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 |
|
|
383001 |
1jr6   |
4791 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jr6
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 25
_NOE_completeness_stats.Residue_count 142
_NOE_completeness_stats.Total_atom_count 2080
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 718
_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 42.5
_NOE_completeness_stats.Constraint_unexpanded_count 2053
_NOE_completeness_stats.Constraint_count 2058
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2135
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 79
_NOE_completeness_stats.Constraint_intraresidue_count 509
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1470
_NOE_completeness_stats.Constraint_expected_count 2135
_NOE_completeness_stats.Constraint_matched_count 908
_NOE_completeness_stats.Constraint_unmatched_count 562
_NOE_completeness_stats.Constraint_exp_nonobs_count 1227
_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 519 602 329 54.7 1.0 .
medium-range 278 362 122 33.7 -0.7 .
long-range 673 1171 457 39.0 -0.3 .
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 75 55 0 0 4 0 11 11 5 10 . 14 73.3 73.3
shell 2.00 2.50 253 162 0 0 55 5 29 10 11 20 . 32 64.0 66.2
shell 2.50 3.00 370 202 0 1 32 7 48 9 28 17 . 60 54.6 60.0
shell 3.00 3.50 569 221 0 0 7 2 56 6 36 20 . 94 38.8 50.5
shell 3.50 4.00 868 268 0 0 1 1 46 3 60 18 . 139 30.9 42.5
shell 4.00 4.50 1451 264 0 0 0 0 17 6 97 9 . 135 18.2 32.7
shell 4.50 5.00 1890 181 0 0 0 0 0 0 69 3 . 109 9.6 24.7
shell 5.00 5.50 2130 81 0 0 0 0 0 0 16 3 . 62 3.8 18.9
shell 5.50 6.00 2556 26 0 0 0 0 0 0 0 0 . 26 1.0 14.4
shell 6.00 6.50 2898 9 0 0 0 0 0 0 0 0 . 9 0.3 11.2
shell 6.50 7.00 3116 1 0 0 0 0 0 0 0 0 . 1 0.0 9.1
shell 7.00 7.50 3350 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.50 8.00 3779 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.00 8.50 4116 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 4331 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 31753 1470 0 1 99 15 207 45 322 100 . 681 . .
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 5 GLY 3 1 3 1 33.3 -0.6 .
1 6 SER 4 1 8 1 12.5 -1.9 >sigma
1 7 VAL 5 4 6 0 0.0 -2.7 >sigma
1 8 THR 4 9 23 3 13.0 -1.9 >sigma
1 9 VAL 5 11 16 8 50.0 0.4 .
1 10 PRO 5 16 14 8 57.1 0.8 .
1 11 HIS 6 13 12 3 25.0 -1.1 >sigma
1 12 PRO 5 12 10 4 40.0 -0.2 .
1 13 ASN 6 8 11 4 36.4 -0.4 .
1 14 ILE 6 45 56 31 55.4 0.7 .
1 15 GLU 5 24 20 13 65.0 1.3 >sigma
1 16 GLU 5 19 16 10 62.5 1.2 >sigma
1 17 VAL 5 25 43 18 41.9 -0.1 .
1 18 ALA 3 15 13 10 76.9 2.1 >sigma
1 19 LEU 7 37 66 27 40.9 -0.2 .
1 20 SER 4 17 14 8 57.1 0.8 .
1 21 THR 4 19 18 11 61.1 1.1 >sigma
1 22 THR 4 13 14 7 50.0 0.4 .
1 23 GLY 3 15 17 9 52.9 0.6 .
1 24 GLU 5 21 22 9 40.9 -0.2 .
1 25 ILE 6 40 79 27 34.2 -0.6 .
1 26 PRO 5 19 16 9 56.3 0.8 .
1 27 PHE 7 29 60 15 25.0 -1.1 >sigma
1 28 TYR 6 21 35 14 40.0 -0.2 .
1 29 GLY 3 10 6 4 66.7 1.4 >sigma
1 30 LYS 7 40 53 22 41.5 -0.1 .
1 31 ALA 3 26 22 13 59.1 1.0 .
1 32 ILE 6 47 72 33 45.8 0.1 .
1 33 PRO 5 25 41 16 39.0 -0.3 .
1 34 LEU 7 41 76 30 39.5 -0.3 .
1 35 GLU 5 14 21 9 42.9 -0.0 .
1 36 VAL 5 33 55 23 41.8 -0.1 .
1 37 ILE 6 50 89 40 44.9 0.1 .
1 38 LYS 7 31 60 23 38.3 -0.3 .
1 39 GLY 3 7 15 4 26.7 -1.0 >sigma
1 40 GLY 3 8 11 4 36.4 -0.4 .
1 41 ARG 7 23 31 14 45.2 0.1 .
1 42 HIS 6 29 34 16 47.1 0.2 .
1 43 LEU 7 40 55 25 45.5 0.1 .
1 44 ILE 6 38 73 29 39.7 -0.2 .
1 45 PHE 7 28 46 16 34.8 -0.5 .
1 46 CYS 4 17 16 9 56.3 0.8 .
1 47 HIS 6 15 18 9 50.0 0.4 .
1 48 SER 4 18 16 8 50.0 0.4 .
1 49 LYS 7 30 28 15 53.6 0.6 .
1 50 LYS 7 19 16 7 43.8 0.0 .
1 51 LYS 7 23 32 10 31.3 -0.8 .
1 52 CYS 4 22 29 15 51.7 0.5 .
1 53 ASP 4 18 17 7 41.2 -0.2 .
1 54 GLU 5 20 18 11 61.1 1.1 >sigma
1 55 LEU 7 40 73 26 35.6 -0.5 .
1 56 ALA 3 24 35 19 54.3 0.7 .
1 57 ALA 3 21 15 12 80.0 2.2 >sigma
1 58 LYS 7 41 55 26 47.3 0.2 .
1 59 LEU 7 57 95 34 35.8 -0.5 .
1 60 VAL 5 36 28 14 50.0 0.4 .
1 61 ALA 3 16 18 12 66.7 1.4 >sigma
1 62 LEU 7 33 50 22 44.0 0.0 .
1 63 GLY 3 9 12 5 41.7 -0.1 .
1 64 ILE 6 57 82 38 46.3 0.2 .
1 65 ASN 6 26 28 14 50.0 0.4 .
1 66 ALA 3 30 37 22 59.5 1.0 .
1 67 VAL 5 26 53 20 37.7 -0.4 .
1 68 ALA 3 26 28 19 67.9 1.5 >sigma
1 69 TYR 6 39 56 29 51.8 0.5 .
1 70 TYR 6 41 57 31 54.4 0.7 .
1 71 ARG 7 14 13 10 76.9 2.1 >sigma
1 72 GLY 3 7 5 4 80.0 2.2 >sigma
1 73 LEU 7 24 41 16 39.0 -0.3 .
1 74 ASP 4 15 13 9 69.2 1.6 >sigma
1 75 VAL 5 20 12 10 83.3 2.4 >sigma
1 76 SER 4 11 20 5 25.0 -1.1 >sigma
1 77 VAL 5 29 57 20 35.1 -0.5 .
1 78 ILE 6 23 38 13 34.2 -0.6 .
1 79 PRO 5 12 26 7 26.9 -1.0 >sigma
1 80 THR 4 12 14 5 35.7 -0.5 .
1 81 ASN 6 8 16 7 43.8 0.0 .
1 82 GLY 3 7 7 5 71.4 1.7 >sigma
1 83 ASP 4 13 18 8 44.4 0.0 .
1 84 VAL 5 41 52 27 51.9 0.5 .
1 85 VAL 5 39 66 24 36.4 -0.4 .
1 86 VAL 5 50 58 30 51.7 0.5 .
1 87 VAL 5 43 55 28 50.9 0.4 .
1 88 ALA 3 23 33 15 45.5 0.1 .
1 89 THR 4 13 25 12 48.0 0.3 .
1 90 ASP 4 11 12 8 66.7 1.4 >sigma
1 91 ALA 3 15 26 12 46.2 0.2 .
1 92 LEU 7 26 53 18 34.0 -0.6 .
1 93 MET 6 7 14 6 42.9 -0.0 .
1 94 THR 4 11 25 7 28.0 -1.0 .
1 95 GLY 3 6 9 3 33.3 -0.6 .
1 96 PHE 7 5 18 1 5.6 -2.3 >sigma
1 97 THR 4 8 25 4 16.0 -1.7 >sigma
1 98 GLY 3 9 19 4 21.1 -1.4 >sigma
1 99 ASP 4 8 10 5 50.0 0.4 .
1 100 PHE 7 40 54 23 42.6 -0.1 .
1 101 ASP 4 14 19 9 47.4 0.2 .
1 102 SER 4 22 28 18 64.3 1.3 >sigma
1 103 VAL 5 44 56 24 42.9 -0.0 .
1 104 ILE 6 47 72 37 51.4 0.5 .
1 105 ASP 4 20 26 11 42.3 -0.1 .
1 106 CYS 4 11 27 6 22.2 -1.3 >sigma
1 107 ASN 6 16 30 8 26.7 -1.0 >sigma
1 108 THR 4 11 19 8 42.1 -0.1 .
1 109 SER 4 14 16 7 43.8 0.0 .
1 110 ASP 4 4 14 2 14.3 -1.8 >sigma
1 111 GLY 3 5 7 2 28.6 -0.9 .
1 112 LYS 7 10 14 5 35.7 -0.5 .
1 113 PRO 5 12 14 8 57.1 0.8 .
1 114 GLN 7 24 32 12 37.5 -0.4 .
1 115 ASP 4 11 14 7 50.0 0.4 .
1 116 ALA 3 12 17 7 41.2 -0.2 .
1 117 VAL 5 20 27 12 44.4 0.0 .
1 118 SER 4 23 28 14 50.0 0.4 .
1 119 ARG 7 25 36 6 16.7 -1.7 >sigma
1 120 THR 4 17 33 11 33.3 -0.6 .
1 121 GLN 7 24 20 9 45.0 0.1 .
1 122 ARG 7 11 38 3 7.9 -2.2 >sigma
1 123 ARG 7 34 47 19 40.4 -0.2 .
1 124 GLY 3 13 11 6 54.5 0.7 .
1 125 ARG 7 15 53 11 20.8 -1.4 >sigma
1 126 THR 4 27 47 20 42.6 -0.1 .
1 127 GLY 3 18 22 11 50.0 0.4 .
1 128 ARG 7 13 19 5 26.3 -1.1 >sigma
1 129 GLY 3 5 5 2 40.0 -0.2 .
1 130 LYS 7 14 17 8 47.1 0.2 .
1 131 PRO 5 17 15 8 53.3 0.6 .
1 132 GLY 3 20 26 10 38.5 -0.3 .
1 133 ILE 6 38 46 28 60.9 1.1 >sigma
1 134 TYR 6 37 62 24 38.7 -0.3 .
1 135 ARG 7 31 71 22 31.0 -0.8 .
1 136 PHE 7 25 41 17 41.5 -0.1 .
1 137 VAL 5 32 53 23 43.4 -0.0 .
1 138 ALA 3 17 21 16 76.2 2.0 >sigma
1 139 PRO 5 6 8 6 75.0 1.9 >sigma
1 140 GLY 3 3 8 3 37.5 -0.4 .
1 141 GLU 5 0 8 0 0.0 -2.7 >sigma
1 142 ARG 7 0 5 0 0.0 -2.7 >sigma
stop_
save_
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