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 52140
_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
;
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 (HZ) attached to it.
;
_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' . . . 52140 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 . . 52140 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 8.835 . . 1 . . . A . 2 GLN H . 52140 1
2 . 1 . 1 2 2 GLN N N 15 122.892 . . 1 . . . A . 2 GLN N . 52140 1
3 . 1 . 1 3 3 ILE H H 1 8.201 . . 1 . . . A . 3 ILE H . 52140 1
4 . 1 . 1 3 3 ILE N N 15 115.063 . . 1 . . . A . 3 ILE N . 52140 1
5 . 1 . 1 4 4 PHE H H 1 8.522 . . 1 . . . A . 4 PHE H . 52140 1
6 . 1 . 1 4 4 PHE N N 15 118.607 . . 1 . . . A . 4 PHE N . 52140 1
7 . 1 . 1 5 5 VAL H H 1 9.201 . . 1 . . . A . 5 VAL H . 52140 1
8 . 1 . 1 5 5 VAL N N 15 121.285 . . 1 . . . A . 5 VAL N . 52140 1
9 . 1 . 1 6 6 LYS H H 1 8.888 . . 1 . . . A . 6 LYS H . 52140 1
10 . 1 . 1 6 6 LYS N N 15 128.085 . . 1 . . . A . 6 LYS N . 52140 1
11 . 1 . 1 7 7 THR H H 1 8.657 . . 1 . . . A . 7 THR H . 52140 1
12 . 1 . 1 7 7 THR N N 15 115.551 . . 1 . . . A . 7 THR N . 52140 1
13 . 1 . 1 8 8 LEU H H 1 9.052 . . 1 . . . A . 8 LEU H . 52140 1
14 . 1 . 1 8 8 LEU N N 15 121.343 . . 1 . . . A . 8 LEU N . 52140 1
15 . 1 . 1 9 9 THR H H 1 7.548 . . 1 . . . A . 9 THR H . 52140 1
16 . 1 . 1 9 9 THR N N 15 105.909 . . 1 . . . A . 9 THR N . 52140 1
17 . 1 . 1 10 10 GLY H H 1 7.746 . . 1 . . . A . 10 GLY H . 52140 1
18 . 1 . 1 10 10 GLY N N 15 109.3 . . 1 . . . A . 10 GLY N . 52140 1
19 . 1 . 1 11 11 LYS H H 1 7.183 . . 1 . . . A . 11 LYS H . 52140 1
20 . 1 . 1 11 11 LYS N N 15 121.983 . . 1 . . . A . 11 LYS N . 52140 1
21 . 1 . 1 12 12 THR H H 1 8.565 . . 1 . . . A . 12 THR H . 52140 1
22 . 1 . 1 12 12 THR N N 15 120.693 . . 1 . . . A . 12 THR N . 52140 1
23 . 1 . 1 13 13 ILE H H 1 9.475 . . 1 . . . A . 13 ILE H . 52140 1
24 . 1 . 1 13 13 ILE N N 15 127.761 . . 1 . . . A . 13 ILE N . 52140 1
25 . 1 . 1 14 14 THR H H 1 8.662 . . 1 . . . A . 14 THR H . 52140 1
26 . 1 . 1 14 14 THR N N 15 121.662 . . 1 . . . A . 14 THR N . 52140 1
27 . 1 . 1 15 15 LEU H H 1 8.654 . . 1 . . . A . 15 LEU H . 52140 1
28 . 1 . 1 15 15 LEU N N 15 125.223 . . 1 . . . A . 15 LEU N . 52140 1
29 . 1 . 1 16 16 GLU H H 1 8.036 . . 1 . . . A . 16 GLU H . 52140 1
30 . 1 . 1 16 16 GLU N N 15 122.515 . . 1 . . . A . 16 GLU N . 52140 1
31 . 1 . 1 17 17 VAL H H 1 8.842 . . 1 . . . A . 17 VAL H . 52140 1
32 . 1 . 1 17 17 VAL N N 15 117.588 . . 1 . . . A . 17 VAL N . 52140 1
33 . 1 . 1 18 18 GLU H H 1 8.56 . . 1 . . . A . 18 GLU H . 52140 1
34 . 1 . 1 18 18 GLU N N 15 119.318 . . 1 . . . A . 18 GLU N . 52140 1
35 . 1 . 1 20 20 SER H H 1 6.933 . . 1 . . . A . 20 SER H . 52140 1
36 . 1 . 1 20 20 SER N N 15 103.433 . . 1 . . . A . 20 SER N . 52140 1
37 . 1 . 1 21 21 ASP H H 1 7.959 . . 1 . . . A . 21 ASP H . 52140 1
38 . 1 . 1 21 21 ASP N N 15 124.006 . . 1 . . . A . 21 ASP N . 52140 1
39 . 1 . 1 22 22 THR H H 1 7.804 . . 1 . . . A . 22 THR H . 52140 1
40 . 1 . 1 22 22 THR N N 15 109.099 . . 1 . . . A . 22 THR N . 52140 1
41 . 1 . 1 23 23 ILE H H 1 8.426 . . 1 . . . A . 23 ILE H . 52140 1
42 . 1 . 1 23 23 ILE N N 15 121.287 . . 1 . . . A . 23 ILE N . 52140 1
43 . 1 . 1 25 25 ASN H H 1 7.843 . . 1 . . . A . 25 ASN H . 52140 1
44 . 1 . 1 25 25 ASN N N 15 121.549 . . 1 . . . A . 25 ASN N . 52140 1
45 . 1 . 1 26 26 VAL H H 1 8.028 . . 1 . . . A . 26 VAL H . 52140 1
46 . 1 . 1 26 26 VAL N N 15 122.312 . . 1 . . . A . 26 VAL N . 52140 1
47 . 1 . 1 27 27 LYS H H 1 8.474 . . 1 . . . A . 27 LYS H . 52140 1
48 . 1 . 1 27 27 LYS N N 15 119.026 . . 1 . . . A . 27 LYS N . 52140 1
49 . 1 . 1 28 28 ALA H H 1 7.88 . . 1 . . . A . 28 ALA H . 52140 1
50 . 1 . 1 28 28 ALA N N 15 123.538 . . 1 . . . A . 28 ALA N . 52140 1
51 . 1 . 1 29 29 LYS H H 1 7.772 . . 1 . . . A . 29 LYS H . 52140 1
52 . 1 . 1 29 29 LYS N N 15 120.317 . . 1 . . . A . 29 LYS N . 52140 1
53 . 1 . 1 30 30 ILE H H 1 8.201 . . 1 . . . A . 30 ILE H . 52140 1
54 . 1 . 1 30 30 ILE N N 15 121.456 . . 1 . . . A . 30 ILE N . 52140 1
55 . 1 . 1 31 31 GLN H H 1 8.468 . . 1 . . . A . 31 GLN H . 52140 1
56 . 1 . 1 31 31 GLN N N 15 123.654 . . 1 . . . A . 31 GLN N . 52140 1
57 . 1 . 1 32 32 ASP H H 1 7.935 . . 1 . . . A . 32 ASP H . 52140 1
58 . 1 . 1 32 32 ASP N N 15 119.797 . . 1 . . . A . 32 ASP N . 52140 1
59 . 1 . 1 33 33 LYS H H 1 7.336 . . 1 . . . A . 33 LYS H . 52140 1
60 . 1 . 1 33 33 LYS N N 15 115.524 . . 1 . . . A . 33 LYS N . 52140 1
61 . 1 . 1 34 34 GLU H H 1 8.643 . . 1 . . . A . 34 GLU H . 52140 1
62 . 1 . 1 34 34 GLU N N 15 114.375 . . 1 . . . A . 34 GLU N . 52140 1
63 . 1 . 1 35 35 GLY H H 1 8.413 . . 1 . . . A . 35 GLY H . 52140 1
64 . 1 . 1 35 35 GLY N N 15 108.955 . . 1 . . . A . 35 GLY N . 52140 1
65 . 1 . 1 36 36 ILE H H 1 6.058 . . 1 . . . A . 36 ILE H . 52140 1
66 . 1 . 1 36 36 ILE N N 15 120.41 . . 1 . . . A . 36 ILE N . 52140 1
67 . 1 . 1 39 39 ASP H H 1 8.443 . . 1 . . . A . 39 ASP H . 52140 1
68 . 1 . 1 39 39 ASP N N 15 113.675 . . 1 . . . A . 39 ASP N . 52140 1
69 . 1 . 1 40 40 GLN H H 1 7.727 . . 1 . . . A . 40 GLN H . 52140 1
70 . 1 . 1 40 40 GLN N N 15 116.927 . . 1 . . . A . 40 GLN N . 52140 1
71 . 1 . 1 41 41 GLN H H 1 7.397 . . 1 . . . A . 41 GLN H . 52140 1
72 . 1 . 1 41 41 GLN N N 15 118.123 . . 1 . . . A . 41 GLN N . 52140 1
73 . 1 . 1 42 42 ARG H H 1 8.423 . . 1 . . . A . 42 ARG H . 52140 1
74 . 1 . 1 42 42 ARG N N 15 123.227 . . 1 . . . A . 42 ARG N . 52140 1
75 . 1 . 1 43 43 LEU H H 1 8.734 . . 1 . . . A . 43 LEU H . 52140 1
76 . 1 . 1 43 43 LEU N N 15 124.524 . . 1 . . . A . 43 LEU N . 52140 1
77 . 1 . 1 44 44 ILE H H 1 9.045 . . 1 . . . A . 44 ILE H . 52140 1
78 . 1 . 1 44 44 ILE N N 15 122.435 . . 1 . . . A . 44 ILE N . 52140 1
79 . 1 . 1 45 45 PHE H H 1 8.756 . . 1 . . . A . 45 PHE H . 52140 1
80 . 1 . 1 45 45 PHE N N 15 124.919 . . 1 . . . A . 45 PHE N . 52140 1
81 . 1 . 1 46 46 ALA H H 1 8.932 . . 1 . . . A . 46 ALA H . 52140 1
82 . 1 . 1 46 46 ALA N N 15 133.086 . . 1 . . . A . 46 ALA N . 52140 1
83 . 1 . 1 47 47 GLY H H 1 8.013 . . 1 . . . A . 47 GLY H . 52140 1
84 . 1 . 1 47 47 GLY N N 15 102.436 . . 1 . . . A . 47 GLY N . 52140 1
85 . 1 . 1 48 48 LYS H H 1 7.876 . . 1 . . . A . 48 LYS H . 52140 1
86 . 1 . 1 48 48 LYS N N 15 122.137 . . 1 . . . A . 48 LYS N . 52140 1
87 . 1 . 1 49 49 GLN H H 1 8.574 . . 1 . . . A . 49 GLN H . 52140 1
88 . 1 . 1 49 49 GLN N N 15 123.314 . . 1 . . . A . 49 GLN N . 52140 1
89 . 1 . 1 50 50 LEU H H 1 8.486 . . 1 . . . A . 50 LEU H . 52140 1
90 . 1 . 1 50 50 LEU N N 15 125.778 . . 1 . . . A . 50 LEU N . 52140 1
91 . 1 . 1 51 51 GLU H H 1 8.308 . . 1 . . . A . 51 GLU H . 52140 1
92 . 1 . 1 51 51 GLU N N 15 123.154 . . 1 . . . A . 51 GLU N . 52140 1
93 . 1 . 1 52 52 ASP H H 1 8.088 . . 1 . . . A . 52 ASP H . 52140 1
94 . 1 . 1 52 52 ASP N N 15 120.475 . . 1 . . . A . 52 ASP N . 52140 1
95 . 1 . 1 54 54 ARG H H 1 7.375 . . 1 . . . A . 54 ARG H . 52140 1
96 . 1 . 1 54 54 ARG N N 15 119.436 . . 1 . . . A . 54 ARG N . 52140 1
97 . 1 . 1 55 55 THR H H 1 8.746 . . 1 . . . A . 55 THR H . 52140 1
98 . 1 . 1 55 55 THR N N 15 108.885 . . 1 . . . A . 55 THR N . 52140 1
99 . 1 . 1 56 56 LEU H H 1 8.06 . . 1 . . . A . 56 LEU H . 52140 1
100 . 1 . 1 56 56 LEU N N 15 118.055 . . 1 . . . A . 56 LEU N . 52140 1
101 . 1 . 1 57 57 SER H H 1 8.389 . . 1 . . . A . 57 SER H . 52140 1
102 . 1 . 1 57 57 SER N N 15 113.54 . . 1 . . . A . 57 SER N . 52140 1
103 . 1 . 1 58 58 ASP H H 1 7.848 . . 1 . . . A . 58 ASP H . 52140 1
104 . 1 . 1 58 58 ASP N N 15 124.598 . . 1 . . . A . 58 ASP N . 52140 1
105 . 1 . 1 59 59 TYR H H 1 7.169 . . 1 . . . A . 59 TYR H . 52140 1
106 . 1 . 1 59 59 TYR N N 15 115.822 . . 1 . . . A . 59 TYR N . 52140 1
107 . 1 . 1 60 60 ASN H H 1 8.065 . . 1 . . . A . 60 ASN H . 52140 1
108 . 1 . 1 60 60 ASN N N 15 115.951 . . 1 . . . A . 60 ASN N . 52140 1
109 . 1 . 1 61 61 ILE H H 1 7.15 . . 1 . . . A . 61 ILE H . 52140 1
110 . 1 . 1 61 61 ILE N N 15 118.964 . . 1 . . . A . 61 ILE N . 52140 1
111 . 1 . 1 62 62 GLN H H 1 7.53 . . 1 . . . A . 62 GLN H . 52140 1
112 . 1 . 1 62 62 GLN N N 15 125.068 . . 1 . . . A . 62 GLN N . 52140 1
113 . 1 . 1 63 63 LYS H H 1 8.344 . . 1 . . . A . 63 LYS H . 52140 1
114 . 1 . 1 63 63 LYS HZ H 1 7.824 . . 1 . . . A . 63 LYS HZ . 52140 1
115 . 1 . 1 63 63 LYS N N 15 120.985 . . 1 . . . A . 63 LYS N . 52140 1
116 . 1 . 1 63 63 LYS NZ N 15 120.767 . . 1 . . . A . 63 LYS NZ . 52140 1
117 . 1 . 1 64 64 GLU H H 1 9.174 . . 1 . . . A . 64 GLU H . 52140 1
118 . 1 . 1 64 64 GLU N N 15 114.425 . . 1 . . . A . 64 GLU N . 52140 1
119 . 1 . 1 65 65 SER H H 1 7.593 . . 1 . . . A . 65 SER H . 52140 1
120 . 1 . 1 65 65 SER N N 15 114.987 . . 1 . . . A . 65 SER N . 52140 1
121 . 1 . 1 66 66 THR H H 1 8.621 . . 1 . . . A . 66 THR H . 52140 1
122 . 1 . 1 66 66 THR N N 15 117.486 . . 1 . . . A . 66 THR N . 52140 1
123 . 1 . 1 67 67 LEU H H 1 9.325 . . 1 . . . A . 67 LEU H . 52140 1
124 . 1 . 1 67 67 LEU N N 15 127.876 . . 1 . . . A . 67 LEU N . 52140 1
125 . 1 . 1 68 68 HIS H H 1 9.134 . . 1 . . . A . 68 HIS H . 52140 1
126 . 1 . 1 68 68 HIS N N 15 119.688 . . 1 . . . A . 68 HIS N . 52140 1
127 . 1 . 1 69 69 LEU H H 1 8.181 . . 1 . . . A . 69 LEU H . 52140 1
128 . 1 . 1 69 69 LEU N N 15 123.785 . . 1 . . . A . 69 LEU N . 52140 1
129 . 1 . 1 70 70 VAL H H 1 9.096 . . 1 . . . A . 70 VAL H . 52140 1
130 . 1 . 1 70 70 VAL N N 15 126.759 . . 1 . . . A . 70 VAL N . 52140 1
131 . 1 . 1 71 71 LEU H H 1 8.015 . . 1 . . . A . 71 LEU H . 52140 1
132 . 1 . 1 71 71 LEU N N 15 123.121 . . 1 . . . A . 71 LEU N . 52140 1
133 . 1 . 1 72 72 ARG H H 1 8.513 . . 1 . . . A . 72 ARG H . 52140 1
134 . 1 . 1 72 72 ARG N N 15 123.826 . . 1 . . . A . 72 ARG N . 52140 1
135 . 1 . 1 73 73 LEU H H 1 8.344 . . 1 . . . A . 73 LEU H . 52140 1
136 . 1 . 1 73 73 LEU N N 15 124.743 . . 1 . . . A . 73 LEU N . 52140 1
137 . 1 . 1 74 74 ARG H H 1 8.383 . . 1 . . . A . 74 ARG H . 52140 1
138 . 1 . 1 74 74 ARG N N 15 121.94 . . 1 . . . A . 74 ARG N . 52140 1
139 . 1 . 1 75 75 GLY H H 1 8.457 . . 1 . . . A . 75 GLY H . 52140 1
140 . 1 . 1 75 75 GLY N N 15 110.852 . . 1 . . . A . 75 GLY N . 52140 1
141 . 1 . 1 76 76 GLY H H 1 8.134 . . 1 . . . A . 76 GLY H . 52140 1
142 . 1 . 1 76 76 GLY N N 15 109.363 . . 1 . . . A . 76 GLY N . 52140 1
143 . 1 . 1 77 77 ASP H H 1 7.884 . . 1 . . . A . 77 ASP H . 52140 1
144 . 1 . 1 77 77 ASP N N 15 125.732 . . 1 . . . A . 77 ASP N . 52140 1
stop_
save_