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 |
|
|
492835 |
2kcw   |
16098 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kcw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 147
_NOE_completeness_stats.Total_atom_count 2292
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 801
_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 51.5
_NOE_completeness_stats.Constraint_unexpanded_count 2280
_NOE_completeness_stats.Constraint_count 3028
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2641
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 284
_NOE_completeness_stats.Constraint_surplus_count 391
_NOE_completeness_stats.Constraint_observed_count 2353
_NOE_completeness_stats.Constraint_expected_count 2373
_NOE_completeness_stats.Constraint_matched_count 1222
_NOE_completeness_stats.Constraint_unmatched_count 1131
_NOE_completeness_stats.Constraint_exp_nonobs_count 1151
_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 736 634 428 67.5 0.9 .
medium-range 614 565 296 52.4 -0.1 .
long-range 1003 1174 498 42.4 -0.8 .
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 8 7 0 0 0 5 0 0 1 1 . 0 87.5 87.5
shell 2.00 2.50 288 225 0 0 0 74 21 54 21 16 . 39 78.1 78.4
shell 2.50 3.00 496 346 0 0 0 71 61 71 45 29 . 69 69.8 73.0
shell 3.00 3.50 579 274 0 0 0 2 46 35 50 36 . 105 47.3 62.1
shell 3.50 4.00 1002 370 0 0 0 0 36 28 73 39 . 194 36.9 51.5
shell 4.00 4.50 1543 379 0 0 0 0 3 10 40 42 . 284 24.6 40.9
shell 4.50 5.00 2192 291 0 0 0 0 0 2 19 19 . 251 13.3 31.0
shell 5.00 5.50 2437 161 0 0 0 0 1 2 3 18 . 137 6.6 24.0
shell 5.50 6.00 2850 79 0 0 0 0 0 0 0 1 . 78 2.8 18.7
shell 6.00 6.50 3098 37 0 0 0 0 0 1 1 2 . 33 1.2 15.0
shell 6.50 7.00 3517 19 0 0 0 0 0 0 0 1 . 18 0.5 12.1
shell 7.00 7.50 3709 13 0 0 0 0 0 0 1 0 . 12 0.4 10.1
shell 7.50 8.00 4246 11 0 0 0 0 0 0 0 2 . 9 0.3 8.5
shell 8.00 8.50 4455 3 0 0 0 0 0 0 0 2 . 1 0.1 7.3
shell 8.50 9.00 4726 5 0 0 0 0 0 0 1 0 . 4 0.1 6.3
sums . . 35146 2220 0 0 0 152 168 203 255 208 . 1,234 . .
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 16 24 12 50.0 -0.3 .
1 2 VAL 5 17 17 7 41.2 -0.8 .
1 3 ILE 6 30 42 20 47.6 -0.4 .
1 4 SER 4 23 14 10 71.4 1.2 >sigma
1 5 ILE 6 37 53 22 41.5 -0.8 .
1 6 ARG 7 26 44 17 38.6 -1.0 >sigma
1 7 ARG 7 20 32 11 34.4 -1.3 >sigma
1 8 SER 4 27 26 15 57.7 0.3 .
1 9 ARG 7 17 25 9 36.0 -1.2 >sigma
1 10 HIS 6 5 9 3 33.3 -1.4 >sigma
1 11 GLU 5 14 15 8 53.3 -0.0 .
1 12 GLU 5 27 36 13 36.1 -1.2 >sigma
1 13 GLY 3 34 21 14 66.7 0.8 .
1 14 GLU 5 22 22 11 50.0 -0.3 .
1 15 GLU 5 23 28 9 32.1 -1.4 >sigma
1 16 LEU 7 55 72 29 40.3 -0.9 .
1 17 VAL 5 50 54 30 55.6 0.1 .
1 18 ALA 3 32 20 13 65.0 0.7 .
1 19 ILE 6 51 58 31 53.4 -0.0 .
1 20 TRP 10 38 77 27 35.1 -1.2 >sigma
1 21 CYS 4 16 22 13 59.1 0.3 .
1 22 ARG 7 26 26 15 57.7 0.3 .
1 23 SER 4 13 25 8 32.0 -1.4 >sigma
1 24 VAL 5 20 47 14 29.8 -1.6 >sigma
1 25 ASP 4 14 16 9 56.3 0.2 .
1 26 ALA 3 16 18 12 66.7 0.8 .
1 27 THR 4 14 25 8 32.0 -1.4 >sigma
1 28 HIS 6 9 28 4 14.3 -2.6 >sigma
1 29 ASP 4 8 11 7 63.6 0.6 .
1 30 PHE 7 27 27 11 40.7 -0.9 .
1 31 LEU 7 37 42 18 42.9 -0.7 .
1 32 SER 4 26 14 10 71.4 1.2 >sigma
1 33 ALA 3 24 14 8 57.1 0.2 .
1 34 GLU 5 23 15 9 60.0 0.4 .
1 35 TYR 6 46 50 24 48.0 -0.4 .
1 36 ARG 7 48 40 20 50.0 -0.3 .
1 37 THR 4 35 19 14 73.7 1.3 >sigma
1 38 GLU 5 30 19 14 73.7 1.3 >sigma
1 39 LEU 7 44 46 25 54.3 0.0 .
1 40 GLU 5 35 33 16 48.5 -0.4 .
1 41 ASP 4 34 16 11 68.8 1.0 .
1 42 LEU 7 36 31 17 54.8 0.1 .
1 43 VAL 5 61 51 33 64.7 0.7 .
1 44 ARG 7 43 33 20 60.6 0.4 .
1 45 SER 4 27 14 11 78.6 1.6 >sigma
1 46 PHE 7 28 37 18 48.6 -0.3 .
1 47 LEU 7 42 70 28 40.0 -0.9 .
1 48 PRO 5 27 33 16 48.5 -0.4 .
1 49 GLU 5 17 13 10 76.9 1.5 >sigma
1 50 ALA 3 32 22 15 68.2 0.9 .
1 51 PRO 5 16 14 6 42.9 -0.7 .
1 52 LEU 7 38 57 22 38.6 -1.0 >sigma
1 53 TRP 10 48 53 27 50.9 -0.2 .
1 54 VAL 5 60 57 32 56.1 0.2 .
1 55 ALA 3 31 37 18 48.6 -0.3 .
1 56 VAL 5 59 48 31 64.6 0.7 .
1 57 ASN 6 38 35 20 57.1 0.2 .
1 58 GLU 5 15 19 10 52.6 -0.1 .
1 59 ARG 7 22 21 12 57.1 0.2 .
1 60 ASP 4 20 12 10 83.3 1.9 >sigma
1 61 GLN 7 29 30 15 50.0 -0.3 .
1 62 PRO 5 32 41 18 43.9 -0.7 .
1 63 VAL 5 40 51 23 45.1 -0.6 .
1 64 GLY 3 36 30 19 63.3 0.6 .
1 65 PHE 7 36 73 27 37.0 -1.1 >sigma
1 66 MET 6 57 59 37 62.7 0.6 .
1 67 LEU 7 46 41 24 58.5 0.3 .
1 68 LEU 7 68 56 30 53.6 -0.0 .
1 69 SER 4 27 10 6 60.0 0.4 .
1 70 GLY 3 7 7 3 42.9 -0.7 .
1 71 GLN 7 40 30 21 70.0 1.1 >sigma
1 72 HIS 6 28 14 10 71.4 1.2 >sigma
1 73 MET 6 53 54 28 51.9 -0.1 .
1 74 ASP 4 26 20 14 70.0 1.1 >sigma
1 75 ALA 3 27 23 17 73.9 1.3 >sigma
1 76 LEU 7 52 47 17 36.2 -1.2 >sigma
1 77 PHE 7 31 47 15 31.9 -1.4 >sigma
1 78 ILE 6 36 64 22 34.4 -1.3 >sigma
1 79 ASP 4 30 33 21 63.6 0.6 .
1 80 PRO 5 22 33 19 57.6 0.2 .
1 81 ASP 4 16 12 10 83.3 1.9 >sigma
1 82 VAL 5 35 38 17 44.7 -0.6 .
1 83 ARG 7 17 40 8 20.0 -2.2 >sigma
1 84 GLY 3 0 9 0 0.0 -3.6 >sigma
1 85 CYS 4 7 17 3 17.6 -2.4 >sigma
1 86 GLY 3 3 11 3 27.3 -1.8 >sigma
1 87 VAL 5 41 58 24 41.4 -0.8 .
1 88 GLY 3 18 26 11 42.3 -0.8 .
1 89 ARG 7 35 36 16 44.4 -0.6 .
1 90 VAL 5 46 43 23 53.5 -0.0 .
1 91 LEU 7 76 75 40 53.3 -0.0 .
1 92 VAL 5 62 50 29 58.0 0.3 .
1 93 GLU 5 41 26 19 73.1 1.3 >sigma
1 94 HIS 6 35 35 18 51.4 -0.2 .
1 95 ALA 3 58 37 24 64.9 0.7 .
1 96 LEU 7 59 46 31 67.4 0.9 .
1 97 SER 4 29 13 10 76.9 1.5 >sigma
1 98 MET 6 43 29 21 72.4 1.2 >sigma
1 99 ALA 3 45 29 21 72.4 1.2 >sigma
1 100 PRO 5 27 19 15 78.9 1.7 >sigma
1 101 GLU 5 22 18 12 66.7 0.8 .
1 102 LEU 7 63 66 33 50.0 -0.3 .
1 103 THR 4 35 26 19 73.1 1.3 >sigma
1 104 THR 4 40 36 23 63.9 0.7 .
1 105 ASN 6 27 28 17 60.7 0.5 .
1 106 VAL 5 45 41 24 58.5 0.3 .
1 107 ASN 6 22 25 11 44.0 -0.7 .
1 108 GLU 5 33 32 16 50.0 -0.3 .
1 109 GLN 7 27 38 13 34.2 -1.3 >sigma
1 110 ASN 6 26 34 12 35.3 -1.2 >sigma
1 111 GLU 5 18 18 12 66.7 0.8 .
1 112 GLN 7 22 29 13 44.8 -0.6 .
1 113 ALA 3 33 28 17 60.7 0.5 .
1 114 VAL 5 43 43 23 53.5 -0.0 .
1 115 GLY 3 28 15 12 80.0 1.7 >sigma
1 116 PHE 7 31 37 17 45.9 -0.5 .
1 117 TYR 6 49 49 28 57.1 0.2 .
1 118 LYS 7 39 29 15 51.7 -0.1 .
1 119 LYS 7 30 14 8 57.1 0.2 .
1 120 VAL 5 53 42 26 61.9 0.5 .
1 121 GLY 3 24 17 10 58.8 0.3 .
1 122 PHE 7 62 68 35 51.5 -0.2 .
1 123 LYS 7 37 34 18 52.9 -0.1 .
1 124 VAL 5 37 40 18 45.0 -0.6 .
1 125 THR 4 37 17 13 76.5 1.5 >sigma
1 126 GLY 3 24 11 10 90.9 2.5 >sigma
1 127 ARG 7 20 24 10 41.7 -0.8 .
1 128 SER 4 21 23 12 52.2 -0.1 .
1 129 GLU 5 12 13 8 61.5 0.5 .
1 130 VAL 5 37 37 21 56.8 0.2 .
1 131 ASP 4 24 26 14 53.8 0.0 .
1 132 ASP 4 17 17 11 64.7 0.7 .
1 133 LEU 7 25 25 13 52.0 -0.1 .
1 134 GLY 3 22 15 10 66.7 0.8 .
1 135 LYS 7 28 49 16 32.7 -1.4 >sigma
1 136 PRO 5 13 11 6 54.5 0.0 .
1 137 TYR 6 28 39 14 35.9 -1.2 >sigma
1 138 PRO 5 23 26 8 30.8 -1.5 >sigma
1 139 LEU 7 41 35 20 57.1 0.2 .
1 140 LEU 7 57 59 33 55.9 0.1 .
1 141 ASN 6 33 26 14 53.8 0.0 .
1 142 LEU 7 55 63 38 60.3 0.4 .
1 143 ALA 3 40 24 21 87.5 2.2 >sigma
1 144 TYR 6 50 45 27 60.0 0.4 .
1 145 VAL 5 35 22 14 63.6 0.6 .
1 146 GLY 3 20 18 11 61.1 0.5 .
1 147 ALA 3 13 3 2 66.7 0.8 .
stop_
save_
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