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 |
|
|
409095 |
1z8r   |
6613 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1z8r
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 17
_NOE_completeness_stats.Residue_count 167
_NOE_completeness_stats.Total_atom_count 2250
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 781
_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 1152
_NOE_completeness_stats.Constraint_count 1152
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1927
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 112
_NOE_completeness_stats.Constraint_intraresidue_count 142
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 898
_NOE_completeness_stats.Constraint_expected_count 1927
_NOE_completeness_stats.Constraint_matched_count 674
_NOE_completeness_stats.Constraint_unmatched_count 224
_NOE_completeness_stats.Constraint_exp_nonobs_count 1253
_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 335 577 259 44.9 1.0 .
medium-range 95 251 65 25.9 -0.8 .
long-range 468 1099 350 31.8 -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 64 47 0 0 0 29 0 0 18 0 . 0 73.4 73.4
shell 2.00 2.50 249 153 0 0 0 46 0 0 107 0 . 0 61.4 63.9
shell 2.50 3.00 304 129 0 0 0 42 0 0 87 0 . 0 42.4 53.3
shell 3.00 3.50 528 181 0 0 0 85 0 0 96 0 . 0 34.3 44.5
shell 3.50 4.00 782 164 0 0 0 52 0 0 112 0 . 0 21.0 35.0
shell 4.00 4.50 1305 113 0 0 0 1 0 0 112 0 . 0 8.7 24.4
shell 4.50 5.00 1747 83 0 0 0 0 0 0 83 0 . 0 4.8 17.5
shell 5.00 5.50 2122 25 0 0 0 0 0 0 25 0 . 0 1.2 12.6
shell 5.50 6.00 2462 3 0 0 0 0 0 0 3 0 . 0 0.1 9.4
shell 6.00 6.50 2780 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 6.50 7.00 3126 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 7.00 7.50 3435 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 7.50 8.00 3741 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
shell 8.00 8.50 4071 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.50 9.00 4306 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 31022 898 0 0 0 255 0 0 643 0 . 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 17 GLY 3 0 2 0 0.0 -1.6 >sigma
1 18 PRO 5 0 6 0 0.0 -1.6 >sigma
1 19 TYR 6 0 9 0 0.0 -1.6 >sigma
1 20 GLY 3 0 8 0 0.0 -1.6 >sigma
1 21 HIS 6 0 7 0 0.0 -1.6 >sigma
1 22 GLN 7 0 8 0 0.0 -1.6 >sigma
1 23 SER 4 0 8 0 0.0 -1.6 >sigma
1 24 GLY 3 1 7 1 14.3 -0.9 .
1 25 ALA 3 9 19 8 42.1 0.5 .
1 26 VAL 5 15 41 13 31.7 -0.0 .
1 27 TYR 6 9 30 7 23.3 -0.5 .
1 28 VAL 5 21 54 18 33.3 0.1 .
1 29 GLY 3 9 15 5 33.3 0.1 .
1 30 ASN 6 10 8 4 50.0 0.9 .
1 31 TYR 6 42 50 29 58.0 1.3 >sigma
1 32 LYS 7 20 43 15 34.9 0.1 .
1 33 VAL 5 29 63 23 36.5 0.2 .
1 34 VAL 5 14 60 13 21.7 -0.5 .
1 35 ASN 6 5 32 5 15.6 -0.8 .
1 36 ARG 7 4 36 3 8.3 -1.2 >sigma
1 37 HIS 6 2 13 2 15.4 -0.9 .
1 38 LEU 7 12 30 9 30.0 -0.1 .
1 39 ALA 3 26 30 20 66.7 1.8 >sigma
1 40 THR 4 8 14 6 42.9 0.5 .
1 41 HIS 6 2 9 2 22.2 -0.5 .
1 42 VAL 5 12 16 12 75.0 2.2 >sigma
1 43 ASP 4 18 30 15 50.0 0.9 .
1 44 TRP 10 23 33 14 42.4 0.5 .
1 45 GLN 7 12 14 10 71.4 2.0 >sigma
1 46 ASN 6 13 13 9 69.2 1.9 >sigma
1 47 CYS 4 14 16 9 56.3 1.2 >sigma
1 48 VAL 5 34 39 26 66.7 1.8 >sigma
1 49 TRP 10 39 69 34 49.3 0.9 .
1 50 GLU 5 9 21 8 38.1 0.3 .
1 51 ASP 4 12 25 10 40.0 0.4 .
1 52 TYR 6 7 11 5 45.5 0.7 .
1 53 ASN 6 6 26 5 19.2 -0.7 .
1 54 ARG 7 3 39 3 7.7 -1.3 >sigma
1 55 ASP 4 4 23 4 17.4 -0.8 .
1 56 LEU 7 30 78 27 34.6 0.1 .
1 57 LEU 7 33 69 22 31.9 -0.0 .
1 58 VAL 5 49 71 39 54.9 1.2 >sigma
1 59 SER 4 14 25 10 40.0 0.4 .
1 60 THR 4 27 23 18 78.3 2.4 >sigma
1 61 THR 4 15 22 9 40.9 0.4 .
1 62 THR 4 0 7 0 0.0 -1.6 >sigma
1 63 ALA 3 3 9 2 22.2 -0.5 .
1 64 HIS 6 2 4 2 50.0 0.9 .
1 65 GLY 3 6 15 4 26.7 -0.3 .
1 66 CYS 4 1 8 1 12.5 -1.0 >sigma
1 67 ASP 4 7 17 7 41.2 0.5 .
1 68 THR 4 10 14 6 42.9 0.5 .
1 69 ILE 6 49 65 42 64.6 1.7 >sigma
1 70 ALA 3 17 37 14 37.8 0.3 .
1 71 ARG 7 0 28 0 0.0 -1.6 >sigma
1 72 CYS 4 6 15 4 26.7 -0.3 .
1 73 GLN 7 6 10 4 40.0 0.4 .
1 74 CYS 4 11 9 7 77.8 2.3 >sigma
1 75 THR 4 10 13 7 53.8 1.1 >sigma
1 76 THR 4 10 21 9 42.9 0.5 .
1 77 GLY 3 7 19 6 31.6 -0.0 .
1 78 VAL 5 17 36 11 30.6 -0.1 .
1 79 TYR 6 5 49 5 10.2 -1.1 >sigma
1 80 PHE 7 0 10 0 0.0 -1.6 >sigma
1 81 CYS 4 0 10 0 0.0 -1.6 >sigma
1 82 ALA 3 0 8 0 0.0 -1.6 >sigma
1 83 SER 4 0 8 0 0.0 -1.6 >sigma
1 84 LYS 7 10 29 9 31.0 -0.1 .
1 85 SER 4 5 7 4 57.1 1.3 >sigma
1 86 LYS 7 16 25 13 52.0 1.0 >sigma
1 87 HIS 6 7 15 6 40.0 0.4 .
1 88 TYR 6 19 30 12 40.0 0.4 .
1 89 PRO 5 13 17 8 47.1 0.8 .
1 90 VAL 5 25 33 18 54.5 1.1 >sigma
1 91 SER 4 9 17 8 47.1 0.8 .
1 92 PHE 7 28 58 21 36.2 0.2 .
1 93 GLU 5 8 16 6 37.5 0.3 .
1 94 GLY 3 4 15 3 20.0 -0.6 .
1 95 PRO 5 7 29 6 20.7 -0.6 .
1 96 GLY 3 4 10 4 40.0 0.4 .
1 97 LEU 7 30 38 22 57.9 1.3 >sigma
1 98 VAL 5 22 29 14 48.3 0.8 .
1 99 GLU 5 14 11 7 63.6 1.6 >sigma
1 100 VAL 5 15 41 13 31.7 -0.0 .
1 101 GLN 7 11 17 9 52.9 1.1 >sigma
1 102 GLU 5 9 25 7 28.0 -0.2 .
1 103 SER 4 3 13 3 23.1 -0.5 .
1 104 GLU 5 6 16 5 31.3 -0.0 .
1 105 TYR 6 10 18 7 38.9 0.3 .
1 106 TYR 6 12 35 12 34.3 0.1 .
1 107 PRO 5 5 16 4 25.0 -0.4 .
1 108 LYS 7 12 26 8 30.8 -0.1 .
1 109 ARG 7 7 15 5 33.3 0.1 .
1 110 TYR 6 23 24 15 62.5 1.6 >sigma
1 111 GLN 7 10 37 5 13.5 -1.0 .
1 112 SER 4 7 25 6 24.0 -0.4 .
1 113 HIS 6 5 16 4 25.0 -0.4 .
1 114 VAL 5 25 45 17 37.8 0.3 .
1 115 LEU 7 16 49 12 24.5 -0.4 .
1 116 LEU 7 29 49 19 38.8 0.3 .
1 117 ALA 3 21 35 15 42.9 0.5 .
1 118 THR 4 7 15 4 26.7 -0.3 .
1 119 GLY 3 5 7 2 28.6 -0.2 .
1 120 PHE 7 2 7 1 14.3 -0.9 .
1 121 SER 4 2 8 1 12.5 -1.0 >sigma
1 122 GLU 5 1 9 1 11.1 -1.1 >sigma
1 123 PRO 5 0 10 0 0.0 -1.6 >sigma
1 124 GLY 3 0 8 0 0.0 -1.6 >sigma
1 125 ASP 4 0 7 0 0.0 -1.6 >sigma
1 126 ALA 3 0 8 0 0.0 -1.6 >sigma
1 127 GLY 3 0 11 0 0.0 -1.6 >sigma
1 128 GLY 3 0 10 0 0.0 -1.6 >sigma
1 129 ILE 6 5 39 5 12.8 -1.0 .
1 130 LEU 7 26 71 23 32.4 0.0 .
1 131 ARG 7 8 35 6 17.1 -0.8 .
1 132 CYS 4 3 29 3 10.3 -1.1 >sigma
1 133 GLU 5 7 8 5 62.5 1.6 >sigma
1 134 HIS 6 12 22 10 45.5 0.7 .
1 135 GLY 3 11 20 9 45.0 0.7 .
1 136 VAL 5 35 62 28 45.2 0.7 .
1 137 ILE 6 30 51 21 41.2 0.5 .
1 138 GLY 3 16 26 10 38.5 0.3 .
1 139 LEU 7 7 43 7 16.3 -0.8 .
1 140 VAL 5 1 32 1 3.1 -1.5 >sigma
1 141 THR 4 11 34 8 23.5 -0.4 .
1 142 MET 6 19 44 11 25.0 -0.4 .
1 143 GLY 3 5 12 4 33.3 0.1 .
1 144 GLY 3 6 15 5 33.3 0.1 .
1 145 GLU 5 4 10 4 40.0 0.4 .
1 146 GLY 3 5 10 5 50.0 0.9 .
1 147 VAL 5 21 41 17 41.5 0.5 .
1 148 VAL 5 28 41 19 46.3 0.7 .
1 149 GLY 3 13 23 11 47.8 0.8 .
1 150 PHE 7 24 64 19 29.7 -0.1 .
1 151 ALA 3 13 33 11 33.3 0.1 .
1 152 ASP 4 10 24 7 29.2 -0.2 .
1 153 VAL 5 41 55 31 56.4 1.2 >sigma
1 154 ARG 7 18 30 10 33.3 0.1 .
1 155 ASP 4 10 10 7 70.0 1.9 >sigma
1 156 LEU 7 46 63 30 47.6 0.8 .
1 157 LEU 7 30 55 21 38.2 0.3 .
1 158 TRP 10 22 38 13 34.2 0.1 .
1 159 LEU 7 34 71 26 36.6 0.2 .
1 160 GLU 5 10 18 7 38.9 0.3 .
1 161 ASP 4 5 6 3 50.0 0.9 .
1 162 ASP 4 4 17 2 11.8 -1.0 >sigma
1 163 ALA 3 7 22 4 18.2 -0.7 .
1 164 MET 6 3 7 3 42.9 0.5 .
1 165 GLU 5 2 10 2 20.0 -0.6 .
1 166 GLN 7 1 5 1 20.0 -0.6 .
stop_
save_
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