NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
370977 |
1c3t   |
4663 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1c3t
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 76
_NOE_completeness_stats.Total_atom_count 1232
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 434
_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 69.2
_NOE_completeness_stats.Constraint_unexpanded_count 2502
_NOE_completeness_stats.Constraint_count 4393
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1499
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 84
_NOE_completeness_stats.Constraint_intraresidue_count 373
_NOE_completeness_stats.Constraint_surplus_count 892
_NOE_completeness_stats.Constraint_observed_count 3044
_NOE_completeness_stats.Constraint_expected_count 1089
_NOE_completeness_stats.Constraint_matched_count 754
_NOE_completeness_stats.Constraint_unmatched_count 2290
_NOE_completeness_stats.Constraint_exp_nonobs_count 335
_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 732 305 261 85.6 0.7 .
medium-range 701 200 155 77.5 0.2 .
long-range 1611 584 338 57.9 -1.0 .
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 7 5 0 3 1 0 0 0 1 0 . 0 71.4 71.4
shell 2.00 2.50 107 84 0 35 19 0 0 0 26 0 . 4 78.5 78.1
shell 2.50 3.00 191 149 0 10 51 0 0 0 80 0 . 8 78.0 78.0
shell 3.00 3.50 303 205 0 9 24 0 0 0 143 0 . 29 67.7 72.9
shell 3.50 4.00 481 311 0 8 19 0 0 0 187 0 . 97 64.7 69.2
shell 4.00 4.50 810 427 0 0 11 0 0 0 169 0 . 247 52.7 62.2
shell 4.50 5.00 1088 411 0 0 8 0 0 0 139 0 . 264 37.8 53.3
shell 5.00 5.50 1302 322 0 0 6 0 0 0 93 0 . 223 24.7 44.6
shell 5.50 6.00 1485 255 0 0 1 0 0 0 76 0 . 178 17.2 37.6
shell 6.00 6.50 1649 202 0 0 1 0 0 0 49 0 . 152 12.2 31.9
shell 6.50 7.00 1832 159 0 0 3 0 0 0 27 0 . 129 8.7 27.3
shell 7.00 7.50 1906 86 0 0 1 0 0 0 13 0 . 72 4.5 23.4
shell 7.50 8.00 2137 69 0 0 1 0 0 0 10 0 . 58 3.2 20.2
shell 8.00 8.50 2218 49 0 0 2 0 0 0 11 0 . 36 2.2 17.6
shell 8.50 9.00 2365 33 0 0 1 0 0 0 5 0 . 27 1.4 15.5
sums . . 17881 2767 0 65 149 0 0 0 1,029 0 . 1,524 . .
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 MET 6 82 30 24 80.0 0.5 .
1 2 GLN 7 68 28 19 67.9 -0.4 .
1 3 LEU 7 138 56 32 57.1 -1.1 >sigma
1 4 PHE 7 95 38 34 89.5 1.1 >sigma
1 5 VAL 5 92 49 22 44.9 -1.9 >sigma
1 6 LYS 7 92 33 27 81.8 0.6 .
1 7 THR 4 65 25 14 56.0 -1.2 >sigma
1 8 LEU 7 45 18 11 61.1 -0.8 .
1 9 THR 4 26 12 9 75.0 0.1 .
1 10 GLY 3 30 8 5 62.5 -0.7 .
1 11 LYS 7 54 9 9 100.0 1.8 >sigma
1 12 THR 4 52 19 17 89.5 1.1 >sigma
1 13 LEU 7 102 31 16 51.6 -1.5 >sigma
1 14 THR 4 74 23 21 91.3 1.2 >sigma
1 15 VAL 5 108 36 20 55.6 -1.2 >sigma
1 16 GLU 5 63 14 11 78.6 0.4 .
1 17 LEU 7 108 48 28 58.3 -1.0 >sigma
1 18 GLU 5 61 21 18 85.7 0.8 .
1 19 PRO 5 100 26 23 88.5 1.0 >sigma
1 20 SER 4 52 11 10 90.9 1.2 >sigma
1 21 ASP 4 103 21 16 76.2 0.2 .
1 22 THR 4 66 24 14 58.3 -1.0 >sigma
1 23 VAL 5 143 54 39 72.2 -0.1 .
1 24 GLU 5 55 18 14 77.8 0.3 .
1 25 ASN 6 80 19 15 78.9 0.4 .
1 26 LEU 7 150 61 27 44.3 -2.0 >sigma
1 27 LYS 7 154 71 38 53.5 -1.3 >sigma
1 28 ALA 3 64 17 14 82.4 0.6 .
1 29 LYS 7 112 37 25 67.6 -0.4 .
1 30 ILE 6 160 65 36 55.4 -1.2 >sigma
1 31 GLN 7 122 32 31 96.9 1.6 >sigma
1 32 ASP 4 40 13 10 76.9 0.2 .
1 33 LYS 7 78 26 16 61.5 -0.8 .
1 34 GLU 5 70 30 25 83.3 0.7 .
1 35 GLY 3 32 12 12 100.0 1.8 >sigma
1 36 ILE 6 125 44 35 79.5 0.4 .
1 37 PRO 5 90 27 24 88.9 1.1 >sigma
1 38 PRO 5 92 40 30 75.0 0.1 .
1 39 ASP 4 46 15 12 80.0 0.5 .
1 40 GLN 7 89 32 25 78.1 0.3 .
1 41 GLN 7 131 66 44 66.7 -0.5 .
1 42 ARG 7 82 34 21 61.8 -0.8 .
1 43 LEU 7 136 65 28 43.1 -2.1 >sigma
1 44 ILE 6 102 43 28 65.1 -0.6 .
1 45 PHE 7 134 50 43 86.0 0.9 .
1 46 ALA 3 38 10 10 100.0 1.8 >sigma
1 47 GLY 3 29 10 9 90.0 1.1 >sigma
1 48 LYS 7 67 20 17 85.0 0.8 .
1 49 GLN 7 54 21 12 57.1 -1.1 >sigma
1 50 LEU 7 164 62 42 67.7 -0.4 .
1 51 GLU 5 47 14 12 85.7 0.8 .
1 52 ASP 4 59 10 10 100.0 1.8 >sigma
1 53 GLY 3 26 10 5 50.0 -1.6 >sigma
1 54 ARG 7 67 24 17 70.8 -0.2 .
1 55 THR 4 64 25 15 60.0 -0.9 .
1 56 LEU 7 174 56 35 62.5 -0.7 .
1 57 SER 4 69 21 16 76.2 0.2 .
1 58 ASP 4 45 15 13 86.7 0.9 .
1 59 TYR 6 125 43 40 93.0 1.3 >sigma
1 60 ASN 6 30 8 5 62.5 -0.7 .
1 61 LEU 7 141 53 38 71.7 -0.1 .
1 62 GLN 7 38 9 8 88.9 1.1 >sigma
1 63 LYS 7 57 19 14 73.7 0.0 .
1 64 GLU 5 59 25 19 76.0 0.2 .
1 65 SER 4 58 23 18 78.3 0.3 .
1 66 THR 4 75 19 17 89.5 1.1 >sigma
1 67 ILE 6 123 60 38 63.3 -0.7 .
1 68 HIS 6 68 24 18 75.0 0.1 .
1 69 LEU 7 144 55 23 41.8 -2.1 >sigma
1 70 VAL 5 98 31 24 77.4 0.3 .
1 71 LEU 7 61 15 9 60.0 -0.9 .
1 72 ARG 7 77 17 12 70.6 -0.2 .
1 73 LEU 7 37 7 6 85.7 0.8 .
1 74 ARG 7 14 10 7 70.0 -0.2 .
1 75 GLY 3 11 8 5 62.5 -0.7 .
1 76 GLY 3 6 3 2 66.7 -0.5 .
stop_
save_
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