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 |
|
|
428778 |
2iem   |
6786 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2iem
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 211
_NOE_completeness_stats.Total_atom_count 3176
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1091
_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 24.6
_NOE_completeness_stats.Constraint_unexpanded_count 1576
_NOE_completeness_stats.Constraint_count 1576
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2383
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 135
_NOE_completeness_stats.Constraint_intraresidue_count 476
_NOE_completeness_stats.Constraint_surplus_count 7
_NOE_completeness_stats.Constraint_observed_count 958
_NOE_completeness_stats.Constraint_expected_count 2380
_NOE_completeness_stats.Constraint_matched_count 585
_NOE_completeness_stats.Constraint_unmatched_count 373
_NOE_completeness_stats.Constraint_exp_nonobs_count 1795
_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 456 905 332 36.7 1.0 >sigma
medium-range 166 478 67 14.0 -0.7 .
long-range 336 997 186 18.7 -0.3 .
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 24 6 0 1 0 0 0 2 0 3 . 0 25.0 25.0
shell 2.00 2.50 257 118 0 36 13 16 15 19 5 12 . 2 45.9 44.1
shell 2.50 3.00 423 152 0 1 14 41 23 28 6 34 . 5 35.9 39.2
shell 3.00 3.50 645 135 0 0 0 19 16 29 15 41 . 15 20.9 30.5
shell 3.50 4.00 1031 174 0 0 0 1 36 30 27 61 . 19 16.9 24.6
shell 4.00 4.50 1683 183 0 0 0 0 1 33 21 78 . 50 10.9 18.9
shell 4.50 5.00 2343 109 0 0 0 0 0 0 17 33 . 59 4.7 13.7
shell 5.00 5.50 2905 60 0 0 0 0 0 0 0 16 . 44 2.1 10.1
shell 5.50 6.00 3181 20 0 0 0 0 0 0 0 3 . 17 0.6 7.7
shell 6.00 6.50 3699 1 0 0 0 0 0 0 0 0 . 1 0.0 5.9
shell 6.50 7.00 4053 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 7.00 7.50 4362 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 7.50 8.00 4942 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.00 8.50 5340 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
shell 8.50 9.00 5775 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
sums . . 40663 958 0 38 27 77 91 141 91 281 . 212 . .
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 SER 4 0 3 0 0.0 -1.4 >sigma
1 2 LEU 7 0 7 0 0.0 -1.4 >sigma
1 3 PHE 7 2 8 1 12.5 -0.7 .
1 4 ASP 4 5 7 3 42.9 1.0 .
1 5 LYS 7 3 7 2 28.6 0.2 .
1 6 LYS 7 4 7 3 42.9 1.0 .
1 7 HIS 6 6 6 4 66.7 2.3 >sigma
1 8 LEU 7 6 13 3 23.1 -0.1 .
1 9 VAL 5 23 31 15 48.4 1.3 >sigma
1 10 SER 4 9 17 6 35.3 0.5 .
1 11 PRO 5 10 18 8 44.4 1.0 >sigma
1 12 ALA 3 9 15 7 46.7 1.2 >sigma
1 13 ASP 4 15 21 13 61.9 2.0 >sigma
1 14 ALA 3 13 24 11 45.8 1.1 >sigma
1 15 LEU 7 3 9 0 0.0 -1.4 >sigma
1 16 PRO 5 3 11 2 18.2 -0.4 .
1 17 GLY 3 5 8 4 50.0 1.4 >sigma
1 18 ARG 7 4 10 3 30.0 0.2 .
1 19 ASN 6 0 6 0 0.0 -1.4 >sigma
1 20 THR 4 1 8 0 0.0 -1.4 >sigma
1 21 PRO 5 0 11 0 0.0 -1.4 >sigma
1 22 MET 6 5 21 3 14.3 -0.6 .
1 23 PRO 5 3 9 3 33.3 0.4 .
1 24 VAL 5 15 30 11 36.7 0.6 .
1 25 ALA 3 11 10 7 70.0 2.5 >sigma
1 26 THR 4 10 14 8 57.1 1.7 >sigma
1 27 LEU 7 18 31 12 38.7 0.7 .
1 28 HIS 6 18 45 11 24.4 -0.1 .
1 29 ALA 3 15 18 7 38.9 0.7 .
1 30 VAL 5 26 37 16 43.2 1.0 .
1 31 ASN 6 11 25 7 28.0 0.1 .
1 32 GLY 3 12 15 7 46.7 1.2 >sigma
1 33 HIS 6 11 19 7 36.8 0.6 .
1 34 SER 4 5 21 4 19.0 -0.4 .
1 35 MET 6 13 37 10 27.0 0.1 .
1 36 THR 4 5 12 5 41.7 0.9 .
1 37 ASN 6 7 17 6 35.3 0.5 .
1 38 VAL 5 10 24 5 20.8 -0.3 .
1 39 PRO 5 4 21 2 9.5 -0.9 .
1 40 ASP 4 7 6 3 50.0 1.4 >sigma
1 41 GLY 3 7 5 4 80.0 3.0 >sigma
1 42 MET 6 17 38 12 31.6 0.3 .
1 43 GLU 5 14 19 6 31.6 0.3 .
1 44 ILE 6 17 43 7 16.3 -0.5 .
1 45 ALA 3 16 27 11 40.7 0.8 .
1 46 ILE 6 24 55 13 23.6 -0.1 .
1 47 PHE 7 18 52 11 21.2 -0.2 .
1 48 ALA 3 18 25 11 44.0 1.0 >sigma
1 49 MET 6 15 37 10 27.0 0.1 .
1 50 GLY 3 1 10 1 10.0 -0.9 .
1 51 CYS 4 0 16 0 0.0 -1.4 >sigma
1 52 PHE 7 0 28 0 0.0 -1.4 >sigma
1 53 TRP 10 6 41 2 4.9 -1.1 >sigma
1 54 GLY 3 5 23 4 17.4 -0.5 .
1 55 VAL 5 12 49 10 20.4 -0.3 .
1 56 GLU 5 16 34 11 32.4 0.4 .
1 57 ARG 7 8 40 6 15.0 -0.6 .
1 58 LEU 7 23 41 12 29.3 0.2 .
1 59 PHE 7 14 57 13 22.8 -0.2 .
1 60 TRP 10 23 45 16 35.6 0.6 .
1 61 GLN 7 8 22 4 18.2 -0.4 .
1 62 LEU 7 8 40 5 12.5 -0.7 .
1 63 PRO 5 5 12 3 25.0 -0.0 .
1 64 GLY 3 17 20 12 60.0 1.9 >sigma
1 65 VAL 5 18 50 11 22.0 -0.2 .
1 66 TYR 6 14 28 9 32.1 0.4 .
1 67 SER 4 11 28 8 28.6 0.2 .
1 68 THR 4 14 32 11 34.4 0.5 .
1 69 ALA 3 14 30 7 23.3 -0.1 .
1 70 ALA 3 18 30 8 26.7 0.1 .
1 71 GLY 3 10 23 8 34.8 0.5 .
1 72 TYR 6 13 43 8 18.6 -0.4 .
1 73 THR 4 15 28 10 35.7 0.6 .
1 74 GLY 3 5 12 4 33.3 0.4 .
1 75 GLY 3 11 19 5 26.3 0.0 .
1 76 TYR 6 11 18 7 38.9 0.7 .
1 77 THR 4 16 31 10 32.3 0.4 .
1 78 PRO 5 0 13 0 0.0 -1.4 >sigma
1 79 ASN 6 0 14 0 0.0 -1.4 >sigma
1 80 PRO 5 1 31 1 3.2 -1.2 >sigma
1 81 THR 4 9 24 6 25.0 -0.0 .
1 82 TYR 6 8 21 6 28.6 0.2 .
1 83 ARG 7 6 17 6 35.3 0.5 .
1 84 GLU 5 8 27 5 18.5 -0.4 .
1 85 VAL 5 21 46 11 23.9 -0.1 .
1 86 SER 4 8 13 5 38.5 0.7 .
1 87 SER 4 8 18 5 27.8 0.1 .
1 88 GLY 3 5 13 4 30.8 0.3 .
1 89 ASP 4 7 19 2 10.5 -0.8 .
1 90 THR 4 12 46 10 21.7 -0.2 .
1 91 GLY 3 11 16 6 37.5 0.7 .
1 92 HIS 6 21 47 12 25.5 -0.0 .
1 93 ALA 3 15 21 8 38.1 0.7 .
1 94 GLU 5 5 18 3 16.7 -0.5 .
1 95 ALA 3 14 27 10 37.0 0.6 .
1 96 VAL 5 23 45 13 28.9 0.2 .
1 97 ARG 7 9 42 6 14.3 -0.6 .
1 98 ILE 6 22 63 10 15.9 -0.5 .
1 99 VAL 5 22 50 10 20.0 -0.3 .
1 100 TYR 6 22 48 11 22.9 -0.1 .
1 101 ASP 4 18 29 12 41.4 0.9 .
1 102 PRO 5 6 22 4 18.2 -0.4 .
1 103 SER 4 11 15 8 53.3 1.5 >sigma
1 104 VAL 5 14 31 12 38.7 0.7 .
1 105 ILE 6 20 56 15 26.8 0.1 .
1 106 SER 4 10 15 8 53.3 1.5 >sigma
1 107 TYR 6 13 34 4 11.8 -0.8 .
1 108 GLU 5 2 25 2 8.0 -1.0 .
1 109 GLN 7 9 26 4 15.4 -0.6 .
1 110 LEU 7 19 52 10 19.2 -0.4 .
1 111 LEU 7 16 43 8 18.6 -0.4 .
1 112 GLN 7 7 14 5 35.7 0.6 .
1 113 VAL 5 13 35 8 22.9 -0.2 .
1 114 PHE 7 16 49 12 24.5 -0.1 .
1 115 TRP 10 11 30 5 16.7 -0.5 .
1 116 GLU 5 5 18 3 16.7 -0.5 .
1 117 ASN 6 15 23 10 43.5 1.0 .
1 118 HIS 6 6 18 3 16.7 -0.5 .
1 119 ASP 4 1 8 0 0.0 -1.4 >sigma
1 120 PRO 5 0 8 0 0.0 -1.4 >sigma
1 121 ALA 3 6 19 4 21.1 -0.3 .
1 122 GLN 7 0 8 0 0.0 -1.4 >sigma
1 123 GLY 3 1 9 1 11.1 -0.8 .
1 124 MET 6 1 9 1 11.1 -0.8 .
1 125 ARG 7 1 8 0 0.0 -1.4 >sigma
1 126 GLN 7 1 9 0 0.0 -1.4 >sigma
1 127 GLY 3 0 7 0 0.0 -1.4 >sigma
1 128 ASN 6 0 7 0 0.0 -1.4 >sigma
1 129 ASP 4 0 6 0 0.0 -1.4 >sigma
1 130 HIS 6 0 6 0 0.0 -1.4 >sigma
1 131 GLY 3 4 9 3 33.3 0.4 .
1 132 THR 4 8 9 5 55.6 1.7 >sigma
1 133 GLN 7 6 15 4 26.7 0.1 .
1 134 TYR 6 7 17 2 11.8 -0.8 .
1 135 ARG 7 0 13 0 0.0 -1.4 >sigma
1 136 SER 4 0 8 0 0.0 -1.4 >sigma
1 137 ALA 3 11 16 7 43.8 1.0 >sigma
1 138 ILE 6 28 57 12 21.1 -0.3 .
1 139 TYR 6 27 47 13 27.7 0.1 .
1 140 PRO 5 0 37 0 0.0 -1.4 >sigma
1 141 LEU 7 7 21 5 23.8 -0.1 .
1 142 THR 4 11 20 5 25.0 -0.0 .
1 143 PRO 5 5 14 2 14.3 -0.6 .
1 144 GLU 5 10 15 4 26.7 0.1 .
1 145 GLN 7 13 41 9 22.0 -0.2 .
1 146 ASP 4 13 27 6 22.2 -0.2 .
1 147 ALA 3 15 19 6 31.6 0.3 .
1 148 ALA 3 13 21 9 42.9 1.0 .
1 149 ALA 3 23 32 11 34.4 0.5 .
1 150 ARG 7 16 28 9 32.1 0.4 .
1 151 ALA 3 11 21 8 38.1 0.7 .
1 152 SER 4 8 17 5 29.4 0.2 .
1 153 LEU 7 12 42 8 19.0 -0.4 .
1 154 GLU 5 7 19 3 15.8 -0.5 .
1 155 ARG 7 1 17 1 5.9 -1.1 >sigma
1 156 PHE 7 6 25 1 4.0 -1.2 >sigma
1 157 GLN 7 6 31 3 9.7 -0.9 .
1 158 ALA 3 6 17 4 23.5 -0.1 .
1 159 ALA 3 8 15 5 33.3 0.4 .
1 160 MET 6 7 39 5 12.8 -0.7 .
1 161 LEU 7 18 30 10 33.3 0.4 .
1 162 ALA 3 12 13 7 53.8 1.6 >sigma
1 163 ALA 3 10 16 9 56.3 1.7 >sigma
1 164 ASP 4 11 10 7 70.0 2.5 >sigma
1 165 ASP 4 9 19 7 36.8 0.6 .
1 166 ASP 4 8 8 3 37.5 0.7 .
1 167 ARG 7 8 22 4 18.2 -0.4 .
1 168 HIS 6 7 11 5 45.5 1.1 >sigma
1 169 ILE 6 8 35 6 17.1 -0.5 .
1 170 THR 4 0 6 0 0.0 -1.4 >sigma
1 171 THR 4 2 28 2 7.1 -1.0 >sigma
1 172 GLU 5 4 14 3 21.4 -0.2 .
1 173 ILE 6 19 46 11 23.9 -0.1 .
1 174 ALA 3 12 12 8 66.7 2.3 >sigma
1 175 ASN 6 11 5 5 100.0 4.1 >sigma
1 176 ALA 3 15 25 7 28.0 0.1 .
1 177 THR 4 6 14 4 28.6 0.2 .
1 178 PRO 5 2 7 1 14.3 -0.6 .
1 179 PHE 7 9 32 5 15.6 -0.6 .
1 180 TYR 6 10 26 8 30.8 0.3 .
1 181 TYR 6 14 30 9 30.0 0.2 .
1 182 ALA 3 7 26 3 11.5 -0.8 .
1 183 GLU 5 5 29 3 10.3 -0.8 .
1 184 ASP 4 6 15 3 20.0 -0.3 .
1 185 ASP 4 10 16 8 50.0 1.4 >sigma
1 186 HIS 6 10 33 7 21.2 -0.2 .
1 187 GLN 7 8 41 5 12.2 -0.7 .
1 188 GLN 7 10 35 4 11.4 -0.8 .
1 189 TYR 6 3 32 1 3.1 -1.2 >sigma
1 190 LEU 7 15 48 7 14.6 -0.6 .
1 191 HIS 6 14 27 7 25.9 0.0 .
1 192 LYS 7 9 19 5 26.3 0.0 .
1 193 ASN 6 11 28 4 14.3 -0.6 .
1 194 PRO 5 5 14 4 28.6 0.2 .
1 195 TYR 6 10 13 4 30.8 0.3 .
1 196 GLY 3 8 12 4 33.3 0.4 .
1 197 TYR 6 2 9 1 11.1 -0.8 .
1 198 CYS 4 0 8 0 0.0 -1.4 >sigma
1 199 GLY 3 0 7 0 0.0 -1.4 >sigma
1 200 ILE 6 2 13 0 0.0 -1.4 >sigma
1 201 GLY 3 1 8 1 12.5 -0.7 .
1 202 GLY 3 2 6 1 16.7 -0.5 .
1 203 ILE 6 2 9 1 11.1 -0.8 .
1 204 GLY 3 4 10 4 40.0 0.8 .
1 205 VAL 5 6 9 6 66.7 2.3 >sigma
1 206 SER 4 5 8 4 50.0 1.4 >sigma
1 207 LEU 7 1 9 1 11.1 -0.8 .
1 208 PRO 5 0 10 0 0.0 -1.4 >sigma
1 209 PRO 5 0 7 0 0.0 -1.4 >sigma
1 210 GLU 5 4 8 4 50.0 1.4 >sigma
1 211 ALA 3 4 5 4 80.0 3.0 >sigma
stop_
save_
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