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 |
|
|
576642 |
2mou   |
19952 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mou
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 220
_NOE_completeness_stats.Total_atom_count 3512
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1223
_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 41.2
_NOE_completeness_stats.Constraint_unexpanded_count 3527
_NOE_completeness_stats.Constraint_count 3705
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3522
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 79
_NOE_completeness_stats.Constraint_intraresidue_count 656
_NOE_completeness_stats.Constraint_surplus_count 139
_NOE_completeness_stats.Constraint_observed_count 2831
_NOE_completeness_stats.Constraint_expected_count 3423
_NOE_completeness_stats.Constraint_matched_count 1409
_NOE_completeness_stats.Constraint_unmatched_count 1422
_NOE_completeness_stats.Constraint_exp_nonobs_count 2014
_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 1004 946 572 60.5 1.0 >sigma
medium-range 678 729 265 36.4 -0.4 .
long-range 1149 1748 572 32.7 -0.6 .
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 71 41 1 0 1 11 10 9 5 3 . 1 57.7 57.7
shell 2.00 2.50 394 234 0 1 10 41 73 74 18 12 . 5 59.4 59.1
shell 2.50 3.00 539 254 0 3 3 32 51 97 45 14 . 9 47.1 52.7
shell 3.00 3.50 960 380 0 1 7 42 100 122 61 34 . 13 39.6 46.3
shell 3.50 4.00 1459 500 0 0 0 62 93 160 103 66 . 16 34.3 41.2
shell 4.00 4.50 2395 611 0 0 0 23 108 189 133 120 . 38 25.5 34.7
shell 4.50 5.00 3217 498 2 0 0 5 21 174 148 108 . 40 15.5 27.9
shell 5.00 5.50 3811 225 0 0 0 1 3 24 82 79 . 36 5.9 21.4
shell 5.50 6.00 4373 60 0 0 0 3 2 5 8 24 . 18 1.4 16.3
shell 6.00 6.50 5119 20 0 0 0 2 0 1 2 8 . 7 0.4 12.6
shell 6.50 7.00 5644 3 0 0 0 0 1 0 1 1 . 0 0.1 10.1
shell 7.00 7.50 6335 2 0 0 0 0 1 0 0 1 . 0 0.0 8.2
shell 7.50 8.00 6923 1 0 0 0 1 0 0 0 0 . 0 0.0 6.9
shell 8.00 8.50 7536 1 0 0 0 0 0 0 1 0 . 0 0.0 5.8
shell 8.50 9.00 8118 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 56894 2830 3 5 21 223 463 855 607 470 . 183 . .
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 MET 6 7 16 4 25.0 -1.0 >sigma
1 2 ASP 4 15 14 7 50.0 0.5 .
1 3 PHE 7 50 65 30 46.2 0.3 .
1 4 LYS 7 35 51 14 27.5 -0.9 .
1 5 ALA 3 33 19 13 68.4 1.7 >sigma
1 6 ILE 6 39 42 22 52.4 0.7 .
1 7 ALA 3 37 41 20 48.8 0.4 .
1 8 GLN 7 42 31 18 58.1 1.0 >sigma
1 9 GLN 7 19 17 9 52.9 0.7 .
1 10 THR 4 39 41 17 41.5 -0.0 .
1 11 ALA 3 39 39 18 46.2 0.3 .
1 12 GLN 7 22 18 11 61.1 1.2 >sigma
1 13 GLU 5 16 19 9 47.4 0.4 .
1 14 VAL 5 40 60 22 36.7 -0.3 .
1 15 LEU 7 41 63 23 36.5 -0.3 .
1 16 GLY 3 14 23 9 39.1 -0.2 .
1 17 TYR 6 19 30 10 33.3 -0.5 .
1 18 ASN 6 24 29 12 41.4 -0.0 .
1 19 ARG 7 18 21 10 47.6 0.4 .
1 20 ASP 4 10 12 6 50.0 0.5 .
1 21 THR 4 14 13 6 46.2 0.3 .
1 22 SER 4 13 10 6 60.0 1.1 >sigma
1 23 GLY 3 5 8 4 50.0 0.5 .
1 24 TRP 10 28 47 10 21.3 -1.3 >sigma
1 25 LYS 7 16 17 10 58.8 1.1 >sigma
1 26 VAL 5 31 30 18 60.0 1.1 >sigma
1 27 VAL 5 20 33 13 39.4 -0.1 .
1 28 LYS 7 27 32 16 50.0 0.5 .
1 29 THR 4 20 21 10 47.6 0.4 .
1 30 SER 4 13 15 6 40.0 -0.1 .
1 31 LYS 7 4 8 3 37.5 -0.3 .
1 32 LYS 7 6 29 4 13.8 -1.7 >sigma
1 33 ILE 6 30 57 16 28.1 -0.9 .
1 34 THR 4 31 30 15 50.0 0.5 .
1 35 VAL 5 43 60 26 43.3 0.1 .
1 36 SER 4 42 26 18 69.2 1.7 >sigma
1 37 SER 4 37 24 14 58.3 1.0 >sigma
1 38 LYS 7 18 37 7 18.9 -1.4 >sigma
1 39 ALA 3 7 14 4 28.6 -0.8 .
1 40 SER 4 20 20 10 50.0 0.5 .
1 41 ARG 7 9 10 6 60.0 1.1 >sigma
1 42 LYS 7 12 10 7 70.0 1.8 >sigma
1 43 PHE 7 13 11 7 63.6 1.4 >sigma
1 44 HIS 6 4 7 2 28.6 -0.8 .
1 45 GLY 3 8 6 3 50.0 0.5 .
1 46 ASN 6 13 13 4 30.8 -0.7 .
1 47 LEU 7 27 52 13 25.0 -1.0 >sigma
1 48 TYR 6 22 50 11 22.0 -1.2 >sigma
1 49 ARG 7 29 46 12 26.1 -1.0 .
1 50 VAL 5 31 63 20 31.7 -0.6 .
1 51 GLU 5 37 40 19 47.5 0.4 .
1 52 GLY 3 17 26 10 38.5 -0.2 .
1 53 ILE 6 24 51 10 19.6 -1.4 >sigma
1 54 ILE 6 65 75 37 49.3 0.5 .
1 55 PRO 5 11 22 4 18.2 -1.5 >sigma
1 56 GLU 5 24 33 12 36.4 -0.3 .
1 57 SER 4 19 20 7 35.0 -0.4 .
1 58 PRO 5 15 47 10 21.3 -1.3 >sigma
1 59 ALA 3 12 18 8 44.4 0.2 .
1 60 LYS 7 22 50 14 28.0 -0.9 .
1 61 LEU 7 44 75 21 28.0 -0.9 .
1 62 SER 4 14 18 7 38.9 -0.2 .
1 63 ASP 4 18 18 9 50.0 0.5 .
1 64 PHE 7 46 60 21 35.0 -0.4 .
1 65 LEU 7 37 43 16 37.2 -0.3 .
1 66 TYR 6 20 23 7 30.4 -0.7 .
1 67 GLN 7 22 25 12 48.0 0.4 .
1 68 THR 4 24 30 10 33.3 -0.5 .
1 69 GLY 3 18 13 9 69.2 1.7 >sigma
1 70 ASP 4 20 22 11 50.0 0.5 .
1 71 ARG 7 44 55 22 40.0 -0.1 .
1 72 ILE 6 62 64 28 43.8 0.1 .
1 73 THR 4 37 22 14 63.6 1.4 >sigma
1 74 TRP 10 28 48 12 25.0 -1.0 >sigma
1 75 ASP 4 20 27 8 29.6 -0.8 .
1 76 LYS 7 22 25 12 48.0 0.4 .
1 77 SER 4 16 16 8 50.0 0.5 .
1 78 LEU 7 34 58 16 27.6 -0.9 .
1 79 GLN 7 28 32 15 46.9 0.3 .
1 80 VAL 5 27 36 17 47.2 0.3 .
1 81 TYR 6 16 32 10 31.3 -0.7 .
1 82 ASN 6 12 17 6 35.3 -0.4 .
1 83 MET 6 15 30 8 26.7 -0.9 .
1 84 VAL 5 48 47 26 55.3 0.8 .
1 85 HIS 6 20 27 14 51.9 0.6 .
1 86 ARG 7 19 33 11 33.3 -0.5 .
1 87 ILE 6 40 54 23 42.6 0.1 .
1 88 ASP 4 15 26 9 34.6 -0.4 .
1 89 SER 4 5 10 2 20.0 -1.4 >sigma
1 90 ASP 4 13 17 6 35.3 -0.4 .
1 91 THR 4 46 44 16 36.4 -0.3 .
1 92 PHE 7 37 55 17 30.9 -0.7 .
1 93 ILE 6 81 81 49 60.5 1.2 >sigma
1 94 CYS 4 17 12 7 58.3 1.0 >sigma
1 95 HIS 6 22 28 8 28.6 -0.8 .
1 96 THR 4 32 28 13 46.4 0.3 .
1 97 ILE 6 29 48 15 31.3 -0.7 .
1 98 THR 4 32 25 11 44.0 0.1 .
1 99 GLN 7 25 23 13 56.5 0.9 .
1 100 SER 4 13 8 6 75.0 2.1 >sigma
1 101 PHE 7 16 4 3 75.0 2.1 >sigma
1 102 ALA 3 27 26 14 53.8 0.8 .
1 103 VAL 5 13 9 6 66.7 1.6 >sigma
1 104 GLY 3 11 12 9 75.0 2.1 >sigma
1 105 SER 4 15 20 8 40.0 -0.1 .
1 106 ILE 6 32 45 18 40.0 -0.1 .
1 107 SER 4 6 7 3 42.9 0.1 .
1 108 PRO 5 2 14 1 7.1 -2.2 >sigma
1 109 ARG 7 35 39 20 51.3 0.6 .
1 110 ASP 4 23 26 9 34.6 -0.4 .
1 111 PHE 7 18 27 9 33.3 -0.5 .
1 112 ILE 6 61 59 35 59.3 1.1 >sigma
1 113 ASP 4 26 20 14 70.0 1.8 >sigma
1 114 LEU 7 75 87 42 48.3 0.4 .
1 115 VAL 5 51 51 23 45.1 0.2 .
1 116 TYR 6 35 51 15 29.4 -0.8 .
1 117 ILE 6 29 41 8 19.5 -1.4 >sigma
1 118 LYS 7 13 43 3 7.0 -2.2 >sigma
1 119 ARG 7 14 17 7 41.2 -0.0 .
1 120 TYR 6 25 43 12 27.9 -0.9 .
1 121 GLU 5 12 8 4 50.0 0.5 .
1 122 GLY 3 18 9 6 66.7 1.6 >sigma
1 123 ASN 6 18 22 9 40.9 -0.1 .
1 124 MET 6 37 50 18 36.0 -0.4 .
1 125 ASN 6 16 25 9 36.0 -0.4 .
1 126 ILE 6 72 73 31 42.5 0.0 .
1 127 ILE 6 36 53 18 34.0 -0.5 .
1 128 SER 4 31 36 18 50.0 0.5 .
1 129 SER 4 30 22 10 45.5 0.2 .
1 130 LYS 7 40 69 23 33.3 -0.5 .
1 131 SER 4 17 17 5 29.4 -0.8 .
1 132 VAL 5 49 46 26 56.5 0.9 .
1 133 ASP 4 13 7 5 71.4 1.9 >sigma
1 134 PHE 7 75 65 39 60.0 1.1 >sigma
1 135 PRO 5 12 12 6 50.0 0.5 .
1 136 GLU 5 24 25 13 52.0 0.6 .
1 137 TYR 6 23 32 11 34.4 -0.5 .
1 138 PRO 5 0 11 0 0.0 -2.6 >sigma
1 139 PRO 5 13 28 9 32.1 -0.6 .
1 140 SER 4 11 16 7 43.8 0.1 .
1 141 SER 4 7 8 4 50.0 0.5 .
1 142 ASN 6 12 12 7 58.3 1.0 >sigma
1 143 TYR 6 22 36 12 33.3 -0.5 .
1 144 ILE 6 46 37 19 51.4 0.6 .
1 145 ARG 7 30 38 16 42.1 0.0 .
1 146 GLY 3 21 18 8 44.4 0.2 .
1 147 TYR 6 23 23 8 34.8 -0.4 .
1 148 ASN 6 12 13 5 38.5 -0.2 .
1 149 HIS 6 13 15 4 26.7 -0.9 .
1 150 PRO 5 10 28 2 7.1 -2.2 >sigma
1 151 CYS 4 24 14 5 35.7 -0.4 .
1 152 GLY 3 26 24 12 50.0 0.5 .
1 153 PHE 7 47 61 18 29.5 -0.8 .
1 154 VAL 5 78 62 42 67.7 1.6 >sigma
1 155 CYS 4 35 32 17 53.1 0.7 .
1 156 SER 4 23 25 8 32.0 -0.6 .
1 157 PRO 5 19 39 11 28.2 -0.8 .
1 158 MET 6 34 43 16 37.2 -0.3 .
1 159 GLU 5 20 16 10 62.5 1.3 >sigma
1 160 GLU 5 24 28 12 42.9 0.1 .
1 161 ASN 6 19 30 10 33.3 -0.5 .
1 162 PRO 5 14 17 7 41.2 -0.0 .
1 163 ALA 3 16 16 9 56.3 0.9 .
1 164 TYR 6 18 43 10 23.3 -1.2 >sigma
1 165 SER 4 28 30 13 43.3 0.1 .
1 166 LYS 7 39 59 21 35.6 -0.4 .
1 167 LEU 7 71 69 32 46.4 0.3 .
1 168 VAL 5 50 58 28 48.3 0.4 .
1 169 MET 6 42 48 18 37.5 -0.3 .
1 170 PHE 7 28 41 11 26.8 -0.9 .
1 171 VAL 5 28 41 15 36.6 -0.3 .
1 172 GLN 7 18 35 9 25.7 -1.0 >sigma
1 173 THR 4 28 25 13 52.0 0.6 .
1 174 GLU 5 22 26 14 53.8 0.8 .
1 175 MET 6 15 30 9 30.0 -0.7 .
1 176 ARG 7 21 25 10 40.0 -0.1 .
1 177 GLY 3 9 16 6 37.5 -0.3 .
1 178 LYS 7 4 7 1 14.3 -1.7 >sigma
1 179 LEU 7 37 52 19 36.5 -0.3 .
1 180 SER 4 22 20 12 60.0 1.1 >sigma
1 181 PRO 5 0 15 0 0.0 -2.6 >sigma
1 182 SER 4 10 17 6 35.3 -0.4 .
1 183 ILE 6 47 70 31 44.3 0.2 .
1 184 ILE 6 60 61 33 54.1 0.8 .
1 185 GLU 5 26 19 14 73.7 2.0 >sigma
1 186 LYS 7 36 32 17 53.1 0.7 .
1 187 THR 4 40 40 23 57.5 1.0 .
1 188 MET 6 35 44 17 38.6 -0.2 .
1 189 PRO 5 17 34 12 35.3 -0.4 .
1 190 SER 4 22 12 9 75.0 2.1 >sigma
1 191 ASN 6 26 23 9 39.1 -0.2 .
1 192 LEU 7 43 71 25 35.2 -0.4 .
1 193 VAL 5 35 45 16 35.6 -0.4 .
1 194 ASN 6 28 26 16 61.5 1.2 >sigma
1 195 PHE 7 18 35 10 28.6 -0.8 .
1 196 ILE 6 62 70 35 50.0 0.5 .
1 197 LEU 7 45 40 24 60.0 1.1 >sigma
1 198 ASN 6 26 37 10 27.0 -0.9 .
1 199 ALA 3 58 40 30 75.0 2.1 >sigma
1 200 LYS 7 54 54 31 57.4 1.0 .
1 201 ASP 4 29 21 15 71.4 1.9 >sigma
1 202 GLY 3 33 20 9 45.0 0.2 .
1 203 ILE 6 99 73 45 61.6 1.2 >sigma
1 204 LYS 7 36 34 20 58.8 1.1 >sigma
1 205 ALA 3 26 25 12 48.0 0.4 .
1 206 HIS 6 17 22 8 36.4 -0.3 .
1 207 ARG 7 16 20 8 40.0 -0.1 .
1 208 THR 4 25 25 14 56.0 0.9 .
1 209 PRO 5 5 8 5 62.5 1.3 >sigma
1 210 SER 4 9 14 6 42.9 0.1 .
1 211 ARG 7 11 16 4 25.0 -1.0 >sigma
1 212 ARG 7 10 8 5 62.5 1.3 >sigma
1 213 GLY 3 6 9 4 44.4 0.2 .
1 214 PHE 7 4 11 3 27.3 -0.9 .
1 215 HIS 6 0 6 0 0.0 -2.6 >sigma
1 216 HIS 6 1 7 1 14.3 -1.7 >sigma
1 217 ASN 6 2 8 1 12.5 -1.8 >sigma
1 218 SER 4 0 7 0 0.0 -2.6 >sigma
1 219 HIS 6 0 9 0 0.0 -2.6 >sigma
1 220 SER 4 0 4 0 0.0 -2.6 >sigma
stop_
save_
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