################################### # 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 53596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'YB1 rCSD (free form)' _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 $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 '2D 1H-15N HSQC' . . . 53596 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 . . 53596 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 4 4 ASP H H 1 7.961979521 0.007317578231 . 1 . . . . . 51 ASP H . 53596 1 2 . 1 . 1 4 4 ASP N N 15 121.383883 0.01388966464 . 1 . . . . . 51 ASP N . 53596 1 3 . 1 . 1 5 5 LYS H H 1 8.055594515 0.008573242323 . 1 . . . . . 52 LYS H . 53596 1 4 . 1 . 1 5 5 LYS N N 15 121.6590106 0.1067345376 . 1 . . . . . 52 LYS N . 53596 1 5 . 1 . 1 6 6 LYS H H 1 8.510621466 0.009846381577 . 1 . . . . . 53 LYS H . 53596 1 6 . 1 . 1 6 6 LYS N N 15 123.8209543 0.1654190535 . 1 . . . . . 53 LYS N . 53596 1 7 . 1 . 1 7 7 VAL H H 1 8.395869323 0.00871982282 . 1 . . . . . 54 VAL H . 53596 1 8 . 1 . 1 7 7 VAL N N 15 125.2223403 0.06788058379 . 1 . . . . . 54 VAL N . 53596 1 9 . 1 . 1 8 8 ILE H H 1 9.180821396 0.03165764374 . 1 . . . . . 55 ILE H . 53596 1 10 . 1 . 1 8 8 ILE N N 15 127.3884246 0.1686370897 . 1 . . . . . 55 ILE N . 53596 1 11 . 1 . 1 9 9 ALA H H 1 7.999414555 0.02562698832 . 1 . . . . . 56 ALA H . 53596 1 12 . 1 . 1 9 9 ALA N N 15 122.3758279 0.03521313614 . 1 . . . . . 56 ALA N . 53596 1 13 . 1 . 1 10 10 THR H H 1 8.257547584 0.006141238684 . 1 . . . . . 57 THR H . 53596 1 14 . 1 . 1 10 10 THR N N 15 112.8332398 0.04022764711 . 1 . . . . . 57 THR N . 53596 1 15 . 1 . 1 11 11 LYS H H 1 8.704459811 0.008383799173 . 1 . . . . . 58 LYS H . 53596 1 16 . 1 . 1 11 11 LYS N N 15 123.6486049 0.1154001019 . 1 . . . . . 58 LYS N . 53596 1 17 . 1 . 1 12 12 VAL H H 1 8.747427207 0.008798522883 . 1 . . . . . 59 VAL H . 53596 1 18 . 1 . 1 12 12 VAL N N 15 121.7767204 0.06134140722 . 1 . . . . . 59 VAL N . 53596 1 19 . 1 . 1 13 13 LEU H H 1 7.60089394 0.006094229838 . 1 . . . . . 60 LEU H . 53596 1 20 . 1 . 1 13 13 LEU N N 15 121.6551932 0.05664026336 . 1 . . . . . 60 LEU N . 53596 1 21 . 1 . 1 14 14 GLY H H 1 9.218929999 0.007046851573 . 1 . . . . . 61 GLY H . 53596 1 22 . 1 . 1 14 14 GLY N N 15 108.877588 0.02247038269 . 1 . . . . . 61 GLY N . 53596 1 23 . 1 . 1 15 15 THR H H 1 8.655204664 0.01011879727 . 1 . . . . . 62 THR H . 53596 1 24 . 1 . 1 15 15 THR N N 15 114.9606745 0.1904419675 . 1 . . . . . 62 THR N . 53596 1 25 . 1 . 1 16 16 VAL H H 1 9.033652249 0.0142923115 . 1 . . . . . 63 VAL H . 53596 1 26 . 1 . 1 16 16 VAL N N 15 128.7961746 0.1445778037 . 1 . . . . . 63 VAL N . 53596 1 27 . 1 . 1 17 17 LYS H H 1 8.929617817 0.01292472018 . 1 . . . . . 64 LYS H . 53596 1 28 . 1 . 1 17 17 LYS N N 15 134.4368907 0.3625367772 . 1 . . . . . 64 LYS N . 53596 1 29 . 1 . 1 18 18 TRP H H 1 7.163214766 . . 1 . . . . . 65 TRP H . 53596 1 30 . 1 . 1 18 18 TRP HE1 H 1 10.20338939 0.213137473 . 1 . . . . . 65 TRP HE1 . 53596 1 31 . 1 . 1 18 18 TRP N N 15 111.1864432 . . 1 . . . . . 65 TRP N . 53596 1 32 . 1 . 1 18 18 TRP NE1 N 15 129.6408675 . . 1 . . . . . 65 TRP NE1 . 53596 1 33 . 1 . 1 19 19 PHE H H 1 8.714680297 0.04741432966 . 1 . . . . . 66 PHE H . 53596 1 34 . 1 . 1 19 19 PHE N N 15 118.8981667 0.8520166623 . 1 . . . . . 66 PHE N . 53596 1 35 . 1 . 1 20 20 ASN H H 1 8.366128721 . . 1 . . . . . 67 ASN H . 53596 1 36 . 1 . 1 20 20 ASN HD21 H 1 7.5255233 . . 2 . . . . . 67 ASN HD21 . 53596 1 37 . 1 . 1 20 20 ASN HD22 H 1 7.986751666 0.6076007331 . 2 . . . . . 67 ASN HD22 . 53596 1 38 . 1 . 1 20 20 ASN N N 15 129.1252497 0.7577930856 . 1 . . . . . 67 ASN N . 53596 1 39 . 1 . 1 20 20 ASN ND2 N 15 113.3994098 0.1823132487 . 1 . . . . . 67 ASN ND2 . 53596 1 40 . 1 . 1 22 22 ARG H H 1 7.95701869 0.01264614811 . 1 . . . . . 69 ARG H . 53596 1 41 . 1 . 1 22 22 ARG N N 15 119.8872115 0.04961158097 . 1 . . . . . 69 ARG N . 53596 1 42 . 1 . 1 23 23 ASN H H 1 7.535189558 0.4516825562 . 1 . . . . . 70 ASN H . 53596 1 43 . 1 . 1 23 23 ASN HD21 H 1 7.079891892 . . 2 . . . . . 70 ASN HD21 . 53596 1 44 . 1 . 1 23 23 ASN HD22 H 1 6.868176416 . . 2 . . . . . 70 ASN HD22 . 53596 1 45 . 1 . 1 23 23 ASN N N 15 114.5897764 . . 1 . . . . . 70 ASN N . 53596 1 46 . 1 . 1 23 23 ASN ND2 N 15 110.3420014 0.01095987088 . 1 . . . . . 70 ASN ND2 . 53596 1 47 . 1 . 1 24 24 GLY H H 1 7.990496116 0.02799862492 . 1 . . . . . 71 GLY H . 53596 1 48 . 1 . 1 24 24 GLY N N 15 109.5396949 0.2604925515 . 1 . . . . . 71 GLY N . 53596 1 49 . 1 . 1 25 25 TYR H H 1 6.586374655 0.1779211455 . 1 . . . . . 72 TYR H . 53596 1 50 . 1 . 1 25 25 TYR N N 15 111.754576 0.6863270089 . 1 . . . . . 72 TYR N . 53596 1 51 . 1 . 1 26 26 GLY H H 1 7.973722233 0.0851021492 . 1 . . . . . 73 GLY H . 53596 1 52 . 1 . 1 26 26 GLY N N 15 105.9624934 . . 1 . . . . . 73 GLY N . 53596 1 53 . 1 . 1 27 27 PHE H H 1 7.49388061 0.004965052487 . 1 . . . . . 74 PHE H . 53596 1 54 . 1 . 1 27 27 PHE N N 15 114.474143 0.02435005806 . 1 . . . . . 74 PHE N . 53596 1 55 . 1 . 1 28 28 ILE H H 1 9.283195157 0.007951444489 . 1 . . . . . 75 ILE H . 53596 1 56 . 1 . 1 28 28 ILE N N 15 121.3519574 0.04516557515 . 1 . . . . . 75 ILE N . 53596 1 57 . 1 . 1 29 29 ASN H H 1 9.160051795 . . 1 . . . . . 76 ASN H . 53596 1 58 . 1 . 1 29 29 ASN HD21 H 1 8.282509971 . . 2 . . . . . 76 ASN HD21 . 53596 1 59 . 1 . 1 29 29 ASN HD22 H 1 5.995634521 . . 2 . . . . . 76 ASN HD22 . 53596 1 60 . 1 . 1 29 29 ASN N N 15 127.2179553 0.07310793176 . 1 . . . . . 76 ASN N . 53596 1 61 . 1 . 1 29 29 ASN ND2 N 15 111.6703834 0.01092674436 . 1 . . . . . 76 ASN ND2 . 53596 1 62 . 1 . 1 30 30 ARG H H 1 9.149177655 0.02900821372 . 1 . . . . . 77 ARG H . 53596 1 63 . 1 . 1 30 30 ARG N N 15 127.5537845 0.1044022695 . 1 . . . . . 77 ARG N . 53596 1 64 . 1 . 1 31 31 ASN H H 1 9.537667901 . . 1 . . . . . 78 ASN H . 53596 1 65 . 1 . 1 31 31 ASN HD21 H 1 7.430838734 . . 2 . . . . . 78 ASN HD21 . 53596 1 66 . 1 . 1 31 31 ASN HD22 H 1 6.806683933 . . 2 . . . . . 78 ASN HD22 . 53596 1 67 . 1 . 1 31 31 ASN N N 15 121.5681461 0.08336641008 . 1 . . . . . 78 ASN N . 53596 1 68 . 1 . 1 31 31 ASN ND2 N 15 108.7801678 0.004608915871 . 1 . . . . . 78 ASN ND2 . 53596 1 69 . 1 . 1 32 32 ASP H H 1 8.80409575 0.007650763637 . 1 . . . . . 79 ASP H . 53596 1 70 . 1 . 1 32 32 ASP N N 15 116.9069939 0.02236407802 . 1 . . . . . 79 ASP N . 53596 1 71 . 1 . 1 33 33 THR H H 1 8.619435597 0.00528135716 . 1 . . . . . 80 THR H . 53596 1 72 . 1 . 1 33 33 THR N N 15 109.6435477 0.01722385352 . 1 . . . . . 80 THR N . 53596 1 73 . 1 . 1 34 34 LYS H H 1 7.675285782 0.007971522578 . 1 . . . . . 81 LYS H . 53596 1 74 . 1 . 1 34 34 LYS N N 15 114.9095422 0.01414076363 . 1 . . . . . 81 LYS N . 53596 1 75 . 1 . 1 35 35 GLU H H 1 7.13413914 0.005130840423 . 1 . . . . . 82 GLU H . 53596 1 76 . 1 . 1 35 35 GLU N N 15 118.0706001 0.02960852335 . 1 . . . . . 82 GLU N . 53596 1 77 . 1 . 1 36 36 ASP H H 1 8.669884706 0.0228558211 . 1 . . . . . 83 ASP H . 53596 1 78 . 1 . 1 36 36 ASP N N 15 122.5471387 0.08562856355 . 1 . . . . . 83 ASP N . 53596 1 79 . 1 . 1 37 37 VAL H H 1 9.660322637 0.00672294891 . 1 . . . . . 84 VAL H . 53596 1 80 . 1 . 1 37 37 VAL N N 15 121.1772952 0.1901108354 . 1 . . . . . 84 VAL N . 53596 1 81 . 1 . 1 38 38 PHE H H 1 8.215489469 0.01105538463 . 1 . . . . . 85 PHE H . 53596 1 82 . 1 . 1 38 38 PHE N N 15 129.7547822 0.2028443607 . 1 . . . . . 85 PHE N . 53596 1 83 . 1 . 1 39 39 VAL H H 1 7.593683047 0.00899301312 . 1 . . . . . 86 VAL H . 53596 1 84 . 1 . 1 39 39 VAL N N 15 123.5060114 0.2620586188 . 1 . . . . . 86 VAL N . 53596 1 85 . 1 . 1 40 40 HIS H H 1 8.59941593 0.00904144153 . 1 . . . . . 87 HIS H . 53596 1 86 . 1 . 1 40 40 HIS N N 15 127.3697593 0.3160269838 . 1 . . . . . 87 HIS N . 53596 1 87 . 1 . 1 41 41 GLN H H 1 8.200414500 0.5335472411 . 1 . . . . . 88 GLN H . 53596 1 88 . 1 . 1 41 41 GLN HE21 H 1 7.658123423 . . 2 . . . . . 88 GLN HE21 . 53596 1 89 . 1 . 1 41 41 GLN HE22 H 1 6.927654652 . . 2 . . . . . 88 GLN HE22 . 53596 1 90 . 1 . 1 41 41 GLN N N 15 123.3769009 0.114048367 . 1 . . . . . 88 GLN N . 53596 1 91 . 1 . 1 41 41 GLN NE2 N 15 110.563024 0.008479082682 . 1 . . . . . 88 GLN NE2 . 53596 1 92 . 1 . 1 42 42 THR H H 1 8.84030062 0.06287631557 . 1 . . . . . 89 THR H . 53596 1 93 . 1 . 1 42 42 THR N N 15 111.6500789 0.2553728847 . 1 . . . . . 89 THR N . 53596 1 94 . 1 . 1 43 43 ALA H H 1 8.176198414 0.05014299295 . 1 . . . . . 90 ALA H . 53596 1 95 . 1 . 1 43 43 ALA N N 15 123.4505557 0.08104611736 . 1 . . . . . 90 ALA N . 53596 1 96 . 1 . 1 44 44 ILE H H 1 7.006558878 0.05354777904 . 1 . . . . . 91 ILE H . 53596 1 97 . 1 . 1 44 44 ILE N N 15 117.5290709 0.09440190994 . 1 . . . . . 91 ILE N . 53596 1 98 . 1 . 1 45 45 LYS H H 1 8.940291599 0.02600893413 . 1 . . . . . 92 LYS H . 53596 1 99 . 1 . 1 45 45 LYS N N 15 132.4369191 0.113211172 . 1 . . . . . 92 LYS N . 53596 1 100 . 1 . 1 46 46 LYS H H 1 6.716486038 0.0473039242 . 1 . . . . . 93 LYS H . 53596 1 101 . 1 . 1 46 46 LYS N N 15 117.9711632 0.1131400849 . 1 . . . . . 93 LYS N . 53596 1 102 . 1 . 1 47 47 ASN HD21 H 1 7.266986 . . 2 . . . . . 94 ASN HD21 . 53596 1 103 . 1 . 1 47 47 ASN HD22 H 1 6.439293082 . . 2 . . . . . 94 ASN HD22 . 53596 1 104 . 1 . 1 47 47 ASN ND2 N 15 115.569322 0.1039658757 . 1 . . . . . 94 ASN ND2 . 53596 1 105 . 1 . 1 48 48 ASN H H 1 7.288673163 0.4672513674 . 1 . . . . . 95 ASN H . 53596 1 106 . 1 . 1 48 48 ASN HD21 H 1 8.331856061 . . 2 . . . . . 95 ASN HD21 . 53596 1 107 . 1 . 1 48 48 ASN HD22 H 1 6.971498624 . . 2 . . . . . 95 ASN HD22 . 53596 1 108 . 1 . 1 48 48 ASN N N 15 123.0610344 0.2631718725 . 1 . . . . . 95 ASN N . 53596 1 109 . 1 . 1 48 48 ASN ND2 N 15 113.8388285 0.02739416956 . 1 . . . . . 95 ASN ND2 . 53596 1 110 . 1 . 1 50 50 ARG H H 1 8.285661807 0.042846304 . 1 . . . . . 97 ARG H . 53596 1 111 . 1 . 1 50 50 ARG N N 15 116.1884356 0.3003942106 . 1 . . . . . 97 ARG N . 53596 1 112 . 1 . 1 51 51 LYS H H 1 7.397001884 0.0199315088 . 1 . . . . . 98 LYS H . 53596 1 113 . 1 . 1 51 51 LYS N N 15 119.5131217 0.1001193588 . 1 . . . . . 98 LYS N . 53596 1 114 . 1 . 1 53 53 LEU H H 1 8.673678528 0.04296356727 . 1 . . . . . 100 LEU H . 53596 1 115 . 1 . 1 53 53 LEU N N 15 121.6141035 0.1350719111 . 1 . . . . . 100 LEU N . 53596 1 116 . 1 . 1 54 54 ARG H H 1 8.558290472 0.02119072848 . 1 . . . . . 101 ARG H . 53596 1 117 . 1 . 1 54 54 ARG N N 15 124.6847712 0.1718816489 . 1 . . . . . 101 ARG N . 53596 1 118 . 1 . 1 55 55 SER H H 1 7.351235744 0.01274141407 . 1 . . . . . 102 SER H . 53596 1 119 . 1 . 1 55 55 SER N N 15 114.0248313 0.02022021087 . 1 . . . . . 102 SER N . 53596 1 120 . 1 . 1 57 57 GLY H H 1 10.53274501 0.04324647316 . 1 . . . . . 104 GLY H . 53596 1 121 . 1 . 1 57 57 GLY N N 15 110.0605693 0.6881116578 . 1 . . . . . 104 GLY N . 53596 1 122 . 1 . 1 58 58 ASP H H 1 8.140962407 0.01147768988 . 1 . . . . . 105 ASP H . 53596 1 123 . 1 . 1 58 58 ASP N N 15 121.9612709 0.04972213471 . 1 . . . . . 105 ASP N . 53596 1 124 . 1 . 1 59 59 GLY H H 1 8.692868778 0.02647443511 . 1 . . . . . 106 GLY H . 53596 1 125 . 1 . 1 59 59 GLY N N 15 112.6551256 0.1446790087 . 1 . . . . . 106 GLY N . 53596 1 126 . 1 . 1 60 60 GLU H H 1 7.911725615 0.01306813467 . 1 . . . . . 107 GLU H . 53596 1 127 . 1 . 1 60 60 GLU N N 15 121.0481662 0.1020021618 . 1 . . . . . 107 GLU N . 53596 1 128 . 1 . 1 61 61 THR H H 1 8.669493901 0.006916198439 . 1 . . . . . 108 THR H . 53596 1 129 . 1 . 1 61 61 THR N N 15 120.2879814 0.09805602929 . 1 . . . . . 108 THR N . 53596 1 130 . 1 . 1 62 62 VAL H H 1 8.965550811 0.01186281428 . 1 . . . . . 109 VAL H . 53596 1 131 . 1 . 1 62 62 VAL N N 15 119.0425542 0.04891254812 . 1 . . . . . 109 VAL N . 53596 1 132 . 1 . 1 63 63 GLU H H 1 8.793087546 0.01820685149 . 1 . . . . . 110 GLU H . 53596 1 133 . 1 . 1 63 63 GLU N N 15 123.3891343 0.04202938827 . 1 . . . . . 110 GLU N . 53596 1 134 . 1 . 1 64 64 PHE H H 1 8.597425471 0.01342613643 . 1 . . . . . 111 PHE H . 53596 1 135 . 1 . 1 64 64 PHE N N 15 119.3313199 0.02494076057 . 1 . . . . . 111 PHE N . 53596 1 136 . 1 . 1 66 66 VAL H H 1 8.974121156 0.0128532253 . 1 . . . . . 113 VAL H . 53596 1 137 . 1 . 1 66 66 VAL N N 15 120.9756177 0.02593362377 . 1 . . . . . 113 VAL N . 53596 1 138 . 1 . 1 67 67 VAL H H 1 9.4857928 0.02041114476 . 1 . . . . . 114 VAL H . 53596 1 139 . 1 . 1 67 67 VAL N N 15 122.1141191 0.09625733203 . 1 . . . . . 114 VAL N . 53596 1 140 . 1 . 1 68 68 GLU H H 1 8.592967789 0.02672779438 . 1 . . . . . 115 GLU H . 53596 1 141 . 1 . 1 68 68 GLU N N 15 121.8525466 0.1100650066 . 1 . . . . . 115 GLU N . 53596 1 142 . 1 . 1 69 69 GLY H H 1 7.883439901 0.03012531721 . 1 . . . . . 116 GLY H . 53596 1 143 . 1 . 1 69 69 GLY N N 15 114.1202347 0.09991306433 . 1 . . . . . 116 GLY N . 53596 1 144 . 1 . 1 71 71 LYS H H 1 8.573484727 0.05687820712 . 1 . . . . . 118 LYS H . 53596 1 145 . 1 . 1 71 71 LYS N N 15 116.764585 0.2348580725 . 1 . . . . . 118 LYS N . 53596 1 146 . 1 . 1 72 72 GLY H H 1 7.278925426 0.1134099932 . 1 . . . . . 119 GLY H . 53596 1 147 . 1 . 1 72 72 GLY N N 15 108.0402177 0.6185507371 . 1 . . . . . 119 GLY N . 53596 1 148 . 1 . 1 73 73 ALA H H 1 8.563835632 0.01286482336 . 1 . . . . . 120 ALA H . 53596 1 149 . 1 . 1 73 73 ALA N N 15 125.0832304 0.1629340257 . 1 . . . . . 120 ALA N . 53596 1 150 . 1 . 1 74 74 GLU H H 1 9.281265484 0.1604136827 . 1 . . . . . 121 GLU H . 53596 1 151 . 1 . 1 74 74 GLU N N 15 121.0247986 0.07057610704 . 1 . . . . . 121 GLU N . 53596 1 152 . 1 . 1 75 75 ALA H H 1 8.790661742 0.01408954192 . 1 . . . . . 122 ALA H . 53596 1 153 . 1 . 1 75 75 ALA N N 15 122.5828823 0.08338726031 . 1 . . . . . 122 ALA N . 53596 1 154 . 1 . 1 76 76 ALA H H 1 9.292024714 0.006024515976 . 1 . . . . . 123 ALA H . 53596 1 155 . 1 . 1 76 76 ALA N N 15 122.5569033 0.08404973479 . 1 . . . . . 123 ALA N . 53596 1 156 . 1 . 1 77 77 ASN H H 1 8.717848896 0.9158652721 . 1 . . . . . 124 ASN H . 53596 1 157 . 1 . 1 77 77 ASN HD21 H 1 8.264195229 . . 2 . . . . . 124 ASN HD21 . 53596 1 158 . 1 . 1 77 77 ASN HD22 H 1 6.821299974 . . 2 . . . . . 124 ASN HD22 . 53596 1 159 . 1 . 1 77 77 ASN N N 15 117.7214133 0.05913255951 . 1 . . . . . 124 ASN N . 53596 1 160 . 1 . 1 77 77 ASN ND2 N 15 116.507336 0.05672476742 . 1 . . . . . 124 ASN ND2 . 53596 1 161 . 1 . 1 78 78 VAL H H 1 8.491278141 0.04465652583 . 1 . . . . . 125 VAL H . 53596 1 162 . 1 . 1 78 78 VAL N N 15 116.3084701 0.05860342822 . 1 . . . . . 125 VAL N . 53596 1 163 . 1 . 1 79 79 THR H H 1 9.422846833 0.01411870975 . 1 . . . . . 126 THR H . 53596 1 164 . 1 . 1 79 79 THR N N 15 119.0475125 0.07853067232 . 1 . . . . . 126 THR N . 53596 1 165 . 1 . 1 80 80 GLY H H 1 9.222069052 0.01444499595 . 1 . . . . . 127 GLY H . 53596 1 166 . 1 . 1 80 80 GLY N N 15 106.4840328 0.03174534339 . 1 . . . . . 127 GLY N . 53596 1 167 . 1 . 1 82 82 GLY H H 1 9.377254884 0.02384643961 . 1 . . . . . 129 GLY H . 53596 1 168 . 1 . 1 82 82 GLY N N 15 113.5341933 0.05187139571 . 1 . . . . . 129 GLY N . 53596 1 169 . 1 . 1 83 83 GLY H H 1 7.595492764 0.008771519198 . 1 . . . . . 130 GLY H . 53596 1 170 . 1 . 1 83 83 GLY N N 15 105.3939078 0.03765610477 . 1 . . . . . 130 GLY N . 53596 1 171 . 1 . 1 84 84 VAL H H 1 6.275965284 0.01306803198 . 1 . . . . . 131 VAL H . 53596 1 172 . 1 . 1 84 84 VAL N N 15 112.5723387 0.09144870452 . 1 . . . . . 131 VAL N . 53596 1 173 . 1 . 1 86 86 VAL H H 1 7.609810058 0.02411753207 . 1 . . . . . 133 VAL H . 53596 1 174 . 1 . 1 86 86 VAL N N 15 114.0868184 0.05554930308 . 1 . . . . . 133 VAL N . 53596 1 175 . 1 . 1 87 87 GLN H H 1 11.15182326 . . 1 . . . . . 134 GLN H . 53596 1 176 . 1 . 1 87 87 GLN HE21 H 1 7.629034452 . . 2 . . . . . 134 GLN HE21 . 53596 1 177 . 1 . 1 87 87 GLN HE22 H 1 6.748432675 . . 2 . . . . . 134 GLN HE22 . 53596 1 178 . 1 . 1 87 87 GLN N N 15 121.9522728 0.1192324449 . 1 . . . . . 134 GLN N . 53596 1 179 . 1 . 1 87 87 GLN NE2 N 15 113.7652225 0.002748597915 . 1 . . . . . 134 GLN NE2 . 53596 1 180 . 1 . 1 88 88 GLY H H 1 9.110993119 0.033259037 . 1 . . . . . 135 GLY H . 53596 1 181 . 1 . 1 88 88 GLY N N 15 107.7906282 0.02939289022 . 1 . . . . . 135 GLY N . 53596 1 182 . 1 . 1 89 89 SER H H 1 7.928810659 0.03857223488 . 1 . . . . . 136 SER H . 53596 1 183 . 1 . 1 89 89 SER N N 15 110.806228 0.06912005981 . 1 . . . . . 136 SER N . 53596 1 184 . 1 . 1 91 91 TYR H H 1 8.109318525 0.08452215796 . 1 . . . . . 138 TYR H . 53596 1 185 . 1 . 1 91 91 TYR N N 15 117.5057512 0.3630984564 . 1 . . . . . 138 TYR N . 53596 1 186 . 1 . 1 92 92 ALA H H 1 7.377831397 0.01330002188 . 1 . . . . . 139 ALA H . 53596 1 187 . 1 . 1 92 92 ALA N N 15 122.8435225 0.5270911826 . 1 . . . . . 139 ALA N . 53596 1 188 . 1 . 1 93 93 ALA H H 1 7.595252649 0.1543929662 . 1 . . . . . 140 ALA H . 53596 1 189 . 1 . 1 93 93 ALA N N 15 130.6218963 0.04793166431 . 1 . . . . . 140 ALA N . 53596 1 stop_ save_