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 |
|
|
590010 |
2mqn   |
25040 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mqn
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 216
_NOE_completeness_stats.Total_atom_count 3327
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1176
_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 50.9
_NOE_completeness_stats.Constraint_unexpanded_count 3765
_NOE_completeness_stats.Constraint_count 3765
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2938
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 123
_NOE_completeness_stats.Constraint_intraresidue_count 313
_NOE_completeness_stats.Constraint_surplus_count 300
_NOE_completeness_stats.Constraint_observed_count 3029
_NOE_completeness_stats.Constraint_expected_count 2718
_NOE_completeness_stats.Constraint_matched_count 1384
_NOE_completeness_stats.Constraint_unmatched_count 1645
_NOE_completeness_stats.Constraint_exp_nonobs_count 1334
_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 1010 881 497 56.4 1.0 .
medium-range 571 487 244 50.1 -0.3 .
long-range 1448 1350 643 47.6 -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 11 9 0 0 1 4 0 4 0 0 . 0 81.8 81.8
shell 2.00 2.50 327 228 0 0 6 61 113 39 5 4 . 0 69.7 70.1
shell 2.50 3.00 449 281 0 0 4 49 100 85 34 9 . 0 62.6 65.8
shell 3.00 3.50 732 373 0 0 0 5 105 146 100 15 . 2 51.0 58.7
shell 3.50 4.00 1199 493 0 0 0 4 55 208 193 33 . 0 41.1 50.9
shell 4.00 4.50 2041 645 0 0 0 1 20 163 344 109 . 8 31.6 42.6
shell 4.50 5.00 2703 511 0 0 0 0 1 55 259 185 . 11 18.9 34.0
shell 5.00 5.50 3123 315 0 0 0 0 0 11 115 173 . 16 10.1 27.0
shell 5.50 6.00 3728 143 0 0 0 0 0 1 21 89 . 32 3.8 20.9
shell 6.00 6.50 4369 28 0 0 0 0 0 0 0 14 . 14 0.6 16.2
shell 6.50 7.00 4732 3 0 0 0 0 0 0 0 0 . 3 0.1 12.9
shell 7.00 7.50 5214 0 0 0 0 0 0 0 0 0 . 0 0.0 10.6
shell 7.50 8.00 5865 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8
shell 8.00 8.50 6372 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.50 9.00 6825 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
sums . . 47690 3029 0 0 11 124 394 712 1,071 631 . 86 . .
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 ASP 4 5 4 3 75.0 1.3 >sigma
1 2 TYR 6 6 6 4 66.7 0.9 .
1 3 GLY 3 9 7 3 42.9 -0.4 .
1 4 PRO 5 5 8 1 12.5 -2.0 >sigma
1 5 HIS 6 10 8 4 50.0 -0.0 .
1 6 ALA 3 29 24 16 66.7 0.9 .
1 7 ASP 4 17 7 6 85.7 1.9 >sigma
1 8 SER 4 28 22 15 68.2 0.9 .
1 9 PRO 5 20 21 9 42.9 -0.4 .
1 10 VAL 5 56 49 25 51.0 0.0 .
1 11 LEU 7 57 59 32 54.2 0.2 .
1 12 MET 6 53 38 22 57.9 0.4 .
1 13 VAL 5 53 40 24 60.0 0.5 .
1 14 TYR 6 70 38 27 71.1 1.1 >sigma
1 15 GLY 3 19 16 7 43.8 -0.3 .
1 16 LEU 7 52 58 24 41.4 -0.5 .
1 17 ASP 4 21 23 11 47.8 -0.1 .
1 18 GLN 7 29 29 14 48.3 -0.1 .
1 19 SER 4 23 21 12 57.1 0.4 .
1 20 LYS 7 19 31 10 32.3 -1.0 .
1 21 MET 6 43 45 19 42.2 -0.4 .
1 22 ASN 6 23 25 9 36.0 -0.8 .
1 23 CYS 4 45 25 18 72.0 1.1 >sigma
1 24 ASP 4 18 19 9 47.4 -0.2 .
1 25 ARG 7 13 43 9 20.9 -1.6 >sigma
1 26 VAL 5 55 47 29 61.7 0.6 .
1 27 PHE 7 40 41 15 36.6 -0.7 .
1 28 ASN 6 14 28 8 28.6 -1.1 >sigma
1 29 VAL 5 49 52 28 53.8 0.2 .
1 30 PHE 7 64 51 32 62.7 0.7 .
1 31 CYS 4 24 21 10 47.6 -0.1 .
1 32 LEU 7 47 46 21 45.7 -0.2 .
1 33 TYR 6 62 47 27 57.4 0.4 .
1 34 GLY 3 24 20 11 55.0 0.2 .
1 35 ASN 6 20 18 7 38.9 -0.6 .
1 36 VAL 5 28 44 14 31.8 -1.0 .
1 37 GLU 5 31 33 13 39.4 -0.6 .
1 38 LYS 7 48 55 22 40.0 -0.5 .
1 39 VAL 5 69 52 29 55.8 0.3 .
1 40 LYS 7 32 47 18 38.3 -0.6 .
1 41 PHE 7 80 45 33 73.3 1.2 >sigma
1 42 MET 6 20 36 10 27.8 -1.2 >sigma
1 43 LYS 7 9 20 0 0.0 -2.7 >sigma
1 44 SER 4 9 5 1 20.0 -1.6 >sigma
1 45 LYS 7 24 28 6 21.4 -1.5 >sigma
1 46 PRO 5 0 15 0 0.0 -2.7 >sigma
1 47 GLY 3 14 18 6 33.3 -0.9 .
1 48 ALA 3 43 34 24 70.6 1.1 >sigma
1 49 ALA 3 50 31 26 83.9 1.8 >sigma
1 50 MET 6 54 47 26 55.3 0.3 .
1 51 VAL 5 58 45 25 55.6 0.3 .
1 52 GLU 5 22 46 9 19.6 -1.6 >sigma
1 53 MET 6 47 47 21 44.7 -0.3 .
1 54 ALA 3 23 17 10 58.8 0.4 .
1 55 ASP 4 25 17 12 70.6 1.1 >sigma
1 56 GLY 3 17 15 8 53.3 0.2 .
1 57 TYR 6 26 25 13 52.0 0.1 .
1 58 ALA 3 35 35 21 60.0 0.5 .
1 59 VAL 5 52 50 24 48.0 -0.1 .
1 60 ASP 4 26 27 16 59.3 0.5 .
1 61 ARG 7 31 33 13 39.4 -0.6 .
1 62 ALA 3 37 33 19 57.6 0.4 .
1 63 ILE 6 53 47 24 51.1 0.0 .
1 64 THR 4 17 16 8 50.0 -0.0 .
1 65 HIS 6 15 14 8 57.1 0.4 .
1 66 LEU 7 37 41 15 36.6 -0.7 .
1 67 ASN 6 19 20 8 40.0 -0.5 .
1 68 ASN 6 14 10 4 40.0 -0.5 .
1 69 ASN 6 20 17 7 41.2 -0.5 .
1 70 PHE 7 50 46 21 45.7 -0.2 .
1 71 MET 6 52 48 27 56.3 0.3 .
1 72 PHE 7 33 33 13 39.4 -0.6 .
1 73 GLY 3 11 6 4 66.7 0.9 .
1 74 GLN 7 24 20 10 50.0 -0.0 .
1 75 LYS 7 23 14 6 42.9 -0.4 .
1 76 MET 6 29 24 12 50.0 -0.0 .
1 77 ASN 6 28 17 9 52.9 0.1 .
1 78 VAL 5 52 35 22 62.9 0.7 .
1 79 CYS 4 30 11 10 90.9 2.1 >sigma
1 80 VAL 5 46 32 21 65.6 0.8 .
1 81 SER 4 33 22 17 77.3 1.4 >sigma
1 82 LYS 7 10 12 5 41.7 -0.5 .
1 83 GLN 7 22 26 13 50.0 -0.0 .
1 84 PRO 5 16 14 8 57.1 0.4 .
1 85 ALA 3 25 21 12 57.1 0.4 .
1 86 ILE 6 60 64 29 45.3 -0.3 .
1 87 MET 6 10 21 6 28.6 -1.1 >sigma
1 88 PRO 5 0 10 0 0.0 -2.7 >sigma
1 89 GLY 3 0 7 0 0.0 -2.7 >sigma
1 90 GLN 7 0 6 0 0.0 -2.7 >sigma
1 91 SER 4 13 13 5 38.5 -0.6 .
1 92 TYR 6 17 10 6 60.0 0.5 .
1 93 GLY 3 16 9 5 55.6 0.3 .
1 94 LEU 7 63 42 28 66.7 0.9 .
1 95 GLU 5 25 19 13 68.4 1.0 .
1 96 ASP 4 15 20 10 50.0 -0.0 .
1 97 GLY 3 12 8 4 50.0 -0.0 .
1 98 SER 4 20 13 9 69.2 1.0 .
1 99 CYS 4 24 13 11 84.6 1.8 >sigma
1 100 SER 4 38 24 20 83.3 1.7 >sigma
1 101 TYR 6 57 35 21 60.0 0.5 .
1 102 LYS 7 49 34 22 64.7 0.8 .
1 103 ASP 4 19 18 7 38.9 -0.6 .
1 104 PHE 7 54 57 23 40.4 -0.5 .
1 105 SER 4 19 16 6 37.5 -0.7 .
1 106 GLU 5 7 6 3 50.0 -0.0 .
1 107 SER 4 7 9 4 44.4 -0.3 .
1 108 ARG 7 3 7 3 42.9 -0.4 .
1 109 ASN 6 4 5 2 40.0 -0.5 .
1 110 ASN 6 12 10 7 70.0 1.0 >sigma
1 111 ARG 7 5 8 1 12.5 -2.0 >sigma
1 112 PHE 7 32 34 15 44.1 -0.3 .
1 113 SER 4 21 14 9 64.3 0.7 .
1 114 THR 4 31 20 17 85.0 1.8 >sigma
1 115 PRO 5 12 12 8 66.7 0.9 .
1 116 GLU 5 17 19 10 52.6 0.1 .
1 117 GLN 7 31 26 15 57.7 0.4 .
1 118 ALA 3 38 27 20 74.1 1.3 >sigma
1 119 ALA 3 19 14 10 71.4 1.1 >sigma
1 120 LYS 7 15 13 8 61.5 0.6 .
1 121 ASN 6 16 15 6 40.0 -0.5 .
1 122 ARG 7 2 10 1 10.0 -2.1 >sigma
1 123 ILE 6 35 28 15 53.6 0.2 .
1 124 GLN 7 13 10 6 60.0 0.5 .
1 125 HIS 6 3 11 1 9.1 -2.2 >sigma
1 126 PRO 5 10 19 7 36.8 -0.7 .
1 127 SER 4 24 17 11 64.7 0.8 .
1 128 ASN 6 10 14 3 21.4 -1.5 >sigma
1 129 VAL 5 43 36 20 55.6 0.3 .
1 130 LEU 7 47 45 24 53.3 0.2 .
1 131 HIS 6 23 25 10 40.0 -0.5 .
1 132 PHE 7 24 36 9 25.0 -1.3 >sigma
1 133 PHE 7 43 33 18 54.5 0.2 .
1 134 ASN 6 21 13 6 46.2 -0.2 .
1 135 ALA 3 38 26 17 65.4 0.8 .
1 136 PRO 5 30 29 14 48.3 -0.1 .
1 137 LEU 7 38 28 18 64.3 0.7 .
1 138 GLU 5 24 17 11 64.7 0.8 .
1 139 VAL 5 51 40 30 75.0 1.3 >sigma
1 140 THR 4 40 19 17 89.5 2.1 >sigma
1 141 GLU 5 41 30 24 80.0 1.6 >sigma
1 142 GLU 5 30 16 14 87.5 2.0 >sigma
1 143 ASN 6 31 27 14 51.9 0.1 .
1 144 PHE 7 75 47 32 68.1 0.9 .
1 145 PHE 7 36 39 22 56.4 0.3 .
1 146 GLU 5 18 21 10 47.6 -0.1 .
1 147 ILE 6 60 51 27 52.9 0.1 .
1 148 CYS 4 21 24 13 54.2 0.2 .
1 149 ASP 4 18 14 11 78.6 1.5 >sigma
1 150 GLU 5 26 16 11 68.8 1.0 .
1 151 LEU 7 37 44 18 40.9 -0.5 .
1 152 GLY 3 11 10 5 50.0 -0.0 .
1 153 VAL 5 38 41 23 56.1 0.3 .
1 154 LYS 7 24 24 11 45.8 -0.2 .
1 155 ARG 7 5 28 2 7.1 -2.3 >sigma
1 156 PRO 5 36 37 18 48.6 -0.1 .
1 157 THR 4 23 17 13 76.5 1.4 >sigma
1 158 SER 4 31 18 13 72.2 1.2 >sigma
1 159 VAL 5 42 37 24 64.9 0.8 .
1 160 LYS 7 44 38 24 63.2 0.7 .
1 161 VAL 5 40 28 17 60.7 0.5 .
1 162 PHE 7 19 14 9 64.3 0.7 .
1 163 SER 4 7 9 4 44.4 -0.3 .
1 164 GLY 3 4 5 2 40.0 -0.5 .
1 165 LYS 7 1 7 1 14.3 -1.9 >sigma
1 166 SER 4 0 7 0 0.0 -2.7 >sigma
1 167 GLU 5 0 9 0 0.0 -2.7 >sigma
1 168 ARG 7 6 12 5 41.7 -0.5 .
1 169 SER 4 20 15 10 66.7 0.9 .
1 170 SER 4 31 17 10 58.8 0.4 .
1 171 SER 4 30 21 14 66.7 0.9 .
1 172 GLY 3 28 17 11 64.7 0.8 .
1 173 LEU 7 43 37 17 45.9 -0.2 .
1 174 LEU 7 49 51 25 49.0 -0.1 .
1 175 GLU 5 35 31 20 64.5 0.7 .
1 176 TRP 10 73 53 25 47.2 -0.2 .
1 177 ASP 4 19 10 5 50.0 -0.0 .
1 178 SER 4 21 11 8 72.7 1.2 >sigma
1 179 LYS 7 5 8 2 25.0 -1.3 >sigma
1 180 SER 4 13 13 6 46.2 -0.2 .
1 181 ASP 4 25 24 12 50.0 -0.0 .
1 182 ALA 3 38 23 16 69.6 1.0 >sigma
1 183 LEU 7 37 49 18 36.7 -0.7 .
1 184 GLU 5 41 31 19 61.3 0.6 .
1 185 THR 4 45 35 21 60.0 0.5 .
1 186 LEU 7 55 49 23 46.9 -0.2 .
1 187 GLY 3 19 23 10 43.5 -0.4 .
1 188 PHE 7 36 46 16 34.8 -0.8 .
1 189 LEU 7 46 38 18 47.4 -0.2 .
1 190 ASN 6 19 25 6 24.0 -1.4 >sigma
1 191 HIS 6 6 9 1 11.1 -2.1 >sigma
1 192 TYR 6 23 32 9 28.1 -1.2 >sigma
1 193 GLN 7 26 9 8 88.9 2.0 >sigma
1 194 MET 6 43 41 23 56.1 0.3 .
1 195 LYS 7 9 19 7 36.8 -0.7 .
1 196 ASN 6 23 28 9 32.1 -1.0 .
1 197 PRO 5 22 13 9 69.2 1.0 .
1 198 ASN 6 15 13 6 46.2 -0.2 .
1 199 GLY 3 25 13 8 61.5 0.6 .
1 200 PRO 5 23 26 15 57.7 0.4 .
1 201 TYR 6 44 27 20 74.1 1.3 >sigma
1 202 PRO 5 15 10 8 80.0 1.6 >sigma
1 203 TYR 6 58 42 24 57.1 0.4 .
1 204 THR 4 21 14 8 57.1 0.4 .
1 205 LEU 7 31 31 13 41.9 -0.4 .
1 206 LYS 7 17 15 3 20.0 -1.6 >sigma
1 207 LEU 7 33 26 12 46.2 -0.2 .
1 208 CYS 4 24 19 11 57.9 0.4 .
1 209 PHE 7 32 35 19 54.3 0.2 .
1 210 SER 4 19 17 7 41.2 -0.5 .
1 211 THR 4 15 9 3 33.3 -0.9 .
1 212 ALA 3 28 16 10 62.5 0.6 .
1 213 GLN 7 9 7 4 57.1 0.4 .
1 214 HIS 6 10 12 4 33.3 -0.9 .
1 215 ALA 3 25 27 14 51.9 0.1 .
1 216 SER 4 19 12 9 75.0 1.3 >sigma
stop_
save_
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