Content for NMR-STAR saveframe, assigned_chemical_shifts_1
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 53978
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'PAD1 citrullinated histone H3(1-44)'
_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' . . . 53978 1
2 '3D HNCACB' . . . 53978 1
3 '3D CBCA(CO)NH' . . . 53978 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 . . 53978 1
2 $software_2 . . 53978 1
3 $software_3 . . 53978 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 2 2 CIR CA C 13 56.374 0.041 . 1 . . . . . 2 CIR CA . 53978 1
2 . 1 . 1 2 2 CIR CB C 13 30.869 0.025 . 1 . . . . . 2 CIR CB . 53978 1
3 . 1 . 1 3 3 THR H H 1 8.411 0.000 . 1 . . . . . 3 THR H . 53978 1
4 . 1 . 1 3 3 THR CA C 13 61.953 0.078 . 1 . . . . . 3 THR CA . 53978 1
5 . 1 . 1 3 3 THR CB C 13 69.914 0.040 . 1 . . . . . 3 THR CB . 53978 1
6 . 1 . 1 3 3 THR N N 15 117.335 0.015 . 1 . . . . . 3 THR N . 53978 1
7 . 1 . 1 4 4 LYS H H 1 8.537 0.000 . 1 . . . . . 4 LYS H . 53978 1
8 . 1 . 1 4 4 LYS CA C 13 56.520 0.038 . 1 . . . . . 4 LYS CA . 53978 1
9 . 1 . 1 4 4 LYS CB C 13 32.899 0.041 . 1 . . . . . 4 LYS CB . 53978 1
10 . 1 . 1 4 4 LYS N N 15 124.652 0.017 . 1 . . . . . 4 LYS N . 53978 1
11 . 1 . 1 5 5 GLN H H 1 8.588 0.000 . 1 . . . . . 5 GLN H . 53978 1
12 . 1 . 1 5 5 GLN CA C 13 56.011 0.119 . 1 . . . . . 5 GLN CA . 53978 1
13 . 1 . 1 5 5 GLN CB C 13 29.471 0.026 . 1 . . . . . 5 GLN CB . 53978 1
14 . 1 . 1 5 5 GLN N N 15 122.687 0.008 . 1 . . . . . 5 GLN N . 53978 1
15 . 1 . 1 6 6 THR H H 1 8.331 0.001 . 1 . . . . . 6 THR H . 53978 1
16 . 1 . 1 6 6 THR CA C 13 62.039 0.051 . 1 . . . . . 6 THR CA . 53978 1
17 . 1 . 1 6 6 THR CB C 13 69.823 0.069 . 1 . . . . . 6 THR CB . 53978 1
18 . 1 . 1 6 6 THR N N 15 116.863 0.024 . 1 . . . . . 6 THR N . 53978 1
19 . 1 . 1 7 7 ALA H H 1 8.431 0.001 . 1 . . . . . 7 ALA H . 53978 1
20 . 1 . 1 7 7 ALA CA C 13 52.505 0.039 . 1 . . . . . 7 ALA CA . 53978 1
21 . 1 . 1 7 7 ALA CB C 13 19.219 0.035 . 1 . . . . . 7 ALA CB . 53978 1
22 . 1 . 1 7 7 ALA N N 15 127.078 0.007 . 1 . . . . . 7 ALA N . 53978 1
23 . 1 . 1 8 8 CIR H H 1 8.373 0.000 . 1 . . . . . 8 CIR H . 53978 1
24 . 1 . 1 8 8 CIR CA C 13 56.657 0.194 . 1 . . . . . 8 CIR CA . 53978 1
25 . 1 . 1 8 8 CIR CB C 13 30.908 0.016 . 1 . . . . . 8 CIR CB . 53978 1
26 . 1 . 1 8 8 CIR N N 15 121.641 0.009 . 1 . . . . . 8 CIR N . 53978 1
27 . 1 . 1 9 9 LYS H H 1 8.465 0.000 . 1 . . . . . 9 LYS H . 53978 1
28 . 1 . 1 9 9 LYS CA C 13 56.260 0.079 . 1 . . . . . 9 LYS CA . 53978 1
29 . 1 . 1 9 9 LYS CB C 13 32.968 0.067 . 1 . . . . . 9 LYS CB . 53978 1
30 . 1 . 1 9 9 LYS N N 15 123.355 0.000 . 1 . . . . . 9 LYS N . 53978 1
31 . 1 . 1 10 10 SER H H 1 8.493 0.001 . 1 . . . . . 10 SER H . 53978 1
32 . 1 . 1 10 10 SER CA C 13 58.218 0.063 . 1 . . . . . 10 SER CA . 53978 1
33 . 1 . 1 10 10 SER CB C 13 63.854 0.027 . 1 . . . . . 10 SER CB . 53978 1
34 . 1 . 1 10 10 SER N N 15 117.677 0.005 . 1 . . . . . 10 SER N . 53978 1
35 . 1 . 1 11 11 THR H H 1 8.352 0.001 . 1 . . . . . 11 THR H . 53978 1
36 . 1 . 1 11 11 THR CA C 13 61.907 0.102 . 1 . . . . . 11 THR CA . 53978 1
37 . 1 . 1 11 11 THR CB C 13 69.785 0.023 . 1 . . . . . 11 THR CB . 53978 1
38 . 1 . 1 11 11 THR N N 15 115.628 0.047 . 1 . . . . . 11 THR N . 53978 1
39 . 1 . 1 12 12 GLY H H 1 8.487 0.000 . 1 . . . . . 12 GLY H . 53978 1
40 . 1 . 1 12 12 GLY CA C 13 45.325 0.034 . 1 . . . . . 12 GLY CA . 53978 1
41 . 1 . 1 12 12 GLY N N 15 111.138 0.011 . 1 . . . . . 12 GLY N . 53978 1
42 . 1 . 1 13 13 GLY H H 1 8.343 0.000 . 1 . . . . . 13 GLY H . 53978 1
43 . 1 . 1 13 13 GLY CA C 13 45.063 0.082 . 1 . . . . . 13 GLY CA . 53978 1
44 . 1 . 1 13 13 GLY N N 15 108.937 0.000 . 1 . . . . . 13 GLY N . 53978 1
45 . 1 . 1 14 14 LYS H H 1 8.228 0.000 . 1 . . . . . 14 LYS H . 53978 1
46 . 1 . 1 14 14 LYS CA C 13 55.976 0.106 . 1 . . . . . 14 LYS CA . 53978 1
47 . 1 . 1 14 14 LYS CB C 13 33.220 0.031 . 1 . . . . . 14 LYS CB . 53978 1
48 . 1 . 1 14 14 LYS N N 15 120.959 0.008 . 1 . . . . . 14 LYS N . 53978 1
49 . 1 . 1 15 15 ALA H H 1 8.467 0.001 . 1 . . . . . 15 ALA H . 53978 1
50 . 1 . 1 15 15 ALA CA C 13 50.673 0.057 . 1 . . . . . 15 ALA CA . 53978 1
51 . 1 . 1 15 15 ALA CB C 13 17.928 0.000 . 1 . . . . . 15 ALA CB . 53978 1
52 . 1 . 1 15 15 ALA N N 15 127.431 0.018 . 1 . . . . . 15 ALA N . 53978 1
53 . 1 . 1 16 16 PRO CA C 13 62.819 0.033 . 1 . . . . . 16 PRO CA . 53978 1
54 . 1 . 1 16 16 PRO CB C 13 32.106 0.004 . 1 . . . . . 16 PRO CB . 53978 1
55 . 1 . 1 17 17 CIR H H 1 8.475 0.001 . 1 . . . . . 17 CIR H . 53978 1
56 . 1 . 1 17 17 CIR CA C 13 56.669 0.181 . 1 . . . . . 17 CIR CA . 53978 1
57 . 1 . 1 17 17 CIR CB C 13 30.931 0.044 . 1 . . . . . 17 CIR CB . 53978 1
58 . 1 . 1 17 17 CIR N N 15 122.353 0.006 . 1 . . . . . 17 CIR N . 53978 1
59 . 1 . 1 18 18 LYS H H 1 8.447 0.000 . 1 . . . . . 18 LYS H . 53978 1
60 . 1 . 1 18 18 LYS CA C 13 56.362 0.153 . 1 . . . . . 18 LYS CA . 53978 1
61 . 1 . 1 18 18 LYS CB C 13 32.885 0.021 . 1 . . . . . 18 LYS CB . 53978 1
62 . 1 . 1 18 18 LYS N N 15 123.176 0.000 . 1 . . . . . 18 LYS N . 53978 1
63 . 1 . 1 19 19 GLN H H 1 8.495 0.001 . 1 . . . . . 19 GLN H . 53978 1
64 . 1 . 1 19 19 GLN CA C 13 55.765 0.078 . 1 . . . . . 19 GLN CA . 53978 1
65 . 1 . 1 19 19 GLN CB C 13 29.474 0.018 . 1 . . . . . 19 GLN CB . 53978 1
66 . 1 . 1 19 19 GLN N N 15 122.437 0.013 . 1 . . . . . 19 GLN N . 53978 1
67 . 1 . 1 20 20 LEU H H 1 8.424 0.000 . 1 . . . . . 20 LEU H . 53978 1
68 . 1 . 1 20 20 LEU CA C 13 54.998 0.055 . 1 . . . . . 20 LEU CA . 53978 1
69 . 1 . 1 20 20 LEU CB C 13 42.401 0.002 . 1 . . . . . 20 LEU CB . 53978 1
70 . 1 . 1 20 20 LEU N N 15 124.559 0.027 . 1 . . . . . 20 LEU N . 53978 1
71 . 1 . 1 21 21 ALA H H 1 8.437 0.001 . 1 . . . . . 21 ALA H . 53978 1
72 . 1 . 1 21 21 ALA CA C 13 52.590 0.067 . 1 . . . . . 21 ALA CA . 53978 1
73 . 1 . 1 21 21 ALA CB C 13 19.168 0.030 . 1 . . . . . 21 ALA CB . 53978 1
74 . 1 . 1 21 21 ALA N N 15 125.454 0.020 . 1 . . . . . 21 ALA N . 53978 1
75 . 1 . 1 22 22 THR H H 1 8.163 0.000 . 1 . . . . . 22 THR H . 53978 1
76 . 1 . 1 22 22 THR CA C 13 61.975 0.071 . 1 . . . . . 22 THR CA . 53978 1
77 . 1 . 1 22 22 THR CB C 13 69.825 0.009 . 1 . . . . . 22 THR CB . 53978 1
78 . 1 . 1 22 22 THR N N 15 114.300 0.011 . 1 . . . . . 22 THR N . 53978 1
79 . 1 . 1 23 23 LYS H H 1 8.394 0.001 . 1 . . . . . 23 LYS H . 53978 1
80 . 1 . 1 23 23 LYS CA C 13 56.525 0.059 . 1 . . . . . 23 LYS CA . 53978 1
81 . 1 . 1 23 23 LYS CB C 13 32.940 0.013 . 1 . . . . . 23 LYS CB . 53978 1
82 . 1 . 1 23 23 LYS N N 15 124.181 0.009 . 1 . . . . . 23 LYS N . 53978 1
83 . 1 . 1 24 24 ALA H H 1 8.372 0.001 . 1 . . . . . 24 ALA H . 53978 1
84 . 1 . 1 24 24 ALA CA C 13 52.685 0.088 . 1 . . . . . 24 ALA CA . 53978 1
85 . 1 . 1 24 24 ALA CB C 13 19.107 0.180 . 1 . . . . . 24 ALA CB . 53978 1
86 . 1 . 1 24 24 ALA N N 15 125.734 0.015 . 1 . . . . . 24 ALA N . 53978 1
87 . 1 . 1 25 25 ALA H H 1 8.326 0.000 . 1 . . . . . 25 ALA H . 53978 1
88 . 1 . 1 25 25 ALA CA C 13 52.333 0.054 . 1 . . . . . 25 ALA CA . 53978 1
89 . 1 . 1 25 25 ALA CB C 13 19.175 0.053 . 1 . . . . . 25 ALA CB . 53978 1
90 . 1 . 1 25 25 ALA N N 15 123.839 0.017 . 1 . . . . . 25 ALA N . 53978 1
91 . 1 . 1 26 26 CIR H H 1 8.304 0.000 . 1 . . . . . 26 CIR H . 53978 1
92 . 1 . 1 26 26 CIR CA C 13 56.671 0.180 . 1 . . . . . 26 CIR CA . 53978 1
93 . 1 . 1 26 26 CIR CB C 13 30.927 0.019 . 1 . . . . . 26 CIR CB . 53978 1
94 . 1 . 1 26 26 CIR N N 15 121.291 0.009 . 1 . . . . . 26 CIR N . 53978 1
95 . 1 . 1 27 27 LYS H H 1 8.449 0.000 . 1 . . . . . 27 LYS H . 53978 1
96 . 1 . 1 27 27 LYS CA C 13 56.245 0.071 . 1 . . . . . 27 LYS CA . 53978 1
97 . 1 . 1 27 27 LYS CB C 13 32.937 0.047 . 1 . . . . . 27 LYS CB . 53978 1
98 . 1 . 1 27 27 LYS N N 15 123.366 0.006 . 1 . . . . . 27 LYS N . 53978 1
99 . 1 . 1 28 28 SER H H 1 8.325 0.001 . 1 . . . . . 28 SER H . 53978 1
100 . 1 . 1 28 28 SER CA C 13 58.133 0.066 . 1 . . . . . 28 SER CA . 53978 1
101 . 1 . 1 28 28 SER CB C 13 63.958 0.013 . 1 . . . . . 28 SER CB . 53978 1
102 . 1 . 1 28 28 SER N N 15 117.466 0.023 . 1 . . . . . 28 SER N . 53978 1
103 . 1 . 1 29 29 ALA H H 1 8.420 0.001 . 1 . . . . . 29 ALA H . 53978 1
104 . 1 . 1 29 29 ALA CA C 13 50.677 0.059 . 1 . . . . . 29 ALA CA . 53978 1
105 . 1 . 1 29 29 ALA CB C 13 17.991 0.000 . 1 . . . . . 29 ALA CB . 53978 1
106 . 1 . 1 29 29 ALA N N 15 127.327 0.009 . 1 . . . . . 29 ALA N . 53978 1
107 . 1 . 1 30 30 PRO CA C 13 62.998 0.029 . 1 . . . . . 30 PRO CA . 53978 1
108 . 1 . 1 30 30 PRO CB C 13 32.044 0.005 . 1 . . . . . 30 PRO CB . 53978 1
109 . 1 . 1 31 31 ALA H H 1 8.591 0.000 . 1 . . . . . 31 ALA H . 53978 1
110 . 1 . 1 31 31 ALA CA C 13 52.579 0.062 . 1 . . . . . 31 ALA CA . 53978 1
111 . 1 . 1 31 31 ALA CB C 13 19.124 0.014 . 1 . . . . . 31 ALA CB . 53978 1
112 . 1 . 1 31 31 ALA N N 15 125.019 0.013 . 1 . . . . . 31 ALA N . 53978 1
113 . 1 . 1 32 32 THR H H 1 8.235 0.000 . 1 . . . . . 32 THR H . 53978 1
114 . 1 . 1 32 32 THR CA C 13 61.876 0.108 . 1 . . . . . 32 THR CA . 53978 1
115 . 1 . 1 32 32 THR CB C 13 69.810 0.032 . 1 . . . . . 32 THR CB . 53978 1
116 . 1 . 1 32 32 THR N N 15 113.254 0.011 . 1 . . . . . 32 THR N . 53978 1
117 . 1 . 1 33 33 GLY H H 1 8.484 0.001 . 1 . . . . . 33 GLY H . 53978 1
118 . 1 . 1 33 33 GLY CA C 13 45.304 0.043 . 1 . . . . . 33 GLY CA . 53978 1
119 . 1 . 1 33 33 GLY N N 15 111.148 0.002 . 1 . . . . . 33 GLY N . 53978 1
120 . 1 . 1 34 34 GLY H H 1 8.341 0.000 . 1 . . . . . 34 GLY H . 53978 1
121 . 1 . 1 34 34 GLY CA C 13 45.020 0.063 . 1 . . . . . 34 GLY CA . 53978 1
122 . 1 . 1 34 34 GLY N N 15 108.930 0.000 . 1 . . . . . 34 GLY N . 53978 1
123 . 1 . 1 35 35 VAL H H 1 8.108 0.000 . 1 . . . . . 35 VAL H . 53978 1
124 . 1 . 1 35 35 VAL CA C 13 62.292 0.037 . 1 . . . . . 35 VAL CA . 53978 1
125 . 1 . 1 35 35 VAL CB C 13 32.558 0.128 . 1 . . . . . 35 VAL CB . 53978 1
126 . 1 . 1 35 35 VAL N N 15 119.832 0.007 . 1 . . . . . 35 VAL N . 53978 1
127 . 1 . 1 36 36 LYS H H 1 8.526 0.000 . 1 . . . . . 36 LYS H . 53978 1
128 . 1 . 1 36 36 LYS CA C 13 56.150 0.054 . 1 . . . . . 36 LYS CA . 53978 1
129 . 1 . 1 36 36 LYS CB C 13 32.978 0.165 . 1 . . . . . 36 LYS CB . 53978 1
130 . 1 . 1 36 36 LYS N N 15 126.386 0.030 . 1 . . . . . 36 LYS N . 53978 1
131 . 1 . 1 37 37 LYS H H 1 8.476 0.000 . 1 . . . . . 37 LYS H . 53978 1
132 . 1 . 1 37 37 LYS CA C 13 56.564 0.003 . 1 . . . . . 37 LYS CA . 53978 1
133 . 1 . 1 37 37 LYS CB C 13 32.378 0.000 . 1 . . . . . 37 LYS CB . 53978 1
134 . 1 . 1 37 37 LYS N N 15 124.865 0.007 . 1 . . . . . 37 LYS N . 53978 1
135 . 1 . 1 38 38 PRO CA C 13 63.164 0.060 . 1 . . . . . 38 PRO CA . 53978 1
136 . 1 . 1 38 38 PRO CB C 13 32.119 0.037 . 1 . . . . . 38 PRO CB . 53978 1
137 . 1 . 1 39 39 HIS H H 1 8.455 0.000 . 1 . . . . . 39 HIS H . 53978 1
138 . 1 . 1 39 39 HIS CA C 13 56.380 0.039 . 1 . . . . . 39 HIS CA . 53978 1
139 . 1 . 1 39 39 HIS CB C 13 30.464 0.010 . 1 . . . . . 39 HIS CB . 53978 1
140 . 1 . 1 39 39 HIS N N 15 120.023 0.011 . 1 . . . . . 39 HIS N . 53978 1
141 . 1 . 1 40 40 CIR H H 1 8.139 0.000 . 1 . . . . . 40 CIR H . 53978 1
142 . 1 . 1 40 40 CIR CA C 13 56.213 0.039 . 1 . . . . . 40 CIR CA . 53978 1
143 . 1 . 1 40 40 CIR CB C 13 30.885 0.034 . 1 . . . . . 40 CIR CB . 53978 1
144 . 1 . 1 40 40 CIR N N 15 123.156 0.015 . 1 . . . . . 40 CIR N . 53978 1
145 . 1 . 1 41 41 TYR H H 1 8.383 0.000 . 1 . . . . . 41 TYR H . 53978 1
146 . 1 . 1 41 41 TYR CA C 13 58.052 0.083 . 1 . . . . . 41 TYR CA . 53978 1
147 . 1 . 1 41 41 TYR CB C 13 38.679 0.025 . 1 . . . . . 41 TYR CB . 53978 1
148 . 1 . 1 41 41 TYR N N 15 122.238 0.019 . 1 . . . . . 41 TYR N . 53978 1
149 . 1 . 1 42 42 CIR H H 1 8.125 0.000 . 1 . . . . . 42 CIR H . 53978 1
150 . 1 . 1 42 42 CIR CA C 13 53.530 0.008 . 1 . . . . . 42 CIR CA . 53978 1
151 . 1 . 1 42 42 CIR CB C 13 30.778 0.000 . 1 . . . . . 42 CIR CB . 53978 1
152 . 1 . 1 42 42 CIR N N 15 125.732 0.008 . 1 . . . . . 42 CIR N . 53978 1
153 . 1 . 1 43 43 PRO CA C 13 63.280 0.058 . 1 . . . . . 43 PRO CA . 53978 1
154 . 1 . 1 43 43 PRO CB C 13 32.141 0.038 . 1 . . . . . 43 PRO CB . 53978 1
155 . 1 . 1 44 44 GLY H H 1 8.055 0.000 . 1 . . . . . 44 GLY H . 53978 1
156 . 1 . 1 44 44 GLY CA C 13 45.993 0.065 . 1 . . . . . 44 GLY CA . 53978 1
157 . 1 . 1 44 44 GLY N N 15 115.461 0.055 . 1 . . . . . 44 GLY N . 53978 1
stop_
save_