################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52654 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ORF6g_G _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 . _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 '1H-detected CP-based SAFR-hCH' . . . 52654 1 2 '1H-detected CP-based SAFR-hNH' . . . 52654 1 3 '1H-detected CP-based SAFR-hCCH' . . . 52654 1 4 '1H-detected CP-based SAFR-hNCAH' . . . 52654 1 5 '1H-detected SAFR hCH refocused INEPT' . . . 52654 1 6 '1H-detected CP-based SAFR hCoNH' . . . 52654 1 7 '1H-detected SAFR hNH refocused INEPT' . . . 52654 1 8 '1H-detected CP-based SAFR-hCANH' . . . 52654 1 9 '1H-detected SAFR CP-based hNcoCAH' . . . 52654 1 10 '1H-detected CP-based SAFR-hCH' . . . 52654 1 11 '1H-detected CP-based SAFR-hNH' . . . 52654 1 12 '1H-detected CP-based SAFR-hCH' . . . 52654 1 13 '1H-detected CP-based SAFR-hNH' . . . 52654 1 14 '1H-detected CP-based SAFR-hCCH' . . . 52654 1 15 '1H-detected CP-based SAFR-hNCAH' . . . 52654 1 16 '1H-detected SAFR hCH refocused INEPT' . . . 52654 1 17 '1H-detected CP-based SAFR hCoNH' . . . 52654 1 18 '1H-detected SAFR hNH refocused INEPT' . . . 52654 1 19 '1H-detected CP-based SAFR-hCANH' . . . 52654 1 20 '1H-detected CP-based SAFR-hCH' . . . 52654 1 21 '1H-detected CP-based SAFR-hNH' . . . 52654 1 22 '1H-detected CP-based SAFR-hCH' . . . 52654 1 23 '1H-detected CP-based SAFR-hNH' . . . 52654 1 24 '1H-detected CP-based SAFR-hCCH' . . . 52654 1 25 '1H-detected CP-based SAFR-hNCAH' . . . 52654 1 26 '1H-detected SAFR hCH refocused INEPT' . . . 52654 1 27 '1H-detected SAFR hNH refocused INEPT' . . . 52654 1 28 '1H-detected CP-based SAFR hCoNH' . . . 52654 1 29 '1H-detected CP-based SAFR-hCANH' . . . 52654 1 30 '1H-detected CP-based SAFR-hCH' . . . 52654 1 31 '1H-detected CP-based SAFR-hNH' . . . 52654 1 32 '1H-detected CP-based SAFR-hCCH' . . . 52654 1 33 '1H-detected CP-based SAFR-hNCAH' . . . 52654 1 34 '1H-detected SAFR hCH refocused INEPT' . . . 52654 1 35 '1H-detected SAFR hNH refocused INEPT' . . . 52654 1 36 '1H-detected CP-based SAFR hCoNH' . . . 52654 1 37 '1H-detected CP-based SAFR-hCANH' . . . 52654 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52654 1 2 $software_2 . . 52654 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3 3 HIS HA H 1 3.756186277 0.03033012001 . 1 . . . . . 3 HIS HA . 52654 1 2 . 1 . 1 3 3 HIS HB2 H 1 2.641550147 0.04737208253 . 2 . . . . . 3 HIS HB . 52654 1 3 . 1 . 1 3 3 HIS HB3 H 1 2.641550147 0.04737208253 . 2 . . . . . 3 HIS HB . 52654 1 4 . 1 . 1 3 3 HIS HD2 H 1 6.410158849 . . 1 . . . . . 3 HIS HD2 . 52654 1 5 . 1 . 1 3 3 HIS HE1 H 1 7.424524554 0.009772180978 . 1 . . . . . 3 HIS HE1 . 52654 1 6 . 1 . 1 3 3 HIS CA C 13 55.70630248 0.1182648322 . 1 . . . . . 3 HIS CA . 52654 1 7 . 1 . 1 3 3 HIS CB C 13 30.76672068 0.2442012365 . 1 . . . . . 3 HIS CB . 52654 1 8 . 1 . 1 3 3 HIS CD2 C 13 116.0072537 0.0708384179 . 1 . . . . . 3 HIS CD2 . 52654 1 9 . 1 . 1 3 3 HIS CE1 C 13 139.709995 0.2756003458 . 1 . . . . . 3 HIS CE1 . 52654 1 10 . 1 . 1 5 5 VAL H H 1 7.128546542 . . 1 . . . . . 5 VAL H . 52654 1 11 . 1 . 1 5 5 VAL HA H 1 3.952111516 0.005779069873 . 1 . . . . . 5 VAL HA . 52654 1 12 . 1 . 1 5 5 VAL HB H 1 1.966262646 0.0180392517 . 1 . . . . . 5 VAL HB . 52654 1 13 . 1 . 1 5 5 VAL HG11 H 1 0.953520092 0.01588302536 . 2 . . . . . 5 VAL HG . 52654 1 14 . 1 . 1 5 5 VAL HG12 H 1 0.953520092 0.01588302536 . 2 . . . . . 5 VAL HG . 52654 1 15 . 1 . 1 5 5 VAL HG13 H 1 0.953520092 0.01588302536 . 2 . . . . . 5 VAL HG . 52654 1 16 . 1 . 1 5 5 VAL HG21 H 1 0.953520092 0.01588302536 . 2 . . . . . 5 VAL HG . 52654 1 17 . 1 . 1 5 5 VAL HG22 H 1 0.953520092 0.01588302536 . 2 . . . . . 5 VAL HG . 52654 1 18 . 1 . 1 5 5 VAL HG23 H 1 0.953520092 0.01588302536 . 2 . . . . . 5 VAL HG . 52654 1 19 . 1 . 1 5 5 VAL CA C 13 62.12188278 0.1594461035 . 1 . . . . . 5 VAL CA . 52654 1 20 . 1 . 1 5 5 VAL CB C 13 32.97342228 0.2615780302 . 1 . . . . . 5 VAL CB . 52654 1 21 . 1 . 1 5 5 VAL CG1 C 13 21.36432948 0.2936934601 . 2 . . . . . 5 VAL CG# . 52654 1 22 . 1 . 1 5 5 VAL CG2 C 13 21.36432948 0.2936934601 . 2 . . . . . 5 VAL CG# . 52654 1 23 . 1 . 1 5 5 VAL N N 15 122.0218991 0.0458658584 . 1 . . . . . 5 VAL N . 52654 1 24 . 1 . 1 6 6 ASP HA H 1 4.839266267 0.09652558121 . 1 . . . . . 6 ASP HA . 52654 1 25 . 1 . 1 6 6 ASP HB2 H 1 2.380217322 0.01376121157 . 2 . . . . . 6 ASP HB2 . 52654 1 26 . 1 . 1 6 6 ASP CA C 13 54.09181403 0.06678874296 . 1 . . . . . 6 ASP CA . 52654 1 27 . 1 . 1 6 6 ASP CB C 13 42.45095821 . . 1 . . . . . 6 ASP CB . 52654 1 28 . 1 . 1 8 8 GLN H H 1 8.135004233 0.008683660886 . 1 . . . . . 8 GLN H . 52654 1 29 . 1 . 1 8 8 GLN HA H 1 4.710671789 0.06822645762 . 1 . . . . . 8 GLN HA . 52654 1 30 . 1 . 1 8 8 GLN HB2 H 1 1.871691594 0.05926808869 . 2 . . . . . 8 GLN HB . 52654 1 31 . 1 . 1 8 8 GLN HB3 H 1 1.871691594 0.05926808869 . 2 . . . . . 8 GLN HB . 52654 1 32 . 1 . 1 8 8 GLN HG2 H 1 2.201389059 0.01133260585 . 2 . . . . . 8 GLN HG . 52654 1 33 . 1 . 1 8 8 GLN HG3 H 1 2.201389059 0.01133260585 . 2 . . . . . 8 GLN HG . 52654 1 34 . 1 . 1 8 8 GLN HE22 H 1 7.058201554 0.4543975977 . 2 . . . . . 8 GLN HE2 . 52654 1 35 . 1 . 1 8 8 GLN CA C 13 54.96996391 0.2522822024 . 1 . . . . . 8 GLN CA . 52654 1 36 . 1 . 1 8 8 GLN CB C 13 30.3541276 0.1672053355 . 1 . . . . . 8 GLN CB . 52654 1 37 . 1 . 1 8 8 GLN CG C 13 34.1411210 0.2027633951 . 1 . . . . . 8 GLN CG . 52654 1 38 . 1 . 1 8 8 GLN N N 15 118.2360635 0.1578957761 . 1 . . . . . 8 GLN N . 52654 1 39 . 1 . 1 8 8 GLN NE2 N 15 110.9047381 0.007949987092 . 1 . . . . . 8 GLN NE2 . 52654 1 40 . 1 . 1 9 9 VAL H H 1 8.758531958 0.04121548702 . 1 . . . . . 9 VAL H . 52654 1 41 . 1 . 1 9 9 VAL HA H 1 4.555160839 0.0250886403 . 1 . . . . . 9 VAL HA . 52654 1 42 . 1 . 1 9 9 VAL HB H 1 1.824960397 0.02486982593 . 1 . . . . . 9 VAL HB . 52654 1 43 . 1 . 1 9 9 VAL HG11 H 1 0.4659482165 0.0805972892 . 2 . . . . . 9 VAL HG . 52654 1 44 . 1 . 1 9 9 VAL HG12 H 1 0.4659482165 0.0805972892 . 2 . . . . . 9 VAL HG . 52654 1 45 . 1 . 1 9 9 VAL HG13 H 1 0.4659482165 0.0805972892 . 2 . . . . . 9 VAL HG . 52654 1 46 . 1 . 1 9 9 VAL HG21 H 1 0.4659482165 0.0805972892 . 2 . . . . . 9 VAL HG . 52654 1 47 . 1 . 1 9 9 VAL HG22 H 1 0.4659482165 0.0805972892 . 2 . . . . . 9 VAL HG . 52654 1 48 . 1 . 1 9 9 VAL HG23 H 1 0.4659482165 0.0805972892 . 2 . . . . . 9 VAL HG . 52654 1 49 . 1 . 1 9 9 VAL CA C 13 59.67267592 0.1146544619 . 1 . . . . . 9 VAL CA . 52654 1 50 . 1 . 1 9 9 VAL CB C 13 35.76871846 0.1262272931 . 1 . . . . . 9 VAL CB . 52654 1 51 . 1 . 1 9 9 VAL CG1 C 13 20.8890212 0.2305391127 . 1 . . . . . 9 VAL CG# . 52654 1 52 . 1 . 1 9 9 VAL CG2 C 13 20.8890212 0.2305391127 . 2 . . . . . 9 VAL CG# . 52654 1 53 . 1 . 1 9 9 VAL N N 15 120.9539394 0.1323647122 . 1 . . . . . 9 VAL N . 52654 1 54 . 1 . 1 10 10 THR H H 1 7.358563725 0.2587651664 . 1 . . . . . 10 THR H . 52654 1 55 . 1 . 1 10 10 THR HA H 1 5.012302952 0.08741272083 . 1 . . . . . 10 THR HA . 52654 1 56 . 1 . 1 10 10 THR HB H 1 4.591414512 0.1256570228 . 1 . . . . . 10 THR HB . 52654 1 57 . 1 . 1 10 10 THR HG21 H 1 1.007200432 0.02139715433 . 1 . . . . . 10 THR HG2 . 52654 1 58 . 1 . 1 10 10 THR HG22 H 1 1.007200432 0.02139715433 . 1 . . . . . 10 THR HG2 . 52654 1 59 . 1 . 1 10 10 THR HG23 H 1 1.007200432 0.02139715433 . 1 . . . . . 10 THR HG2 . 52654 1 60 . 1 . 1 10 10 THR CA C 13 59.48442153 0.1589190167 . 1 . . . . . 10 THR CA . 52654 1 61 . 1 . 1 10 10 THR CB C 13 72.53778165 0.2340314778 . 1 . . . . . 10 THR CB . 52654 1 62 . 1 . 1 10 10 THR CG2 C 13 22.14720978 0.1671704126 . 1 . . . . . 10 THR CG2 . 52654 1 63 . 1 . 1 10 10 THR N N 15 108.5077668 0.7804892326 . 1 . . . . . 10 THR N . 52654 1 64 . 1 . 1 12 12 ALA H H 1 9.266918358 0.06467516266 . 1 . . . . . 12 ALA H . 52654 1 65 . 1 . 1 12 12 ALA HA H 1 3.907774452 0.01963847397 . 1 . . . . . 12 ALA HA . 52654 1 66 . 1 . 1 12 12 ALA HB1 H 1 1.358508173 0.02650657234 . 1 . . . . . 12 ALA HB . 52654 1 67 . 1 . 1 12 12 ALA HB2 H 1 1.358508173 0.02650657234 . 1 . . . . . 12 ALA HB . 52654 1 68 . 1 . 1 12 12 ALA HB3 H 1 1.358508173 0.02650657234 . 1 . . . . . 12 ALA HB . 52654 1 69 . 1 . 1 12 12 ALA CA C 13 55.87872557 0.1646315861 . 1 . . . . . 12 ALA CA . 52654 1 70 . 1 . 1 12 12 ALA CB C 13 18.3803855 0.1959448466 . 1 . . . . . 12 ALA CB . 52654 1 71 . 1 . 1 12 12 ALA N N 15 120.2579213 0.2570725684 . 1 . . . . . 12 ALA N . 52654 1 72 . 1 . 1 13 13 GLU H H 1 7.857120297 0.0280786392 . 1 . . . . . 13 GLU H . 52654 1 73 . 1 . 1 13 13 GLU HA H 1 3.868477242 0.007551084679 . 1 . . . . . 13 GLU HA . 52654 1 74 . 1 . 1 13 13 GLU HB2 H 1 2.050075542 . . 2 . . . . . 13 GLU HB2 . 52654 1 75 . 1 . 1 13 13 GLU HB3 H 1 1.896437682 . . 2 . . . . . 13 GLU HB3 . 52654 1 76 . 1 . 1 13 13 GLU HG2 H 1 2.23569129 0.01483911937 . 2 . . . . . 13 GLU HG2 . 52654 1 77 . 1 . 1 13 13 GLU CA C 13 59.31639405 0.1876821114 . 1 . . . . . 13 GLU CA . 52654 1 78 . 1 . 1 13 13 GLU CB C 13 30.21289136 0.2361449011 . 1 . . . . . 13 GLU CB . 52654 1 79 . 1 . 1 13 13 GLU CG C 13 38.6169235 0.2130908163 . 1 . . . . . 13 GLU CG . 52654 1 80 . 1 . 1 13 13 GLU N N 15 114.8521327 0.07768932047 . 1 . . . . . 13 GLU N . 52654 1 81 . 1 . 1 16 16 LEU H H 1 8.475783465 0.02065352644 . 1 . . . . . 16 LEU H . 52654 1 82 . 1 . 1 16 16 LEU HA H 1 3.875458612 0.00515344864 . 1 . . . . . 16 LEU HA . 52654 1 83 . 1 . 1 16 16 LEU HB2 H 1 1.696903174 0.005141596213 . 2 . . . . . 16 LEU HB2 . 52654 1 84 . 1 . 1 16 16 LEU HB3 H 1 1.484040261 0.006942841574 . 2 . . . . . 16 LEU HB3 . 52654 1 85 . 1 . 1 16 16 LEU HG H 1 0.8590373946 . . 1 . . . . . 16 LEU HG . 52654 1 86 . 1 . 1 16 16 LEU CA C 13 58.39625675 0.1703442972 . 1 . . . . . 16 LEU CA . 52654 1 87 . 1 . 1 16 16 LEU CB C 13 41.75203243 0.1017685098 . 1 . . . . . 16 LEU CB . 52654 1 88 . 1 . 1 16 16 LEU CG C 13 26.14782250 . . 1 . . . . . 16 LEU CG . 52654 1 89 . 1 . 1 16 16 LEU N N 15 120.0635921 0.0454163927 . 1 . . . . . 16 LEU N . 52654 1 90 . 1 . 1 19 19 MET H H 1 8.512158536 0.1510506718 . 1 . . . . . 19 MET H . 52654 1 91 . 1 . 1 19 19 MET HA H 1 4.47011552 0.03893172771 . 1 . . . . . 19 MET HA . 52654 1 92 . 1 . 1 19 19 MET HB2 H 1 2.361258868 0.1411091811 . 2 . . . . . 19 MET HB2 . 52654 1 93 . 1 . 1 19 19 MET HB3 H 1 2.193 . . 2 . . . . . 19 MET HB3 . 52654 1 94 . 1 . 1 19 19 MET HG2 H 1 2.634 0.3243852998 . 2 . . . . . 19 MET HG . 52654 1 95 . 1 . 1 19 19 MET HG3 H 1 2.595 0.3243852998 . 2 . . . . . 19 MET HG . 52654 1 96 . 1 . 1 19 19 MET CA C 13 57.39102926 0.24692228 . 1 . . . . . 19 MET CA . 52654 1 97 . 1 . 1 19 19 MET CB C 13 32.37910036 0.2759338628 . 1 . . . . . 19 MET CB . 52654 1 98 . 1 . 1 19 19 MET CG C 13 32.12017111 0.3179475078 . 1 . . . . . 19 MET CG . 52654 1 99 . 1 . 1 19 19 MET CE C 13 17.29331877 0.2685133416 . 1 . . . . . 19 MET CE . 52654 1 100 . 1 . 1 19 19 MET N N 15 116.5309691 0.1900897427 . 1 . . . . . 19 MET N . 52654 1 101 . 1 . 1 20 20 ARG H H 1 8.689041247 . . 1 . . . . . 20 ARG H . 52654 1 102 . 1 . 1 20 20 ARG HA H 1 3.918579132 0.05004400308 . 1 . . . . . 20 ARG HA . 52654 1 103 . 1 . 1 20 20 ARG HB2 H 1 1.996028418 0.06044191005 . 2 . . . . . 20 ARG HB . 52654 1 104 . 1 . 1 20 20 ARG HB3 H 1 1.996028418 0.06044191005 . 2 . . . . . 20 ARG HB . 52654 1 105 . 1 . 1 20 20 ARG HG2 H 1 1.92636494 0.01368580924 . 2 . . . . . 20 ARG HG . 52654 1 106 . 1 . 1 20 20 ARG HG3 H 1 1.92636494 0.01368580924 . 2 . . . . . 20 ARG HG . 52654 1 107 . 1 . 1 20 20 ARG HD2 H 1 3.108263048 0.01677277515 . 2 . . . . . 20 ARG HD# . 52654 1 108 . 1 . 1 20 20 ARG HD3 H 1 3.108263048 0.01677277515 . 2 . . . . . 20 ARG HD# . 52654 1 109 . 1 . 1 20 20 ARG HE H 1 7.435884583 . . 1 . . . . . 20 ARG HE . 52654 1 110 . 1 . 1 20 20 ARG CA C 13 60.13080556 0.195256654 . 1 . . . . . 20 ARG CA . 52654 1 111 . 1 . 1 20 20 ARG CB C 13 29.70468352 0.1947804593 . 1 . . . . . 20 ARG CB . 52654 1 112 . 1 . 1 20 20 ARG CG C 13 28.90071911 0.2917445297 . 1 . . . . . 20 ARG CG . 52654 1 113 . 1 . 1 20 20 ARG CD C 13 43.49202492 0.2544730349 . 1 . . . . . 20 ARG CD . 52654 1 114 . 1 . 1 20 20 ARG N N 15 119.1071971 . . 1 . . . . . 20 ARG N . 52654 1 115 . 1 . 1 20 20 ARG NE N 15 84.3990177 . . 1 . . . . . 20 ARG NE . 52654 1 116 . 1 . 1 21 21 THR H H 1 8.09868886 0.00652829682 . 1 . . . . . 21 THR H . 52654 1 117 . 1 . 1 21 21 THR HA H 1 3.855734539 0.06282512874 . 1 . . . . . 21 THR HA . 52654 1 118 . 1 . 1 21 21 THR HB H 1 4.383452261 0.02477710373 . 1 . . . . . 21 THR HB . 52654 1 119 . 1 . 1 21 21 THR HG21 H 1 1.115385716 0.01045166839 . 1 . . . . . 21 THR HG . 52654 1 120 . 1 . 1 21 21 THR HG22 H 1 1.115385716 0.01045166839 . 1 . . . . . 21 THR HG . 52654 1 121 . 1 . 1 21 21 THR HG23 H 1 1.115385716 0.01045166839 . 1 . . . . . 21 THR HG . 52654 1 122 . 1 . 1 21 21 THR CA C 13 67.51041821 0.1688048591 . 1 . . . . . 21 THR CA . 52654 1 123 . 1 . 1 21 21 THR CB C 13 67.45275109 0.1574414703 . 1 . . . . . 21 THR CB . 52654 1 124 . 1 . 1 21 21 THR CG2 C 13 21.49928241 0.2163145984 . 1 . . . . . 21 THR CG . 52654 1 125 . 1 . 1 21 21 THR N N 15 117.1669703 0.1461157279 . 1 . . . . . 21 THR N . 52654 1 126 . 1 . 1 23 23 LYS H H 1 7.856536877 0.02321085323 . 1 . . . . . 23 LYS H . 52654 1 127 . 1 . 1 23 23 LYS HA H 1 4.073485344 0.01235021506 . 1 . . . . . 23 LYS HA . 52654 1 128 . 1 . 1 23 23 LYS HB2 H 1 1.874229299 . . 2 . . . . . 23 LYS HB . 52654 1 129 . 1 . 1 23 23 LYS HB3 H 1 1.874229299 . . 2 . . . . . 23 LYS HB . 52654 1 130 . 1 . 1 23 23 LYS HG2 H 1 1.459491595 . . 2 . . . . . 23 LYS HG2 . 52654 1 131 . 1 . 1 23 23 LYS CA C 13 59.04491346 0.4743357588 . 1 . . . . . 23 LYS CA . 52654 1 132 . 1 . 1 23 23 LYS CB C 13 32.08501213 0.08455623318 . 1 . . . . . 23 LYS CB . 52654 1 133 . 1 . 1 23 23 LYS CG C 13 24.81271416 0.2315390259 . 1 . . . . . 23 LYS CG . 52654 1 134 . 1 . 1 23 23 LYS N N 15 122.6636404 0.07539857103 . 1 . . . . . 23 LYS N . 52654 1 135 . 1 . 1 24 24 VAL H H 1 7.621332733 0.1464660518 . 1 . . . . . 24 VAL H . 52654 1 136 . 1 . 1 24 24 VAL HA H 1 3.76222503 0.1983176586 . 1 . . . . . 24 VAL HA . 52654 1 137 . 1 . 1 24 24 VAL HB H 1 2.281811814 0.07771206645 . 1 . . . . . 24 VAL HB . 52654 1 138 . 1 . 1 24 24 VAL HG11 H 1 1.135226694 0.06619467451 . 2 . . . . . 24 VAL HG1 . 52654 1 139 . 1 . 1 24 24 VAL HG12 H 1 1.135226694 0.06619467451 . 2 . . . . . 24 VAL HG1 . 52654 1 140 . 1 . 1 24 24 VAL HG13 H 1 1.135226694 0.06619467451 . 2 . . . . . 24 VAL HG1 . 52654 1 141 . 1 . 1 24 24 VAL HG21 H 1 0.6994758496 . . 2 . . . . . 24 VAL HG2 . 52654 1 142 . 1 . 1 24 24 VAL HG22 H 1 0.6994758496 . . 2 . . . . . 24 VAL HG2 . 52654 1 143 . 1 . 1 24 24 VAL HG23 H 1 0.6994758496 . . 2 . . . . . 24 VAL HG2 . 52654 1 144 . 1 . 1 24 24 VAL CA C 13 66.09669704 0.3952818792 . 1 . . . . . 24 VAL CA . 52654 1 145 . 1 . 1 24 24 VAL CB C 13 31.42537309 0.3196623803 . 1 . . . . . 24 VAL CB . 52654 1 146 . 1 . 1 24 24 VAL CG1 C 13 22.1352707 0.3455462952 . 2 . . . . . 24 VAL CG# . 52654 1 147 . 1 . 1 24 24 VAL CG2 C 13 22.1352707 0.3455462952 . 2 . . . . . 24 VAL CG# . 52654 1 148 . 1 . 1 24 24 VAL N N 15 117.0836068 0.3514672926 . 1 . . . . . 24 VAL N . 52654 1 149 . 1 . 1 27 27 TRP HA H 1 4.590604543 0.02370940942 . 1 . . . . . 27 TRP HA . 52654 1 150 . 1 . 1 27 27 TRP HB2 H 1 3.564930415 0.06818508498 . 2 . . . . . 27 TRP HB . 52654 1 151 . 1 . 1 27 27 TRP HB3 H 1 3.564930415 0.06818508498 . 2 . . . . . 27 TRP HB . 52654 1 152 . 1 . 1 27 27 TRP HE1 H 1 10.51890608 . . 1 . . . . . 27 TRP HE1 . 52654 1 153 . 1 . 1 27 27 TRP HE3 H 1 7.750301068 . . 1 . . . . . 27 TRP HE3 . 52654 1 154 . 1 . 1 27 27 TRP HZ2 H 1 7.523674427 . . 1 . . . . . 27 TRP HZ2 . 52654 1 155 . 1 . 1 27 27 TRP CA C 13 59.69088238 0.2547838537 . 1 . . . . . 27 TRP CA . 52654 1 156 . 1 . 1 27 27 TRP CB C 13 28.04405971 0.1878219677 . 1 . . . . . 27 TRP CB . 52654 1 157 . 1 . 1 27 27 TRP CE3 C 13 120.5823381 . . 1 . . . . . 27 TRP CE3 . 52654 1 158 . 1 . 1 27 27 TRP CZ2 C 13 114.4851712 . . 1 . . . . . 27 TRP CZ2 . 52654 1 159 . 1 . 1 27 27 TRP NE1 N 15 128.8045017 . . 1 . . . . . 27 TRP NE1 . 52654 1 160 . 1 . 1 28 28 ASN H H 1 8.568808191 0.08301654368 . 1 . . . . . 28 ASN H . 52654 1 161 . 1 . 1 28 28 ASN HA H 1 4.365173034 0.01241131669 . 1 . . . . . 28 ASN HA . 52654 1 162 . 1 . 1 28 28 ASN HB2 H 1 2.927009246 0.02145938284 . 2 . . . . . 28 ASN HB2 . 52654 1 163 . 1 . 1 28 28 ASN HB3 H 1 2.601943811 0.06301180201 . 2 . . . . . 28 ASN HB3 . 52654 1 164 . 1 . 1 28 28 ASN CA C 13 55.85606364 0.1640798383 . 1 . . . . . 28 ASN CA . 52654 1 165 . 1 . 1 28 28 ASN CB C 13 37.25327503 0.1896596918 . 1 . . . . . 28 ASN CB . 52654 1 166 . 1 . 1 28 28 ASN N N 15 118.107479 0.1730482575 . 1 . . . . . 28 ASN N . 52654 1 167 . 1 . 1 30 30 ASP H H 1 8.49368785 0.002869661898 . 1 . . . . . 30 ASP H . 52654 1 168 . 1 . 1 30 30 ASP HA H 1 4.322451464 . . 1 . . . . . 30 ASP HA . 52654 1 169 . 1 . 1 30 30 ASP HB2 H 1 2.646283889 0.02545637314 . 2 . . . . . 30 ASP HB2 . 52654 1 170 . 1 . 1 30 30 ASP HB3 H 1 2.899463442 0.001486464654 . 2 . . . . . 30 ASP HB3 . 52654 1 171 . 1 . 1 30 30 ASP CA C 13 58.20059006 0.1201128839 . 1 . . . . . 30 ASP CA . 52654 1 172 . 1 . 1 30 30 ASP CB C 13 43.02384002 0.05544470827 . 1 . . . . . 30 ASP CB . 52654 1 173 . 1 . 1 30 30 ASP N N 15 118.8868465 0.01932651593 . 1 . . . . . 30 ASP N . 52654 1 174 . 1 . 1 45 45 THR H H 1 8.114744678 0.03269028116 . 1 . . . . . 45 THR H . 52654 1 175 . 1 . 1 45 45 THR HA H 1 4.028793318 0.02287880715 . 1 . . . . . 45 THR HA . 52654 1 176 . 1 . 1 45 45 THR HB H 1 4.270165519 0.03160350321 . 1 . . . . . 45 THR HB . 52654 1 177 . 1 . 1 45 45 THR HG21 H 1 1.222605258 0.0143622068 . 1 . . . . . 45 THR HG . 52654 1 178 . 1 . 1 45 45 THR HG22 H 1 1.222605258 0.0143622068 . 1 . . . . . 45 THR HG . 52654 1 179 . 1 . 1 45 45 THR HG23 H 1 1.222605258 0.0143622068 . 1 . . . . . 45 THR HG . 52654 1 180 . 1 . 1 45 45 THR CA C 13 65.23736741 0.1174454335 . 1 . . . . . 45 THR CA . 52654 1 181 . 1 . 1 45 45 THR CB C 13 69.05994604 0.1497675089 . 1 . . . . . 45 THR CB . 52654 1 182 . 1 . 1 45 45 THR CG2 C 13 21.48753806 0.04679942326 . 1 . . . . . 45 THR CG . 52654 1 183 . 1 . 1 45 45 THR N N 15 115.6109322 0.08913228242 . 1 . . . . . 45 THR N . 52654 1 184 . 1 . 1 46 46 GLU HA H 1 4.124533861 0.03773674675 . 1 . . . . . 46 GLU HA . 52654 1 185 . 1 . 1 46 46 GLU HB2 H 1 1.953338281 0.01717845772 . 2 . . . . . 46 GLU HB . 52654 1 186 . 1 . 1 46 46 GLU HB3 H 1 1.953338281 0.01717845772 . 2 . . . . . 46 GLU HB . 52654 1 187 . 1 . 1 46 46 GLU CA C 13 57.39723252 0.279624816 . 1 . . . . . 46 GLU CA . 52654 1 188 . 1 . 1 46 46 GLU CB C 13 29.35670385 0.01986974649 . 1 . . . . . 46 GLU CB . 52654 1 189 . 1 . 1 47 47 ASN HA H 1 4.675001816 0.05075897457 . 1 . . . . . 47 ASN HA . 52654 1 190 . 1 . 1 47 47 ASN HB2 H 1 2.769504451 0.004751345348 . 2 . . . . . 47 ASN HB . 52654 1 191 . 1 . 1 47 47 ASN HB3 H 1 2.769504451 0.004751345348 . 2 . . . . . 47 ASN HB . 52654 1 192 . 1 . 1 47 47 ASN CA C 13 54.40869873 0.2091507921 . 1 . . . . . 47 ASN CA . 52654 1 193 . 1 . 1 47 47 ASN CB C 13 39.68023405 0.1808955027 . 1 . . . . . 47 ASN CB . 52654 1 194 . 1 . 1 48 48 LYS H H 1 8.21983409 . . 1 . . . . . 48 LYS H . 52654 1 195 . 1 . 1 48 48 LYS N N 15 120.2140654 . . 1 . . . . . 48 LYS N . 52654 1 196 . 1 . 1 50 50 SER H H 1 8.009516411 . . 1 . . . . . 50 SER H . 52654 1 197 . 1 . 1 50 50 SER HA H 1 4.390158335 . . 1 . . . . . 50 SER HA . 52654 1 198 . 1 . 1 50 50 SER CA C 13 58.57645383 . . 1 . . . . . 50 SER CA . 52654 1 199 . 1 . 1 50 50 SER N N 15 116.2342822 . . 1 . . . . . 50 SER N . 52654 1 200 . 1 . 1 51 51 GLN HA H 1 4.282709727 . . 1 . . . . . 51 GLN HA . 52654 1 201 . 1 . 1 51 51 GLN HB2 H 1 2.080370327 . . 2 . . . . . 51 GLN HB . 52654 1 202 . 1 . 1 51 51 GLN HB3 H 1 2.080370327 . . 2 . . . . . 51 GLN HB . 52654 1 203 . 1 . 1 51 51 GLN HE22 H 1 7.055879651 0.4445347265 . 2 . . . . . 51 GLN HE2 . 52654 1 204 . 1 . 1 51 51 GLN CA C 13 56.28377777 . . 1 . . . . . 51 GLN CA . 52654 1 205 . 1 . 1 51 51 GLN CB C 13 29.00335115 . . 1 . . . . . 51 GLN CB . 52654 1 206 . 1 . 1 51 51 GLN NE2 N 15 111.0083334 0.0007314116246 . 1 . . . . . 51 GLN NE2 . 52654 1 207 . 1 . 1 52 52 LEU H H 1 8.096146253 . . 1 . . . . . 52 LEU H . 52654 1 208 . 1 . 1 52 52 LEU HA H 1 4.282912228 0.02420788346 . 1 . . . . . 52 LEU HA . 52654 1 209 . 1 . 1 52 52 LEU HB2 H 1 1.59076096 . . 2 . . . . . 52 LEU HB . 52654 1 210 . 1 . 1 52 52 LEU HB3 H 1 1.59076096 . . 2 . . . . . 52 LEU HB . 52654 1 211 . 1 . 1 52 52 LEU HG H 1 1.622027608 0.007607703404 . 1 . . . . . 52 LEU HG . 52654 1 212 . 1 . 1 52 52 LEU HD11 H 1 0.8874522733 . . 2 . . . . . 52 LEU HD1 . 52654 1 213 . 1 . 1 52 52 LEU HD12 H 1 0.8874522733 . . 2 . . . . . 52 LEU HD1 . 52654 1 214 . 1 . 1 52 52 LEU HD13 H 1 0.8874522733 . . 2 . . . . . 52 LEU HD1 . 52654 1 215 . 1 . 1 52 52 LEU HD21 H 1 0.8341361802 . . 2 . . . . . 52 LEU HD2 . 52654 1 216 . 1 . 1 52 52 LEU HD22 H 1 0.8341361802 . . 2 . . . . . 52 LEU HD2 . 52654 1 217 . 1 . 1 52 52 LEU HD23 H 1 0.8341361802 . . 2 . . . . . 52 LEU HD2 . 52654 1 218 . 1 . 1 52 52 LEU CA C 13 55.20189615 . . 1 . . . . . 52 LEU CA . 52654 1 219 . 1 . 1 52 52 LEU CB C 13 42.06934472 . . 1 . . . . . 52 LEU CB . 52654 1 220 . 1 . 1 52 52 LEU CG C 13 26.70953829 . . 1 . . . . . 52 LEU CG . 52654 1 221 . 1 . 1 52 52 LEU CD1 C 13 24.87285227 . . 2 . . . . . 52 LEU CD1 . 52654 1 222 . 1 . 1 52 52 LEU CD2 C 13 23.23912754 . . 2 . . . . . 52 LEU CD2 . 52654 1 223 . 1 . 1 52 52 LEU N N 15 122.391187 . . 1 . . . . . 52 LEU N . 52654 1 224 . 1 . 1 53 53 ASP H H 1 8.233596862 0.01055939361 . 1 . . . . . 53 ASP H . 52654 1 225 . 1 . 1 53 53 ASP HA H 1 4.635998784 . . 1 . . . . . 53 ASP HA . 52654 1 226 . 1 . 1 53 53 ASP HB2 H 1 2.692303471 . . 2 . . . . . 53 ASP HB . 52654 1 227 . 1 . 1 53 53 ASP HB3 H 1 2.692303471 . . 2 . . . . . 53 ASP HB . 52654 1 228 . 1 . 1 53 53 ASP CA C 13 54.14765442 . . 1 . . . . . 53 ASP CA . 52654 1 229 . 1 . 1 53 53 ASP CB C 13 41.05442585 . . 1 . . . . . 53 ASP CB . 52654 1 230 . 1 . 1 53 53 ASP N N 15 120.6200177 0.03558868242 . 1 . . . . . 53 ASP N . 52654 1 231 . 1 . 1 54 54 GLU H H 1 8.243542381 0.004279306869 . 1 . . . . . 54 GLU H . 52654 1 232 . 1 . 1 54 54 GLU HA H 1 4.257571098 . . 1 . . . . . 54 GLU HA . 52654 1 233 . 1 . 1 54 54 GLU CA C 13 56.36585988 . . 1 . . . . . 54 GLU CA . 52654 1 234 . 1 . 1 54 54 GLU N N 15 120.7749335 0.01866662218 . 1 . . . . . 54 GLU N . 52654 1 235 . 1 . 1 55 55 GLU H H 1 8.369708829 0.01393032833 . 1 . . . . . 55 GLU H . 52654 1 236 . 1 . 1 55 55 GLU HA H 1 4.257571098 . . 1 . . . . . 55 GLU HA . 52654 1 237 . 1 . 1 55 55 GLU CA C 13 56.36585988 . . 1 . . . . . 55 GLU CA . 52654 1 238 . 1 . 1 55 55 GLU N N 15 121.6366675 0.04847159782 . 1 . . . . . 55 GLU N . 52654 1 239 . 1 . 1 56 56 GLN H H 1 8.357146042 . . 1 . . . . . 56 GLN H . 52654 1 240 . 1 . 1 56 56 GLN HA H 1 4.567607423 0.007653644209 . 1 . . . . . 56 GLN HA . 52654 1 241 . 1 . 1 56 56 GLN HB2 H 1 1.900743254 . . 2 . . . . . 56 GLN HB . 52654 1 242 . 1 . 1 56 56 GLN HB3 H 1 1.900743254 . . 2 . . . . . 56 GLN HB . 52654 1 243 . 1 . 1 56 56 GLN HG2 H 1 2.341232943 0.001564663419 . 2 . . . . . 56 GLN HG . 52654 1 244 . 1 . 1 56 56 GLN HG3 H 1 2.341232943 0.001564663419 . 2 . . . . . 56 GLN HG . 52654 1 245 . 1 . 1 56 56 GLN HE22 H 1 7.18513958 0.3389233591 . 2 . . . . . 56 GLN HE2 . 52654 1 246 . 1 . 1 56 56 GLN CA C 13 53.48278717 0.001956476748 . 1 . . . . . 56 GLN CA . 52654 1 247 . 1 . 1 56 56 GLN CB C 13 28.97801003 . . 1 . . . . . 56 GLN CB . 52654 1 248 . 1 . 1 56 56 GLN CG C 13 33.52755881 0.0004938658869 . 1 . . . . . 56 GLN CG . 52654 1 249 . 1 . 1 56 56 GLN N N 15 122.2068587 . . 1 . . . . . 56 GLN N . 52654 1 250 . 1 . 1 56 56 GLN NE2 N 15 112.5873369 0.004840563742 . 1 . . . . . 56 GLN NE2 . 52654 1 251 . 1 . 1 57 57 PRO HA H 1 4.394795127 . . 1 . . . . . 57 PRO HA . 52654 1 252 . 1 . 1 57 57 PRO HB2 H 1 1.876351317 . . 2 . . . . . 57 PRO HB2 . 52654 1 253 . 1 . 1 57 57 PRO HB3 H 1 2.250928943 . . 2 . . . . . 57 PRO HB3 . 52654 1 254 . 1 . 1 57 57 PRO HG2 H 1 1.986449665 . . 2 . . . . . 57 PRO HG . 52654 1 255 . 1 . 1 57 57 PRO HG3 H 1 1.986449665 . . 2 . . . . . 57 PRO HG . 52654 1 256 . 1 . 1 57 57 PRO HD2 H 1 3.732375062 . . 2 . . . . . 57 PRO HD2 . 52654 1 257 . 1 . 1 57 57 PRO HD3 H 1 3.638815017 . . 2 . . . . . 57 PRO HD3 . 52654 1 258 . 1 . 1 57 57 PRO CA C 13 63.02963701 . . 1 . . . . . 57 PRO CA . 52654 1 259 . 1 . 1 57 57 PRO CB C 13 32.15076267 0.00695917476 . 1 . . . . . 57 PRO CB . 52654 1 260 . 1 . 1 57 57 PRO CG C 13 27.37566525 . . 1 . . . . . 57 PRO CG . 52654 1 261 . 1 . 1 57 57 PRO CD C 13 50.58867452 0.004755578857 . 1 . . . . . 57 PRO CD . 52654 1 262 . 1 . 1 58 58 MET H H 1 8.449961693 . . 1 . . . . . 58 MET H . 52654 1 263 . 1 . 1 58 58 MET HA H 1 4.40376631 . . 1 . . . . . 58 MET HA . 52654 1 264 . 1 . 1 58 58 MET HB2 H 1 1.99892908 . . 2 . . . . . 58 MET HB . 52654 1 265 . 1 . 1 58 58 MET HB3 H 1 1.99892908 . . 2 . . . . . 58 MET HB . 52654 1 266 . 1 . 1 58 58 MET HG2 H 1 2.5435435 . . 2 . . . . . 58 MET HG . 52654 1 267 . 1 . 1 58 58 MET HG3 H 1 2.5435435 . . 2 . . . . . 58 MET HG . 52654 1 268 . 1 . 1 58 58 MET HE1 H 1 2.061860281 . . 1 . . . . . 58 MET HE# . 52654 1 269 . 1 . 1 58 58 MET HE2 H 1 2.061860281 . . 1 . . . . . 58 MET HE# . 52654 1 270 . 1 . 1 58 58 MET HE3 H 1 2.061860281 . . 1 . . . . . 58 MET HE# . 52654 1 271 . 1 . 1 58 58 MET CA C 13 55.53525415 . . 1 . . . . . 58 MET CA . 52654 1 272 . 1 . 1 58 58 MET CB C 13 33.31158221 . . 1 . . . . . 58 MET CB . 52654 1 273 . 1 . 1 58 58 MET CG C 13 31.87933251 . . 1 . . . . . 58 MET CG . 52654 1 274 . 1 . 1 58 58 MET CE C 13 17.03971062 . . 1 . . . . . 58 MET CE . 52654 1 275 . 1 . 1 58 58 MET N N 15 120.8206875 . . 1 . . . . . 58 MET N . 52654 1 276 . 1 . 1 59 59 GLU H H 1 8.423240147 0.0033959383 . 1 . . . . . 59 GLU H . 52654 1 277 . 1 . 1 59 59 GLU HA H 1 4.257571098 . . 1 . . . . . 59 GLU HA . 52654 1 278 . 1 . 1 59 59 GLU HB2 H 1 1.894416014 . . 2 . . . . . 59 GLU HB . 52654 1 279 . 1 . 1 59 59 GLU HB3 H 1 1.894416014 . . 2 . . . . . 59 GLU HB . 52654 1 280 . 1 . 1 59 59 GLU CA C 13 56.36585988 . . 1 . . . . . 59 GLU CA . 52654 1 281 . 1 . 1 59 59 GLU CB C 13 30.33882598 . . 1 . . . . . 59 GLU CB . 52654 1 282 . 1 . 1 59 59 GLU N N 15 122.4265433 0.06611327915 . 1 . . . . . 59 GLU N . 52654 1 283 . 1 . 1 60 60 ILE H H 1 8.200354674 . . 1 . . . . . 60 ILE H . 52654 1 284 . 1 . 1 60 60 ILE HA H 1 4.147604294 . . 1 . . . . . 60 ILE HA . 52654 1 285 . 1 . 1 60 60 ILE HB H 1 1.827309518 . . 1 . . . . . 60 ILE HB . 52654 1 286 . 1 . 1 60 60 ILE HG12 H 1 1.133718829 . . 2 . . . . . 60 ILE HG1 . 52654 1 287 . 1 . 1 60 60 ILE HG13 H 1 1.133718829 . . 2 . . . . . 60 ILE HG1 . 52654 1 288 . 1 . 1 60 60 ILE HG21 H 1 0.8573114724 . . 1 . . . . . 60 ILE HG2 . 52654 1 289 . 1 . 1 60 60 ILE HG22 H 1 0.8573114724 . . 1 . . . . . 60 ILE HG2 . 52654 1 290 . 1 . 1 60 60 ILE HG23 H 1 0.8573114724 . . 1 . . . . . 60 ILE HG2 . 52654 1 291 . 1 . 1 60 60 ILE HD11 H 1 0.8065310754 . . 1 . . . . . 60 ILE HD . 52654 1 292 . 1 . 1 60 60 ILE HD12 H 1 0.8065310754 . . 1 . . . . . 60 ILE HD . 52654 1 293 . 1 . 1 60 60 ILE HD13 H 1 0.8065310754 . . 1 . . . . . 60 ILE HD . 52654 1 294 . 1 . 1 60 60 ILE CA C 13 61.0820149 . . 1 . . . . . 60 ILE CA . 52654 1 295 . 1 . 1 60 60 ILE CB C 13 39.02502896 . . 1 . . . . . 60 ILE CB . 52654 1 296 . 1 . 1 60 60 ILE CG1 C 13 27.09797139 . . 1 . . . . . 60 ILE CG1 . 52654 1 297 . 1 . 1 60 60 ILE CG2 C 13 17.5185221 . . 1 . . . . . 60 ILE CG2 . 52654 1 298 . 1 . 1 60 60 ILE CD1 C 13 13.06910602 . . 1 . . . . . 60 ILE CD . 52654 1 299 . 1 . 1 60 60 ILE N N 15 121.6579161 . . 1 . . . . . 60 ILE N . 52654 1 300 . 1 . 1 61 61 ASP H H 1 8.386495053 0 . 1 . . . . . 61 ASP H . 52654 1 301 . 1 . 1 61 61 ASP HA H 1 4.635998784 . . 1 . . . . . 61 ASP HA . 52654 1 302 . 1 . 1 61 61 ASP HB2 H 1 2.472103809 0.1244022571 . 2 . . . . . 61 ASP HB . 52654 1 303 . 1 . 1 61 61 ASP HB3 H 1 2.472103809 0.1244022571 . 2 . . . . . 61 ASP HB . 52654 1 304 . 1 . 1 61 61 ASP CA C 13 54.11556111 0.03209331599 . 1 . . . . . 61 ASP CA . 52654 1 305 . 1 . 1 61 61 ASP CB C 13 41.06522184 0.01079599137 . 1 . . . . . 61 ASP CB . 52654 1 306 . 1 . 1 61 61 ASP N N 15 124.2336599 0 . 1 . . . . . 61 ASP N . 52654 1 307 . 1 . 1 62 62 GLY H H 1 7.816297319 0.0008081106735 . 1 . . . . . 62 GLY H . 52654 1 308 . 1 . 1 62 62 GLY N N 15 115.1294468 0.03875164322 . 1 . . . . . 62 GLY N . 52654 1 stop_ save_