . 2 2 9 9 ILE HG22 H 1 0.939 0.001 . 1 . 89 . . 9 ILE HG22 . 18897 1 101 . 2 2 9 9 ILE HG23 H 1 0.939 0.001 . 1 . 89 . . 9 ILE HG23 . 18897 1 102 . 2 2 9 9 ILE HD11 H 1 0.864 0.002 . 1 . 94 . . 9 ILE HD11 . 18897 1 103 . 2 2 9 9 ILE HD12 H 1 0.864 0.002 . 1 . 94 . . 9 ILE HD12 . 18897 1 104 . 2 2 9 9 ILE HD13 H 1 0.864 0.002 . 1 . 94 . . 9 ILE HD13 . 18897 1 105 . 2 2 9 9 ILE CA C 13 60.688 . . 1 . 85 . . 9 ILE CA . 18897 1 106 . 2 2 9 9 ILE CB C 13 38.910 . . 1 . 87 . . 9 ILE CB . 18897 1 107 . 2 2 9 9 ILE CG1 C 13 27.491 0.014 . 1 . 91 . . 9 ILE CG1 . 18897 1 108 . 2 2 9 9 ILE CG2 C 13 17.445 . . 1 . 90 . . 9 ILE CG2 . 18897 1 109 . 2 2 9 9 ILE CD1 C 13 12.926 . . 1 . 95 . . 9 ILE CD1 . 18897 1 110 . 2 2 10 10 THR H H 1 8.313 0.003 . 1 . 96 . . 10 THR H . 18897 1 111 . 2 2 10 10 THR HA H 1 4.573 0.003 . 1 . 98 . . 10 THR HA . 18897 1 112 . 2 2 10 10 THR HB H 1 4.356 0.004 . 1 . 100 . . 10 THR HB . 18897 1 113 . 2 2 10 10 THR HG21 H 1 1.202 0.004 . 1 . 101 . . 10 THR HG21 . 18897 1 114 . 2 2 10 10 THR HG22 H 1 1.202 0.004 . 1 . 101 . . 10 THR HG22 . 18897 1 115 . 2 2 10 10 THR HG23 H 1 1.202 0.004 . 1 . 101 . . 10 THR HG23 . 18897 1 116 . 2 2 10 10 THR CA C 13 61.275 . . 1 . 97 . . 10 THR CA . 18897 1 117 . 2 2 10 10 THR CB C 13 70.172 . . 1 . 99 . . 10 THR CB . 18897 1 118 . 2 2 10 10 THR CG2 C 13 20.691 . . 1 . 102 . . 10 THR CG2 . 18897 1 119 . 2 2 11 11 THR H H 1 8.144 0.002 . 1 . 103 . . 11 THR H . 18897 1 120 . 2 2 11 11 THR HA H 1 4.453 0.001 . 1 . 105 . . 11 THR HA . 18897 1 121 . 2 2 11 11 THR HB H 1 3.981 0.004 . 1 . 107 . . 11 THR HB . 18897 1 122 . 2 2 11 11 THR HG21 H 1 0.979 0.003 . 1 . 108 . . 11 THR HG21 . 18897 1 123 . 2 2 11 11 THR HG22 H 1 0.979 0.003 . 1 . 108 . . 11 THR HG22 . 18897 1 124 . 2 2 11 11 THR HG23 H 1 0.979 0.003 . 1 . 108 . . 11 THR HG23 . 18897 1 125 . 2 2 11 11 THR CA C 13 60.840 . . 1 . 104 . . 11 THR CA . 18897 1 126 . 2 2 11 11 THR CB C 13 71.831 . . 1 . 106 . . 11 THR CB . 18897 1 127 . 2 2 11 11 THR CG2 C 13 21.435 . . 1 . 109 . . 11 THR CG2 . 18897 1 128 . 2 2 12 12 CYS H H 1 8.486 0.001 . 1 . 110 . . 12 CYS H . 18897 1 129 . 2 2 12 12 CYS HA H 1 5.136 0.001 . 1 . 112 . . 12 CYS HA . 18897 1 130 . 2 2 12 12 CYS HB2 H 1 2.866 0.004 . 2 . 114 . . 12 CYS HB2 . 18897 1 131 . 2 2 12 12 CYS HB3 H 1 2.591 0.01 . 2 . 115 . . 12 CYS HB3 . 18897 1 132 . 2 2 12 12 CYS CA C 13 53.896 . . 1 . 111 . . 12 CYS CA . 18897 1 133 . 2 2 12 12 CYS CB C 13 39.051 0.004 . 1 . 113 . . 12 CYS CB . 18897 1 134 . 2 2 13 13 CYS H H 1 9.263 . . 1 . 116 . . 13 CYS H . 18897 1 135 . 2 2 13 13 CYS HA H 1 4.357 0.005 . 1 . 118 . . 13 CYS HA . 18897 1 136 . 2 2 13 13 CYS HB2 H 1 3.448 0.008 . 2 . 120 . . 13 CYS HB2 . 18897 1 137 . 2 2 13 13 CYS HB3 H 1 3.101 0.003 . 2 . 121 . . 13 CYS HB3 . 18897 1 138 . 2 2 13 13 CYS CA C 13 55.112 . . 1 . 117 . . 13 CYS CA . 18897 1 139 . 2 2 13 13 CYS CB C 13 37.301 0.011 . 1 . 119 . . 13 CYS CB . 18897 1 140 . 2 2 14 14 GLY H H 1 7.863 0.003 . 1 . 122 . . 14 GLY H . 18897 1 141 . 2 2 14 14 GLY HA2 H 1 4.057 0.004 . 2 . 124 . . 14 GLY HA2 . 18897 1 142 . 2 2 14 14 GLY HA3 H 1 3.490 0.01 . 2 . 125 . . 14 GLY HA3 . 18897 1 143 . 2 2 14 14 GLY CA C 13 44.650 0.025 . 1 . 123 . . 14 GLY CA . 18897 1 144 . 2 2 15 15 TYR H H 1 7.742 0.003 . 1 . 126 . . 15 TYR H . 18897 1 145 . 2 2 15 15 TYR HA H 1 4.727 0.002 . 1 . 128 . . 15 TYR HA . 18897 1 146 . 2 2 15 15 TYR HB2 H 1 3.042 0.003 . 2 . 130 . . 15 TYR HB2 . 18897 1 147 . 2 2 15 15 TYR HB3 H 1 2.870 0.004 . 2 . 131 . . 15 TYR HB3 . 18897 1 148 . 2 2 15 15 TYR HD1 H 1 7.095 0.004 . 3 . 134 . . 15 TYR HD1 . 18897 1 149 . 2 2 15 15 TYR HD2 H 1 7.095 0.004 . 3 . 140 . . 15 TYR HD2 . 18897 1 150 . 2 2 15 15 TYR HE1 H 1 6.821 0.005 . 3 . 136 . . 15 TYR HE1 . 18897 1 151 . 2 2 15 15 TYR HE2 H 1 6.821 0.005 . 3 . 138 . . 15 TYR HE2 . 18897 1 152 . 2 2 15 15 TYR CA C 13 56.649 . . 1 . 127 . . 15 TYR CA . 18897 1 153 . 2 2 15 15 TYR CB C 13 40.684 0.003 . 1 . 129 . . 15 TYR CB . 18897 1 154 . 2 2 15 15 TYR CG C 13 130.593 . . 1 . 132 . . 15 TYR CG . 18897 1 155 . 2 2 15 15 TYR CD1 C 13 133.483 . . 3 . 133 . . 15 TYR CD1 . 18897 1 156 . 2 2 15 15 TYR CD2 C 13 133.483 . . 3 . 139 . . 15 TYR CD2 . 18897 1 157 . 2 2 15 15 TYR CE1 C 13 117.912 . . 3 . 135 . . 15 TYR CE1 . 18897 1 158 . 2 2 15 15 TYR CE2 C 13 117.912 . . 3 . 137 . . 15 TYR CE2 . 18897 1 159 . 2 2 16 16 ASN H H 1 9.080 0.001 . 1 . 141 . . 16 ASN H . 18897 1 160 . 2 2 16 16 ASN HA H 1 4.495 0.008 . 1 . 143 . . 16 ASN HA . 18897 1 161 . 2 2 16 16 ASN HB2 H 1 2.927 0.006 . 2 . 145 . . 16 ASN HB2 . 18897 1 162 . 2 2 16 16 ASN HB3 H 1 2.669 0.005 . 2 . 146 . . 16 ASN HB3 . 18897 1 163 . 2 2 16 16 ASN HD21 H 1 7.675 . . 1 . 147 . . 16 ASN HD21 . 18897 1 164 . 2 2 16 16 ASN HD22 H 1 6.981 0.001 . 1 . 148 . . 16 ASN HD22 . 18897 1 165 . 2 2 16 16 ASN CA C 13 52.872 . . 1 . 142 . . 16 ASN CA . 18897 1 166 . 2 2 16 16 ASN CB C 13 37.376 0.034 . 1 . 144 . . 16 ASN CB . 18897 1 167 . 2 2 17 17 HYP HA H 1 4.793 . . 1 . 151 . . 17 HYP HA . 18897 1 168 . 2 2 17 17 HYP HB2 H 1 2.200 0.004 . 2 . 153 . . 17 HYP HB2 . 18897 1 169 . 2 2 17 17 HYP HB3 H 1 2.064 0.005 . 2 . 154 . . 17 HYP HB3 . 18897 1 170 . 2 2 17 17 HYP HG H 1 4.626 0.006 . 1 . 156 . . 17 HYP HG . 18897 1 171 . 2 2 17 17 HYP HD22 H 1 3.829 0.024 . 2 . 157 . . 17 HYP HD22 . 18897 1 172 . 2 2 17 17 HYP HD23 H 1 3.800 0.001 . 2 . 158 . . 17 HYP HD23 . 18897 1 173 . 2 2 17 17 HYP CA C 13 62.341 . . 1 . 150 . . 17 HYP CA . 18897 1 174 . 2 2 17 17 HYP CB C 13 39.100 0.007 . 1 . 152 . . 17 HYP CB . 18897 1 175 . 2 2 17 17 HYP CG C 13 72.221 . . 1 . 155 . . 17 HYP CG . 18897 1 176 . 2 2 17 17 HYP CD C 13 57.689 . . 1 . 149 . . 17 HYP CD . 18897 1 177 . 2 2 18 18 GLY H H 1 9.261 0.002 . 1 . 159 . . 18 GLY H . 18897 1 178 . 2 2 18 18 GLY HA2 H 1 4.362 0.002 . 2 . 161 . . 18 GLY HA2 . 18897 1 179 . 2 2 18 18 GLY HA3 H 1 3.767 0.009 . 2 . 162 . . 18 GLY HA3 . 18897 1 180 . 2 2 18 18 GLY CA C 13 44.683 0.008 . 1 . 160 . . 18 GLY CA . 18897 1 181 . 2 2 19 19 THR H H 1 7.824 0.005 . 1 . 163 . . 19 THR H . 18897 1 182 . 2 2 19 19 THR HA H 1 4.610 0.001 . 1 . 165 . . 19 THR HA . 18897 1 183 . 2 2 19 19 THR HB H 1 4.256 0.007 . 1 . 167 . . 19 THR HB . 18897 1 184 . 2 2 19 19 THR HG21 H 1 1.168 0.001 . 1 . 168 . . 19 THR HG21 . 18897 1 185 . 2 2 19 19 THR HG22 H 1 1.168 0.001 . 1 . 168 . . 19 THR HG22 . 18897 1 186 . 2 2 19 19 THR HG23 H 1 1.168 0.001 . 1 . 168 . . 19 THR HG23 . 18897 1 187 . 2 2 19 19 THR CA C 13 60.827 . . 1 . 164 . . 19 THR CA . 18897 1 188 . 2 2 19 19 THR CB C 13 71.300 . . 1 . 166 . . 19 THR CB . 18897 1 189 . 2 2 19 19 THR CG2 C 13 21.021 . . 1 . 169 . . 19 THR CG2 . 18897 1 190 . 2 2 20 20 MET H H 1 8.333 0.002 . 1 . 170 . . 20 MET H . 18897 1 191 . 2 2 20 20 MET HA H 1 4.692 0.002 . 1 . 172 . . 20 MET HA . 18897 1 192 . 2 2 20 20 MET HB2 H 1 2.003 0.001 . 1 . 174 . . 20 MET HB2 . 18897 1 193 . 2 2 20 20 MET HB3 H 1 2.003 0.001 . 1 . 175 . . 20 MET HB3 . 18897 1 194 . 2 2 20 20 MET HG2 H 1 2.541 0.001 . 2 . 177 . . 20 MET HG2 . 18897 1 195 . 2 2 20 20 MET HG3 H 1 2.493 0.003 . 2 . 178 . . 20 MET HG3 . 18897 1 196 . 2 2 20 20 MET HE1 H 1 2.072 0.002 . 1 . 179 . . 20 MET HE1 . 18897 1 197 . 2 2 20 20 MET HE2 H 1 2.072 0.002 . 1 . 179 . . 20 MET HE2 . 18897 1 198 . 2 2 20 20 MET HE3 H 1 2.072 0.002 . 1 . 179 . . 20 MET HE3 . 18897 1 199 . 2 2 20 20 MET CA C 13 54.607 . . 1 . 171 . . 20 MET CA . 18897 1 200 . 2 2 20 20 MET CB C 13 35.313 . . 1 . 173 . . 20 MET CB . 18897 1 201 . 2 2 20 20 MET CG C 13 31.543 0.002 . 1 . 176 . . 20 MET CG . 18897 1 202 . 2 2 20 20 MET CE C 13 16.765 . . 1 . 180 . . 20 MET CE . 18897 1 203 . 2 2 21 21 CYS H H 1 8.735 0.001 . 1 . 181 . . 21 CYS H . 18897 1 204 . 2 2 21 21 CYS HA H 1 5.042 0.001 . 1 . 183 . . 21 CYS HA . 18897 1 205 . 2 2 21 21 CYS HB2 H 1 3.800 . . 2 . 185 . . 21 CYS HB2 . 18897 1 206 . 2 2 21 21 CYS HB3 H 1 3.175 0.003 . 2 . 186 . . 21 CYS HB3 . 18897 1 207 . 2 2 21 21 CYS CA C 13 53.653 . . 1 . 182 . . 21 CYS CA . 18897 1 208 . 2 2 21 21 CYS CB C 13 46.949 0.015 . 1 . 184 . . 21 CYS CB . 18897 1 209 . 2 2 22 22 HYP HA H 1 4.697 0.006 . 1 . 189 . . 22 HYP HA . 18897 1 210 . 2 2 22 22 HYP HB2 H 1 2.497 0.001 . 2 . 191 . . 22 HYP HB2 . 18897 1 211 . 2 2 22 22 HYP HB3 H 1 2.342 0.003 . 2 . 192 . . 22 HYP HB3 . 18897 1 212 . 2 2 22 22 HYP HG H 1 4.699 0.005 . 1 . 194 . . 22 HYP HG . 18897 1 213 . 2 2 22 22 HYP HD22 H 1 3.865 0.001 . 2 . 195 . . 22 HYP HD22 . 18897 1 214 . 2 2 22 22 HYP HD23 H 1 3.785 0.001 . 2 . 196 . . 22 HYP HD23 . 18897 1 215 . 2 2 22 22 HYP CA C 13 61.523 . . 1 . 188 . . 22 HYP CA . 18897 1 216 . 2 2 22 22 HYP CB C 13 40.139 0.014 . 1 . 190 . . 22 HYP CB . 18897 1 217 . 2 2 22 22 HYP CG C 13 72.578 . . 1 . 193 . . 22 HYP CG . 18897 1 218 . 2 2 22 22 HYP CD C 13 58.179 0.007 . 1 . 187 . . 22 HYP CD . 18897 1 219 . 2 2 23 23 SER H H 1 8.929 . . 1 . 197 . . 23 SER H . 18897 1 220 . 2 2 23 23 SER HA H 1 4.311 0.003 . 1 . 199 . . 23 SER HA . 18897 1 221 . 2 2 23 23 SER HB2 H 1 3.956 0.007 . 1 . 201 . . 23 SER HB2 . 18897 1 222 . 2 2 23 23 SER HB3 H 1 3.956 0.007 . 1 . 202 . . 23 SER HB3 . 18897 1 223 . 2 2 23 23 SER CA C 13 61.334 . . 1 . 198 . . 23 SER CA . 18897 1 224 . 2 2 23 23 SER CB C 13 62.423 . . 1 . 200 . . 23 SER CB . 18897 1 225 . 2 2 24 24 CYS H H 1 8.610 0.001 . 1 . 203 . . 24 CYS H . 18897 1 226 . 2 2 24 24 CYS HA H 1 4.265 0.003 . 1 . 205 . . 24 CYS HA . 18897 1 227 . 2 2 24 24 CYS HB2 H 1 3.080 0.003 . 2 . 207 . . 24 CYS HB2 . 18897 1 228 . 2 2 24 24 CYS HB3 H 1 2.957 0.009 . 2 . 208 . . 24 CYS HB3 . 18897 1 229 . 2 2 24 24 CYS CA C 13 57.164 . . 1 . 204 . . 24 CYS CA . 18897 1 230 . 2 2 24 24 CYS CB C 13 39.715 0.003 . 1 . 206 . . 24 CYS CB . 18897 1 231 . 2 2 25 25 MET H H 1 8.262 0.001 . 1 . 209 . . 25 MET H . 18897 1 232 . 2 2 25 25 MET HA H 1 4.313 0.002 . 1 . 211 . . 25 MET HA . 18897 1 233 . 2 2 25 25 MET HB2 H 1 2.284 0.001 . 2 . 213 . . 25 MET HB2 . 18897 1 234 . 2 2 25 25 MET HB3 H 1 2.224 0.001 . 2 . 214 . . 25 MET HB3 . 18897 1 235 . 2 2 25 25 MET HG2 H 1 2.737 . . 2 . 216 . . 25 MET HG2 . 18897 1 236 . 2 2 25 25 MET HG3 H 1 2.662 0.002 . 2 . 217 . . 25 MET HG3 . 18897 1 237 . 2 2 25 25 MET HE1 H 1 2.143 . . 1 . 218 . . 25 MET HE1 . 18897 1 238 . 2 2 25 25 MET HE2 H 1 2.143 . . 1 . 218 . . 25 MET HE2 . 18897 1 239 . 2 2 25 25 MET HE3 H 1 2.143 . . 1 . 218 . . 25 MET HE3 . 18897 1 240 . 2 2 25 25 MET CA C 13 58.267 . . 1 . 210 . . 25 MET CA . 18897 1 241 . 2 2 25 25 MET CB C 13 32.007 0.013 . 1 . 212 . . 25 MET CB . 18897 1 242 . 2 2 25 25 MET CG C 13 33.096 0.035 . 1 . 215 . . 25 MET CG . 18897 1 243 . 2 2 25 25 MET CE C 13 17.003 . . 1 . 219 . . 25 MET CE . 18897 1 244 . 2 2 26 26 CYS H H 1 7.970 0.002 . 1 . 220 . . 26 CYS H . 18897 1 245 . 2 2 26 26 CYS HA H 1 4.651 0.002 . 1 . 222 . . 26 CYS HA . 18897 1 246 . 2 2 26 26 CYS HB2 H 1 3.485 0.001 . 2 . 224 . . 26 CYS HB2 . 18897 1 247 . 2 2 26 26 CYS HB3 H 1 2.971 0.008 . 2 . 225 . . 26 CYS HB3 . 18897 1 248 . 2 2 26 26 CYS CA C 13 54.868 . . 1 . 221 . . 26 CYS CA . 18897 1 249 . 2 2 26 26 CYS CB C 13 35.656 0.013 . 1 . 223 . . 26 CYS CB . 18897 1 250 . 2 2 27 27 THR H H 1 7.314 0.004 . 1 . 226 . . 27 THR H . 18897 1 251 . 2 2 27 27 THR HA H 1 4.464 0.003 . 1 . 228 . . 27 THR HA . 18897 1 252 . 2 2 27 27 THR HB H 1 4.594 0.007 . 1 . 230 . . 27 THR HB . 18897 1 253 . 2 2 27 27 THR HG21 H 1 1.138 0.003 . 1 . 231 . . 27 THR HG21 . 18897 1 254 . 2 2 27 27 THR HG22 H 1 1.138 0.003 . 1 . 231 . . 27 THR HG22 . 18897 1 255 . 2 2 27 27 THR HG23 H 1 1.138 0.003 . 1 . 231 . . 27 THR HG23 . 18897 1 256 . 2 2 27 27 THR CA C 13 60.126 . . 1 . 227 . . 27 THR CA . 18897 1 257 . 2 2 27 27 THR CB C 13 68.848 . . 1 . 229 . . 27 THR CB . 18897 1 258 . 2 2 27 27 THR CG2 C 13 21.712 . . 1 . 232 . . 27 THR CG2 . 18897 1 259 . 2 2 28 28 ASN H H 1 7.818 0.001 . 1 . 233 . . 28 ASN H . 18897 1 260 . 2 2 28 28 ASN HA H 1 4.635 0.007 . 1 . 235 . . 28 ASN HA . 18897 1 261 . 2 2 28 28 ASN HB2 H 1 3.266 0.001 . 2 . 237 . . 28 ASN HB2 . 18897 1 262 . 2 2 28 28 ASN HB3 H 1 2.769 0.005 . 2 . 238 . . 28 ASN HB3 . 18897 1 263 . 2 2 28 28 ASN HD21 H 1 7.630 . . 1 . 239 . . 28 ASN HD21 . 18897 1 264 . 2 2 28 28 ASN HD22 H 1 6.870 . . 1 . 240 . . 28 ASN HD22 . 18897 1 265 . 2 2 28 28 ASN CA C 13 54.236 . . 1 . 234 . . 28 ASN CA . 18897 1 266 . 2 2 28 28 ASN CB C 13 36.936 0.008 . 1 . 236 . . 28 ASN CB . 18897 1 267 . 2 2 29 29 THR H H 1 8.347 0.003 . 1 . 241 . . 29 THR H . 18897 1 268 . 2 2 29 29 THR HA H 1 4.658 0.003 . 1 . 243 . . 29 THR HA . 18897 1 269 . 2 2 29 29 THR HB H 1 4.630 . . 1 . 245 . . 29 THR HB . 18897 1 270 . 2 2 29 29 THR HG21 H 1 1.152 . . 1 . 246 . . 29 THR HG21 . 18897 1 271 . 2 2 29 29 THR HG22 H 1 1.152 . . 1 . 246 . . 29 THR HG22 . 18897 1 272 . 2 2 29 29 THR HG23 H 1 1.152 . . 1 . 246 . . 29 THR HG23 . 18897 1 273 . 2 2 29 29 THR CA C 13 60.180 . . 1 . 242 . . 29 THR CA . 18897 1 274 . 2 2 29 29 THR CB C 13 68.591 . . 1 . 244 . . 29 THR CB . 18897 1 275 . 2 2 29 29 THR CG2 C 13 21.216 . . 1 . 247 . . 29 THR CG2 . 18897 1 276 . 2 2 30 30 CYS H H 1 8.317 0.003 . 1 . 248 . . 30 CYS H . 18897 1 277 . 2 2 30 30 CYS HA H 1 4.426 . . 1 . 250 . . 30 CYS HA . 18897 1 278 . 2 2 30 30 CYS HB2 H 1 2.902 0.001 . 2 . 252 . . 30 CYS HB2 . 18897 1 279 . 2 2 30 30 CYS HB3 H 1 3.238 0.001 . 2 . 253 . . 30 CYS HB3 . 18897 1 280 . 2 2 30 30 CYS CA C 13 55.470 . . 1 . 249 . . 30 CYS CA . 18897 1 281 . 2 2 30 30 CYS CB C 13 40.392 0.023 . 1 . 251 . . 30 CYS CB . 18897 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Entry_ID 18897 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4b1q/ebi/cctxglycan.bmrb.csh' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NOESY 1 $sample_1 solution 18897 2 2 TOCSY 1 $sample_1 solution 18897 2 3 COSY 1 $sample_1 solution 18897 2 4 H2BC 1 $sample_1 solution 18897 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 A2G H1 H 1 4.835 . . 1 . 255 . . 1 A2G H1 . 18897 2 2 . 1 1 1 1 A2G H2 H 1 4.286 . . 1 . 257 . . 1 A2G H2 . 18897 2 3 . 1 1 1 1 A2G H3 H 1 4.238 . . 1 . 261 . . 1 A2G H3 . 18897 2 4 . 1 1 1 1 A2G H4 H 1 4.156 . . 1 . 263 . . 1 A2G H4 . 18897 2 5 . 1 1 1 1 A2G H5 H 1 4.066 . . 1 . 265 . . 1 A2G H5 . 18897 2 6 . 1 1 1 1 A2G H6 H 1 3.848 . . 1 . 268 . . 1 A2G H6 . 18897 2 7 . 1 1 1 1 A2G H8 H 1 2.052 . . 1 . 259 . . 1 A2G H8 . 18897 2 8 . 1 1 1 1 A2G H8A H 1 2.052 . . 1 . 259 . . 1 A2G H8A . 18897 2 9 . 1 1 1 1 A2G H8B H 1 2.052 . . 1 . 259 . . 1 A2G H8B . 18897 2 10 . 1 1 1 1 A2G H14 H 1 3.533 . . 1 . 267 . . 1 A2G H14 . 18897 2 11 . 1 1 1 1 A2G HN2 H 1 8.483 . . 1 . 258 . . 1 A2G HN2 . 18897 2 12 . 1 1 1 1 A2G C1 C 13 100.875 . . 1 . 254 . . 1 A2G C1 . 18897 2 13 . 1 1 1 1 A2G C2 C 13 51.393 . . 1 . 256 . . 1 A2G C2 . 18897 2 14 . 1 1 1 1 A2G C3 C 13 75.605 . . 1 . 260 . . 1 A2G C3 . 18897 2 15 . 1 1 1 1 A2G C4 C 13 71.855 . . 1 . 262 . . 1 A2G C4 . 18897 2 16 . 1 1 1 1 A2G C5 C 13 71.278 . . 1 . 264 . . 1 A2G C5 . 18897 2 17 . 1 1 1 1 A2G C6 C 13 68.894 . . 1 . 266 . . 1 A2G C6 . 18897 2 18 . 1 1 2 2 NDG H1 H 1 4.819 0.001 . 1 . 270 . . 2 NDG H1 . 18897 2 19 . 1 1 2 2 NDG H2 H 1 3.953 0.003 . 1 . 272 . . 2 NDG H2 . 18897 2 20 . 1 1 2 2 NDG H3 H 1 3.841 0.004 . 1 . 276 . . 2 NDG H3 . 18897 2 21 . 1 1 2 2 NDG H4 H 1 3.610 0.001 . 1 . 278 . . 2 NDG H4 . 18897 2 22 . 1 1 2 2 NDG H5 H 1 3.907 0.002 . 1 . 280 . . 2 NDG H5 . 18897 2 23 . 1 1 2 2 NDG H6C1 H 1 3.842 0.001 . 1 . 282 . . 2 NDG H6C1 . 18897 2 24 . 1 1 2 2 NDG H6C2 H 1 3.842 0.001 . 1 . 283 . . 2 NDG H6C2 . 18897 2 25 . 1 1 2 2 NDG H8C1 H 1 2.042 . . 1 . 274 . . 2 NDG H8C1 . 18897 2 26 . 1 1 2 2 NDG H8C2 H 1 2.042 . . 1 . 274 . . 2 NDG H8C2 . 18897 2 27 . 1 1 2 2 NDG H8C3 H 1 2.042 . . 1 . 274 . . 2 NDG H8C3 . 18897 2 28 . 1 1 2 2 NDG HA H 1 8.101 . . 1 . 273 . . 2 NDG HA . 18897 2 29 . 1 1 2 2 NDG C1 C 13 99.152 . . 1 . 269 . . 2 NDG C1 . 18897 2 30 . 1 1 2 2 NDG C2 C 13 56.252 . . 1 . 271 . . 2 NDG C2 . 18897 2 31 . 1 1 2 2 NDG C3 C 13 72.537 . . 1 . 275 . . 2 NDG C3 . 18897 2 32 . 1 1 2 2 NDG C4 C 13 80.598 . . 1 . 277 . . 2 NDG C4 . 18897 2 33 . 1 1 2 2 NDG C5 C 13 62.515 . . 1 . 279 . . 2 NDG C5 . 18897 2 34 . 1 1 2 2 NDG C6 C 13 73.342 . . 1 . 281 . . 2 NDG C6 . 18897 2 35 . 1 1 3 3 GXL H1 H 1 5.030 0.001 . 1 . 285 . . 3 GXL H1 . 18897 2 36 . 1 1 3 3 GXL H2 H 1 3.833 0.001 . 1 . 287 . . 3 GXL H2 . 18897 2 37 . 1 1 3 3 GXL H3 H 1 3.972 0.001 . 1 . 289 . . 3 GXL H3 . 18897 2 38 . 1 1 3 3 GXL H4 H 1 3.813 . . 1 . 290 . . 3 GXL H4 . 18897 2 39 . 1 1 3 3 GXL H5 H 1 4.212 0.001 . 1 . 292 . . 3 GXL H5 . 18897 2 40 . 1 1 3 3 GXL H6C1 H 1 3.674 . . 1 . 294 . . 3 GXL H6C1 . 18897 2 41 . 1 1 3 3 GXL H6C2 H 1 3.674 . . 1 . 295 . . 3 GXL H6C2 . 18897 2 42 . 1 1 3 3 GXL C1 C 13 102.326 . . 1 . 284 . . 3 GXL C1 . 18897 2 43 . 1 1 3 3 GXL C2 C 13 70.924 . . 1 . 286 . . 3 GXL C2 . 18897 2 44 . 1 1 3 3 GXL C3 C 13 71.588 . . 1 . 288 . . 3 GXL C3 . 18897 2 45 . 1 1 3 3 GXL C5 C 13 73.234 . . 1 . 291 . . 3 GXL C5 . 18897 2 46 . 1 1 3 3 GXL C6 C 13 63.005 . . 1 . 293 . . 3 GXL C6 . 18897 2 47 . 1 1 4 4 GAL H1 H 1 4.603 0.001 . 1 . 299 . . 4 GAL H1 . 18897 2 48 . 1 1 4 4 GAL H2 H 1 3.724 0.003 . 1 . 301 . . 4 GAL H2 . 18897 2 49 . 1 1 4 4 GAL H3 H 1 3.789 0.002 . 1 . 297 . . 4 GAL H3 . 18897 2 50 . 1 1 4 4 GAL H4 H 1 3.818 . . 1 . 303 . . 4 GAL H4 . 18897 2 51 . 1 1 4 4 GAL H5 H 1 3.589 0.001 . 1 . 305 . . 4 GAL H5 . 18897 2 52 . 1 1 4 4 GAL H61 H 1 3.695 0.002 . 2 . 307 . . 4 GAL H61 . 18897 2 53 . 1 1 4 4 GAL H62 H 1 3.751 0.003 . 2 . 308 . . 4 GAL H62 . 18897 2 54 . 1 1 4 4 GAL C1 C 13 104.457 . . 1 . 298 . . 4 GAL C1 . 18897 2 55 . 1 1 4 4 GAL C2 C 13 77.573 . . 1 . 300 . . 4 GAL C2 . 18897 2 56 . 1 1 4 4 GAL C3 C 13 76.265 . . 1 . 296 . . 4 GAL C3 . 18897 2 57 . 1 1 4 4 GAL C4 C 13 71.700 . . 1 . 302 . . 4 GAL C4 . 18897 2 58 . 1 1 4 4 GAL C5 C 13 77.882 . . 1 . 304 . . 4 GAL C5 . 18897 2 59 . 1 1 4 4 GAL C6 C 13 63.675 0.013 . 1 . 306 . . 4 GAL C6 . 18897 2 60 . 1 1 5 5 GXL H1 H 1 5.340 0.001 . 1 . 310 . . 5 GXL H1 . 18897 2 61 . 1 1 5 5 GXL H2 H 1 3.789 0.003 . 1 . 312 . . 5 GXL H2 . 18897 2 62 . 1 1 5 5 GXL H3 H 1 3.676 0.002 . 1 . 314 . . 5 GXL H3 . 18897 2 63 . 1 1 5 5 GXL H4 H 1 3.859 0.002 . 1 . 316 . . 5 GXL H4 . 18897 2 64 . 1 1 5 5 GXL H5 H 1 4.240 0.001 . 1 . 318 . . 5 GXL H5 . 18897 2 65 . 1 1 5 5 GXL H6C1 H 1 3.771 0.004 . 2 . 320 . . 5 GXL H6C1 . 18897 2 66 . 1 1 5 5 GXL H6C2 H 1 3.681 0.001 . 2 . 321 . . 5 GXL H6C2 . 18897 2 67 . 1 1 5 5 GXL C1 C 13 101.240 . . 1 . 309 . . 5 GXL C1 . 18897 2 68 . 1 1 5 5 GXL C2 C 13 70.990 . . 1 . 311 . . 5 GXL C2 . 18897 2 69 . 1 1 5 5 GXL C3 C 13 71.840 . . 1 . 313 . . 5 GXL C3 . 18897 2 70 . 1 1 5 5 GXL C4 C 13 72.194 . . 1 . 315 . . 5 GXL C4 . 18897 2 71 . 1 1 5 5 GXL C5 C 13 72.918 . . 1 . 317 . . 5 GXL C5 . 18897 2 72 . 1 1 5 5 GXL C6 C 13 64.315 0.022 . 1 . 319 . . 5 GXL C6 . 18897 2 stop_ save_