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 |
|
|
603526 |
2nbq   |
25985 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2nbq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 206
_NOE_completeness_stats.Total_atom_count 3208
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1138
_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 39.8
_NOE_completeness_stats.Constraint_unexpanded_count 2824
_NOE_completeness_stats.Constraint_count 2824
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2646
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 168
_NOE_completeness_stats.Constraint_intraresidue_count 856
_NOE_completeness_stats.Constraint_surplus_count 17
_NOE_completeness_stats.Constraint_observed_count 1783
_NOE_completeness_stats.Constraint_expected_count 2631
_NOE_completeness_stats.Constraint_matched_count 1047
_NOE_completeness_stats.Constraint_unmatched_count 736
_NOE_completeness_stats.Constraint_exp_nonobs_count 1584
_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 632 897 459 51.2 1.0 .
medium-range 333 597 171 28.6 -0.8 .
long-range 818 1137 417 36.7 -0.2 .
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 6 2 0 0 0 1 1 0 0 0 . 0 33.3 33.3
shell 2.00 2.50 240 165 0 4 6 41 52 39 16 5 . 2 68.8 67.9
shell 2.50 3.00 482 263 0 1 9 46 84 55 37 24 . 7 54.6 59.1
shell 3.00 3.50 709 282 0 0 8 35 71 71 57 25 . 15 39.8 49.5
shell 3.50 4.00 1194 335 0 0 0 23 83 86 89 31 . 23 28.1 39.8
shell 4.00 4.50 1801 283 0 0 0 0 53 75 80 47 . 28 15.7 30.0
shell 4.50 5.00 2495 222 0 0 0 0 1 50 73 52 . 46 8.9 22.4
shell 5.00 5.50 3271 123 0 0 0 0 0 2 35 57 . 29 3.8 16.4
shell 5.50 6.00 3616 66 0 0 0 0 0 0 0 23 . 43 1.8 12.6
shell 6.00 6.50 4158 32 0 0 0 0 0 0 0 4 . 28 0.8 9.9
shell 6.50 7.00 4565 9 0 0 0 0 0 0 0 0 . 9 0.2 7.9
shell 7.00 7.50 5119 1 0 0 0 0 0 0 0 0 . 1 0.0 6.4
shell 7.50 8.00 5611 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.00 8.50 6193 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.50 9.00 6786 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
sums . . 46246 1783 0 5 23 146 345 378 387 268 . 231 . .
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 1 4 0 0.0 -1.9 >sigma
1 2 GLU 5 4 12 3 25.0 -0.7 .
1 3 ILE 6 9 11 6 54.5 0.8 .
1 4 LEU 7 6 8 5 62.5 1.2 >sigma
1 5 ARG 7 9 13 6 46.2 0.4 .
1 6 TYR 6 12 14 7 50.0 0.6 .
1 7 LEU 7 30 25 13 52.0 0.7 .
1 8 MET 6 39 38 20 52.6 0.7 .
1 9 ASP 4 14 10 6 60.0 1.1 >sigma
1 10 PRO 5 23 24 16 66.7 1.4 >sigma
1 11 ASP 4 10 12 8 66.7 1.4 >sigma
1 12 THR 4 16 24 11 45.8 0.4 .
1 13 PHE 7 28 52 20 38.5 0.0 .
1 14 THR 4 25 25 16 64.0 1.3 >sigma
1 15 PHE 7 6 20 5 25.0 -0.7 .
1 16 ASN 6 1 21 1 4.8 -1.7 >sigma
1 17 PHE 7 6 48 2 4.2 -1.7 >sigma
1 18 ASN 6 2 14 2 14.3 -1.2 >sigma
1 19 ASN 6 2 9 2 22.2 -0.8 .
1 20 ASP 4 0 8 0 0.0 -1.9 >sigma
1 21 PRO 5 0 8 0 0.0 -1.9 >sigma
1 22 LEU 7 0 8 0 0.0 -1.9 >sigma
1 23 VAL 5 0 9 0 0.0 -1.9 >sigma
1 24 LEU 7 0 9 0 0.0 -1.9 >sigma
1 25 ARG 7 0 9 0 0.0 -1.9 >sigma
1 26 ARG 7 0 10 0 0.0 -1.9 >sigma
1 27 ARG 7 0 10 0 0.0 -1.9 >sigma
1 28 GLN 7 1 8 1 12.5 -1.3 >sigma
1 29 THR 4 6 16 2 12.5 -1.3 >sigma
1 30 TYR 6 22 28 10 35.7 -0.1 .
1 31 LEU 7 85 59 35 59.3 1.0 >sigma
1 32 CYS 4 19 26 9 34.6 -0.2 .
1 33 TYR 6 43 63 29 46.0 0.4 .
1 34 GLU 5 31 42 15 35.7 -0.1 .
1 35 VAL 5 48 55 27 49.1 0.5 .
1 36 GLU 5 33 32 16 50.0 0.6 .
1 37 ARG 7 30 32 11 34.4 -0.2 .
1 38 LEU 7 63 43 32 74.4 1.8 >sigma
1 39 ASP 4 26 18 13 72.2 1.7 >sigma
1 40 ASN 6 9 6 4 66.7 1.4 >sigma
1 41 GLY 3 16 10 9 90.0 2.6 >sigma
1 42 THR 4 18 17 13 76.5 1.9 >sigma
1 43 TRP 10 62 59 33 55.9 0.9 .
1 44 VAL 5 38 32 19 59.4 1.0 >sigma
1 45 LEU 7 38 35 21 60.0 1.1 >sigma
1 46 MET 6 25 41 13 31.7 -0.3 .
1 47 ASP 4 4 14 3 21.4 -0.8 .
1 48 GLN 7 9 15 6 40.0 0.1 .
1 49 HIS 6 18 34 9 26.5 -0.6 .
1 50 MET 6 23 39 11 28.2 -0.5 .
1 51 GLY 3 9 15 7 46.7 0.4 .
1 52 PHE 7 47 47 24 51.1 0.6 .
1 53 LEU 7 40 56 23 41.1 0.1 .
1 54 CYS 4 0 14 0 0.0 -1.9 >sigma
1 55 ASN 6 5 19 4 21.1 -0.8 .
1 56 GLU 5 8 16 7 43.8 0.3 .
1 57 ALA 3 4 8 4 50.0 0.6 .
1 58 LYS 7 4 8 4 50.0 0.6 .
1 59 ASN 6 2 10 2 20.0 -0.9 .
1 60 LEU 7 3 11 1 9.1 -1.4 >sigma
1 61 LEU 7 7 12 4 33.3 -0.2 .
1 62 CYS 4 4 16 3 18.8 -1.0 .
1 63 GLY 3 2 9 2 22.2 -0.8 .
1 64 PHE 7 3 12 3 25.0 -0.7 .
1 65 TYR 6 1 7 1 14.3 -1.2 >sigma
1 66 GLY 3 0 9 0 0.0 -1.9 >sigma
1 67 ARG 7 4 18 3 16.7 -1.1 >sigma
1 68 HIS 6 5 24 2 8.3 -1.5 >sigma
1 69 ALA 3 14 35 10 28.6 -0.5 .
1 70 GLU 5 18 36 13 36.1 -0.1 .
1 71 LEU 7 23 30 13 43.3 0.3 .
1 72 ARG 7 13 25 8 32.0 -0.3 .
1 73 PHE 7 82 76 52 68.4 1.5 >sigma
1 74 LEU 7 48 47 25 53.2 0.7 .
1 75 ASP 4 17 16 11 68.8 1.5 >sigma
1 76 LEU 7 47 45 26 57.8 1.0 .
1 77 VAL 5 52 50 32 64.0 1.3 >sigma
1 78 PRO 5 11 17 7 41.2 0.1 .
1 79 SER 4 14 15 10 66.7 1.4 >sigma
1 80 LEU 7 47 55 25 45.5 0.4 .
1 81 GLN 7 12 8 6 75.0 1.8 >sigma
1 82 LEU 7 50 45 27 60.0 1.1 >sigma
1 83 ASP 4 13 18 9 50.0 0.6 .
1 84 PRO 5 5 13 4 30.8 -0.4 .
1 85 ALA 3 12 17 9 52.9 0.7 .
1 86 GLN 7 16 20 11 55.0 0.8 .
1 87 ILE 6 36 30 21 70.0 1.6 >sigma
1 88 TYR 6 52 53 30 56.6 0.9 .
1 89 ARG 7 25 48 12 25.0 -0.7 .
1 90 VAL 5 63 51 30 58.8 1.0 >sigma
1 91 THR 4 25 26 12 46.2 0.4 .
1 92 TRP 10 71 74 38 51.4 0.6 .
1 93 PHE 7 32 48 17 35.4 -0.1 .
1 94 ILE 6 43 49 22 44.9 0.3 .
1 95 SER 4 8 17 6 35.3 -0.1 .
1 96 TRP 10 17 35 8 22.9 -0.8 .
1 97 SER 4 11 24 5 20.8 -0.9 .
1 98 PRO 5 2 26 2 7.7 -1.5 >sigma
1 99 CYS 4 3 10 2 20.0 -0.9 .
1 100 PHE 7 19 39 8 20.5 -0.9 .
1 101 SER 4 13 32 6 18.8 -1.0 .
1 102 TRP 10 7 18 5 27.8 -0.5 .
1 103 GLY 3 10 15 5 33.3 -0.2 .
1 104 CYS 4 6 22 5 22.7 -0.8 .
1 105 ALA 3 20 32 9 28.1 -0.5 .
1 106 GLY 3 10 17 7 41.2 0.1 .
1 107 GLU 5 10 20 9 45.0 0.3 .
1 108 VAL 5 29 47 16 34.0 -0.2 .
1 109 ARG 7 11 31 8 25.8 -0.6 .
1 110 ALA 3 11 23 11 47.8 0.5 .
1 111 PHE 7 49 67 29 43.3 0.2 .
1 112 LEU 7 22 45 15 33.3 -0.2 .
1 113 GLN 7 17 26 11 42.3 0.2 .
1 114 GLU 5 15 22 12 54.5 0.8 .
1 115 ASN 6 13 33 12 36.4 -0.1 .
1 116 THR 4 9 9 6 66.7 1.4 >sigma
1 117 HIS 6 19 25 11 44.0 0.3 .
1 118 VAL 5 61 50 32 64.0 1.3 >sigma
1 119 ARG 7 14 20 8 40.0 0.1 .
1 120 LEU 7 73 68 31 45.6 0.4 .
1 121 ARG 7 18 45 10 22.2 -0.8 .
1 122 ILE 6 40 58 20 34.5 -0.2 .
1 123 PHE 7 30 47 18 38.3 0.0 .
1 124 ALA 3 32 31 20 64.5 1.3 >sigma
1 125 ALA 3 14 28 9 32.1 -0.3 .
1 126 ARG 7 8 17 5 29.4 -0.4 .
1 127 ILE 6 16 35 7 20.0 -0.9 .
1 128 TYR 6 20 25 12 48.0 0.5 .
1 129 ASP 4 4 7 3 42.9 0.2 .
1 130 TYR 6 6 16 5 31.3 -0.3 .
1 131 ASP 4 2 14 2 14.3 -1.2 >sigma
1 132 PRO 5 0 12 0 0.0 -1.9 >sigma
1 133 LEU 7 11 21 4 19.0 -0.9 .
1 134 TYR 6 6 45 3 6.7 -1.6 >sigma
1 135 LYS 7 8 38 5 13.2 -1.2 >sigma
1 136 GLU 5 2 13 1 7.7 -1.5 >sigma
1 137 ALA 3 16 29 7 24.1 -0.7 .
1 138 LEU 7 21 47 13 27.7 -0.5 .
1 139 GLN 7 14 17 4 23.5 -0.7 .
1 140 MET 6 14 21 5 23.8 -0.7 .
1 141 LEU 7 27 57 16 28.1 -0.5 .
1 142 ARG 7 18 44 14 31.8 -0.3 .
1 143 ASP 4 12 14 9 64.3 1.3 >sigma
1 144 ALA 3 15 27 13 48.1 0.5 .
1 145 GLY 3 8 9 7 77.8 2.0 >sigma
1 146 ALA 3 18 33 14 42.4 0.2 .
1 147 GLN 7 12 21 8 38.1 -0.0 .
1 148 VAL 5 34 50 24 48.0 0.5 .
1 149 SER 4 22 20 14 70.0 1.6 >sigma
1 150 ILE 6 23 46 17 37.0 -0.1 .
1 151 MET 6 12 45 8 17.8 -1.0 >sigma
1 152 THR 4 17 20 10 50.0 0.6 .
1 153 TYR 6 21 28 13 46.4 0.4 .
1 154 ASP 4 10 16 7 43.8 0.3 .
1 155 GLU 5 10 28 6 21.4 -0.8 .
1 156 PHE 7 16 55 10 18.2 -1.0 .
1 157 GLU 5 18 25 8 32.0 -0.3 .
1 158 TYR 6 10 20 8 40.0 0.1 .
1 159 CYS 4 11 23 9 39.1 0.0 .
1 160 TRP 10 58 59 35 59.3 1.0 >sigma
1 161 ASP 4 10 16 6 37.5 -0.0 .
1 162 THR 4 18 26 15 57.7 1.0 .
1 163 PHE 7 30 52 18 34.6 -0.2 .
1 164 VAL 5 58 38 27 71.1 1.6 >sigma
1 165 TYR 6 11 15 5 33.3 -0.2 .
1 166 ARG 7 6 35 4 11.4 -1.3 >sigma
1 167 GLN 7 3 6 2 33.3 -0.2 .
1 168 GLY 3 4 8 4 50.0 0.6 .
1 169 CYS 4 7 19 4 21.1 -0.8 .
1 170 PRO 5 3 6 2 33.3 -0.2 .
1 171 PHE 7 46 52 23 44.2 0.3 .
1 172 GLN 7 6 10 4 40.0 0.1 .
1 173 PRO 5 12 30 10 33.3 -0.2 .
1 174 TRP 10 28 36 15 41.7 0.2 .
1 175 ASP 4 11 12 9 75.0 1.8 >sigma
1 176 GLY 3 9 12 8 66.7 1.4 >sigma
1 177 LEU 7 41 52 22 42.3 0.2 .
1 178 GLU 5 18 20 13 65.0 1.3 >sigma
1 179 GLU 5 16 16 13 81.3 2.1 >sigma
1 180 HIS 6 8 16 8 50.0 0.6 .
1 181 SER 4 9 24 5 20.8 -0.9 .
1 182 GLN 7 13 23 10 43.5 0.3 .
1 183 ALA 3 12 15 9 60.0 1.1 >sigma
1 184 LEU 7 15 44 10 22.7 -0.8 .
1 185 SER 4 15 24 11 45.8 0.4 .
1 186 GLY 3 4 9 4 44.4 0.3 .
1 187 ARG 7 8 16 6 37.5 -0.0 .
1 188 LEU 7 23 54 16 29.6 -0.4 .
1 189 ARG 7 13 17 9 52.9 0.7 .
1 190 ALA 3 14 15 11 73.3 1.7 >sigma
1 191 ILE 6 23 53 15 28.3 -0.5 .
1 192 LEU 7 17 34 9 26.5 -0.6 .
1 193 GLN 7 10 13 9 69.2 1.5 >sigma
1 194 ASN 6 6 10 5 50.0 0.6 .
1 195 GLN 7 4 7 4 57.1 0.9 .
1 196 GLY 3 3 8 3 37.5 -0.0 .
1 197 ASN 6 0 3 0 0.0 -1.9 >sigma
stop_
save_
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