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 53018
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $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
;
Please note that the NZ atom of LYS 63 in chain A is covalently linked through an isopeptide bond to chain B.
As a result of this linkage, the side-chain NH3 group of LYS 63 lost two hydrogens and got transformed into an amide group (NH).
This is why the observed NZ chemical shift is consistent with a typical chemical shift of an amide nitrogen.
This also means that the NZ atom has only one hydrogen attached to it.
This is why we designated the attached hydrogen as HZ.
;
_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' . . . 53018 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 . . 53018 1
2 $software_2 . . 53018 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 GLN H H 1 8.84 . . 1 . . . A . 2 GLN H . 53018 1
2 . 1 . 1 2 2 GLN N N 15 122.91 . . 1 . . . A . 2 GLN N . 53018 1
3 . 1 . 1 3 3 ILE H H 1 8.207 . . 1 . . . A . 3 ILE H . 53018 1
4 . 1 . 1 3 3 ILE N N 15 115.059 . . 1 . . . A . 3 ILE N . 53018 1
5 . 1 . 1 4 4 PHE H H 1 8.528 . . 1 . . . A . 4 PHE H . 53018 1
6 . 1 . 1 4 4 PHE N N 15 118.647 . . 1 . . . A . 4 PHE N . 53018 1
7 . 1 . 1 5 5 VAL H H 1 9.205 . . 1 . . . A . 5 VAL H . 53018 1
8 . 1 . 1 5 5 VAL N N 15 121.279 . . 1 . . . A . 5 VAL N . 53018 1
9 . 1 . 1 6 6 LYS H H 1 8.886 . . 1 . . . A . 6 LYS H . 53018 1
10 . 1 . 1 6 6 LYS N N 15 128.072 . . 1 . . . A . 6 LYS N . 53018 1
11 . 1 . 1 7 7 THR H H 1 8.665 . . 1 . . . A . 7 THR H . 53018 1
12 . 1 . 1 7 7 THR N N 15 115.56 . . 1 . . . A . 7 THR N . 53018 1
13 . 1 . 1 8 8 LEU H H 1 9.049 . . 1 . . . A . 8 LEU H . 53018 1
14 . 1 . 1 8 8 LEU N N 15 121.302 . . 1 . . . A . 8 LEU N . 53018 1
15 . 1 . 1 9 9 THR H H 1 7.556 . . 1 . . . A . 9 THR H . 53018 1
16 . 1 . 1 9 9 THR N N 15 105.949 . . 1 . . . A . 9 THR N . 53018 1
17 . 1 . 1 10 10 GLY H H 1 7.748 . . 1 . . . A . 10 GLY H . 53018 1
18 . 1 . 1 10 10 GLY N N 15 109.309 . . 1 . . . A . 10 GLY N . 53018 1
19 . 1 . 1 11 11 LYS H H 1 7.183 . . 1 . . . A . 11 LYS H . 53018 1
20 . 1 . 1 11 11 LYS N N 15 121.945 . . 1 . . . A . 11 LYS N . 53018 1
21 . 1 . 1 12 12 THR H H 1 8.569 . . 1 . . . A . 12 THR H . 53018 1
22 . 1 . 1 12 12 THR N N 15 120.69 . . 1 . . . A . 12 THR N . 53018 1
23 . 1 . 1 13 13 ILE H H 1 9.472 . . 1 . . . A . 13 ILE H . 53018 1
24 . 1 . 1 13 13 ILE N N 15 127.69 . . 1 . . . A . 13 ILE N . 53018 1
25 . 1 . 1 14 14 THR H H 1 8.662 . . 1 . . . A . 14 THR H . 53018 1
26 . 1 . 1 14 14 THR N N 15 121.588 . . 1 . . . A . 14 THR N . 53018 1
27 . 1 . 1 15 15 LEU H H 1 8.661 . . 1 . . . A . 15 LEU H . 53018 1
28 . 1 . 1 15 15 LEU N N 15 125.206 . . 1 . . . A . 15 LEU N . 53018 1
29 . 1 . 1 16 16 GLU H H 1 8.036 . . 1 . . . A . 16 GLU H . 53018 1
30 . 1 . 1 16 16 GLU N N 15 122.515 . . 1 . . . A . 16 GLU N . 53018 1
31 . 1 . 1 17 17 VAL H H 1 8.846 . . 1 . . . A . 17 VAL H . 53018 1
32 . 1 . 1 17 17 VAL N N 15 117.578 . . 1 . . . A . 17 VAL N . 53018 1
33 . 1 . 1 18 18 GLU H H 1 8.566 . . 1 . . . A . 18 GLU H . 53018 1
34 . 1 . 1 18 18 GLU N N 15 119.317 . . 1 . . . A . 18 GLU N . 53018 1
35 . 1 . 1 20 20 SER H H 1 6.938 . . 1 . . . A . 20 SER H . 53018 1
36 . 1 . 1 20 20 SER N N 15 103.441 . . 1 . . . A . 20 SER N . 53018 1
37 . 1 . 1 21 21 ASP H H 1 7.964 . . 1 . . . A . 21 ASP H . 53018 1
38 . 1 . 1 21 21 ASP N N 15 123.994 . . 1 . . . A . 21 ASP N . 53018 1
39 . 1 . 1 22 22 THR H H 1 7.806 . . 1 . . . A . 22 THR H . 53018 1
40 . 1 . 1 22 22 THR N N 15 109.096 . . 1 . . . A . 22 THR N . 53018 1
41 . 1 . 1 23 23 ILE H H 1 8.43 . . 1 . . . A . 23 ILE H . 53018 1
42 . 1 . 1 23 23 ILE N N 15 121.261 . . 1 . . . A . 23 ILE N . 53018 1
43 . 1 . 1 25 25 ASN H H 1 7.847 . . 1 . . . A . 25 ASN H . 53018 1
44 . 1 . 1 25 25 ASN N N 15 121.544 . . 1 . . . A . 25 ASN N . 53018 1
45 . 1 . 1 26 26 VAL H H 1 8.028 . . 1 . . . A . 26 VAL H . 53018 1
46 . 1 . 1 26 26 VAL N N 15 122.312 . . 1 . . . A . 26 VAL N . 53018 1
47 . 1 . 1 27 27 LYS H H 1 8.478 . . 1 . . . A . 27 LYS H . 53018 1
48 . 1 . 1 27 27 LYS N N 15 119.009 . . 1 . . . A . 27 LYS N . 53018 1
49 . 1 . 1 28 28 ALA H H 1 7.884 . . 1 . . . A . 28 ALA H . 53018 1
50 . 1 . 1 28 28 ALA N N 15 123.527 . . 1 . . . A . 28 ALA N . 53018 1
51 . 1 . 1 29 29 LYS H H 1 7.773 . . 1 . . . A . 29 LYS H . 53018 1
52 . 1 . 1 29 29 LYS N N 15 120.297 . . 1 . . . A . 29 LYS N . 53018 1
53 . 1 . 1 30 30 ILE H H 1 8.205 . . 1 . . . A . 30 ILE H . 53018 1
54 . 1 . 1 30 30 ILE N N 15 121.441 . . 1 . . . A . 30 ILE N . 53018 1
55 . 1 . 1 31 31 GLN H H 1 8.472 . . 1 . . . A . 31 GLN H . 53018 1
56 . 1 . 1 31 31 GLN N N 15 123.639 . . 1 . . . A . 31 GLN N . 53018 1
57 . 1 . 1 32 32 ASP H H 1 7.938 . . 1 . . . A . 32 ASP H . 53018 1
58 . 1 . 1 32 32 ASP N N 15 119.803 . . 1 . . . A . 32 ASP N . 53018 1
59 . 1 . 1 33 33 LYS H H 1 7.338 . . 1 . . . A . 33 LYS H . 53018 1
60 . 1 . 1 33 33 LYS N N 15 115.518 . . 1 . . . A . 33 LYS N . 53018 1
61 . 1 . 1 34 34 GLU H H 1 8.645 . . 1 . . . A . 34 GLU H . 53018 1
62 . 1 . 1 34 34 GLU N N 15 114.397 . . 1 . . . A . 34 GLU N . 53018 1
63 . 1 . 1 35 35 GLY H H 1 8.419 . . 1 . . . A . 35 GLY H . 53018 1
64 . 1 . 1 35 35 GLY N N 15 108.96 . . 1 . . . A . 35 GLY N . 53018 1
65 . 1 . 1 36 36 ILE H H 1 6.066 . . 1 . . . A . 36 ILE H . 53018 1
66 . 1 . 1 36 36 ILE N N 15 120.397 . . 1 . . . A . 36 ILE N . 53018 1
67 . 1 . 1 39 39 ASP H H 1 8.449 . . 1 . . . A . 39 ASP H . 53018 1
68 . 1 . 1 39 39 ASP N N 15 113.691 . . 1 . . . A . 39 ASP N . 53018 1
69 . 1 . 1 40 40 GLN H H 1 7.738 . . 1 . . . A . 40 GLN H . 53018 1
70 . 1 . 1 40 40 GLN N N 15 116.93 . . 1 . . . A . 40 GLN N . 53018 1
71 . 1 . 1 41 41 GLN H H 1 7.404 . . 1 . . . A . 41 GLN H . 53018 1
72 . 1 . 1 41 41 GLN N N 15 118.172 . . 1 . . . A . 41 GLN N . 53018 1
73 . 1 . 1 42 42 ARG H H 1 8.417 . . 1 . . . A . 42 ARG H . 53018 1
74 . 1 . 1 42 42 ARG N N 15 123.212 . . 1 . . . A . 42 ARG N . 53018 1
75 . 1 . 1 43 43 LEU H H 1 8.744 . . 1 . . . A . 43 LEU H . 53018 1
76 . 1 . 1 43 43 LEU N N 15 124.559 . . 1 . . . A . 43 LEU N . 53018 1
77 . 1 . 1 44 44 ILE H H 1 9.045 . . 1 . . . A . 44 ILE H . 53018 1
78 . 1 . 1 44 44 ILE N N 15 122.391 . . 1 . . . A . 44 ILE N . 53018 1
79 . 1 . 1 45 45 PHE H H 1 8.761 . . 1 . . . A . 45 PHE H . 53018 1
80 . 1 . 1 45 45 PHE N N 15 124.963 . . 1 . . . A . 45 PHE N . 53018 1
81 . 1 . 1 46 46 ALA H H 1 8.94 . . 1 . . . A . 46 ALA H . 53018 1
82 . 1 . 1 46 46 ALA N N 15 133.093 . . 1 . . . A . 46 ALA N . 53018 1
83 . 1 . 1 47 47 GLY H H 1 8.015 . . 1 . . . A . 47 GLY H . 53018 1
84 . 1 . 1 47 47 GLY N N 15 102.447 . . 1 . . . A . 47 GLY N . 53018 1
85 . 1 . 1 48 48 LYS H H 1 7.891 . . 1 . . . A . 48 LYS H . 53018 1
86 . 1 . 1 48 48 LYS N N 15 122.162 . . 1 . . . A . 48 LYS N . 53018 1
87 . 1 . 1 49 49 GLN H H 1 8.572 . . 1 . . . A . 49 GLN H . 53018 1
88 . 1 . 1 49 49 GLN N N 15 123.268 . . 1 . . . A . 49 GLN N . 53018 1
89 . 1 . 1 50 50 LEU H H 1 8.483 . . 1 . . . A . 50 LEU H . 53018 1
90 . 1 . 1 50 50 LEU N N 15 125.79 . . 1 . . . A . 50 LEU N . 53018 1
91 . 1 . 1 51 51 GLU H H 1 8.308 . . 1 . . . A . 51 GLU H . 53018 1
92 . 1 . 1 51 51 GLU N N 15 123.161 . . 1 . . . A . 51 GLU N . 53018 1
93 . 1 . 1 52 52 ASP H H 1 8.085 . . 1 . . . A . 52 ASP H . 53018 1
94 . 1 . 1 52 52 ASP N N 15 120.428 . . 1 . . . A . 52 ASP N . 53018 1
95 . 1 . 1 54 54 ARG H H 1 7.377 . . 1 . . . A . 54 ARG H . 53018 1
96 . 1 . 1 54 54 ARG N N 15 119.415 . . 1 . . . A . 54 ARG N . 53018 1
97 . 1 . 1 55 55 THR H H 1 8.753 . . 1 . . . A . 55 THR H . 53018 1
98 . 1 . 1 55 55 THR N N 15 108.922 . . 1 . . . A . 55 THR N . 53018 1
99 . 1 . 1 56 56 LEU H H 1 8.065 . . 1 . . . A . 56 LEU H . 53018 1
100 . 1 . 1 56 56 LEU N N 15 118.068 . . 1 . . . A . 56 LEU N . 53018 1
101 . 1 . 1 57 57 SER H H 1 8.394 . . 1 . . . A . 57 SER H . 53018 1
102 . 1 . 1 57 57 SER N N 15 113.554 . . 1 . . . A . 57 SER N . 53018 1
103 . 1 . 1 58 58 ASP H H 1 7.851 . . 1 . . . A . 58 ASP H . 53018 1
104 . 1 . 1 58 58 ASP N N 15 124.574 . . 1 . . . A . 58 ASP N . 53018 1
105 . 1 . 1 59 59 TYR H H 1 7.176 . . 1 . . . A . 59 TYR H . 53018 1
106 . 1 . 1 59 59 TYR N N 15 115.826 . . 1 . . . A . 59 TYR N . 53018 1
107 . 1 . 1 60 60 ASN H H 1 8.07 . . 1 . . . A . 60 ASN H . 53018 1
108 . 1 . 1 60 60 ASN N N 15 115.961 . . 1 . . . A . 60 ASN N . 53018 1
109 . 1 . 1 61 61 ILE H H 1 7.151 . . 1 . . . A . 61 ILE H . 53018 1
110 . 1 . 1 61 61 ILE N N 15 118.953 . . 1 . . . A . 61 ILE N . 53018 1
111 . 1 . 1 62 62 GLN H H 1 7.533 . . 1 . . . A . 62 GLN H . 53018 1
112 . 1 . 1 62 62 GLN N N 15 125.071 . . 1 . . . A . 62 GLN N . 53018 1
113 . 1 . 1 63 63 LYS H H 1 8.349 . . 1 . . . A . 63 LYS H . 53018 1
114 . 1 . 1 63 63 LYS HZ1 H 1 7.826 . . 1 . . . A . 63 LYS HZ . 53018 1
115 . 1 . 1 63 63 LYS HZ2 H 1 7.826 . . 1 . . . A . 63 LYS HZ . 53018 1
116 . 1 . 1 63 63 LYS HZ3 H 1 7.826 . . 1 . . . A . 63 LYS HZ . 53018 1
117 . 1 . 1 63 63 LYS N N 15 120.997 . . 1 . . . A . 63 LYS N . 53018 1
118 . 1 . 1 63 63 LYS NZ N 15 120.748 . . 1 . . . A . 63 LYS NZ . 53018 1
119 . 1 . 1 64 64 GLU H H 1 9.18 . . 1 . . . A . 64 GLU H . 53018 1
120 . 1 . 1 64 64 GLU N N 15 114.406 . . 1 . . . A . 64 GLU N . 53018 1
121 . 1 . 1 65 65 SER H H 1 7.597 . . 1 . . . A . 65 SER H . 53018 1
122 . 1 . 1 65 65 SER N N 15 114.974 . . 1 . . . A . 65 SER N . 53018 1
123 . 1 . 1 66 66 THR H H 1 8.627 . . 1 . . . A . 66 THR H . 53018 1
124 . 1 . 1 66 66 THR N N 15 117.49 . . 1 . . . A . 66 THR N . 53018 1
125 . 1 . 1 67 67 LEU H H 1 9.33 . . 1 . . . A . 67 LEU H . 53018 1
126 . 1 . 1 67 67 LEU N N 15 127.853 . . 1 . . . A . 67 LEU N . 53018 1
127 . 1 . 1 68 68 HIS H H 1 9.14 . . 1 . . . A . 68 HIS H . 53018 1
128 . 1 . 1 68 68 HIS N N 15 119.652 . . 1 . . . A . 68 HIS N . 53018 1
129 . 1 . 1 69 69 LEU H H 1 8.185 . . 1 . . . A . 69 LEU H . 53018 1
130 . 1 . 1 69 69 LEU N N 15 123.795 . . 1 . . . A . 69 LEU N . 53018 1
131 . 1 . 1 70 70 VAL H H 1 9.092 . . 1 . . . A . 70 VAL H . 53018 1
132 . 1 . 1 70 70 VAL N N 15 126.574 . . 1 . . . A . 70 VAL N . 53018 1
133 . 1 . 1 71 71 LEU H H 1 8.027 . . 1 . . . A . 71 LEU H . 53018 1
134 . 1 . 1 71 71 LEU N N 15 123.061 . . 1 . . . A . 71 LEU N . 53018 1
135 . 1 . 1 72 72 ARG H H 1 8.515 . . 1 . . . A . 72 ARG H . 53018 1
136 . 1 . 1 72 72 ARG N N 15 123.86 . . 1 . . . A . 72 ARG N . 53018 1
137 . 1 . 1 73 73 LEU H H 1 8.288 . . 1 . . . A . 73 LEU H . 53018 1
138 . 1 . 1 73 73 LEU N N 15 124.682 . . 1 . . . A . 73 LEU N . 53018 1
139 . 1 . 1 74 74 ARG H H 1 8.377 . . 1 . . . A . 74 ARG H . 53018 1
140 . 1 . 1 74 74 ARG N N 15 122.148 . . 1 . . . A . 74 ARG N . 53018 1
141 . 1 . 1 75 75 GLY H H 1 8.422 . . 1 . . . A . 75 GLY H . 53018 1
142 . 1 . 1 75 75 GLY N N 15 111.188 . . 1 . . . A . 75 GLY N . 53018 1
143 . 1 . 1 76 76 GLY H H 1 7.871 . . 1 . . . A . 76 GLY H . 53018 1
144 . 1 . 1 76 76 GLY N N 15 115.152 . . 1 . . . A . 76 GLY N . 53018 1
stop_
save_