NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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556097 |
2lq8   |
18298 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lq8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 177
_NOE_completeness_stats.Total_atom_count 2896
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1004
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 26.0
_NOE_completeness_stats.Constraint_unexpanded_count 1788
_NOE_completeness_stats.Constraint_count 1788
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2469
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 146
_NOE_completeness_stats.Constraint_intraresidue_count 437
_NOE_completeness_stats.Constraint_surplus_count 20
_NOE_completeness_stats.Constraint_observed_count 1185
_NOE_completeness_stats.Constraint_expected_count 2453
_NOE_completeness_stats.Constraint_matched_count 638
_NOE_completeness_stats.Constraint_unmatched_count 547
_NOE_completeness_stats.Constraint_exp_nonobs_count 1815
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 460 779 276 35.4 1.0 .
medium-range 218 440 108 24.5 -0.3 .
long-range 507 1234 254 20.6 -0.7 .
intermolecular 0 0 0 . . "no multimer"
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 26 12 0 0 11 0 1 0 0 0 . 0 46.2 46.2
shell 2.00 2.50 253 132 0 0 89 0 28 0 6 0 . 9 52.2 51.6
shell 2.50 3.00 430 141 0 0 50 0 60 0 19 0 . 12 32.8 40.2
shell 3.00 3.50 684 149 0 0 6 0 101 0 29 0 . 13 21.8 31.2
shell 3.50 4.00 1060 204 0 0 0 0 91 0 85 0 . 28 19.2 26.0
shell 4.00 4.50 1722 222 0 0 0 0 9 0 149 0 . 64 12.9 20.6
shell 4.50 5.00 2443 158 0 0 0 0 1 0 80 0 . 77 6.5 15.4
shell 5.00 5.50 2912 92 0 0 0 0 0 0 8 0 . 84 3.2 11.6
shell 5.50 6.00 3486 66 0 0 0 0 0 0 1 0 . 65 1.9 9.0
shell 6.00 6.50 3912 8 0 0 0 0 0 0 0 0 . 8 0.2 7.0
shell 6.50 7.00 4113 1 0 0 0 0 0 0 0 0 . 1 0.0 5.6
shell 7.00 7.50 4611 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 7.50 8.00 5019 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.00 8.50 5406 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.50 9.00 5847 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 41924 1185 0 0 156 0 291 0 377 0 . 361 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 1 GLY 3 0 3 0 0.0 -1.7 >sigma
1 2 ALA 3 2 14 0 0.0 -1.7 >sigma
1 3 MET 6 0 10 0 0.0 -1.7 >sigma
1 4 LYS 7 0 10 0 0.0 -1.7 >sigma
1 5 LYS 7 13 28 8 28.6 0.2 .
1 6 LYS 7 19 31 9 29.0 0.3 .
1 7 TRP 10 47 62 23 37.1 0.8 .
1 8 TYR 6 30 40 13 32.5 0.5 .
1 9 ILE 6 36 54 22 40.7 1.0 >sigma
1 10 VAL 5 28 43 15 34.9 0.6 .
1 11 LEU 7 19 39 9 23.1 -0.1 .
1 12 THR 4 15 34 10 29.4 0.3 .
1 13 MET 6 7 22 4 18.2 -0.5 .
1 14 SER 4 4 16 3 18.8 -0.4 .
1 15 GLY 3 8 14 5 35.7 0.7 .
1 16 TYR 6 21 42 11 26.2 0.1 .
1 17 GLU 5 12 37 9 24.3 -0.1 .
1 18 GLU 5 7 19 5 26.3 0.1 .
1 19 LYS 7 14 30 8 26.7 0.1 .
1 20 VAL 5 31 53 14 26.4 0.1 .
1 21 LYS 7 16 49 9 18.4 -0.5 .
1 22 GLU 5 11 17 5 29.4 0.3 .
1 23 ASN 6 25 33 11 33.3 0.5 .
1 24 ILE 6 11 51 5 9.8 -1.0 >sigma
1 25 GLU 5 6 19 5 26.3 0.1 .
1 26 LYS 7 8 20 5 25.0 -0.0 .
1 27 LYS 7 10 45 5 11.1 -0.9 .
1 28 VAL 5 13 43 7 16.3 -0.6 .
1 29 GLU 5 10 19 7 36.8 0.8 .
1 30 ALA 3 6 13 4 30.8 0.4 .
1 31 THR 4 5 25 4 16.0 -0.6 .
1 32 GLY 3 1 11 1 9.1 -1.1 >sigma
1 33 ILE 6 8 38 4 10.5 -1.0 .
1 34 LYS 7 3 12 0 0.0 -1.7 >sigma
1 35 ASN 6 8 12 1 8.3 -1.1 >sigma
1 36 LEU 7 12 43 6 14.0 -0.7 .
1 37 VAL 5 14 37 8 21.6 -0.2 .
1 38 GLY 3 13 19 8 42.1 1.1 >sigma
1 39 ARG 7 14 19 9 47.4 1.5 >sigma
1 40 ILE 6 23 54 12 22.2 -0.2 .
1 41 VAL 5 24 42 13 31.0 0.4 .
1 42 ILE 6 12 52 7 13.5 -0.8 .
1 43 PRO 5 18 53 8 15.1 -0.7 .
1 44 ILE 6 7 53 5 9.4 -1.0 >sigma
1 45 ARG 7 2 16 1 6.3 -1.3 >sigma
1 46 GLY 3 0 8 0 0.0 -1.7 >sigma
1 47 GLY 3 0 6 0 0.0 -1.7 >sigma
1 48 GLN 7 0 8 0 0.0 -1.7 >sigma
1 49 ARG 7 0 10 0 0.0 -1.7 >sigma
1 50 ARG 7 0 10 0 0.0 -1.7 >sigma
1 51 LYS 7 0 10 0 0.0 -1.7 >sigma
1 52 SER 4 0 8 0 0.0 -1.7 >sigma
1 53 GLU 5 0 12 0 0.0 -1.7 >sigma
1 54 LYS 7 11 51 3 5.9 -1.3 >sigma
1 55 LEU 7 11 35 6 17.1 -0.5 .
1 56 PHE 7 23 60 17 28.3 0.2 .
1 57 PRO 5 9 20 7 35.0 0.7 .
1 58 GLY 3 11 19 9 47.4 1.5 >sigma
1 59 TYR 6 29 45 19 42.2 1.1 >sigma
1 60 VAL 5 15 51 7 13.7 -0.8 .
1 61 PHE 7 28 72 16 22.2 -0.2 .
1 62 VAL 5 21 46 11 23.9 -0.1 .
1 63 GLU 5 29 35 13 37.1 0.8 .
1 64 MET 6 24 43 14 32.6 0.5 .
1 65 ILE 6 17 44 7 15.9 -0.6 .
1 66 MET 6 15 15 5 33.3 0.5 .
1 67 ASN 6 14 20 5 25.0 -0.0 .
1 68 ASP 4 8 11 3 27.3 0.1 .
1 69 GLU 5 9 14 8 57.1 2.1 >sigma
1 70 ALA 3 20 37 12 32.4 0.5 .
1 71 TYR 6 14 32 10 31.3 0.4 .
1 72 ASN 6 11 14 6 42.9 1.2 >sigma
1 73 PHE 7 17 27 7 25.9 0.0 .
1 74 VAL 5 19 32 11 34.4 0.6 .
1 75 ARG 7 11 31 8 25.8 0.0 .
1 76 SER 4 9 11 7 63.6 2.5 >sigma
1 77 VAL 5 17 46 8 17.4 -0.5 .
1 78 PRO 5 14 26 9 34.6 0.6 .
1 79 TYR 6 15 29 8 27.6 0.2 .
1 80 VAL 5 10 40 4 10.0 -1.0 >sigma
1 81 MET 6 7 20 1 5.0 -1.3 >sigma
1 82 GLY 3 5 19 2 10.5 -1.0 .
1 83 PHE 7 18 51 10 19.6 -0.4 .
1 84 VAL 5 20 31 12 38.7 0.9 .
1 85 SER 4 4 19 3 15.8 -0.6 .
1 86 SER 4 1 7 0 0.0 -1.7 >sigma
1 87 GLY 3 0 8 0 0.0 -1.7 >sigma
1 88 GLY 3 2 6 0 0.0 -1.7 >sigma
1 89 GLN 7 6 19 1 5.3 -1.3 >sigma
1 90 PRO 5 17 39 5 12.8 -0.8 .
1 91 VAL 5 4 19 3 15.8 -0.6 .
1 92 PRO 5 12 32 7 21.9 -0.2 .
1 93 VAL 5 17 39 11 28.2 0.2 .
1 94 LYS 7 5 20 3 15.0 -0.7 .
1 95 ASP 4 0 12 0 0.0 -1.7 >sigma
1 96 ARG 7 2 19 2 10.5 -1.0 .
1 97 GLU 5 16 31 10 32.3 0.5 .
1 98 MET 6 26 53 17 32.1 0.5 .
1 99 ARG 7 9 21 7 33.3 0.5 .
1 100 PRO 5 15 40 9 22.5 -0.2 .
1 101 ILE 6 39 66 23 34.8 0.6 .
1 102 LEU 7 36 59 19 32.2 0.5 .
1 103 ARG 7 10 38 6 15.8 -0.6 .
1 104 LEU 7 22 43 12 27.9 0.2 .
1 105 ALA 3 22 28 16 57.1 2.1 >sigma
1 106 GLY 3 8 11 6 54.5 1.9 >sigma
1 107 LEU 7 21 45 13 28.9 0.2 .
1 108 GLU 5 7 21 2 9.5 -1.0 >sigma
1 109 GLU 5 0 7 0 0.0 -1.7 >sigma
1 110 TYR 6 10 20 3 15.0 -0.7 .
1 111 GLU 5 3 10 2 20.0 -0.3 .
1 112 GLU 5 6 12 3 25.0 -0.0 .
1 113 LYS 7 13 11 3 27.3 0.1 .
1 114 LYS 7 4 10 1 10.0 -1.0 >sigma
1 115 LYS 7 6 12 2 16.7 -0.6 .
1 116 PRO 5 6 8 3 37.5 0.8 .
1 117 VAL 5 6 6 1 16.7 -0.6 .
1 118 LYS 7 4 11 2 18.2 -0.5 .
1 119 VAL 5 4 15 2 13.3 -0.8 .
1 120 GLU 5 1 9 1 11.1 -0.9 .
1 121 LEU 7 2 10 0 0.0 -1.7 >sigma
1 122 GLY 3 2 7 2 28.6 0.2 .
1 123 PHE 7 13 24 3 12.5 -0.8 .
1 124 LYS 7 11 14 3 21.4 -0.2 .
1 125 VAL 5 15 26 7 26.9 0.1 .
1 126 GLY 3 10 12 6 50.0 1.6 >sigma
1 127 ASP 4 13 17 6 35.3 0.7 .
1 128 MET 6 15 18 9 50.0 1.6 >sigma
1 129 VAL 5 25 45 11 24.4 -0.0 .
1 130 LYS 7 21 43 16 37.2 0.8 .
1 131 ILE 6 34 72 21 29.2 0.3 .
1 132 ILE 6 23 38 14 36.8 0.8 .
1 133 SER 4 24 24 11 45.8 1.4 >sigma
1 134 GLY 3 11 7 3 42.9 1.2 >sigma
1 135 PRO 5 18 32 10 31.3 0.4 .
1 136 PHE 7 31 57 18 31.6 0.4 .
1 137 GLU 5 21 26 11 42.3 1.1 >sigma
1 138 ASP 4 10 17 5 29.4 0.3 .
1 139 PHE 7 25 50 10 20.0 -0.3 .
1 140 ALA 3 24 18 10 55.6 2.0 >sigma
1 141 GLY 3 19 17 8 47.1 1.4 >sigma
1 142 VAL 5 18 30 12 40.0 1.0 .
1 143 ILE 6 27 65 16 24.6 -0.0 .
1 144 LYS 7 14 32 7 21.9 -0.2 .
1 145 GLU 5 14 30 4 13.3 -0.8 .
1 146 ILE 6 12 40 11 27.5 0.2 .
1 147 ASP 4 13 15 9 60.0 2.3 >sigma
1 148 PRO 5 8 13 6 46.2 1.4 >sigma
1 149 GLU 5 3 12 2 16.7 -0.6 .
1 150 ARG 7 3 18 3 16.7 -0.6 .
1 151 GLN 7 10 17 8 47.1 1.4 >sigma
1 152 GLU 5 12 19 8 42.1 1.1 >sigma
1 153 LEU 7 34 47 21 44.7 1.3 >sigma
1 154 LYS 7 25 29 9 31.0 0.4 .
1 155 VAL 5 18 45 8 17.8 -0.5 .
1 156 ASN 6 23 29 9 31.0 0.4 .
1 157 VAL 5 25 41 13 31.7 0.4 .
1 158 THR 4 14 18 5 27.8 0.2 .
1 159 ILE 6 20 48 6 12.5 -0.8 .
1 160 PHE 7 20 45 9 20.0 -0.3 .
1 161 GLY 3 5 9 4 44.4 1.3 >sigma
1 162 ARG 7 12 23 5 21.7 -0.2 .
1 163 GLU 5 6 16 4 25.0 -0.0 .
1 164 THR 4 14 20 5 25.0 -0.0 .
1 165 PRO 5 9 19 7 36.8 0.8 .
1 166 VAL 5 25 31 17 54.8 2.0 >sigma
1 167 VAL 5 11 13 6 46.2 1.4 >sigma
1 168 LEU 7 21 39 9 23.1 -0.1 .
1 169 HIS 6 22 20 14 70.0 3.0 >sigma
1 170 VAL 5 17 35 10 28.6 0.2 .
1 171 SER 4 10 19 8 42.1 1.1 >sigma
1 172 GLU 5 20 33 14 42.4 1.1 >sigma
1 173 VAL 5 23 51 14 27.5 0.2 .
1 174 GLU 5 14 31 7 22.6 -0.2 .
1 175 LYS 7 14 17 6 35.3 0.7 .
1 176 ILE 6 25 35 12 34.3 0.6 .
1 177 GLU 5 4 7 3 42.9 1.2 >sigma
stop_
save_
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