NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
515237 |
2ld4   |
17646 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ld4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 176
_NOE_completeness_stats.Total_atom_count 2634
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 929
_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 46.7
_NOE_completeness_stats.Constraint_unexpanded_count 3239
_NOE_completeness_stats.Constraint_count 3239
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3076
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 126
_NOE_completeness_stats.Constraint_intraresidue_count 512
_NOE_completeness_stats.Constraint_surplus_count 116
_NOE_completeness_stats.Constraint_observed_count 2485
_NOE_completeness_stats.Constraint_expected_count 2969
_NOE_completeness_stats.Constraint_matched_count 1387
_NOE_completeness_stats.Constraint_unmatched_count 1098
_NOE_completeness_stats.Constraint_exp_nonobs_count 1582
_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 884 849 499 58.8 1.0 .
medium-range 528 594 271 45.6 -0.2 .
long-range 1073 1526 617 40.4 -0.7 .
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 88 56 0 0 0 5 8 8 14 7 . 14 63.6 63.6
shell 2.00 2.50 365 257 0 0 20 72 41 46 38 19 . 21 70.4 69.1
shell 2.50 3.00 520 297 0 0 4 33 57 70 53 39 . 41 57.1 62.7
shell 3.00 3.50 751 335 0 0 0 14 42 75 76 53 . 75 44.6 54.8
shell 3.50 4.00 1245 442 0 0 0 1 54 82 116 80 . 109 35.5 46.7
shell 4.00 4.50 1961 563 0 0 0 0 2 103 173 126 . 159 28.7 39.6
shell 4.50 5.00 2515 353 0 0 0 0 0 2 101 80 . 170 14.0 30.9
shell 5.00 5.50 2862 160 0 0 0 0 0 0 1 49 . 110 5.6 23.9
shell 5.50 6.00 3399 21 0 0 0 0 0 0 0 0 . 21 0.6 18.1
shell 6.00 6.50 3739 1 0 0 0 0 0 0 0 0 . 1 0.0 14.2
shell 6.50 7.00 4253 0 0 0 0 0 0 0 0 0 . 0 0.0 11.5
shell 7.00 7.50 4633 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 7.50 8.00 5148 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 8.00 8.50 5670 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 8.50 9.00 5965 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
sums . . 43114 2485 0 0 24 125 204 386 572 453 . 721 . .
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 MET 6 5 19 3 15.8 -1.9 >sigma
1 6 ALA 3 6 10 3 30.0 -1.1 >sigma
1 7 ASP 4 16 16 8 50.0 0.1 .
1 8 PHE 7 59 65 28 43.1 -0.3 .
1 9 GLY 3 9 12 2 16.7 -1.8 >sigma
1 10 ILE 6 37 75 20 26.7 -1.3 >sigma
1 11 SER 4 24 17 12 70.6 1.2 >sigma
1 12 ALA 3 20 25 10 40.0 -0.5 .
1 13 GLY 3 29 21 17 81.0 1.8 >sigma
1 14 GLN 7 44 46 24 52.2 0.2 .
1 15 PHE 7 54 43 33 76.7 1.6 >sigma
1 16 VAL 5 30 58 18 31.0 -1.0 >sigma
1 17 ALA 3 54 36 29 80.6 1.8 >sigma
1 18 VAL 5 30 49 16 32.7 -0.9 .
1 19 VAL 5 49 46 26 56.5 0.4 .
1 20 TRP 10 62 50 31 62.0 0.8 .
1 21 ASP 4 28 28 16 57.1 0.5 .
1 22 LYS 7 3 22 2 9.1 -2.3 >sigma
1 23 SER 4 11 15 5 33.3 -0.9 .
1 24 SER 4 20 31 12 38.7 -0.6 .
1 25 PRO 5 20 26 13 50.0 0.1 .
1 26 VAL 5 32 29 20 69.0 1.2 >sigma
1 27 GLU 5 25 20 11 55.0 0.4 .
1 28 ALA 3 35 24 17 70.8 1.3 >sigma
1 29 LEU 7 69 66 33 50.0 0.1 .
1 30 LYS 7 26 35 16 45.7 -0.2 .
1 31 GLY 3 14 15 9 60.0 0.6 .
1 32 LEU 7 24 44 12 27.3 -1.2 >sigma
1 33 VAL 5 41 50 23 46.0 -0.2 .
1 34 ASP 4 20 26 16 61.5 0.7 .
1 35 LYS 7 23 42 13 31.0 -1.0 >sigma
1 36 LEU 7 32 77 21 27.3 -1.2 >sigma
1 37 GLN 7 35 35 19 54.3 0.3 .
1 38 ALA 3 23 14 6 42.9 -0.3 .
1 39 LEU 7 24 56 12 21.4 -1.6 >sigma
1 40 THR 4 35 50 22 44.0 -0.3 .
1 41 GLY 3 14 23 6 26.1 -1.3 >sigma
1 42 ASN 6 9 17 4 23.5 -1.4 >sigma
1 43 GLU 5 21 23 14 60.9 0.7 .
1 44 GLY 3 25 25 15 60.0 0.6 .
1 45 ARG 7 36 30 21 70.0 1.2 >sigma
1 46 VAL 5 37 46 18 39.1 -0.6 .
1 47 SER 4 29 18 17 94.4 2.6 >sigma
1 48 VAL 5 29 21 12 57.1 0.5 .
1 49 GLU 5 28 28 15 53.6 0.3 .
1 50 ASN 6 39 39 17 43.6 -0.3 .
1 51 ILE 6 39 56 26 46.4 -0.1 .
1 52 LYS 7 16 33 6 18.2 -1.8 >sigma
1 53 GLN 7 20 30 8 26.7 -1.3 >sigma
1 54 LEU 7 25 57 11 19.3 -1.7 >sigma
1 55 LEU 7 13 21 4 19.0 -1.7 >sigma
1 56 GLN 7 15 21 8 38.1 -0.6 .
1 57 SER 4 21 24 9 37.5 -0.6 .
1 58 ALA 3 19 17 9 52.9 0.2 .
1 59 HIS 6 36 23 17 73.9 1.4 >sigma
1 60 LYS 7 26 26 16 61.5 0.7 .
1 61 GLU 5 19 17 11 64.7 0.9 .
1 62 SER 4 22 22 13 59.1 0.6 .
1 63 SER 4 26 25 12 48.0 -0.0 .
1 64 PHE 7 93 61 46 75.4 1.5 >sigma
1 65 ASP 4 38 32 19 59.4 0.6 .
1 66 ILE 6 62 67 32 47.8 -0.1 .
1 67 ILE 6 64 73 40 54.8 0.3 .
1 68 LEU 7 55 68 33 48.5 -0.0 .
1 69 SER 4 43 31 20 64.5 0.9 .
1 70 GLY 3 18 17 9 52.9 0.2 .
1 71 LEU 7 27 53 18 34.0 -0.9 .
1 72 VAL 5 34 39 19 48.7 -0.0 .
1 73 PRO 5 12 13 9 69.2 1.2 >sigma
1 74 GLY 3 10 11 6 54.5 0.3 .
1 75 SER 4 17 20 11 55.0 0.4 .
1 76 THR 4 39 29 23 79.3 1.7 >sigma
1 77 THR 4 28 23 16 69.6 1.2 >sigma
1 78 LEU 7 25 57 13 22.8 -1.5 >sigma
1 79 HIS 6 60 43 30 69.8 1.2 >sigma
1 80 SER 4 21 29 14 48.3 -0.0 .
1 81 ALA 3 15 18 7 38.9 -0.6 .
1 82 GLU 5 15 19 9 47.4 -0.1 .
1 83 ILE 6 28 62 23 37.1 -0.7 .
1 84 LEU 7 56 66 35 53.0 0.2 .
1 85 ALA 3 17 15 9 60.0 0.6 .
1 86 GLU 5 22 31 14 45.2 -0.2 .
1 87 ILE 6 34 65 23 35.4 -0.8 .
1 88 ALA 3 19 33 15 45.5 -0.2 .
1 89 ARG 7 20 29 11 37.9 -0.6 .
1 90 ILE 6 64 57 33 57.9 0.5 .
1 91 LEU 7 48 78 29 37.2 -0.7 .
1 92 ARG 7 36 38 22 57.9 0.5 .
1 93 PRO 5 21 32 17 53.1 0.2 .
1 94 GLY 3 19 21 10 47.6 -0.1 .
1 95 GLY 3 29 20 13 65.0 0.9 .
1 96 CYS 4 41 26 23 88.5 2.3 >sigma
1 97 LEU 7 40 76 21 27.6 -1.2 >sigma
1 98 PHE 7 58 66 36 54.5 0.3 .
1 99 LEU 7 73 61 35 57.4 0.5 .
1 100 LYS 7 33 52 16 30.8 -1.0 >sigma
1 101 GLU 5 32 40 20 50.0 0.1 .
1 102 PRO 5 24 53 19 35.8 -0.7 .
1 103 VAL 5 43 46 31 67.4 1.1 >sigma
1 104 GLU 5 31 45 21 46.7 -0.1 .
1 105 THR 4 24 13 11 84.6 2.0 >sigma
1 106 ALA 3 21 17 14 82.4 1.9 >sigma
1 107 VAL 5 23 34 13 38.2 -0.6 .
1 108 ASP 4 13 11 5 45.5 -0.2 .
1 109 ASN 6 5 19 2 10.5 -2.2 >sigma
1 110 ASN 6 8 17 3 17.6 -1.8 >sigma
1 111 SER 4 20 19 12 63.2 0.8 .
1 112 LYS 7 12 20 7 35.0 -0.8 .
1 113 VAL 5 39 45 20 44.4 -0.3 .
1 114 LYS 7 13 53 7 13.2 -2.0 >sigma
1 115 THR 4 36 35 18 51.4 0.1 .
1 116 ALA 3 29 25 18 72.0 1.3 >sigma
1 117 SER 4 18 15 8 53.3 0.3 .
1 118 LYS 7 19 61 14 23.0 -1.5 >sigma
1 119 LEU 7 33 62 21 33.9 -0.9 .
1 120 CYS 4 23 23 14 60.9 0.7 .
1 121 SER 4 17 21 9 42.9 -0.3 .
1 122 ALA 3 19 33 12 36.4 -0.7 .
1 123 LEU 7 32 86 23 26.7 -1.3 >sigma
1 124 THR 4 28 30 18 60.0 0.6 .
1 125 LEU 7 26 21 15 71.4 1.3 >sigma
1 126 SER 4 27 23 16 69.6 1.2 >sigma
1 127 GLY 3 11 9 4 44.4 -0.3 .
1 128 LEU 7 48 74 23 31.1 -1.0 >sigma
1 129 VAL 5 49 41 28 68.3 1.1 >sigma
1 130 GLU 5 22 21 10 47.6 -0.1 .
1 131 VAL 5 43 51 28 54.9 0.3 .
1 132 LYS 7 23 25 12 48.0 -0.0 .
1 133 GLU 5 25 29 15 51.7 0.2 .
1 134 LEU 7 42 56 22 39.3 -0.5 .
1 135 GLN 7 34 38 16 42.1 -0.4 .
1 136 ARG 7 30 26 18 69.2 1.2 >sigma
1 137 GLU 5 33 32 22 68.8 1.1 >sigma
1 138 PRO 5 15 13 8 61.5 0.7 .
1 139 LEU 7 58 52 34 65.4 0.9 .
1 140 THR 4 29 24 21 87.5 2.2 >sigma
1 141 PRO 5 16 14 9 64.3 0.9 .
1 142 GLU 5 13 18 10 55.6 0.4 .
1 143 GLU 5 38 36 28 77.8 1.7 >sigma
1 144 VAL 5 34 39 19 48.7 -0.0 .
1 145 GLN 7 21 32 11 34.4 -0.8 .
1 146 SER 4 27 22 12 54.5 0.3 .
1 147 VAL 5 43 61 26 42.6 -0.4 .
1 148 ARG 7 22 41 13 31.7 -1.0 .
1 149 GLU 5 25 21 13 61.9 0.7 .
1 150 HIS 6 24 26 14 53.8 0.3 .
1 151 LEU 7 23 50 16 32.0 -1.0 .
1 152 GLY 3 14 15 9 60.0 0.6 .
1 153 HIS 6 35 46 16 34.8 -0.8 .
1 154 GLU 5 15 21 6 28.6 -1.2 >sigma
1 155 SER 4 23 25 12 48.0 -0.0 .
1 156 ASP 4 12 11 5 45.5 -0.2 .
1 157 ASN 6 21 20 12 60.0 0.6 .
1 158 LEU 7 34 57 22 38.6 -0.6 .
1 159 LEU 7 34 50 19 38.0 -0.6 .
1 160 PHE 7 82 68 45 66.2 1.0 .
1 161 VAL 5 41 45 21 46.7 -0.1 .
1 162 GLN 7 35 60 18 30.0 -1.1 >sigma
1 163 ILE 6 47 60 25 41.7 -0.4 .
1 164 THR 4 42 44 26 59.1 0.6 .
1 165 GLY 3 36 28 19 67.9 1.1 >sigma
1 166 LYS 7 47 26 17 65.4 0.9 .
1 167 LYS 7 29 67 19 28.4 -1.2 >sigma
1 168 PRO 5 27 28 17 60.7 0.7 .
1 169 ASN 6 26 24 14 58.3 0.5 .
1 170 PHE 7 12 9 7 77.8 1.7 >sigma
1 171 GLU 5 7 8 3 37.5 -0.6 .
1 172 VAL 5 8 12 5 41.7 -0.4 .
1 173 GLY 3 4 8 3 37.5 -0.6 .
1 174 SER 4 2 9 2 22.2 -1.5 >sigma
1 175 SER 4 4 8 2 25.0 -1.4 >sigma
1 176 ARG 7 4 5 1 20.0 -1.6 >sigma
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 10:34:23 AM GMT (wattos1)