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 |
|
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631320 |
6cmy   |
30101 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6cmy
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2993
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1057
_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 28.8
_NOE_completeness_stats.Constraint_unexpanded_count 1219
_NOE_completeness_stats.Constraint_count 1221
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2090
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 154
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1067
_NOE_completeness_stats.Constraint_expected_count 2090
_NOE_completeness_stats.Constraint_matched_count 601
_NOE_completeness_stats.Constraint_unmatched_count 466
_NOE_completeness_stats.Constraint_exp_nonobs_count 1489
_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 354 848 311 36.7 1.0 >sigma
medium-range 237 609 151 24.8 -0.3 .
long-range 476 633 139 22.0 -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 16 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 169 48 0 0 8 6 18 14 2 0 . 0 28.4 25.9
shell 2.50 3.00 359 171 0 0 41 28 19 26 35 18 . 4 47.6 40.3
shell 3.00 3.50 570 172 0 0 3 4 43 51 34 16 . 21 30.2 35.1
shell 3.50 4.00 976 210 0 0 0 0 44 56 56 32 . 22 21.5 28.8
shell 4.00 4.50 1395 112 0 0 0 0 13 24 27 25 . 23 8.0 20.5
shell 4.50 5.00 2022 89 0 0 0 0 7 15 20 28 . 19 4.4 14.6
shell 5.00 5.50 2673 81 0 0 0 0 0 6 23 26 . 26 3.0 10.8
shell 5.50 6.00 3119 75 0 0 0 0 0 0 14 40 . 21 2.4 8.5
shell 6.00 6.50 3451 68 0 0 0 0 0 0 3 20 . 45 2.0 7.0
shell 6.50 7.00 3771 29 0 0 0 0 0 0 0 0 . 29 0.8 5.7
shell 7.00 7.50 3940 11 0 0 0 0 0 0 0 0 . 11 0.3 4.7
shell 7.50 8.00 4311 1 0 0 0 0 0 0 0 0 . 1 0.0 4.0
shell 8.00 8.50 4629 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.50 9.00 4808 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 36209 1067 0 0 52 38 144 192 214 205 . 222 . .
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 GLY 3 0 2 0 0.0 -1.4 >sigma
1 2 ASN 6 0 6 0 0.0 -1.4 >sigma
1 3 ASN 6 0 8 0 0.0 -1.4 >sigma
1 4 PRO 5 0 7 0 0.0 -1.4 >sigma
1 5 TYR 6 0 8 0 0.0 -1.4 >sigma
1 6 SER 4 0 8 0 0.0 -1.4 >sigma
1 7 SER 4 0 7 0 0.0 -1.4 >sigma
1 8 PHE 7 0 9 0 0.0 -1.4 >sigma
1 9 GLY 3 0 8 0 0.0 -1.4 >sigma
1 10 ALA 3 0 7 0 0.0 -1.4 >sigma
1 11 THR 4 1 18 1 5.6 -1.1 >sigma
1 12 LEU 7 2 10 2 20.0 -0.3 .
1 13 GLU 5 2 17 2 11.8 -0.7 .
1 14 ARG 7 2 16 2 12.5 -0.7 .
1 15 ASP 4 1 11 1 9.1 -0.9 .
1 16 ASP 4 0 9 0 0.0 -1.4 >sigma
1 17 GLU 5 0 8 0 0.0 -1.4 >sigma
1 18 LYS 7 1 13 1 7.7 -1.0 .
1 19 ASN 6 1 11 1 9.1 -0.9 .
1 20 LEU 7 0 7 0 0.0 -1.4 >sigma
1 21 TRP 10 0 8 0 0.0 -1.4 >sigma
1 22 SER 4 0 7 0 0.0 -1.4 >sigma
1 23 MET 6 0 10 0 0.0 -1.4 >sigma
1 24 PRO 5 0 13 0 0.0 -1.4 >sigma
1 25 HIS 6 7 13 4 30.8 0.2 .
1 26 ASP 4 12 20 8 40.0 0.7 .
1 27 VAL 5 11 17 4 23.5 -0.1 .
1 28 SER 4 6 11 5 45.5 1.0 >sigma
1 29 HIS 6 16 27 7 25.9 -0.0 .
1 30 THR 4 11 19 3 15.8 -0.5 .
1 31 GLU 5 9 12 4 33.3 0.4 .
1 32 ALA 3 9 15 6 40.0 0.7 .
1 33 ASP 4 13 18 7 38.9 0.7 .
1 34 ASP 4 8 14 8 57.1 1.6 >sigma
1 35 ASP 4 19 22 10 45.5 1.0 >sigma
1 36 ARG 7 17 37 9 24.3 -0.1 .
1 37 ILE 6 19 36 13 36.1 0.5 .
1 38 LEU 7 23 55 18 32.7 0.3 .
1 39 TYR 6 18 30 13 43.3 0.9 .
1 40 ASN 6 11 21 10 47.6 1.1 >sigma
1 41 LEU 7 25 50 12 24.0 -0.1 .
1 42 ILE 6 25 45 14 31.1 0.3 .
1 43 VAL 5 14 27 13 48.1 1.2 >sigma
1 44 ILE 6 31 48 15 31.3 0.3 .
1 45 ARG 7 12 40 9 22.5 -0.2 .
1 46 ASN 6 12 17 9 52.9 1.4 >sigma
1 47 GLN 7 10 17 9 52.9 1.4 >sigma
1 48 GLN 7 17 27 9 33.3 0.4 .
1 49 THR 4 7 10 6 60.0 1.8 >sigma
1 50 LYS 7 8 12 5 41.7 0.8 .
1 51 ASP 4 2 10 2 20.0 -0.3 .
1 52 SER 4 4 21 1 4.8 -1.1 >sigma
1 53 GLU 5 8 11 6 54.5 1.5 >sigma
1 54 GLU 5 11 22 8 36.4 0.5 .
1 55 TRP 10 29 43 14 32.6 0.3 .
1 56 GLN 7 13 18 11 61.1 1.8 >sigma
1 57 ARG 7 12 18 11 61.1 1.8 >sigma
1 58 LEU 7 39 69 24 34.8 0.5 .
1 59 ASN 6 16 24 10 41.7 0.8 .
1 60 TYR 6 9 16 9 56.3 1.6 >sigma
1 61 ASP 4 13 22 11 50.0 1.2 >sigma
1 62 ILE 6 26 52 19 36.5 0.5 .
1 63 TYR 6 12 35 10 28.6 0.1 .
1 64 THR 4 10 19 10 52.6 1.4 >sigma
1 65 LEU 7 28 41 15 36.6 0.5 .
1 66 ARG 7 22 49 13 26.5 0.0 .
1 67 GLN 7 13 20 11 55.0 1.5 >sigma
1 68 ILE 6 20 49 12 24.5 -0.1 .
1 69 ARG 7 21 53 13 24.5 -0.1 .
1 70 ARG 7 10 23 10 43.5 0.9 .
1 71 GLU 5 11 16 11 68.8 2.2 >sigma
1 72 VAL 5 17 44 10 22.7 -0.2 .
1 73 ARG 7 19 47 12 25.5 -0.0 .
1 74 ASN 6 11 18 11 61.1 1.8 >sigma
1 75 ARG 7 13 34 11 32.4 0.3 .
1 76 TRP 10 29 60 12 20.0 -0.3 .
1 77 ARG 7 13 26 8 30.8 0.2 .
1 78 ARG 7 10 19 9 47.4 1.1 >sigma
1 79 ILE 6 36 68 15 22.1 -0.2 .
1 80 LEU 7 31 65 17 26.2 0.0 .
1 81 GLU 5 10 20 9 45.0 1.0 .
1 82 ASP 4 9 13 7 53.8 1.4 >sigma
1 83 LEU 7 12 29 5 17.2 -0.5 .
1 84 GLY 3 7 12 3 25.0 -0.1 .
1 85 PHE 7 33 41 16 39.0 0.7 .
1 86 GLN 7 17 24 7 29.2 0.2 .
1 87 ARG 7 9 19 9 47.4 1.1 >sigma
1 88 GLU 5 11 24 9 37.5 0.6 .
1 89 ALA 3 28 33 11 33.3 0.4 .
1 90 ASP 4 13 23 9 39.1 0.7 .
1 91 SER 4 9 20 8 40.0 0.7 .
1 92 LEU 7 44 45 12 26.7 0.0 .
1 93 LEU 7 38 63 12 19.0 -0.4 .
1 94 SER 4 7 15 4 26.7 0.0 .
1 95 VAL 5 10 29 5 17.2 -0.5 .
1 96 THR 4 0 20 0 0.0 -1.4 >sigma
1 97 LYS 7 0 15 0 0.0 -1.4 >sigma
1 98 LEU 7 6 15 1 6.7 -1.0 >sigma
1 99 SER 4 5 5 1 20.0 -0.3 .
1 100 THR 4 6 7 1 14.3 -0.6 .
1 101 MET 6 2 7 1 14.3 -0.6 .
1 102 SER 4 0 14 0 0.0 -1.4 >sigma
1 103 ASP 4 2 6 1 16.7 -0.5 .
1 104 SER 4 1 11 1 9.1 -0.9 .
1 105 LYS 7 1 15 1 6.7 -1.0 >sigma
1 106 ASN 6 1 24 1 4.2 -1.1 >sigma
1 107 THR 4 6 29 0 0.0 -1.4 >sigma
1 108 ARG 7 2 20 0 0.0 -1.4 >sigma
1 109 LYS 7 6 25 5 20.0 -0.3 .
1 110 ALA 3 26 32 16 50.0 1.2 >sigma
1 111 ARG 7 29 32 13 40.6 0.8 .
1 112 GLU 5 11 18 10 55.6 1.5 >sigma
1 113 MET 6 16 36 13 36.1 0.5 .
1 114 LEU 7 41 36 12 33.3 0.4 .
1 115 LEU 7 10 23 9 39.1 0.7 .
1 116 LYS 7 15 16 10 62.5 1.9 >sigma
1 117 LEU 7 32 64 15 23.4 -0.1 .
1 118 ALA 3 15 19 9 47.4 1.1 >sigma
1 119 GLU 5 14 15 8 53.3 1.4 >sigma
1 120 GLU 5 29 18 13 72.2 2.4 >sigma
1 121 THR 4 38 34 14 41.2 0.8 .
1 122 SER 4 16 26 6 23.1 -0.2 .
1 123 ILE 6 63 55 20 36.4 0.5 .
1 124 PHE 7 30 47 13 27.7 0.1 .
1 125 PRO 5 16 21 4 19.0 -0.4 .
1 126 ALA 3 12 23 2 8.7 -0.9 .
1 127 SER 4 3 9 0 0.0 -1.4 >sigma
1 128 TRP 10 42 42 13 31.0 0.3 .
1 129 GLU 5 12 7 4 57.1 1.6 >sigma
1 130 LEU 7 27 57 11 19.3 -0.4 .
1 131 SER 4 4 18 1 5.6 -1.1 >sigma
1 132 GLU 5 12 30 6 20.0 -0.3 .
1 133 ARG 7 10 21 6 28.6 0.1 .
1 134 TYR 6 14 31 7 22.6 -0.2 .
1 135 LEU 7 37 52 13 25.0 -0.1 .
1 136 LEU 7 13 26 10 38.5 0.6 .
1 137 VAL 5 9 20 8 40.0 0.7 .
1 138 VAL 5 30 51 16 31.4 0.3 .
1 139 ASP 4 10 22 8 36.4 0.5 .
1 140 ARG 7 10 13 9 69.2 2.3 >sigma
1 141 LEU 7 16 41 11 26.8 0.0 .
1 142 ILE 6 10 59 6 10.2 -0.8 .
1 143 ALA 3 10 21 7 33.3 0.4 .
1 144 LEU 7 11 22 7 31.8 0.3 .
1 145 ASP 4 5 11 4 36.4 0.5 .
1 146 ALA 3 10 17 7 41.2 0.8 .
1 147 ALA 3 13 37 11 29.7 0.2 .
1 148 GLU 5 12 16 9 56.3 1.6 >sigma
1 149 ASP 4 7 19 7 36.8 0.6 .
1 150 PHE 7 33 68 20 29.4 0.2 .
1 151 PHE 7 27 32 11 34.4 0.4 .
1 152 LYS 7 11 17 9 52.9 1.4 >sigma
1 153 ILE 6 34 48 20 41.7 0.8 .
1 154 ALA 3 30 32 12 37.5 0.6 .
1 155 SER 4 9 14 8 57.1 1.6 >sigma
1 156 GLN 7 6 15 5 33.3 0.4 .
1 157 MET 6 20 50 10 20.0 -0.3 .
1 158 TYR 6 27 27 10 37.0 0.6 .
1 159 PRO 5 0 11 0 0.0 -1.4 >sigma
1 160 LYS 7 0 7 0 0.0 -1.4 >sigma
1 161 LYS 7 0 13 0 0.0 -1.4 >sigma
1 162 PRO 5 0 10 0 0.0 -1.4 >sigma
1 163 GLY 3 0 6 0 0.0 -1.4 >sigma
1 164 VAL 5 0 11 0 0.0 -1.4 >sigma
1 165 PRO 5 0 8 0 0.0 -1.4 >sigma
1 166 CYS 4 1 6 1 16.7 -0.5 .
1 167 LEU 7 2 6 2 33.3 0.4 .
1 168 VAL 5 2 7 2 28.6 0.1 .
1 169 ASP 4 2 8 2 25.0 -0.1 .
1 170 GLY 3 1 6 1 16.7 -0.5 .
1 171 GLN 7 1 9 1 11.1 -0.8 .
1 172 ARG 7 2 7 2 28.6 0.1 .
1 173 LYS 7 2 6 2 33.3 0.4 .
1 174 LEU 7 1 8 1 12.5 -0.7 .
1 175 HIS 6 0 12 0 0.0 -1.4 >sigma
1 176 CYS 4 0 7 0 0.0 -1.4 >sigma
1 177 LEU 7 0 12 0 0.0 -1.4 >sigma
1 178 PRO 5 0 9 0 0.0 -1.4 >sigma
1 179 PHE 7 0 11 0 0.0 -1.4 >sigma
1 180 PRO 5 0 8 0 0.0 -1.4 >sigma
1 181 SER 4 0 6 0 0.0 -1.4 >sigma
1 182 PRO 5 0 3 0 0.0 -1.4 >sigma
stop_
save_
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