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 |
|
|
420152 |
2ee5   |
10145 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ee5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 219
_NOE_completeness_stats.Total_atom_count 3514
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1233
_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 55.0
_NOE_completeness_stats.Constraint_unexpanded_count 4152
_NOE_completeness_stats.Constraint_count 4152
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3458
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 45
_NOE_completeness_stats.Constraint_intraresidue_count 1221
_NOE_completeness_stats.Constraint_surplus_count 336
_NOE_completeness_stats.Constraint_observed_count 2550
_NOE_completeness_stats.Constraint_expected_count 3150
_NOE_completeness_stats.Constraint_matched_count 1731
_NOE_completeness_stats.Constraint_unmatched_count 819
_NOE_completeness_stats.Constraint_exp_nonobs_count 1419
_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 909 1099 629 57.2 0.4 .
medium-range 858 882 513 58.2 0.6 .
long-range 783 1169 589 50.4 -1.0 >sigma
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 36 34 0 2 17 13 1 1 0 0 . 0 94.4 94.4
shell 2.00 2.50 348 300 0 14 119 114 46 6 0 1 . 0 86.2 87.0
shell 2.50 3.00 599 440 0 2 126 193 87 29 3 0 . 0 73.5 78.7
shell 3.00 3.50 781 431 0 0 24 172 159 63 12 1 . 0 55.2 68.3
shell 3.50 4.00 1386 526 0 0 0 86 265 144 27 4 . 0 38.0 55.0
shell 4.00 4.50 1973 467 0 0 0 4 130 260 57 16 . 0 23.7 42.9
shell 4.50 5.00 2747 249 0 0 0 1 0 119 100 29 . 0 9.1 31.1
shell 5.00 5.50 3497 97 0 0 0 0 0 6 38 53 . 0 2.8 22.4
shell 5.50 6.00 3974 5 0 0 0 0 0 0 4 1 . 0 0.1 16.6
shell 6.00 6.50 4492 1 0 0 0 0 0 0 1 0 . 0 0.0 12.9
shell 6.50 7.00 5035 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 7.00 7.50 5243 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 7.50 8.00 5884 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.00 8.50 6330 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
shell 8.50 9.00 6815 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
sums . . 49140 2550 0 18 286 583 688 628 242 105 . 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 1 GLY 3 0 2 0 0.0 -2.8 >sigma
1 2 SER 4 0 5 0 0.0 -2.8 >sigma
1 3 SER 4 0 6 0 0.0 -2.8 >sigma
1 4 GLY 3 0 5 0 0.0 -2.8 >sigma
1 5 SER 4 0 5 0 0.0 -2.8 >sigma
1 6 SER 4 0 7 0 0.0 -2.8 >sigma
1 7 GLY 3 1 7 1 14.3 -2.0 >sigma
1 8 LYS 7 1 7 1 14.3 -2.0 >sigma
1 9 ASN 6 3 7 3 42.9 -0.6 .
1 10 PHE 7 4 8 4 50.0 -0.2 .
1 11 ASN 6 4 9 4 44.4 -0.5 .
1 12 PRO 5 7 9 7 77.8 1.2 >sigma
1 13 PRO 5 8 8 7 87.5 1.7 >sigma
1 14 THR 4 8 6 6 100.0 2.3 >sigma
1 15 ARG 7 9 7 7 100.0 2.3 >sigma
1 16 ARG 7 9 14 7 50.0 -0.2 .
1 17 ASN 6 4 7 2 28.6 -1.3 >sigma
1 18 TRP 10 19 19 12 63.2 0.5 .
1 19 GLU 5 10 6 6 100.0 2.3 >sigma
1 20 SER 4 13 13 11 84.6 1.6 >sigma
1 21 ASN 6 8 8 4 50.0 -0.2 .
1 22 TYR 6 14 27 10 37.0 -0.9 .
1 23 PHE 7 16 11 9 81.8 1.4 >sigma
1 24 GLY 3 7 7 4 57.1 0.2 .
1 25 MET 6 16 20 9 45.0 -0.5 .
1 26 PRO 5 28 26 15 57.7 0.2 .
1 27 LEU 7 32 59 22 37.3 -0.9 .
1 28 GLN 7 32 37 19 51.4 -0.1 .
1 29 ASP 4 21 22 12 54.5 0.0 .
1 30 LEU 7 31 42 18 42.9 -0.6 .
1 31 VAL 5 29 41 19 46.3 -0.4 .
1 32 THR 4 19 15 12 80.0 1.3 >sigma
1 33 ALA 3 7 9 5 55.6 0.1 .
1 34 GLU 5 12 13 8 61.5 0.4 .
1 35 LYS 7 17 16 13 81.3 1.4 >sigma
1 36 PRO 5 14 29 12 41.4 -0.7 .
1 37 ILE 6 41 53 32 60.4 0.3 .
1 38 PRO 5 28 43 18 41.9 -0.6 .
1 39 LEU 7 27 31 19 61.3 0.4 .
1 40 PHE 7 37 56 28 50.0 -0.2 .
1 41 VAL 5 48 58 31 53.4 -0.0 .
1 42 GLU 5 28 33 18 54.5 0.0 .
1 43 LYS 7 32 33 19 57.6 0.2 .
1 44 CYS 4 39 32 24 75.0 1.1 >sigma
1 45 VAL 5 40 47 28 59.6 0.3 .
1 46 GLU 5 15 20 12 60.0 0.3 .
1 47 PHE 7 45 61 38 62.3 0.4 .
1 48 ILE 6 33 59 27 45.8 -0.4 .
1 49 GLU 5 19 29 14 48.3 -0.3 .
1 50 ASP 4 12 15 9 60.0 0.3 .
1 51 THR 4 10 16 5 31.3 -1.2 >sigma
1 52 GLY 3 4 9 2 22.2 -1.6 >sigma
1 53 LEU 7 22 39 17 43.6 -0.5 .
1 54 CYS 4 12 14 7 50.0 -0.2 .
1 55 THR 4 16 23 10 43.5 -0.5 .
1 56 GLU 5 18 13 10 76.9 1.2 >sigma
1 57 GLY 3 16 25 9 36.0 -0.9 .
1 58 LEU 7 16 45 9 20.0 -1.7 >sigma
1 59 TYR 6 25 55 21 38.2 -0.8 .
1 60 ARG 7 9 25 8 32.0 -1.1 >sigma
1 61 VAL 5 18 25 13 52.0 -0.1 .
1 62 SER 4 5 8 3 37.5 -0.9 .
1 63 GLY 3 2 9 2 22.2 -1.6 >sigma
1 64 ASN 6 2 10 2 20.0 -1.7 >sigma
1 65 LYS 7 8 14 5 35.7 -0.9 .
1 66 THR 4 17 19 10 52.6 -0.1 .
1 67 ASP 4 24 26 14 53.8 -0.0 .
1 68 GLN 7 36 36 23 63.9 0.5 .
1 69 ASP 4 15 17 11 64.7 0.5 .
1 70 ASN 6 33 34 24 70.6 0.8 .
1 71 ILE 6 40 58 31 53.4 -0.0 .
1 72 GLN 7 32 36 22 61.1 0.4 .
1 73 LYS 7 23 26 17 65.4 0.6 .
1 74 GLN 7 29 31 21 67.7 0.7 .
1 75 PHE 7 35 49 25 51.0 -0.2 .
1 76 ASP 4 14 16 11 68.8 0.7 .
1 77 GLN 7 11 14 9 64.3 0.5 .
1 78 ASP 4 24 15 13 86.7 1.7 >sigma
1 79 HIS 6 16 15 6 40.0 -0.7 .
1 80 ASN 6 11 11 5 45.5 -0.4 .
1 81 ILE 6 29 36 20 55.6 0.1 .
1 82 ASN 6 30 26 19 73.1 1.0 .
1 83 LEU 7 34 44 23 52.3 -0.1 .
1 84 VAL 5 30 31 20 64.5 0.5 .
1 85 SER 4 20 20 14 70.0 0.8 .
1 86 MET 6 32 38 24 63.2 0.5 .
1 87 GLU 5 15 11 8 72.7 1.0 .
1 88 VAL 5 32 37 24 64.9 0.5 .
1 89 THR 4 12 16 7 43.8 -0.5 .
1 90 VAL 5 23 37 13 35.1 -1.0 .
1 91 ASN 6 20 24 16 66.7 0.6 .
1 92 ALA 3 34 30 18 60.0 0.3 .
1 93 VAL 5 45 56 33 58.9 0.2 .
1 94 ALA 3 27 36 19 52.8 -0.1 .
1 95 GLY 3 16 14 7 50.0 -0.2 .
1 96 ALA 3 32 31 18 58.1 0.2 .
1 97 LEU 7 48 61 38 62.3 0.4 .
1 98 LYS 7 36 47 24 51.1 -0.2 .
1 99 ALA 3 16 17 11 64.7 0.5 .
1 100 PHE 7 27 51 19 37.3 -0.9 .
1 101 PHE 7 52 50 34 68.0 0.7 .
1 102 ALA 3 18 16 9 56.3 0.1 .
1 103 ASP 4 10 11 6 54.5 0.0 .
1 104 LEU 7 29 46 18 39.1 -0.8 .
1 105 PRO 5 15 19 12 63.2 0.5 .
1 106 ASP 4 12 11 9 81.8 1.4 >sigma
1 107 PRO 5 16 16 11 68.8 0.7 .
1 108 LEU 7 34 56 28 50.0 -0.2 .
1 109 ILE 6 31 46 21 45.7 -0.4 .
1 110 PRO 5 23 32 18 56.3 0.1 .
1 111 TYR 6 17 18 13 72.2 0.9 .
1 112 SER 4 16 16 9 56.3 0.1 .
1 113 LEU 7 44 58 31 53.4 -0.0 .
1 114 HIS 6 23 25 18 72.0 0.9 .
1 115 PRO 5 16 21 14 66.7 0.6 .
1 116 GLU 5 25 30 17 56.7 0.1 .
1 117 LEU 7 41 53 24 45.3 -0.5 .
1 118 LEU 7 33 47 25 53.2 -0.1 .
1 119 GLU 5 23 29 17 58.6 0.2 .
1 120 ALA 3 31 35 21 60.0 0.3 .
1 121 ALA 3 27 35 20 57.1 0.2 .
1 122 LYS 7 20 43 18 41.9 -0.6 .
1 123 ILE 6 39 45 29 64.4 0.5 .
1 124 PRO 5 10 14 8 57.1 0.2 .
1 125 ASP 4 20 24 14 58.3 0.2 .
1 126 LYS 7 17 27 12 44.4 -0.5 .
1 127 THR 4 28 28 19 67.9 0.7 .
1 128 GLU 5 22 31 17 54.8 0.0 .
1 129 ARG 7 28 49 22 44.9 -0.5 .
1 130 LEU 7 44 58 27 46.6 -0.4 .
1 131 HIS 6 32 29 21 72.4 0.9 .
1 132 ALA 3 28 24 15 62.5 0.4 .
1 133 LEU 7 52 66 33 50.0 -0.2 .
1 134 LYS 7 41 42 26 61.9 0.4 .
1 135 GLU 5 25 23 15 65.2 0.6 .
1 136 ILE 6 47 65 38 58.5 0.2 .
1 137 VAL 5 44 38 30 78.9 1.3 >sigma
1 138 LYS 7 24 31 19 61.3 0.4 .
1 139 LYS 7 23 34 18 52.9 -0.1 .
1 140 PHE 7 47 57 33 57.9 0.2 .
1 141 HIS 6 30 27 18 66.7 0.6 .
1 142 PRO 5 14 14 8 57.1 0.2 .
1 143 VAL 5 34 46 23 50.0 -0.2 .
1 144 ASN 6 37 36 29 80.6 1.4 >sigma
1 145 TYR 6 47 36 29 80.6 1.4 >sigma
1 146 ASP 4 25 25 17 68.0 0.7 .
1 147 VAL 5 43 56 33 58.9 0.2 .
1 148 PHE 7 49 56 33 58.9 0.2 .
1 149 ARG 7 21 22 12 54.5 0.0 .
1 150 TYR 6 36 38 25 65.8 0.6 .
1 151 VAL 5 38 46 23 50.0 -0.2 .
1 152 ILE 6 52 63 37 58.7 0.2 .
1 153 THR 4 21 20 16 80.0 1.3 >sigma
1 154 HIS 6 41 38 23 60.5 0.3 .
1 155 LEU 7 53 62 33 53.2 -0.0 .
1 156 ASN 6 54 38 28 73.7 1.0 .
1 157 ARG 7 45 32 23 71.9 0.9 .
1 158 VAL 5 41 58 28 48.3 -0.3 .
1 159 SER 4 28 30 21 70.0 0.8 .
1 160 GLN 7 25 21 13 61.9 0.4 .
1 161 GLN 7 26 33 17 51.5 -0.1 .
1 162 HIS 6 21 31 13 41.9 -0.6 .
1 163 LYS 7 10 17 7 41.2 -0.7 .
1 164 ILE 6 37 36 23 63.9 0.5 .
1 165 ASN 6 32 36 20 55.6 0.1 .
1 166 LEU 7 16 17 6 35.3 -1.0 .
1 167 MET 6 38 52 25 48.1 -0.3 .
1 168 THR 4 26 27 20 74.1 1.0 >sigma
1 169 ALA 3 39 33 26 78.8 1.3 >sigma
1 170 ASP 4 20 19 15 78.9 1.3 >sigma
1 171 ASN 6 33 27 23 85.2 1.6 >sigma
1 172 LEU 7 47 64 36 56.3 0.1 .
1 173 SER 4 38 32 25 78.1 1.2 >sigma
1 174 ILE 6 25 37 15 40.5 -0.7 .
1 175 CYS 4 14 21 10 47.6 -0.3 .
1 176 PHE 7 48 61 36 59.0 0.2 .
1 177 TRP 10 23 37 12 32.4 -1.1 >sigma
1 178 PRO 5 7 20 5 25.0 -1.5 >sigma
1 179 THR 4 23 31 18 58.1 0.2 .
1 180 LEU 7 39 52 24 46.2 -0.4 .
1 181 MET 6 14 23 7 30.4 -1.2 >sigma
1 182 ARG 7 9 11 5 45.5 -0.4 .
1 183 PRO 5 6 11 5 45.5 -0.4 .
1 184 ASP 4 8 6 6 100.0 2.3 >sigma
1 185 PHE 7 7 8 6 75.0 1.1 >sigma
1 186 GLU 5 6 9 5 55.6 0.1 .
1 187 ASN 6 6 8 5 62.5 0.4 .
1 188 ARG 7 8 10 7 70.0 0.8 .
1 189 GLU 5 7 10 6 60.0 0.3 .
1 190 PHE 7 7 12 6 50.0 -0.2 .
1 191 LEU 7 4 13 4 30.8 -1.2 >sigma
1 192 SER 4 0 9 0 0.0 -2.8 >sigma
1 193 THR 4 0 8 0 0.0 -2.8 >sigma
1 194 THR 4 1 13 0 0.0 -2.8 >sigma
1 195 LYS 7 0 7 0 0.0 -2.8 >sigma
1 196 ILE 6 22 45 18 40.0 -0.7 .
1 197 HIS 6 6 23 6 26.1 -1.4 >sigma
1 198 GLN 7 13 29 11 37.9 -0.8 .
1 199 SER 4 14 18 12 66.7 0.6 .
1 200 VAL 5 23 46 19 41.3 -0.7 .
1 201 VAL 5 29 45 22 48.9 -0.3 .
1 202 GLU 5 31 35 27 77.1 1.2 >sigma
1 203 THR 4 30 31 22 71.0 0.9 .
1 204 PHE 7 53 52 34 65.4 0.6 .
1 205 ILE 6 60 69 42 60.9 0.3 .
1 206 GLN 7 26 32 18 56.3 0.1 .
1 207 GLN 7 38 52 25 48.1 -0.3 .
1 208 CYS 4 32 28 18 64.3 0.5 .
1 209 GLN 7 31 37 20 54.1 -0.0 .
1 210 PHE 7 32 52 19 36.5 -0.9 .
1 211 PHE 7 68 55 38 69.1 0.8 .
1 212 PHE 7 14 16 8 50.0 -0.2 .
1 213 TYR 6 26 26 16 61.5 0.4 .
1 214 ASN 6 9 11 6 54.5 0.0 .
1 215 GLY 3 16 15 10 66.7 0.6 .
1 216 GLU 5 9 7 7 100.0 2.3 >sigma
1 217 ILE 6 26 36 18 50.0 -0.2 .
1 218 VAL 5 28 26 17 65.4 0.6 .
1 219 GLU 5 10 6 4 66.7 0.6 .
stop_
save_
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