NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
536442 |
2lb6   |
17447 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lb6
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 176
_NOE_completeness_stats.Total_atom_count 2781
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 979
_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 58.6
_NOE_completeness_stats.Constraint_unexpanded_count 3806
_NOE_completeness_stats.Constraint_count 3806
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2696
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 793
_NOE_completeness_stats.Constraint_surplus_count 267
_NOE_completeness_stats.Constraint_observed_count 2746
_NOE_completeness_stats.Constraint_expected_count 2478
_NOE_completeness_stats.Constraint_matched_count 1452
_NOE_completeness_stats.Constraint_unmatched_count 1294
_NOE_completeness_stats.Constraint_exp_nonobs_count 1026
_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 966 736 495 67.3 0.9 .
medium-range 542 463 272 58.7 -0.1 .
long-range 1238 1279 685 53.6 -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 51 44 0 9 15 11 9 0 0 0 . 0 86.3 86.3
shell 2.00 2.50 316 250 0 43 109 61 25 11 1 0 . 0 79.1 80.1
shell 2.50 3.00 451 311 0 22 89 110 54 31 5 0 . 0 69.0 74.0
shell 3.00 3.50 628 358 0 1 52 120 121 47 14 3 . 0 57.0 66.6
shell 3.50 4.00 1032 489 0 0 4 107 228 118 30 2 . 0 47.4 58.6
shell 4.00 4.50 1660 604 0 0 1 9 186 291 100 17 . 0 36.4 49.7
shell 4.50 5.00 2186 431 0 0 0 2 18 189 169 53 . 0 19.7 39.3
shell 5.00 5.50 2594 209 0 0 0 0 2 9 112 86 . 0 8.1 30.2
shell 5.50 6.00 3039 45 0 0 0 0 0 2 21 22 . 0 1.5 22.9
shell 6.00 6.50 3356 5 0 0 0 0 0 0 5 0 . 0 0.1 17.9
shell 6.50 7.00 3792 0 0 0 0 0 0 0 0 0 . 0 0.0 14.4
shell 7.00 7.50 4270 0 0 0 0 0 0 0 0 0 . 0 0.0 11.7
shell 7.50 8.00 4627 0 0 0 0 0 0 0 0 0 . 0 0.0 9.8
shell 8.00 8.50 5030 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 8.50 9.00 5404 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
sums . . 38436 2746 0 75 270 420 643 698 457 183 . 0 . .
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 0 2 0 0.0 -2.8 >sigma
1 2 GLY 3 0 4 0 0.0 -2.8 >sigma
1 3 SER 4 0 5 0 0.0 -2.8 >sigma
1 4 SER 4 0 6 0 0.0 -2.8 >sigma
1 5 HIS 6 0 6 0 0.0 -2.8 >sigma
1 6 HIS 6 0 6 0 0.0 -2.8 >sigma
1 7 HIS 6 0 7 0 0.0 -2.8 >sigma
1 8 HIS 6 0 7 0 0.0 -2.8 >sigma
1 9 HIS 6 0 6 0 0.0 -2.8 >sigma
1 10 HIS 6 7 8 4 50.0 -0.4 .
1 11 ILE 6 16 12 8 66.7 0.4 .
1 12 GLU 5 14 11 8 72.7 0.7 .
1 13 GLY 3 12 9 6 66.7 0.4 .
1 14 ARG 7 9 7 6 85.7 1.4 >sigma
1 15 GLU 5 9 8 8 100.0 2.0 >sigma
1 16 GLU 5 18 17 13 76.5 0.9 .
1 17 ALA 3 26 21 15 71.4 0.7 .
1 18 SER 4 27 23 17 73.9 0.8 .
1 19 SER 4 30 26 18 69.2 0.5 .
1 20 THR 4 19 20 15 75.0 0.8 .
1 21 GLY 3 11 10 5 50.0 -0.4 .
1 22 ARG 7 6 11 3 27.3 -1.5 >sigma
1 23 ASN 6 11 9 6 66.7 0.4 .
1 24 PHE 7 50 54 31 57.4 -0.0 .
1 25 ASN 6 32 26 19 73.1 0.7 .
1 26 VAL 5 49 40 23 57.5 -0.0 .
1 27 GLU 5 27 23 14 60.9 0.1 .
1 28 LYS 7 47 40 27 67.5 0.5 .
1 29 ILE 6 69 67 40 59.7 0.1 .
1 30 ASN 6 38 31 18 58.1 0.0 .
1 31 GLY 3 26 11 6 54.5 -0.2 .
1 32 GLU 5 18 16 10 62.5 0.2 .
1 33 TRP 10 59 65 38 58.5 0.0 .
1 34 HIS 6 25 24 11 45.8 -0.6 .
1 35 THR 4 33 34 18 52.9 -0.2 .
1 36 ILE 6 60 66 36 54.5 -0.2 .
1 37 ILE 6 57 57 36 63.2 0.3 .
1 38 LEU 7 58 56 31 55.4 -0.1 .
1 39 ALA 3 46 36 22 61.1 0.2 .
1 40 SER 4 42 32 25 78.1 1.0 .
1 41 ASP 4 23 22 12 54.5 -0.2 .
1 42 LYS 7 47 48 20 41.7 -0.8 .
1 43 ARG 7 38 30 16 53.3 -0.2 .
1 44 GLU 5 24 17 11 64.7 0.3 .
1 45 LYS 7 40 60 24 40.0 -0.9 .
1 46 ILE 6 66 65 32 49.2 -0.4 .
1 47 GLU 5 24 22 10 45.5 -0.6 .
1 48 ASP 4 13 11 6 54.5 -0.2 .
1 49 ASN 6 7 9 3 33.3 -1.2 >sigma
1 50 GLY 3 17 15 6 40.0 -0.9 .
1 51 ASN 6 12 15 7 46.7 -0.6 .
1 52 PHE 7 65 63 32 50.8 -0.4 .
1 53 ARG 7 24 31 13 41.9 -0.8 .
1 54 LEU 7 46 43 23 53.5 -0.2 .
1 55 PHE 7 10 20 4 20.0 -1.9 >sigma
1 56 LEU 7 56 52 29 55.8 -0.1 .
1 57 GLU 5 16 25 10 40.0 -0.9 .
1 58 GLN 7 24 27 12 44.4 -0.7 .
1 59 ILE 6 77 57 39 68.4 0.5 .
1 60 HIS 6 43 23 21 91.3 1.6 >sigma
1 61 VAL 5 43 39 21 53.8 -0.2 .
1 62 LEU 7 57 39 28 71.8 0.7 .
1 63 GLU 5 29 20 14 70.0 0.6 .
1 64 ASN 6 28 21 14 66.7 0.4 .
1 65 SER 4 49 25 21 84.0 1.3 >sigma
1 66 LEU 7 68 60 38 63.3 0.3 .
1 67 VAL 5 49 38 24 63.2 0.3 .
1 68 LEU 7 61 58 28 48.3 -0.5 .
1 69 LYS 7 19 31 10 32.3 -1.3 >sigma
1 70 PHE 7 56 63 39 61.9 0.2 .
1 71 HIS 6 26 30 17 56.7 -0.1 .
1 72 THR 4 23 26 14 53.8 -0.2 .
1 73 VAL 5 31 25 17 68.0 0.5 .
1 74 ARG 7 21 14 11 78.6 1.0 >sigma
1 75 ASP 4 20 7 6 85.7 1.4 >sigma
1 76 GLU 5 13 7 7 100.0 2.0 >sigma
1 77 GLU 5 21 10 8 80.0 1.1 >sigma
1 78 CYS 4 20 9 8 88.9 1.5 >sigma
1 79 SER 4 17 12 9 75.0 0.8 .
1 80 GLU 5 17 15 9 60.0 0.1 .
1 81 LEU 7 44 39 26 66.7 0.4 .
1 82 SER 4 19 15 9 60.0 0.1 .
1 83 MET 6 35 43 21 48.8 -0.4 .
1 84 VAL 5 33 24 11 45.8 -0.6 .
1 85 ALA 3 40 36 27 75.0 0.8 .
1 86 ASP 4 31 16 15 93.8 1.7 >sigma
1 87 LYS 7 34 26 19 73.1 0.7 .
1 88 THR 4 25 18 13 72.2 0.7 .
1 89 GLU 5 11 9 5 55.6 -0.1 .
1 90 LYS 7 19 25 12 48.0 -0.5 .
1 91 ALA 3 17 13 9 69.2 0.5 .
1 92 GLY 3 16 12 7 58.3 0.0 .
1 93 GLU 5 25 27 13 48.1 -0.5 .
1 94 TYR 6 49 47 33 70.2 0.6 .
1 95 SER 4 29 19 17 89.5 1.5 >sigma
1 96 VAL 5 55 46 30 65.2 0.4 .
1 97 THR 4 20 12 10 83.3 1.2 >sigma
1 98 TYR 6 40 39 22 56.4 -0.1 .
1 99 ASP 4 10 11 9 81.8 1.2 >sigma
1 100 GLY 3 19 21 12 57.1 -0.0 .
1 101 PHE 7 17 17 10 58.8 0.0 .
1 102 ASN 6 40 33 17 51.5 -0.3 .
1 103 THR 4 31 25 17 68.0 0.5 .
1 104 PHE 7 59 57 35 61.4 0.2 .
1 105 THR 4 23 25 12 48.0 -0.5 .
1 106 ILE 6 56 58 33 56.9 -0.1 .
1 107 PRO 5 31 36 20 55.6 -0.1 .
1 108 LYS 7 30 44 16 36.4 -1.1 >sigma
1 109 THR 4 53 37 27 73.0 0.7 .
1 110 ASP 4 26 16 9 56.3 -0.1 .
1 111 TYR 6 64 51 32 62.7 0.2 .
1 112 ASP 4 15 13 6 46.2 -0.6 .
1 113 ASN 6 30 20 13 65.0 0.3 .
1 114 PHE 7 70 62 40 64.5 0.3 .
1 115 LEU 7 89 71 45 63.4 0.3 .
1 116 MET 6 46 54 25 46.3 -0.6 .
1 117 ALA 3 39 29 19 65.5 0.4 .
1 118 HIS 6 30 30 16 53.3 -0.2 .
1 119 LEU 7 59 55 31 56.4 -0.1 .
1 120 ILE 6 54 32 25 78.1 1.0 .
1 121 ASN 6 22 35 13 37.1 -1.0 >sigma
1 122 GLU 5 30 24 16 66.7 0.4 .
1 123 LYS 7 38 33 23 69.7 0.6 .
1 124 ASP 4 20 13 11 84.6 1.3 >sigma
1 125 GLY 3 16 6 6 100.0 2.0 >sigma
1 126 GLU 5 28 16 14 87.5 1.4 >sigma
1 127 THR 4 37 24 21 87.5 1.4 >sigma
1 128 PHE 7 66 62 37 59.7 0.1 .
1 129 GLN 7 44 27 21 77.8 1.0 .
1 130 LEU 7 63 55 31 56.4 -0.1 .
1 131 MET 6 32 41 17 41.5 -0.8 .
1 132 GLY 3 24 19 15 78.9 1.0 >sigma
1 133 LEU 7 75 59 38 64.4 0.3 .
1 134 TYR 6 75 52 36 69.2 0.5 .
1 135 GLY 3 34 31 16 51.6 -0.3 .
1 136 ARG 7 17 16 8 50.0 -0.4 .
1 137 GLU 5 28 22 16 72.7 0.7 .
1 138 PRO 5 18 15 11 73.3 0.7 .
1 139 ASP 4 25 14 13 92.9 1.7 >sigma
1 140 LEU 7 73 65 39 60.0 0.1 .
1 141 SER 4 30 16 14 87.5 1.4 >sigma
1 142 SER 4 18 14 8 57.1 -0.0 .
1 143 ASP 4 24 15 11 73.3 0.7 .
1 144 ILE 6 78 58 40 69.0 0.5 .
1 145 LYS 7 35 34 17 50.0 -0.4 .
1 146 GLU 5 30 25 14 56.0 -0.1 .
1 147 ARG 7 36 38 18 47.4 -0.5 .
1 148 PHE 7 34 55 15 27.3 -1.5 >sigma
1 149 ALA 3 36 29 19 65.5 0.4 .
1 150 GLN 7 17 26 14 53.8 -0.2 .
1 151 LEU 7 38 49 23 46.9 -0.5 .
1 152 CYS 4 39 32 19 59.4 0.1 .
1 153 GLU 5 24 22 14 63.6 0.3 .
1 154 GLU 5 16 21 12 57.1 -0.0 .
1 155 HIS 6 31 29 18 62.1 0.2 .
1 156 GLY 3 14 10 6 60.0 0.1 .
1 157 ILE 6 72 63 41 65.1 0.3 .
1 158 LEU 7 46 35 22 62.9 0.2 .
1 159 ARG 7 30 31 17 54.8 -0.2 .
1 160 GLU 5 16 20 9 45.0 -0.6 .
1 161 ASN 6 43 49 24 49.0 -0.4 .
1 162 ILE 6 62 52 31 59.6 0.1 .
1 163 ILE 6 48 45 22 48.9 -0.4 .
1 164 ASP 4 26 21 15 71.4 0.7 .
1 165 LEU 7 42 47 26 55.3 -0.1 .
1 166 SER 4 23 15 8 53.3 -0.2 .
1 167 ASN 6 13 8 4 50.0 -0.4 .
1 168 ALA 3 23 15 10 66.7 0.4 .
1 169 ASN 6 6 6 1 16.7 -2.0 >sigma
1 170 ARG 7 0 8 0 0.0 -2.8 >sigma
1 171 CYS 4 7 13 5 38.5 -1.0 .
1 172 LEU 7 11 11 6 54.5 -0.2 .
1 173 GLN 7 11 8 6 75.0 0.8 .
1 174 ALA 3 11 8 6 75.0 0.8 .
1 175 ARG 7 9 9 6 66.7 0.4 .
1 176 GLU 5 4 4 3 75.0 0.8 .
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 12:46:49 AM GMT (wattos1)