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 |
|
|
376782 |
1fpw   |
4798 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1fpw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 193
_NOE_completeness_stats.Total_atom_count 3043
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1060
_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 35.0
_NOE_completeness_stats.Constraint_unexpanded_count 1240
_NOE_completeness_stats.Constraint_count 1240
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2099
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 138
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1102
_NOE_completeness_stats.Constraint_expected_count 2099
_NOE_completeness_stats.Constraint_matched_count 734
_NOE_completeness_stats.Constraint_unmatched_count 368
_NOE_completeness_stats.Constraint_exp_nonobs_count 1365
_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 409 889 337 37.9 0.8 .
medium-range 282 550 193 35.1 0.1 .
long-range 411 660 204 30.9 -0.9 .
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 3 1 0 0 0 0 0 0 1 0 . 0 33.3 33.3
shell 2.00 2.50 108 63 0 15 1 14 2 6 8 2 . 15 58.3 57.7
shell 2.50 3.00 393 224 0 15 3 75 14 17 44 8 . 48 57.0 57.1
shell 3.00 3.50 644 228 0 1 3 23 20 24 70 8 . 79 35.4 44.9
shell 3.50 4.00 951 218 0 0 0 13 7 4 103 8 . 83 22.9 35.0
shell 4.00 4.50 1382 158 0 0 0 0 5 6 48 7 . 92 11.4 25.6
shell 4.50 5.00 2121 102 0 0 0 0 0 1 34 1 . 66 4.8 17.7
shell 5.00 5.50 2852 73 0 0 0 0 0 0 14 1 . 58 2.6 12.6
shell 5.50 6.00 3515 29 0 0 0 0 0 0 0 1 . 28 0.8 9.2
shell 6.00 6.50 3636 5 0 0 0 0 0 0 0 0 . 5 0.1 7.1
shell 6.50 7.00 3812 1 0 0 0 0 0 0 0 0 . 1 0.0 5.7
shell 7.00 7.50 4217 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 7.50 8.00 4705 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.00 8.50 4986 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.50 9.00 5128 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 38453 1102 0 31 7 125 48 58 322 36 . 475 . .
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 1 0 0.0 -2.0 >sigma
1 2 GLY 3 0 4 0 0.0 -2.0 >sigma
1 3 ALA 3 0 6 0 0.0 -2.0 >sigma
1 4 LYS 7 0 8 0 0.0 -2.0 >sigma
1 5 THR 4 0 9 0 0.0 -2.0 >sigma
1 6 SER 4 2 8 2 25.0 -0.5 .
1 7 LYS 7 4 9 4 44.4 0.7 .
1 8 LEU 7 20 33 11 33.3 0.0 .
1 9 SER 4 9 12 4 33.3 0.0 .
1 10 LYS 7 3 13 3 23.1 -0.6 .
1 11 ASP 4 4 12 2 16.7 -1.0 >sigma
1 12 ASP 4 10 15 6 40.0 0.4 .
1 13 LEU 7 15 24 10 41.7 0.5 .
1 14 THR 4 4 12 4 33.3 0.0 .
1 15 CYS 4 7 13 6 46.2 0.8 .
1 16 LEU 7 10 22 8 36.4 0.2 .
1 17 LYS 7 8 11 5 45.5 0.7 .
1 18 GLN 7 4 10 3 30.0 -0.2 .
1 19 SER 4 6 11 4 36.4 0.2 .
1 20 THR 4 15 22 12 54.5 1.3 >sigma
1 21 TYR 6 6 9 4 44.4 0.7 .
1 22 PHE 7 16 25 9 36.0 0.2 .
1 23 ASP 4 7 8 3 37.5 0.3 .
1 24 ARG 7 7 18 4 22.2 -0.7 .
1 25 ARG 7 5 14 3 21.4 -0.7 .
1 26 GLU 5 7 29 6 20.7 -0.8 .
1 27 ILE 6 18 45 7 15.6 -1.1 >sigma
1 28 GLN 7 7 16 5 31.3 -0.1 .
1 29 GLN 7 7 15 5 33.3 0.0 .
1 30 TRP 10 21 31 12 38.7 0.3 .
1 31 HIS 6 12 29 9 31.0 -0.1 .
1 32 LYS 7 6 13 5 38.5 0.3 .
1 33 GLY 3 6 15 5 33.3 0.0 .
1 34 PHE 7 23 50 16 32.0 -0.1 .
1 35 LEU 7 19 29 13 44.8 0.7 .
1 36 ARG 7 8 14 5 35.7 0.2 .
1 37 ASP 4 7 12 7 58.3 1.5 >sigma
1 38 CYS 4 11 18 6 33.3 0.0 .
1 39 PRO 5 8 11 6 54.5 1.3 >sigma
1 40 SER 4 8 13 6 46.2 0.8 .
1 41 GLY 3 13 20 8 40.0 0.4 .
1 42 GLN 7 17 19 6 31.6 -0.1 .
1 43 LEU 7 20 53 15 28.3 -0.3 .
1 44 ALA 3 11 21 4 19.0 -0.9 .
1 45 ARG 7 14 25 7 28.0 -0.3 .
1 46 GLU 5 4 16 3 18.8 -0.9 .
1 47 ASP 4 8 27 7 25.9 -0.4 .
1 48 PHE 7 33 62 20 32.3 -0.1 .
1 49 VAL 5 14 29 12 41.4 0.5 .
1 50 LYS 7 10 18 8 44.4 0.7 .
1 51 ILE 6 24 31 14 45.2 0.7 .
1 52 TYR 6 24 38 15 39.5 0.4 .
1 53 LYS 7 9 21 7 33.3 0.0 .
1 54 GLN 7 6 14 6 42.9 0.6 .
1 55 PHE 7 10 18 6 33.3 0.0 .
1 56 PHE 7 9 15 5 33.3 0.0 .
1 57 PRO 5 10 15 8 53.3 1.2 >sigma
1 58 PHE 7 6 10 5 50.0 1.0 >sigma
1 59 GLY 3 5 10 5 50.0 1.0 >sigma
1 60 SER 4 8 9 2 22.2 -0.7 .
1 61 PRO 5 19 37 8 21.6 -0.7 .
1 62 GLU 5 9 15 6 40.0 0.4 .
1 63 ASP 4 11 21 8 38.1 0.3 .
1 64 PHE 7 19 40 15 37.5 0.3 .
1 65 ALA 3 30 34 23 67.6 2.1 >sigma
1 66 ASN 6 11 16 10 62.5 1.8 >sigma
1 67 HIS 6 25 33 14 42.4 0.6 .
1 68 LEU 7 11 45 9 20.0 -0.8 .
1 69 PHE 7 34 49 15 30.6 -0.2 .
1 70 THR 4 8 12 5 41.7 0.5 .
1 71 VAL 5 11 29 5 17.2 -1.0 .
1 72 PHE 7 16 43 10 23.3 -0.6 .
1 73 ASP 4 6 11 4 36.4 0.2 .
1 74 LYS 7 10 9 5 55.6 1.4 >sigma
1 75 ASP 4 7 11 5 45.5 0.7 .
1 76 ASN 6 8 9 5 55.6 1.4 >sigma
1 77 ASN 6 5 16 4 25.0 -0.5 .
1 78 GLY 3 9 14 5 35.7 0.2 .
1 79 PHE 7 18 26 10 38.5 0.3 .
1 80 ILE 6 15 48 10 20.8 -0.8 .
1 81 HIS 6 10 19 4 21.1 -0.7 .
1 82 PHE 7 27 56 17 30.4 -0.2 .
1 83 GLU 5 17 29 10 34.5 0.1 .
1 84 GLU 5 6 33 5 15.2 -1.1 >sigma
1 85 PHE 7 19 56 15 26.8 -0.4 .
1 86 ILE 6 23 43 13 30.2 -0.2 .
1 87 THR 4 12 21 9 42.9 0.6 .
1 88 VAL 5 18 45 16 35.6 0.1 .
1 89 LEU 7 31 36 17 47.2 0.9 .
1 90 SER 4 5 18 5 27.8 -0.3 .
1 91 THR 4 6 22 5 22.7 -0.6 .
1 92 THR 4 5 16 3 18.8 -0.9 .
1 93 SER 4 6 12 3 25.0 -0.5 .
1 94 ARG 7 4 9 1 11.1 -1.3 >sigma
1 95 GLY 3 3 8 0 0.0 -2.0 >sigma
1 96 THR 4 0 7 0 0.0 -2.0 >sigma
1 97 LEU 7 0 12 0 0.0 -2.0 >sigma
1 98 GLU 5 0 16 0 0.0 -2.0 >sigma
1 99 GLU 5 1 14 1 7.1 -1.6 >sigma
1 100 LYS 7 5 18 5 27.8 -0.3 .
1 101 LEU 7 16 34 10 29.4 -0.2 .
1 102 SER 4 7 18 6 33.3 0.0 .
1 103 TRP 10 10 33 7 21.2 -0.7 .
1 104 ALA 3 15 25 10 40.0 0.4 .
1 105 PHE 7 44 56 28 50.0 1.0 >sigma
1 106 GLU 5 11 19 11 57.9 1.5 >sigma
1 107 LEU 7 33 48 13 27.1 -0.4 .
1 108 TYR 6 36 44 21 47.7 0.9 .
1 109 ASP 4 16 27 14 51.9 1.1 >sigma
1 110 LEU 7 12 26 7 26.9 -0.4 .
1 111 ASN 6 4 15 4 26.7 -0.4 .
1 112 HIS 6 6 10 5 50.0 1.0 >sigma
1 113 ASP 4 6 11 6 54.5 1.3 >sigma
1 114 GLY 3 8 9 5 55.6 1.4 >sigma
1 115 TYR 6 23 32 13 40.6 0.5 .
1 116 ILE 6 52 58 32 55.2 1.3 >sigma
1 117 THR 4 11 29 10 34.5 0.1 .
1 118 PHE 7 8 19 7 36.8 0.2 .
1 119 ASP 4 7 18 7 38.9 0.3 .
1 120 GLU 5 14 40 10 25.0 -0.5 .
1 121 MET 6 17 52 12 23.1 -0.6 .
1 122 LEU 7 20 39 13 33.3 0.0 .
1 123 THR 4 13 25 13 52.0 1.1 >sigma
1 124 ILE 6 39 50 26 52.0 1.1 >sigma
1 125 VAL 5 19 53 15 28.3 -0.3 .
1 126 ALA 3 14 27 11 40.7 0.5 .
1 127 SER 4 21 31 16 51.6 1.1 >sigma
1 128 VAL 5 19 27 8 29.6 -0.2 .
1 129 TYR 6 22 37 15 40.5 0.4 .
1 130 LYS 7 13 11 8 72.7 2.4 >sigma
1 131 MET 6 12 25 8 32.0 -0.1 .
1 132 MET 6 4 9 3 33.3 0.0 .
1 133 GLY 3 2 7 1 14.3 -1.1 >sigma
1 134 SER 4 2 7 0 0.0 -2.0 >sigma
1 135 MET 6 6 9 3 33.3 0.0 .
1 136 VAL 5 7 10 6 60.0 1.6 >sigma
1 137 THR 4 7 9 7 77.8 2.7 >sigma
1 138 LEU 7 5 11 4 36.4 0.2 .
1 139 ASN 6 1 11 0 0.0 -2.0 >sigma
1 140 GLU 5 0 8 0 0.0 -2.0 >sigma
1 141 ASP 4 0 8 0 0.0 -2.0 >sigma
1 142 GLU 5 0 9 0 0.0 -2.0 >sigma
1 143 ALA 3 4 12 1 8.3 -1.5 >sigma
1 144 THR 4 12 13 6 46.2 0.8 .
1 145 PRO 5 14 35 11 31.4 -0.1 .
1 146 GLU 5 18 22 12 54.5 1.3 >sigma
1 147 MET 6 10 17 6 35.3 0.1 .
1 148 ARG 7 14 25 10 40.0 0.4 .
1 149 VAL 5 20 49 17 34.7 0.1 .
1 150 LYS 7 10 18 9 50.0 1.0 >sigma
1 151 LYS 7 11 17 8 47.1 0.8 .
1 152 ILE 6 33 43 19 44.2 0.7 .
1 153 PHE 7 25 47 19 40.4 0.4 .
1 154 LYS 7 7 16 7 43.8 0.6 .
1 155 LEU 7 11 21 8 38.1 0.3 .
1 156 MET 6 16 36 12 33.3 0.0 .
1 157 ASP 4 11 20 9 45.0 0.7 .
1 158 LYS 7 7 6 3 50.0 1.0 >sigma
1 159 ASN 6 5 6 3 50.0 1.0 >sigma
1 160 GLU 5 5 5 0 0.0 -2.0 >sigma
1 161 ASP 4 6 5 2 40.0 0.4 .
1 162 GLY 3 10 8 5 62.5 1.8 >sigma
1 163 TYR 6 14 24 8 33.3 0.0 .
1 164 ILE 6 39 46 23 50.0 1.0 >sigma
1 165 THR 4 20 26 13 50.0 1.0 >sigma
1 166 LEU 7 26 42 20 47.6 0.9 .
1 167 ASP 4 9 18 6 33.3 0.0 .
1 168 GLU 5 13 19 10 52.6 1.2 >sigma
1 169 PHE 7 33 54 24 44.4 0.7 .
1 170 ARG 7 19 32 14 43.8 0.6 .
1 171 GLU 5 10 17 7 41.2 0.5 .
1 172 GLY 3 8 14 7 50.0 1.0 >sigma
1 173 SER 4 18 23 11 47.8 0.9 .
1 174 LYS 7 9 19 7 36.8 0.2 .
1 175 VAL 5 11 20 8 40.0 0.4 .
1 176 ASP 4 9 16 4 25.0 -0.5 .
1 177 PRO 5 0 8 0 0.0 -2.0 >sigma
1 178 SER 4 7 15 5 33.3 0.0 .
1 179 ILE 6 26 44 20 45.5 0.7 .
1 180 ILE 6 5 18 5 27.8 -0.3 .
1 181 GLY 3 3 14 3 21.4 -0.7 .
1 182 ALA 3 4 17 4 23.5 -0.6 .
1 183 LEU 7 12 26 7 26.9 -0.4 .
1 184 ASN 6 4 16 4 25.0 -0.5 .
1 185 LEU 7 7 14 6 42.9 0.6 .
1 186 TYR 6 2 12 2 16.7 -1.0 >sigma
1 187 ASP 4 0 9 0 0.0 -2.0 >sigma
1 188 GLY 3 0 7 0 0.0 -2.0 >sigma
1 189 LEU 7 0 8 0 0.0 -2.0 >sigma
1 190 ILE 6 0 5 0 0.0 -2.0 >sigma
stop_
save_
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