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 |
|
|
533288 |
2kly   |
16404 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kly
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2569
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 903
_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 46.8
_NOE_completeness_stats.Constraint_unexpanded_count 2090
_NOE_completeness_stats.Constraint_count 2090
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2339
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 2
_NOE_completeness_stats.Constraint_intraresidue_count 373
_NOE_completeness_stats.Constraint_surplus_count 29
_NOE_completeness_stats.Constraint_observed_count 1686
_NOE_completeness_stats.Constraint_expected_count 2315
_NOE_completeness_stats.Constraint_matched_count 1083
_NOE_completeness_stats.Constraint_unmatched_count 603
_NOE_completeness_stats.Constraint_exp_nonobs_count 1232
_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 563 742 407 54.9 1.0 .
medium-range 511 554 255 46.0 -0.2 .
long-range 612 1019 421 41.3 -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 21 13 0 0 5 4 0 0 2 2 . 0 61.9 61.9
shell 2.00 2.50 226 156 0 0 45 55 26 19 5 4 . 2 69.0 68.4
shell 2.50 3.00 432 250 0 0 20 101 59 36 24 7 . 3 57.9 61.7
shell 3.00 3.50 630 314 0 0 3 27 68 107 51 35 . 23 49.8 56.0
shell 3.50 4.00 1006 350 0 0 0 9 30 119 78 73 . 41 34.8 46.8
shell 4.00 4.50 1580 341 0 0 0 0 15 23 67 124 . 112 21.6 36.6
shell 4.50 5.00 2224 176 0 0 0 0 0 6 17 76 . 77 7.9 26.1
shell 5.00 5.50 2682 59 0 0 0 0 0 0 6 15 . 38 2.2 18.9
shell 5.50 6.00 3104 21 0 0 0 0 0 0 0 3 . 18 0.7 14.1
shell 6.00 6.50 3444 2 0 0 0 0 0 0 0 0 . 2 0.1 11.0
shell 6.50 7.00 3850 4 0 0 0 0 0 0 0 0 . 4 0.1 8.8
shell 7.00 7.50 4124 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 7.50 8.00 4700 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 8.00 8.50 4931 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.50 9.00 5353 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
sums . . 38307 1686 0 0 73 196 198 310 250 339 . 320 . .
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 3 MET 6 0 5 0 0.0 -2.5 >sigma
1 4 ALA 3 9 23 8 34.8 -0.7 .
1 5 GLY 3 4 15 2 13.3 -1.8 >sigma
1 6 THR 4 16 19 11 57.9 0.4 .
1 7 ALA 3 31 31 17 54.8 0.3 .
1 8 LEU 7 24 38 15 39.5 -0.5 .
1 9 LYS 7 17 21 10 47.6 -0.1 .
1 10 ARG 7 20 47 11 23.4 -1.3 >sigma
1 11 LEU 7 38 64 25 39.1 -0.5 .
1 12 MET 6 27 32 15 46.9 -0.1 .
1 13 ALA 3 18 19 10 52.6 0.2 .
1 14 GLU 5 23 38 11 28.9 -1.0 >sigma
1 15 TYR 6 17 41 10 24.4 -1.3 >sigma
1 16 LYS 7 26 30 13 43.3 -0.3 .
1 17 GLN 7 33 26 13 50.0 0.0 .
1 18 LEU 7 30 39 21 53.8 0.2 .
1 19 THR 4 16 17 11 64.7 0.8 .
1 20 LEU 7 30 19 10 52.6 0.2 .
1 21 ASN 6 14 15 5 33.3 -0.8 .
1 22 PRO 5 0 10 0 0.0 -2.5 >sigma
1 23 PRO 5 14 31 11 35.5 -0.7 .
1 24 GLU 5 9 8 6 75.0 1.3 >sigma
1 25 GLY 3 12 12 8 66.7 0.9 .
1 26 ILE 6 33 56 22 39.3 -0.5 .
1 27 VAL 5 33 30 16 53.3 0.2 .
1 28 ALA 3 23 22 14 63.6 0.7 .
1 29 GLY 3 9 13 5 38.5 -0.6 .
1 30 PRO 5 5 29 4 13.8 -1.8 >sigma
1 31 MET 6 5 16 4 25.0 -1.2 >sigma
1 32 ASN 6 9 22 7 31.8 -0.9 .
1 33 GLU 5 9 12 7 58.3 0.4 .
1 34 GLU 5 14 17 13 76.5 1.3 >sigma
1 35 ASN 6 15 22 11 50.0 0.0 .
1 36 PHE 7 25 48 17 35.4 -0.7 .
1 37 PHE 7 31 40 24 60.0 0.5 .
1 38 GLU 5 14 27 12 44.4 -0.3 .
1 39 TRP 10 46 82 30 36.6 -0.6 .
1 40 GLU 5 21 24 15 62.5 0.6 .
1 41 ALA 3 27 28 22 78.6 1.4 >sigma
1 42 LEU 7 41 42 24 57.1 0.4 .
1 43 ILE 6 47 62 31 50.0 0.0 .
1 44 MET 6 30 35 19 54.3 0.2 .
1 45 GLY 3 7 21 5 23.8 -1.3 >sigma
1 46 PRO 5 16 40 13 32.5 -0.9 .
1 47 GLU 5 13 13 9 69.2 1.0 .
1 48 ASP 4 15 12 8 66.7 0.9 .
1 49 THR 4 40 24 19 79.2 1.5 >sigma
1 50 CYS 4 22 19 16 84.2 1.7 >sigma
1 51 PHE 7 37 59 23 39.0 -0.5 .
1 52 GLU 5 22 27 13 48.1 -0.1 .
1 53 PHE 7 12 17 8 47.1 -0.1 .
1 54 GLY 3 18 25 11 44.0 -0.3 .
1 55 VAL 5 30 29 17 58.6 0.4 .
1 56 PHE 7 30 58 20 34.5 -0.8 .
1 57 PRO 5 15 25 10 40.0 -0.5 .
1 58 ALA 3 26 31 20 64.5 0.7 .
1 59 ILE 6 36 39 21 53.8 0.2 .
1 60 LEU 7 53 55 31 56.4 0.3 .
1 61 SER 4 18 18 11 61.1 0.6 .
1 62 PHE 7 26 58 20 34.5 -0.8 .
1 63 PRO 5 6 31 5 16.1 -1.7 >sigma
1 64 LEU 7 20 20 14 70.0 1.0 >sigma
1 65 ASP 4 16 19 10 52.6 0.2 .
1 66 TYR 6 15 52 7 13.5 -1.8 >sigma
1 67 PRO 5 4 30 3 10.0 -2.0 >sigma
1 68 LEU 7 18 15 7 46.7 -0.1 .
1 69 SER 4 12 22 6 27.3 -1.1 >sigma
1 70 PRO 5 1 21 0 0.0 -2.5 >sigma
1 71 PRO 5 4 43 4 9.3 -2.0 >sigma
1 72 LYS 7 12 18 9 50.0 0.0 .
1 73 MET 6 31 50 23 46.0 -0.2 .
1 74 ARG 7 16 32 12 37.5 -0.6 .
1 75 PHE 7 50 59 40 67.8 0.9 .
1 76 THR 4 19 19 11 57.9 0.4 .
1 77 CYS 4 10 13 7 53.8 0.2 .
1 78 GLU 5 8 12 5 41.7 -0.4 .
1 79 MET 6 24 39 17 43.6 -0.3 .
1 80 PHE 7 36 45 27 60.0 0.5 .
1 81 HIS 6 23 46 16 34.8 -0.7 .
1 82 PRO 5 3 44 3 6.8 -2.1 >sigma
1 83 ASN 6 15 22 9 40.9 -0.4 .
1 84 ILE 6 39 55 28 50.9 0.1 .
1 85 TYR 6 28 37 17 45.9 -0.2 .
1 86 PRO 5 5 11 2 18.2 -1.6 >sigma
1 87 ASP 4 10 12 6 50.0 0.0 .
1 88 GLY 3 12 16 10 62.5 0.6 .
1 89 ARG 7 16 32 11 34.4 -0.8 .
1 90 VAL 5 27 52 21 40.4 -0.5 .
1 91 CYS 4 22 17 14 82.4 1.6 >sigma
1 92 ILE 6 26 42 16 38.1 -0.6 .
1 93 SER 4 9 11 6 54.5 0.2 .
1 94 ILE 6 32 50 20 40.0 -0.5 .
1 95 LEU 7 27 57 20 35.1 -0.7 .
1 96 HIS 6 16 13 5 38.5 -0.6 .
1 97 ALA 3 14 12 4 33.3 -0.8 .
1 98 PRO 5 12 9 6 66.7 0.9 .
1 99 GLY 3 5 8 5 62.5 0.6 .
1 100 ASP 4 10 9 6 66.7 0.9 .
1 101 ASP 4 4 8 4 50.0 0.0 .
1 102 PRO 5 4 7 4 57.1 0.4 .
1 103 MET 6 18 9 8 88.9 2.0 >sigma
1 104 GLY 3 7 8 6 75.0 1.3 >sigma
1 105 TYR 6 29 13 11 84.6 1.7 >sigma
1 106 GLU 5 13 9 7 77.8 1.4 >sigma
1 107 SER 4 4 9 3 33.3 -0.8 .
1 108 SER 4 5 8 3 37.5 -0.6 .
1 109 ALA 3 14 8 7 87.5 1.9 >sigma
1 110 GLU 5 7 6 5 83.3 1.7 >sigma
1 111 ARG 7 15 12 8 66.7 0.9 .
1 112 TRP 10 24 45 11 24.4 -1.3 >sigma
1 113 SER 4 14 16 7 43.8 -0.3 .
1 114 PRO 5 2 10 0 0.0 -2.5 >sigma
1 115 VAL 5 20 16 8 50.0 0.0 .
1 116 GLN 7 25 36 13 36.1 -0.7 .
1 117 SER 4 17 21 10 47.6 -0.1 .
1 118 VAL 5 30 47 22 46.8 -0.1 .
1 119 GLU 5 21 35 15 42.9 -0.3 .
1 120 LYS 7 22 27 10 37.0 -0.6 .
1 121 ILE 6 34 57 24 42.1 -0.4 .
1 122 LEU 7 37 65 29 44.6 -0.2 .
1 123 LEU 7 29 35 18 51.4 0.1 .
1 124 SER 4 18 19 13 68.4 0.9 .
1 125 VAL 5 41 52 28 53.8 0.2 .
1 126 VAL 5 41 46 25 54.3 0.2 .
1 127 SER 4 20 15 12 80.0 1.5 >sigma
1 128 MET 6 41 36 23 63.9 0.7 .
1 129 LEU 7 46 61 31 50.8 0.1 .
1 130 ALA 3 27 23 18 78.3 1.4 >sigma
1 131 GLU 5 9 10 3 30.0 -1.0 .
1 132 PRO 5 6 32 5 15.6 -1.7 >sigma
1 133 ASN 6 6 8 4 50.0 0.0 .
1 134 ASP 4 4 7 3 42.9 -0.3 .
1 135 GLU 5 10 9 7 77.8 1.4 >sigma
1 136 SER 4 12 10 6 60.0 0.5 .
1 137 GLY 3 7 7 4 57.1 0.4 .
1 138 ALA 3 24 20 15 75.0 1.3 >sigma
1 139 ASN 6 22 27 15 55.6 0.3 .
1 140 VAL 5 20 17 14 82.4 1.6 >sigma
1 141 ASP 4 20 19 14 73.7 1.2 >sigma
1 142 ALA 3 32 39 21 53.8 0.2 .
1 143 SER 4 15 27 7 25.9 -1.2 >sigma
1 144 LYS 7 16 20 11 55.0 0.3 .
1 145 MET 6 21 39 16 41.0 -0.4 .
1 146 TRP 10 19 50 11 22.0 -1.4 >sigma
1 147 ARG 7 15 13 10 76.9 1.4 >sigma
1 148 ASP 4 10 12 8 66.7 0.9 .
1 149 ASP 4 8 16 6 37.5 -0.6 .
1 150 ARG 7 15 20 8 40.0 -0.5 .
1 151 GLU 5 14 16 13 81.3 1.6 >sigma
1 152 GLN 7 27 34 17 50.0 0.0 .
1 153 PHE 7 18 68 15 22.1 -1.4 >sigma
1 154 TYR 6 28 35 20 57.1 0.4 .
1 155 LYS 7 32 30 21 70.0 1.0 >sigma
1 156 ILE 6 52 53 37 69.8 1.0 >sigma
1 157 ALA 3 41 29 26 89.7 2.0 >sigma
1 158 LYS 7 25 25 17 68.0 0.9 .
1 159 GLN 7 42 33 26 78.8 1.5 >sigma
1 160 ILE 6 54 60 39 65.0 0.8 .
1 161 VAL 5 50 48 33 68.8 1.0 .
1 162 GLN 7 32 31 23 74.2 1.2 >sigma
1 163 LYS 7 26 31 21 67.7 0.9 .
1 164 SER 4 10 23 8 34.8 -0.7 .
1 165 LEU 7 21 30 11 36.7 -0.6 .
1 166 GLY 3 9 10 8 80.0 1.5 >sigma
1 167 LEU 7 17 21 13 61.9 0.6 .
stop_
save_
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