NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574563 |
2m2u   |
18934 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m2u
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 177
_NOE_completeness_stats.Total_atom_count 3048
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1053
_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 33.7
_NOE_completeness_stats.Constraint_unexpanded_count 3023
_NOE_completeness_stats.Constraint_count 3023
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2823
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 214
_NOE_completeness_stats.Constraint_intraresidue_count 1136
_NOE_completeness_stats.Constraint_surplus_count 17
_NOE_completeness_stats.Constraint_observed_count 1656
_NOE_completeness_stats.Constraint_expected_count 2807
_NOE_completeness_stats.Constraint_matched_count 945
_NOE_completeness_stats.Constraint_unmatched_count 711
_NOE_completeness_stats.Constraint_exp_nonobs_count 1862
_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 699 849 448 52.8 1.0 .
medium-range 436 645 201 31.2 -0.2 .
long-range 521 1313 296 22.5 -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 32 13 2 5 0 1 2 1 2 0 . 0 40.6 40.6
shell 2.00 2.50 306 195 50 42 47 12 10 14 17 3 . 0 63.7 61.5
shell 2.50 3.00 521 239 0 19 98 31 40 13 32 5 . 1 45.9 52.0
shell 3.00 3.50 717 225 0 4 17 74 42 25 53 10 . 0 31.4 42.6
shell 3.50 4.00 1231 273 0 0 2 43 96 47 71 13 . 1 22.2 33.7
shell 4.00 4.50 2008 329 0 0 0 1 31 175 82 40 . 0 16.4 26.5
shell 4.50 5.00 2663 250 0 0 0 0 0 48 160 38 . 4 9.4 20.4
shell 5.00 5.50 3203 94 0 0 0 0 0 0 25 65 . 4 2.9 15.1
shell 5.50 6.00 3821 30 0 0 0 0 0 0 3 15 . 12 0.8 11.4
shell 6.00 6.50 4210 6 0 0 0 0 0 0 0 3 . 3 0.1 8.8
shell 6.50 7.00 4725 2 0 0 0 0 0 0 0 0 . 2 0.0 7.1
shell 7.00 7.50 5161 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 7.50 8.00 5545 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.00 8.50 5977 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 6362 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 46482 1656 52 70 164 162 221 323 445 192 . 27 . .
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 4 10 4 40.0 0.3 .
1 2 LEU 7 27 49 18 36.7 0.1 .
1 3 THR 4 29 23 16 69.6 2.6 >sigma
1 4 LEU 7 20 26 13 50.0 1.1 >sigma
1 5 ILE 6 20 20 9 45.0 0.7 .
1 6 GLN 7 28 47 20 42.6 0.5 .
1 7 GLY 3 26 30 15 50.0 1.1 >sigma
1 8 LYS 7 21 25 12 48.0 0.9 .
1 9 LYS 7 19 33 11 33.3 -0.2 .
1 10 ILE 6 41 68 24 35.3 -0.0 .
1 11 VAL 5 44 56 27 48.2 0.9 .
1 12 ASN 6 18 22 12 54.5 1.4 >sigma
1 13 HIS 6 18 20 9 45.0 0.7 .
1 14 LEU 7 28 54 17 31.5 -0.3 .
1 15 ARG 7 21 43 12 27.9 -0.6 .
1 16 SER 4 12 14 6 42.9 0.5 .
1 17 ARG 7 16 33 12 36.4 0.1 .
1 18 LEU 7 22 50 12 24.0 -0.9 .
1 19 ALA 3 28 31 16 51.6 1.2 >sigma
1 20 PHE 7 38 63 15 23.8 -0.9 .
1 21 GLU 5 25 34 14 41.2 0.4 .
1 22 TYR 6 35 39 15 38.5 0.2 .
1 23 ASN 6 15 11 5 45.5 0.7 .
1 24 GLY 3 11 10 5 50.0 1.1 >sigma
1 25 GLN 7 24 16 9 56.3 1.6 >sigma
1 26 LEU 7 18 25 8 32.0 -0.3 .
1 27 ILE 6 33 33 15 45.5 0.7 .
1 28 LYS 7 18 13 8 61.5 2.0 >sigma
1 29 ILE 6 35 59 19 32.2 -0.3 .
1 30 LEU 7 25 25 9 36.0 0.0 .
1 31 SER 4 19 28 9 32.1 -0.3 .
1 32 LYS 7 11 18 7 38.9 0.2 .
1 33 ASN 6 14 26 10 38.5 0.2 .
1 34 ILE 6 37 56 20 35.7 0.0 .
1 35 VAL 5 35 29 17 58.6 1.7 >sigma
1 36 ALA 3 20 27 13 48.1 0.9 .
1 37 VAL 5 33 53 20 37.7 0.2 .
1 38 GLY 3 24 18 11 61.1 1.9 >sigma
1 39 SER 4 10 27 3 11.1 -1.8 >sigma
1 40 LEU 7 18 40 10 25.0 -0.8 .
1 41 ARG 7 16 29 8 27.6 -0.6 .
1 42 ARG 7 12 34 5 14.7 -1.6 >sigma
1 43 GLU 5 11 21 7 33.3 -0.2 .
1 44 GLU 5 10 29 5 17.2 -1.4 >sigma
1 45 LYS 7 7 15 5 33.3 -0.2 .
1 46 MET 6 18 20 11 55.0 1.5 >sigma
1 47 LEU 7 21 44 11 25.0 -0.8 .
1 48 ASN 6 5 16 5 31.3 -0.3 .
1 49 ASP 4 13 19 7 36.8 0.1 .
1 50 VAL 5 22 43 14 32.6 -0.2 .
1 51 ASP 4 20 27 15 55.6 1.5 >sigma
1 52 LEU 7 37 53 22 41.5 0.4 .
1 53 LEU 7 35 55 15 27.3 -0.6 .
1 54 ILE 6 30 57 18 31.6 -0.3 .
1 55 ILE 6 26 48 16 33.3 -0.2 .
1 56 VAL 5 26 49 12 24.5 -0.8 .
1 57 PRO 5 4 21 4 19.0 -1.2 >sigma
1 58 GLU 5 16 31 11 35.5 -0.0 .
1 59 LYS 7 14 31 11 35.5 -0.0 .
1 60 LYS 7 15 27 11 40.7 0.4 .
1 61 LEU 7 25 38 13 34.2 -0.1 .
1 62 LEU 7 23 63 17 27.0 -0.7 .
1 63 LYS 7 11 26 8 30.8 -0.4 .
1 64 HIS 6 19 35 11 31.4 -0.3 .
1 65 VAL 5 30 45 20 44.4 0.7 .
1 66 LEU 7 15 23 8 34.8 -0.1 .
1 67 PRO 5 10 22 9 40.9 0.4 .
1 68 ASN 6 19 19 10 52.6 1.3 >sigma
1 69 ILE 6 24 39 9 23.1 -0.9 .
1 70 ARG 7 17 25 8 32.0 -0.3 .
1 71 ILE 6 24 60 18 30.0 -0.4 .
1 72 LYS 7 12 21 6 28.6 -0.5 .
1 73 GLY 3 7 5 4 80.0 3.3 >sigma
1 74 LEU 7 25 47 17 36.2 0.0 .
1 75 SER 4 14 16 9 56.3 1.6 >sigma
1 76 PHE 7 26 51 18 35.3 -0.0 .
1 77 SER 4 12 20 7 35.0 -0.0 .
1 78 VAL 5 11 21 6 28.6 -0.5 .
1 79 LYS 7 15 25 7 28.0 -0.6 .
1 80 VAL 5 12 13 4 30.8 -0.4 .
1 81 CYS 4 11 21 3 14.3 -1.6 >sigma
1 82 GLY 3 10 9 3 33.3 -0.2 .
1 83 GLU 5 5 14 3 21.4 -1.1 >sigma
1 84 ARG 7 6 14 4 28.6 -0.5 .
1 85 LYS 7 9 34 6 17.6 -1.4 >sigma
1 86 CYS 4 10 26 6 23.1 -0.9 .
1 87 VAL 5 14 31 8 25.8 -0.7 .
1 88 LEU 7 20 56 16 28.6 -0.5 .
1 89 PHE 7 15 29 9 31.0 -0.3 .
1 90 ILE 6 30 59 20 33.9 -0.1 .
1 91 GLU 5 18 26 12 46.2 0.8 .
1 92 TRP 10 16 38 6 15.8 -1.5 >sigma
1 93 GLU 5 8 14 4 28.6 -0.5 .
1 94 LYS 7 8 9 2 22.2 -1.0 >sigma
1 95 LYS 7 8 22 6 27.3 -0.6 .
1 96 THR 4 9 19 8 42.1 0.5 .
1 97 TYR 6 26 41 11 26.8 -0.7 .
1 98 GLN 7 12 22 8 36.4 0.1 .
1 99 LEU 7 23 56 17 30.4 -0.4 .
1 100 ASP 4 19 20 14 70.0 2.6 >sigma
1 101 LEU 7 23 45 14 31.1 -0.3 .
1 102 PHE 7 27 49 17 34.7 -0.1 .
1 103 THR 4 17 31 14 45.2 0.7 .
1 104 ALA 3 22 26 13 50.0 1.1 >sigma
1 105 LEU 7 26 46 15 32.6 -0.2 .
1 106 ALA 3 15 21 8 38.1 0.2 .
1 107 GLU 5 12 20 9 45.0 0.7 .
1 108 GLU 5 26 32 14 43.8 0.6 .
1 109 LYS 7 13 35 4 11.4 -1.8 >sigma
1 110 PRO 5 16 49 5 10.2 -1.9 >sigma
1 111 TYR 6 42 59 24 40.7 0.4 .
1 112 ALA 3 30 29 12 41.4 0.4 .
1 113 ILE 6 29 47 16 34.0 -0.1 .
1 114 PHE 7 27 53 15 28.3 -0.6 .
1 115 HIS 6 20 30 14 46.7 0.8 .
1 116 PHE 7 26 46 16 34.8 -0.1 .
1 117 THR 4 20 26 12 46.2 0.8 .
1 118 GLY 3 10 23 5 21.7 -1.0 >sigma
1 119 PRO 5 12 43 5 11.6 -1.8 >sigma
1 120 VAL 5 16 25 10 40.0 0.3 .
1 121 SER 4 18 22 13 59.1 1.8 >sigma
1 122 TYR 6 23 51 9 17.6 -1.4 >sigma
1 123 LEU 7 26 44 13 29.5 -0.5 .
1 124 ILE 6 28 27 17 63.0 2.1 >sigma
1 125 ARG 7 18 23 11 47.8 0.9 .
1 126 ILE 6 29 55 15 27.3 -0.6 .
1 127 ARG 7 20 27 11 40.7 0.4 .
1 128 ALA 3 19 19 9 47.4 0.9 .
1 129 ALA 3 18 23 10 43.5 0.6 .
1 130 LEU 7 29 68 16 23.5 -0.9 .
1 131 LYS 7 16 25 9 36.0 0.0 .
1 132 LYS 7 12 21 7 33.3 -0.2 .
1 133 LYS 7 15 27 9 33.3 -0.2 .
1 134 ASN 6 11 18 7 38.9 0.2 .
1 135 TYR 6 28 39 15 38.5 0.2 .
1 136 LYS 7 15 30 7 23.3 -0.9 .
1 137 LEU 7 22 42 12 28.6 -0.5 .
1 138 ASN 6 18 29 12 41.4 0.4 .
1 139 GLN 7 16 14 6 42.9 0.5 .
1 140 TYR 6 16 20 10 50.0 1.1 >sigma
1 141 GLY 3 27 22 15 68.2 2.5 >sigma
1 142 LEU 7 26 47 12 25.5 -0.8 .
1 143 PHE 7 31 49 15 30.6 -0.4 .
1 144 LYS 7 15 25 9 36.0 0.0 .
1 145 ASN 6 3 16 2 12.5 -1.7 >sigma
1 146 GLN 7 4 9 2 22.2 -1.0 >sigma
1 147 THR 4 17 11 6 54.5 1.4 >sigma
1 148 LEU 7 34 30 17 56.7 1.6 >sigma
1 149 VAL 5 28 31 10 32.3 -0.3 .
1 150 PRO 5 8 18 6 33.3 -0.2 .
1 151 LEU 7 20 40 10 25.0 -0.8 .
1 152 LYS 7 8 18 4 22.2 -1.0 >sigma
1 153 ILE 6 37 63 23 36.5 0.1 .
1 154 THR 4 8 18 7 38.9 0.2 .
1 155 THR 4 16 31 11 35.5 -0.0 .
1 156 GLU 5 10 26 4 15.4 -1.5 >sigma
1 157 LYS 7 19 38 11 28.9 -0.5 .
1 158 GLU 5 23 38 16 42.1 0.5 .
1 159 LEU 7 28 79 23 29.1 -0.5 .
1 160 ILE 6 22 64 14 21.9 -1.0 >sigma
1 161 LYS 7 10 27 9 33.3 -0.2 .
1 162 GLU 5 12 27 10 37.0 0.1 .
1 163 LEU 7 20 53 15 28.3 -0.6 .
1 164 GLY 3 11 10 8 80.0 3.3 >sigma
1 165 PHE 7 13 48 8 16.7 -1.4 >sigma
1 166 THR 4 2 11 2 18.2 -1.3 >sigma
1 167 TYR 6 12 35 7 20.0 -1.2 >sigma
1 168 ARG 7 7 13 3 23.1 -0.9 .
1 169 ILE 6 18 41 14 34.1 -0.1 .
1 170 PRO 5 7 38 4 10.5 -1.9 >sigma
1 171 LYS 7 23 44 17 38.6 0.2 .
1 172 LYS 7 17 25 13 52.0 1.2 >sigma
1 173 ARG 7 13 24 7 29.2 -0.5 .
1 174 LEU 7 11 39 1 2.6 -2.5 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 11:25:31 PM GMT (wattos1)