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 |
|
|
524329 |
4a1m   |
17953 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_4a1m
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 195
_NOE_completeness_stats.Total_atom_count 2814
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 978
_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 38.2
_NOE_completeness_stats.Constraint_unexpanded_count 1810
_NOE_completeness_stats.Constraint_count 1810
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2421
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 4
_NOE_completeness_stats.Constraint_intraresidue_count 330
_NOE_completeness_stats.Constraint_surplus_count 156
_NOE_completeness_stats.Constraint_observed_count 1320
_NOE_completeness_stats.Constraint_expected_count 2276
_NOE_completeness_stats.Constraint_matched_count 869
_NOE_completeness_stats.Constraint_unmatched_count 451
_NOE_completeness_stats.Constraint_exp_nonobs_count 1407
_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 354 752 282 37.5 0.0 .
medium-range 252 397 138 34.8 -0.9 .
long-range 714 1127 449 39.8 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 19 13 0 1 4 6 0 2 0 0 . 0 68.4 68.4
shell 2.00 2.50 249 132 0 2 44 47 30 8 1 0 . 0 53.0 54.1
shell 2.50 3.00 391 213 0 3 22 92 73 17 5 1 . 0 54.5 54.3
shell 3.00 3.50 640 232 0 0 12 65 85 52 18 0 . 0 36.3 45.4
shell 3.50 4.00 977 279 0 0 3 48 109 90 28 0 . 1 28.6 38.2
shell 4.00 4.50 1534 242 0 0 0 4 82 99 53 3 . 1 15.8 29.2
shell 4.50 5.00 2144 162 0 0 0 0 16 92 52 1 . 1 7.6 21.4
shell 5.00 5.50 2581 41 0 0 0 0 0 13 24 4 . 0 1.6 15.4
shell 5.50 6.00 2991 6 0 0 0 0 0 0 5 1 . 0 0.2 11.5
shell 6.00 6.50 3341 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 6.50 7.00 3721 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 7.00 7.50 4007 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 7.50 8.00 4387 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.00 8.50 4856 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.50 9.00 5182 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 37020 1320 0 6 85 262 395 373 186 10 . 3 . .
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 12 ASN 6 0 3 0 0.0 -2.0 >sigma
1 13 SER 4 0 6 0 0.0 -2.0 >sigma
1 14 LEU 7 0 7 0 0.0 -2.0 >sigma
1 15 PHE 7 0 8 0 0.0 -2.0 >sigma
1 16 GLY 3 0 6 0 0.0 -2.0 >sigma
1 17 SER 4 0 5 0 0.0 -2.0 >sigma
1 18 VAL 5 0 7 0 0.0 -2.0 >sigma
1 19 GLU 5 0 9 0 0.0 -2.0 >sigma
1 20 THR 4 0 11 0 0.0 -2.0 >sigma
1 21 TRP 10 1 14 0 0.0 -2.0 >sigma
1 22 PRO 5 3 9 3 33.3 -0.1 .
1 23 TRP 10 17 24 10 41.7 0.4 .
1 24 GLN 7 13 12 8 66.7 1.8 >sigma
1 25 VAL 5 16 28 11 39.3 0.2 .
1 26 LEU 7 11 26 8 30.8 -0.2 .
1 27 SER 4 11 20 8 40.0 0.3 .
1 28 THR 4 17 21 10 47.6 0.7 .
1 29 GLY 3 11 9 5 55.6 1.2 >sigma
1 30 GLY 3 7 11 5 45.5 0.6 .
1 31 LYS 7 5 18 4 22.2 -0.7 .
1 32 GLU 5 1 11 1 9.1 -1.5 >sigma
1 33 ASP 4 3 11 3 27.3 -0.4 .
1 34 VAL 5 10 21 6 28.6 -0.4 .
1 35 SER 4 8 10 5 50.0 0.9 .
1 36 TYR 6 36 48 26 54.2 1.1 >sigma
1 37 GLU 5 18 28 11 39.3 0.2 .
1 38 GLU 5 18 33 12 36.4 0.1 .
1 39 ARG 7 17 34 10 29.4 -0.3 .
1 40 ALA 3 18 14 9 64.3 1.7 >sigma
1 41 CYS 4 11 20 6 30.0 -0.3 .
1 42 GLU 5 10 26 6 23.1 -0.7 .
1 43 GLY 3 5 21 5 23.8 -0.6 .
1 44 GLY 3 5 13 2 15.4 -1.1 >sigma
1 45 LYS 7 24 39 14 35.9 0.0 .
1 46 PHE 7 27 52 18 34.6 -0.0 .
1 47 ALA 3 25 34 18 52.9 1.0 >sigma
1 48 THR 4 26 29 16 55.2 1.2 >sigma
1 49 VAL 5 35 49 22 44.9 0.6 .
1 50 GLU 5 13 15 9 60.0 1.4 >sigma
1 51 VAL 5 30 46 17 37.0 0.1 .
1 52 THR 4 14 22 7 31.8 -0.2 .
1 53 ASP 4 6 7 4 57.1 1.3 >sigma
1 54 LYS 7 14 37 8 21.6 -0.8 .
1 55 PRO 5 12 26 9 34.6 -0.0 .
1 56 VAL 5 36 44 24 54.5 1.1 >sigma
1 57 ASP 4 18 19 11 57.9 1.3 >sigma
1 58 GLU 5 18 35 14 40.0 0.3 .
1 59 ALA 3 29 36 18 50.0 0.9 .
1 60 LEU 7 37 47 29 61.7 1.5 >sigma
1 61 ARG 7 16 20 9 45.0 0.6 .
1 62 GLU 5 17 27 13 48.1 0.8 .
1 63 ALA 3 27 39 22 56.4 1.2 >sigma
1 64 MET 6 22 27 11 40.7 0.3 .
1 65 PRO 5 9 21 9 42.9 0.4 .
1 66 LYS 7 23 52 19 36.5 0.1 .
1 67 ILE 6 32 62 24 38.7 0.2 .
1 68 MET 6 11 19 9 47.4 0.7 .
1 69 LYS 7 21 30 12 40.0 0.3 .
1 70 TYR 6 31 56 24 42.9 0.4 .
1 71 VAL 5 26 33 20 60.6 1.5 >sigma
1 72 GLY 3 9 13 6 46.2 0.6 .
1 73 GLY 3 7 12 4 33.3 -0.1 .
1 74 THR 4 12 18 9 50.0 0.9 .
1 75 ASN 6 28 39 17 43.6 0.5 .
1 76 ASP 4 19 24 14 58.3 1.3 >sigma
1 77 LYS 7 13 30 10 33.3 -0.1 .
1 78 GLY 3 7 12 7 58.3 1.3 >sigma
1 79 VAL 5 20 31 11 35.5 0.0 .
1 80 GLY 3 7 9 5 55.6 1.2 >sigma
1 81 MET 6 5 8 4 50.0 0.9 .
1 82 GLY 3 4 12 3 25.0 -0.6 .
1 83 MET 6 14 51 11 21.6 -0.8 .
1 84 THR 4 1 7 0 0.0 -2.0 >sigma
1 85 VAL 5 4 27 1 3.7 -1.8 >sigma
1 86 PRO 5 5 23 4 17.4 -1.0 >sigma
1 87 VAL 5 13 30 9 30.0 -0.3 .
1 88 SER 4 14 21 8 38.1 0.2 .
1 89 PHE 7 38 54 22 40.7 0.3 .
1 90 ALA 3 21 33 17 51.5 0.9 .
1 91 VAL 5 32 42 21 50.0 0.9 .
1 92 PHE 7 30 40 23 57.5 1.3 >sigma
1 93 PRO 5 22 32 16 50.0 0.9 .
1 94 ASN 6 23 27 13 48.1 0.8 .
1 95 GLU 5 4 13 3 23.1 -0.7 .
1 96 ASP 4 7 18 7 38.9 0.2 .
1 97 GLY 3 10 13 7 53.8 1.1 >sigma
1 98 SER 4 8 12 4 33.3 -0.1 .
1 99 LEU 7 27 37 14 37.8 0.2 .
1 100 GLN 7 13 12 5 41.7 0.4 .
1 101 LYS 7 2 8 2 25.0 -0.6 .
1 102 LYS 7 14 31 12 38.7 0.2 .
1 103 LEU 7 38 63 28 44.4 0.5 .
1 104 LYS 7 24 31 12 38.7 0.2 .
1 105 VAL 5 25 58 17 29.3 -0.3 .
1 106 TRP 10 30 47 18 38.3 0.2 .
1 107 PHE 7 27 58 18 31.0 -0.2 .
1 108 ARG 7 9 20 5 25.0 -0.6 .
1 109 ILE 6 46 62 30 48.4 0.8 .
1 110 PRO 5 8 39 3 7.7 -1.6 >sigma
1 111 ASN 6 6 15 4 26.7 -0.5 .
1 112 GLN 7 5 15 5 33.3 -0.1 .
1 113 PHE 7 11 58 10 17.2 -1.0 >sigma
1 114 GLN 7 17 42 12 28.6 -0.4 .
1 115 GLY 3 0 10 0 0.0 -2.0 >sigma
1 116 SER 4 1 8 1 12.5 -1.3 >sigma
1 117 PRO 5 23 37 15 40.5 0.3 .
1 118 PRO 5 19 44 16 36.4 0.1 .
1 119 ALA 3 15 14 9 64.3 1.7 >sigma
1 120 PRO 5 2 26 0 0.0 -2.0 >sigma
1 121 SER 4 7 20 5 25.0 -0.6 .
1 122 ASP 4 14 16 9 56.3 1.2 >sigma
1 123 GLU 5 7 10 4 40.0 0.3 .
1 124 SER 4 10 18 7 38.9 0.2 .
1 125 VAL 5 36 34 16 47.1 0.7 .
1 126 LYS 7 15 27 8 29.6 -0.3 .
1 127 ILE 6 34 49 20 40.8 0.3 .
1 128 GLU 5 21 20 12 60.0 1.4 >sigma
1 129 GLU 5 16 20 10 50.0 0.9 .
1 130 ARG 7 14 18 9 50.0 0.9 .
1 131 GLU 5 8 21 6 28.6 -0.4 .
1 132 GLY 3 8 12 7 58.3 1.3 >sigma
1 133 ILE 6 18 33 12 36.4 0.1 .
1 134 THR 4 13 32 6 18.8 -0.9 .
1 135 VAL 5 24 41 16 39.0 0.2 .
1 136 TYR 6 27 48 19 39.6 0.3 .
1 137 SER 4 12 15 8 53.3 1.1 >sigma
1 138 THR 4 27 27 14 51.9 1.0 .
1 139 GLN 7 9 8 3 37.5 0.1 .
1 140 PHE 7 21 36 14 38.9 0.2 .
1 141 GLY 3 0 5 0 0.0 -2.0 >sigma
1 142 GLY 3 2 5 0 0.0 -2.0 >sigma
1 143 TYR 6 5 7 3 42.9 0.4 .
1 144 ALA 3 15 21 11 52.4 1.0 .
1 145 LYS 7 12 20 9 45.0 0.6 .
1 146 GLU 5 9 12 6 50.0 0.9 .
1 147 ALA 3 10 22 8 36.4 0.1 .
1 148 ASP 4 15 27 11 40.7 0.3 .
1 149 TYR 6 23 37 15 40.5 0.3 .
1 150 VAL 5 16 28 11 39.3 0.2 .
1 151 ALA 3 6 17 6 35.3 0.0 .
1 152 HIS 6 12 29 10 34.5 -0.0 .
1 153 ALA 3 17 24 12 50.0 0.9 .
1 154 THR 4 10 16 8 50.0 0.9 .
1 155 GLN 7 13 19 10 52.6 1.0 >sigma
1 156 LEU 7 36 52 19 36.5 0.1 .
1 157 ARG 7 23 26 11 42.3 0.4 .
1 158 THR 4 11 16 8 50.0 0.9 .
1 159 THR 4 17 37 12 32.4 -0.2 .
1 160 LEU 7 34 52 23 44.2 0.5 .
1 161 GLU 5 11 12 3 25.0 -0.6 .
1 162 GLY 3 0 6 0 0.0 -2.0 >sigma
1 163 THR 4 9 17 6 35.3 0.0 .
1 164 PRO 5 5 10 5 50.0 0.9 .
1 165 ALA 3 12 19 10 52.6 1.0 >sigma
1 166 THR 4 7 12 4 33.3 -0.1 .
1 167 TYR 6 19 34 14 41.2 0.4 .
1 168 GLN 7 21 28 14 50.0 0.9 .
1 169 GLY 3 2 7 1 14.3 -1.2 >sigma
1 170 ASP 4 4 14 2 14.3 -1.2 >sigma
1 171 VAL 5 32 38 22 57.9 1.3 >sigma
1 172 TYR 6 31 48 23 47.9 0.7 .
1 173 TYR 6 32 39 24 61.5 1.5 >sigma
1 174 CYS 4 14 22 9 40.9 0.3 .
1 175 ALA 3 13 21 6 28.6 -0.4 .
1 176 GLY 3 8 9 3 33.3 -0.1 .
1 177 TYR 6 6 21 4 19.0 -0.9 .
1 178 ASP 4 5 8 2 25.0 -0.6 .
1 179 PRO 5 2 7 1 14.3 -1.2 >sigma
1 180 PRO 5 0 11 0 0.0 -2.0 >sigma
1 181 MET 6 0 8 0 0.0 -2.0 >sigma
1 182 LYS 7 0 16 0 0.0 -2.0 >sigma
1 183 PRO 5 4 13 3 23.1 -0.7 .
1 184 TYR 6 2 12 2 16.7 -1.1 >sigma
1 185 GLY 3 0 12 0 0.0 -2.0 >sigma
1 186 ARG 7 4 11 2 18.2 -1.0 .
1 187 ARG 7 4 11 4 36.4 0.1 .
1 188 ASN 6 12 24 10 41.7 0.4 .
1 189 GLU 5 2 19 2 10.5 -1.4 >sigma
1 190 VAL 5 29 43 18 41.9 0.4 .
1 191 TRP 10 26 36 14 38.9 0.2 .
1 192 LEU 7 30 48 18 37.5 0.1 .
1 193 VAL 5 18 31 14 45.2 0.6 .
1 194 LYS 7 20 31 12 38.7 0.2 .
1 195 ALA 3 19 24 12 50.0 0.9 .
stop_
save_
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