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 |
|
|
590632 |
2n1d   |
25556 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n1d
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 226
_NOE_completeness_stats.Total_atom_count 3684
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1280
_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 49.6
_NOE_completeness_stats.Constraint_unexpanded_count 4231
_NOE_completeness_stats.Constraint_count 5384
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3611
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 130
_NOE_completeness_stats.Constraint_intraresidue_count 1777
_NOE_completeness_stats.Constraint_surplus_count 576
_NOE_completeness_stats.Constraint_observed_count 2901
_NOE_completeness_stats.Constraint_expected_count 3189
_NOE_completeness_stats.Constraint_matched_count 1582
_NOE_completeness_stats.Constraint_unmatched_count 1319
_NOE_completeness_stats.Constraint_exp_nonobs_count 1607
_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 1033 1085 684 63.0 1.4 >sigma
medium-range 912 970 417 43.0 -0.5 .
long-range 660 869 359 41.3 -0.6 .
intermolecular 296 265 122 46.0 -0.2 .
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 22 18 0 4 6 5 2 0 0 1 . 0 81.8 81.8
shell 2.00 2.50 204 165 1 26 60 34 21 8 6 3 . 6 80.9 81.0
shell 2.50 3.00 605 419 1 17 96 111 79 41 33 12 . 29 69.3 72.4
shell 3.00 3.50 860 438 0 5 23 75 90 84 53 42 . 66 50.9 61.5
shell 3.50 4.00 1498 542 0 2 21 44 78 92 85 60 . 160 36.2 49.6
shell 4.00 4.50 2121 472 0 2 8 19 48 65 70 63 . 197 22.3 38.7
shell 4.50 5.00 3204 330 0 0 6 14 30 52 43 28 . 157 10.3 28.0
shell 5.00 5.50 4066 202 0 0 3 6 11 24 37 20 . 101 5.0 20.6
shell 5.50 6.00 4674 110 0 0 2 1 5 13 12 8 . 69 2.4 15.6
shell 6.00 6.50 5163 77 0 0 0 2 5 10 10 10 . 40 1.5 12.4
shell 6.50 7.00 5630 55 0 0 0 1 2 5 9 7 . 31 1.0 10.1
shell 7.00 7.50 6114 28 0 0 0 2 1 2 6 4 . 13 0.5 8.4
shell 7.50 8.00 6691 11 0 0 0 0 0 0 3 0 . 8 0.2 7.0
shell 8.00 8.50 7304 10 0 0 0 1 0 2 3 0 . 4 0.1 6.0
shell 8.50 9.00 7883 10 0 0 0 0 1 2 1 1 . 5 0.1 5.2
sums . . 56039 2887 2 56 225 315 373 400 371 259 . 886 . .
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 SER 4 0 3 0 0.0 -2.6 >sigma
1 2 ASN 6 0 7 0 0.0 -2.6 >sigma
1 3 ALA 3 0 7 0 0.0 -2.6 >sigma
1 4 GLY 3 2 6 2 33.3 -0.9 .
1 5 ARG 7 4 7 3 42.9 -0.4 .
1 6 GLN 7 10 10 6 60.0 0.4 .
1 7 VAL 5 22 17 10 58.8 0.4 .
1 8 PRO 5 18 20 9 45.0 -0.3 .
1 9 SER 4 22 24 7 29.2 -1.1 >sigma
1 10 LYS 7 16 17 6 35.3 -0.8 .
1 11 VAL 5 27 22 6 27.3 -1.2 >sigma
1 12 ILE 6 39 55 12 21.8 -1.5 >sigma
1 13 TRP 10 35 60 12 20.0 -1.6 >sigma
1 14 ASP 4 12 20 3 15.0 -1.9 >sigma
1 15 HIS 6 11 18 3 16.7 -1.8 >sigma
1 16 LEU 7 57 42 18 42.9 -0.4 .
1 17 SER 4 29 34 16 47.1 -0.2 .
1 18 THR 4 22 23 11 47.8 -0.2 .
1 19 MET 6 35 29 18 62.1 0.5 .
1 20 TYR 6 45 36 20 55.6 0.2 .
1 21 ASP 4 20 11 4 36.4 -0.8 .
1 22 MET 6 48 54 19 35.2 -0.8 .
1 23 GLN 7 28 29 11 37.9 -0.7 .
1 24 ALA 3 25 15 13 86.7 1.8 >sigma
1 25 LEU 7 49 33 18 54.5 0.2 .
1 26 HIS 6 43 22 11 50.0 -0.1 .
1 27 GLU 5 31 18 11 61.1 0.5 .
1 28 SER 4 24 13 9 69.2 0.9 .
1 29 GLU 5 36 16 11 68.8 0.9 .
1 30 ILE 6 34 19 12 63.2 0.6 .
1 31 LEU 7 45 31 13 41.9 -0.5 .
1 32 PRO 5 25 19 9 47.4 -0.2 .
1 33 PHE 7 31 35 10 28.6 -1.2 >sigma
1 34 PRO 5 7 11 4 36.4 -0.8 .
1 35 ASN 6 20 12 7 58.3 0.4 .
1 36 PRO 5 6 13 4 30.8 -1.1 >sigma
1 37 GLU 5 20 14 9 64.3 0.7 .
1 38 ARG 7 16 14 7 50.0 -0.1 .
1 39 ASN 6 11 8 3 37.5 -0.7 .
1 40 PHE 7 41 50 23 46.0 -0.3 .
1 41 VAL 5 27 11 8 72.7 1.1 >sigma
1 42 LEU 7 59 64 35 54.7 0.2 .
1 43 PRO 5 43 30 18 60.0 0.4 .
1 44 GLU 5 31 15 13 86.7 1.8 >sigma
1 45 GLU 5 31 21 14 66.7 0.8 .
1 46 ILE 6 94 68 45 66.2 0.8 .
1 47 ILE 6 85 62 48 77.4 1.3 >sigma
1 48 GLN 7 29 22 16 72.7 1.1 >sigma
1 49 GLU 5 31 22 13 59.1 0.4 .
1 50 VAL 5 70 43 35 81.4 1.5 >sigma
1 51 ARG 7 34 27 20 74.1 1.2 >sigma
1 52 GLU 5 16 10 6 60.0 0.4 .
1 53 GLY 3 8 9 5 55.6 0.2 .
1 54 LYS 7 4 3 2 66.7 0.8 .
2 1 SER 4 0 3 0 0.0 -2.6 >sigma
2 2 ASN 6 0 7 0 0.0 -2.6 >sigma
2 3 ALA 3 3 7 2 28.6 -1.2 >sigma
2 4 GLU 5 10 11 7 63.6 0.6 .
2 5 VAL 5 23 30 10 33.3 -0.9 .
2 6 LYS 7 10 5 4 80.0 1.5 >sigma
2 7 VAL 5 15 27 7 25.9 -1.3 >sigma
2 8 LYS 7 7 7 4 57.1 0.3 .
2 9 ILE 6 35 54 26 48.1 -0.2 .
2 10 PRO 5 12 35 12 34.3 -0.9 .
2 11 GLU 5 14 17 10 58.8 0.4 .
2 12 GLU 5 13 19 11 57.9 0.3 .
2 13 LEU 7 27 57 18 31.6 -1.0 >sigma
2 14 LYS 7 40 58 23 39.7 -0.6 .
2 15 PRO 5 22 27 14 51.9 0.0 .
2 16 TRP 10 20 27 13 48.1 -0.2 .
2 17 LEU 7 34 57 21 36.8 -0.7 .
2 18 VAL 5 59 61 28 45.9 -0.3 .
2 19 ASP 4 13 21 9 42.9 -0.4 .
2 20 ASP 4 16 17 9 52.9 0.1 .
2 21 TRP 10 53 50 34 68.0 0.9 .
2 22 ASP 4 19 24 14 58.3 0.4 .
2 23 LEU 7 35 51 20 39.2 -0.6 .
2 24 ILE 6 49 48 25 52.1 0.0 .
2 25 THR 4 18 19 12 63.2 0.6 .
2 26 ARG 7 12 17 11 64.7 0.7 .
2 27 GLN 7 20 28 14 50.0 -0.1 .
2 28 LYS 7 34 21 17 81.0 1.5 >sigma
2 29 GLN 7 35 42 18 42.9 -0.4 .
2 30 LEU 7 35 53 21 39.6 -0.6 .
2 31 PHE 7 57 49 22 44.9 -0.3 .
2 32 TYR 6 35 37 7 18.9 -1.7 >sigma
2 33 LEU 7 35 31 10 32.3 -1.0 .
2 34 PRO 5 24 19 9 47.4 -0.2 .
2 35 ALA 3 27 24 19 79.2 1.4 >sigma
2 36 LYS 7 10 7 6 85.7 1.8 >sigma
2 37 LYS 7 28 32 16 50.0 -0.1 .
2 38 ASN 6 32 38 19 50.0 -0.1 .
2 39 VAL 5 42 52 29 55.8 0.2 .
2 40 ASP 4 20 25 14 56.0 0.2 .
2 41 SER 4 18 24 11 45.8 -0.3 .
2 42 ILE 6 44 60 34 56.7 0.3 .
2 43 LEU 7 55 62 35 56.5 0.3 .
2 44 GLU 5 28 20 16 80.0 1.5 >sigma
2 45 ASP 4 22 18 16 88.9 1.9 >sigma
2 46 TYR 6 49 60 27 45.0 -0.3 .
2 47 ALA 3 29 32 17 53.1 0.1 .
2 48 ASN 6 24 19 16 84.2 1.7 >sigma
2 49 TYR 6 35 31 17 54.8 0.2 .
2 50 LYS 7 21 40 13 32.5 -1.0 .
2 51 LYS 7 28 36 18 50.0 -0.1 .
2 52 SER 4 12 11 7 63.6 0.6 .
2 53 ARG 7 13 14 9 64.3 0.7 .
2 54 GLY 3 5 8 3 37.5 -0.7 .
2 55 ASN 6 0 7 0 0.0 -2.6 >sigma
2 56 THR 4 5 12 2 16.7 -1.8 >sigma
2 57 ASP 4 2 8 2 25.0 -1.4 >sigma
2 58 ASN 6 0 12 0 0.0 -2.6 >sigma
2 59 LYS 7 16 20 7 35.0 -0.8 .
2 60 GLU 5 18 20 14 70.0 1.0 .
2 61 TYR 6 22 26 12 46.2 -0.3 .
2 62 ALA 3 23 25 13 52.0 0.0 .
2 63 VAL 5 33 48 23 47.9 -0.2 .
2 64 ASN 6 17 21 13 61.9 0.5 .
2 65 GLU 5 13 25 7 28.0 -1.2 >sigma
2 66 VAL 5 21 38 16 42.1 -0.5 .
2 67 VAL 5 38 52 25 48.1 -0.2 .
2 68 ALA 3 22 22 13 59.1 0.4 .
2 69 GLY 3 15 30 9 30.0 -1.1 >sigma
2 70 ILE 6 39 46 28 60.9 0.5 .
2 71 LYS 7 24 37 17 45.9 -0.3 .
2 72 GLU 5 25 29 11 37.9 -0.7 .
2 73 TYR 6 46 43 21 48.8 -0.1 .
2 74 PHE 7 53 63 30 47.6 -0.2 .
2 75 ASN 6 14 17 10 58.8 0.4 .
2 76 VAL 5 22 22 11 50.0 -0.1 .
2 77 MET 6 25 39 16 41.0 -0.5 .
2 78 LEU 7 35 50 17 34.0 -0.9 .
2 79 GLY 3 16 15 9 60.0 0.4 .
2 80 THR 4 27 22 15 68.2 0.9 .
2 81 GLN 7 23 20 10 50.0 -0.1 .
2 82 LEU 7 43 54 26 48.1 -0.2 .
2 83 LEU 7 38 41 18 43.9 -0.4 .
2 84 TYR 6 32 45 15 33.3 -0.9 .
2 85 LYS 7 15 16 10 62.5 0.6 .
2 86 PHE 7 56 49 34 69.4 0.9 .
2 87 GLU 5 15 43 10 23.3 -1.4 >sigma
2 88 ARG 7 20 26 11 42.3 -0.5 .
2 89 PRO 5 15 34 12 35.3 -0.8 .
2 90 GLN 7 20 39 11 28.2 -1.2 >sigma
2 91 TYR 6 42 35 25 71.4 1.0 >sigma
2 92 ALA 3 22 20 17 85.0 1.7 >sigma
2 93 GLU 5 26 25 16 64.0 0.6 .
2 94 ILE 6 62 51 35 68.6 0.9 .
2 95 LEU 7 40 27 19 70.4 1.0 .
2 96 ALA 3 20 15 11 73.3 1.1 >sigma
2 97 ASP 4 23 17 14 82.4 1.6 >sigma
2 98 HIS 6 31 25 21 84.0 1.7 >sigma
2 99 PRO 5 10 12 7 58.3 0.4 .
2 100 ASP 4 10 9 7 77.8 1.4 >sigma
2 101 ALA 3 31 17 16 94.1 2.2 >sigma
2 102 PRO 5 19 21 12 57.1 0.3 .
2 103 MET 6 27 34 15 44.1 -0.4 .
2 104 SER 4 19 19 10 52.6 0.1 .
2 105 GLN 7 29 38 20 52.6 0.1 .
2 106 VAL 5 41 45 25 55.6 0.2 .
2 107 TYR 6 36 46 18 39.1 -0.6 .
2 108 GLY 3 16 23 10 43.5 -0.4 .
2 109 ALA 3 20 29 16 55.2 0.2 .
2 110 PRO 5 22 28 16 57.1 0.3 .
2 111 HIS 6 24 33 12 36.4 -0.8 .
2 112 LEU 7 38 57 28 49.1 -0.1 .
2 113 LEU 7 22 45 9 20.0 -1.6 >sigma
2 114 ARG 7 18 43 9 20.9 -1.6 >sigma
2 115 LEU 7 26 54 17 31.5 -1.0 >sigma
2 116 PHE 7 55 62 29 46.8 -0.2 .
2 117 VAL 5 39 40 20 50.0 -0.1 .
2 118 ARG 7 13 31 9 29.0 -1.1 >sigma
2 119 ILE 6 44 55 24 43.6 -0.4 .
2 120 GLY 3 18 24 13 54.2 0.1 .
2 121 ALA 3 12 18 9 50.0 -0.1 .
2 122 MET 6 34 32 13 40.6 -0.5 .
2 123 LEU 7 25 38 12 31.6 -1.0 >sigma
2 124 ALA 3 23 23 15 65.2 0.7 .
2 125 TYR 6 20 15 12 80.0 1.5 >sigma
2 126 THR 4 20 19 9 47.4 -0.2 .
2 127 PRO 5 6 8 4 50.0 -0.1 .
2 128 LEU 7 24 24 10 41.7 -0.5 .
2 129 ASP 4 19 22 11 50.0 -0.1 .
2 130 GLU 5 14 13 10 76.9 1.3 >sigma
2 131 LYS 7 22 23 14 60.9 0.5 .
2 132 SER 4 17 29 9 31.0 -1.0 >sigma
2 133 LEU 7 23 30 12 40.0 -0.6 .
2 134 ALA 3 18 15 13 86.7 1.8 >sigma
2 135 LEU 7 32 35 14 40.0 -0.6 .
2 136 LEU 7 10 26 5 19.2 -1.6 >sigma
2 137 LEU 7 30 34 17 50.0 -0.1 .
2 138 ASN 6 19 18 10 55.6 0.2 .
2 139 TYR 6 32 30 18 60.0 0.4 .
2 140 LEU 7 23 31 13 41.9 -0.5 .
2 141 HIS 6 30 29 16 55.2 0.2 .
2 142 ASP 4 17 22 13 59.1 0.4 .
2 143 PHE 7 50 58 30 51.7 0.0 .
2 144 LEU 7 40 51 24 47.1 -0.2 .
2 145 LYS 7 19 26 9 34.6 -0.9 .
2 146 TYR 6 41 39 24 61.5 0.5 .
2 147 LEU 7 48 52 23 44.2 -0.4 .
2 148 ALA 3 23 29 15 51.7 0.0 .
2 149 LYS 7 21 15 11 73.3 1.1 >sigma
2 150 ASN 6 15 15 13 86.7 1.8 >sigma
2 151 SER 4 25 25 16 64.0 0.6 .
2 152 ALA 3 13 10 9 90.0 2.0 >sigma
2 153 THR 4 13 8 7 87.5 1.9 >sigma
2 154 LEU 7 29 45 19 42.2 -0.5 .
2 155 PHE 7 37 50 26 52.0 0.0 .
2 156 SER 4 13 8 5 62.5 0.6 .
2 157 ALA 3 23 20 18 90.0 2.0 >sigma
2 158 SER 4 12 9 8 88.9 1.9 >sigma
2 159 ASP 4 13 17 8 47.1 -0.2 .
2 160 TYR 6 33 48 22 45.8 -0.3 .
2 161 GLU 5 20 13 9 69.2 0.9 .
2 162 VAL 5 27 18 14 77.8 1.4 >sigma
2 163 ALA 3 29 28 18 64.3 0.7 .
2 164 PRO 5 18 20 11 55.0 0.2 .
2 165 PRO 5 14 13 12 92.3 2.1 >sigma
2 166 GLU 5 19 18 13 72.2 1.1 >sigma
2 167 TYR 6 39 50 26 52.0 0.0 .
2 168 HIS 6 39 32 23 71.9 1.1 >sigma
2 169 ARG 7 17 19 13 68.4 0.9 .
2 170 LYS 7 16 27 8 29.6 -1.1 >sigma
2 171 ALA 3 20 27 15 55.6 0.2 .
2 172 VAL 5 11 8 6 75.0 1.2 >sigma
stop_
save_
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