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 |
|
|
600466 |
2mzv   |
19689 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mzv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 199
_NOE_completeness_stats.Total_atom_count 3148
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1099
_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 38.9
_NOE_completeness_stats.Constraint_unexpanded_count 2725
_NOE_completeness_stats.Constraint_count 2725
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3108
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 542
_NOE_completeness_stats.Constraint_surplus_count 169
_NOE_completeness_stats.Constraint_observed_count 2014
_NOE_completeness_stats.Constraint_expected_count 2968
_NOE_completeness_stats.Constraint_matched_count 1156
_NOE_completeness_stats.Constraint_unmatched_count 858
_NOE_completeness_stats.Constraint_exp_nonobs_count 1812
_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 770 929 448 48.2 1.0 >sigma
medium-range 361 506 183 36.2 -0.4 .
long-range 883 1533 525 34.2 -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 81 53 2 7 13 11 14 3 3 0 . 0 65.4 65.4
shell 2.00 2.50 384 253 49 55 57 44 37 9 2 0 . 0 65.9 65.8
shell 2.50 3.00 486 240 4 40 80 54 32 19 11 0 . 0 49.4 57.4
shell 3.00 3.50 779 285 0 3 76 94 52 40 12 8 . 0 36.6 48.0
shell 3.50 4.00 1238 325 0 2 3 87 123 68 30 12 . 0 26.3 38.9
shell 4.00 4.50 1970 354 0 0 0 9 131 124 64 26 . 0 18.0 30.6
shell 4.50 5.00 2658 316 0 0 0 0 19 150 103 44 . 0 11.9 24.0
shell 5.00 5.50 2963 158 0 0 0 0 0 17 80 61 . 0 5.3 18.8
shell 5.50 6.00 3402 26 0 0 0 0 0 3 11 12 . 0 0.8 14.4
shell 6.00 6.50 3958 4 0 0 0 0 0 0 4 0 . 0 0.1 11.2
shell 6.50 7.00 4379 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
shell 7.00 7.50 4671 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.50 8.00 4908 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.00 8.50 5437 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 5669 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
sums . . 42983 2014 55 107 229 299 408 433 320 163 . 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 MET 6 0 5 0 0.0 -2.3 >sigma
1 2 ALA 3 3 6 1 16.7 -1.3 >sigma
1 3 THR 4 18 23 10 43.5 0.3 .
1 4 LEU 7 21 29 9 31.0 -0.5 .
1 5 GLY 3 2 9 0 0.0 -2.3 >sigma
1 6 GLY 3 4 8 1 12.5 -1.6 >sigma
1 7 VAL 5 11 25 6 24.0 -0.9 .
1 8 HIS 6 4 11 1 9.1 -1.8 >sigma
1 9 ASP 4 13 16 7 43.8 0.3 .
1 10 SER 4 8 18 2 11.1 -1.6 >sigma
1 11 ASN 6 9 17 2 11.8 -1.6 >sigma
1 12 SER 4 8 17 2 11.8 -1.6 >sigma
1 13 ASN 6 15 20 6 30.0 -0.5 .
1 14 PRO 5 7 17 7 41.2 0.1 .
1 15 ASP 4 5 11 3 27.3 -0.7 .
1 16 THR 4 20 33 10 30.3 -0.5 .
1 17 HIS 6 6 17 5 29.4 -0.6 .
1 18 SER 4 5 20 4 20.0 -1.1 >sigma
1 19 LEU 7 30 48 16 33.3 -0.3 .
1 20 ALA 3 15 29 7 24.1 -0.9 .
1 21 ARG 7 23 38 16 42.1 0.2 .
1 22 PHE 7 26 40 16 40.0 0.1 .
1 23 ALA 3 21 35 11 31.4 -0.4 .
1 24 VAL 5 27 49 13 26.5 -0.7 .
1 25 ASP 4 16 19 10 52.6 0.8 .
1 26 GLN 7 16 32 5 15.6 -1.4 >sigma
1 27 HIS 6 16 46 12 26.1 -0.8 .
1 28 ASN 6 21 32 13 40.6 0.1 .
1 29 THR 4 12 16 8 50.0 0.7 .
1 30 LYS 7 19 35 11 31.4 -0.4 .
1 31 GLU 5 14 21 8 38.1 -0.0 .
1 32 ASN 6 40 47 23 48.9 0.6 .
1 33 GLY 3 10 20 5 25.0 -0.8 .
1 34 LEU 7 32 33 16 48.5 0.6 .
1 35 LEU 7 32 49 18 36.7 -0.1 .
1 36 GLU 5 16 23 7 30.4 -0.5 .
1 37 LEU 7 25 54 13 24.1 -0.9 .
1 38 VAL 5 15 37 8 21.6 -1.0 >sigma
1 39 ARG 7 14 23 9 39.1 0.0 .
1 40 VAL 5 11 38 7 18.4 -1.2 >sigma
1 41 VAL 5 22 53 20 37.7 -0.1 .
1 42 GLU 5 27 29 16 55.2 1.0 .
1 43 ALA 3 26 31 15 48.4 0.6 .
1 44 ARG 7 28 34 15 44.1 0.3 .
1 45 GLU 5 18 25 11 44.0 0.3 .
1 46 GLN 7 19 31 11 35.5 -0.2 .
1 47 VAL 5 10 20 7 35.0 -0.2 .
1 48 VAL 5 14 33 6 18.2 -1.2 >sigma
1 49 ALA 3 7 10 3 30.0 -0.5 .
1 50 GLY 3 8 14 3 21.4 -1.0 >sigma
1 51 THR 4 25 34 13 38.2 -0.0 .
1 52 LEU 7 21 55 10 18.2 -1.2 >sigma
1 53 HIS 6 24 35 12 34.3 -0.3 .
1 54 HIS 6 15 25 10 40.0 0.1 .
1 55 LEU 7 43 41 26 63.4 1.5 >sigma
1 56 VAL 5 26 41 9 22.0 -1.0 >sigma
1 57 LEU 7 34 86 21 24.4 -0.9 .
1 58 GLU 5 18 46 16 34.8 -0.2 .
1 59 VAL 5 35 59 15 25.4 -0.8 .
1 60 LEU 7 29 46 17 37.0 -0.1 .
1 61 ASP 4 15 22 9 40.9 0.1 .
1 62 ALA 3 12 8 7 87.5 2.9 >sigma
1 63 GLY 3 11 13 8 61.5 1.3 >sigma
1 64 LYS 7 12 16 7 43.8 0.3 .
1 65 LYS 7 8 20 6 30.0 -0.5 .
1 66 LYS 7 6 17 4 23.5 -0.9 .
1 67 LEU 7 22 45 13 28.9 -0.6 .
1 68 TYR 6 29 58 18 31.0 -0.5 .
1 69 GLU 5 14 36 11 30.6 -0.5 .
1 70 ALA 3 14 32 10 31.3 -0.4 .
1 71 LYS 7 16 38 10 26.3 -0.7 .
1 72 ILE 6 36 73 29 39.7 0.1 .
1 73 TRP 10 21 41 13 31.7 -0.4 .
1 74 VAL 5 18 46 12 26.1 -0.8 .
1 75 LYS 7 2 31 1 3.2 -2.1 >sigma
1 76 PRO 5 1 19 1 5.3 -2.0 >sigma
1 77 TRP 10 3 12 3 25.0 -0.8 .
1 78 MET 6 4 25 2 8.0 -1.8 >sigma
1 79 ASP 4 6 10 2 20.0 -1.1 >sigma
1 80 PHE 7 2 10 0 0.0 -2.3 >sigma
1 81 LYS 7 20 40 11 27.5 -0.7 .
1 82 GLN 7 11 15 6 40.0 0.1 .
1 83 LEU 7 19 56 16 28.6 -0.6 .
1 84 GLN 7 22 35 15 42.9 0.2 .
1 85 GLU 5 20 24 10 41.7 0.2 .
1 86 PHE 7 29 62 20 32.3 -0.4 .
1 87 LYS 7 10 33 5 15.2 -1.4 >sigma
1 88 HIS 6 7 14 3 21.4 -1.0 >sigma
1 89 VAL 5 29 47 17 36.2 -0.2 .
1 90 ARG 7 4 21 3 14.3 -1.5 >sigma
1 91 ASP 4 4 13 1 7.7 -1.8 >sigma
1 92 VAL 5 6 17 3 17.6 -1.3 >sigma
1 93 PRO 5 6 11 3 27.3 -0.7 .
1 94 SER 4 6 10 1 10.0 -1.7 >sigma
1 95 PHE 7 11 25 5 20.0 -1.1 >sigma
1 96 THR 4 19 34 10 29.4 -0.6 .
1 97 SER 4 4 5 2 40.0 0.1 .
1 98 SER 4 7 11 3 27.3 -0.7 .
1 99 ASP 4 10 9 4 44.4 0.3 .
1 100 LEU 7 24 43 7 16.3 -1.3 >sigma
1 101 GLY 3 15 7 5 71.4 1.9 >sigma
1 102 ALA 3 11 5 4 80.0 2.4 >sigma
1 103 LYS 7 8 8 5 62.5 1.4 >sigma
1 104 THR 4 5 8 4 50.0 0.7 .
1 105 ASP 4 3 6 2 33.3 -0.3 .
1 106 ASP 4 6 6 3 50.0 0.7 .
1 107 GLN 7 12 10 6 60.0 1.3 >sigma
1 108 VAL 5 19 11 6 54.5 0.9 .
1 109 SER 4 9 6 3 50.0 0.7 .
1 110 GLY 3 6 14 5 35.7 -0.2 .
1 111 TRP 10 11 20 7 35.0 -0.2 .
1 112 ARG 7 15 17 8 47.1 0.5 .
1 113 PRO 5 21 25 11 44.0 0.3 .
1 114 VAL 5 41 46 24 52.2 0.8 .
1 115 PRO 5 20 22 14 63.6 1.5 >sigma
1 116 VAL 5 30 36 21 58.3 1.2 >sigma
1 117 HIS 6 30 22 17 77.3 2.3 >sigma
1 118 ASP 4 23 29 17 58.6 1.2 >sigma
1 119 PRO 5 10 13 5 38.5 -0.0 .
1 120 VAL 5 26 35 16 45.7 0.4 .
1 121 VAL 5 53 61 38 62.3 1.4 >sigma
1 122 GLN 7 54 39 27 69.2 1.8 >sigma
1 123 ASP 4 26 17 12 70.6 1.9 >sigma
1 124 ALA 3 26 32 16 50.0 0.7 .
1 125 ALA 3 35 34 16 47.1 0.5 .
1 126 HIS 6 24 34 16 47.1 0.5 .
1 127 HIS 6 14 20 8 40.0 0.1 .
1 128 ALA 3 32 34 18 52.9 0.8 .
1 129 ILE 6 48 62 24 38.7 -0.0 .
1 130 LYS 7 19 31 13 41.9 0.2 .
1 131 THR 4 31 43 21 48.8 0.6 .
1 132 ILE 6 64 68 34 50.0 0.7 .
1 133 GLN 7 29 36 16 44.4 0.3 .
1 134 GLU 5 30 29 14 48.3 0.6 .
1 135 ARG 7 31 28 17 60.7 1.3 >sigma
1 136 SER 4 16 16 8 50.0 0.7 .
1 137 ASN 6 14 19 6 31.6 -0.4 .
1 138 SER 4 10 9 6 66.7 1.7 >sigma
1 139 LEU 7 32 35 13 37.1 -0.1 .
1 140 PHE 7 16 14 6 42.9 0.2 .
1 141 PRO 5 18 26 11 42.3 0.2 .
1 142 TYR 6 30 44 19 43.2 0.3 .
1 143 GLU 5 7 19 5 26.3 -0.7 .
1 144 LEU 7 28 62 18 29.0 -0.6 .
1 145 SER 4 27 25 19 76.0 2.2 >sigma
1 146 GLU 5 19 22 11 50.0 0.7 .
1 147 VAL 5 44 50 21 42.0 0.2 .
1 148 VAL 5 27 34 15 44.1 0.3 .
1 149 HIS 6 24 24 14 58.3 1.2 >sigma
1 150 ALA 3 26 32 17 53.1 0.8 .
1 151 ASN 6 27 36 17 47.2 0.5 .
1 152 ALA 3 28 30 18 60.0 1.3 >sigma
1 153 GLU 5 19 26 10 38.5 -0.0 .
1 154 VAL 5 24 28 11 39.3 0.0 .
1 155 VAL 5 35 40 15 37.5 -0.1 .
1 156 ASP 4 12 13 7 53.8 0.9 .
1 157 THR 4 12 18 8 44.4 0.3 .
1 158 SER 4 17 18 9 50.0 0.7 .
1 159 ALA 3 24 28 17 60.7 1.3 >sigma
1 160 LYS 7 27 40 13 32.5 -0.4 .
1 161 PHE 7 50 61 38 62.3 1.4 >sigma
1 162 ASP 4 16 15 10 66.7 1.7 >sigma
1 163 MET 6 14 47 9 19.1 -1.2 >sigma
1 164 LEU 7 37 60 21 35.0 -0.2 .
1 165 LEU 7 42 62 24 38.7 -0.0 .
1 166 LYS 7 31 74 22 29.7 -0.5 .
1 167 VAL 5 42 46 24 52.2 0.8 .
1 168 LYS 7 29 47 16 34.0 -0.3 .
1 169 ARG 7 19 42 12 28.6 -0.6 .
1 170 GLY 3 4 6 2 33.3 -0.3 .
1 171 GLY 3 4 11 2 18.2 -1.2 >sigma
1 172 LYS 7 41 56 26 46.4 0.5 .
1 173 GLU 5 30 32 16 50.0 0.7 .
1 174 GLU 5 22 26 15 57.7 1.1 >sigma
1 175 LYS 7 28 58 16 27.6 -0.7 .
1 176 TYR 6 50 59 33 55.9 1.0 >sigma
1 177 LYS 7 45 45 28 62.2 1.4 >sigma
1 178 VAL 5 27 49 18 36.7 -0.1 .
1 179 GLU 5 33 38 23 60.5 1.3 >sigma
1 180 VAL 5 46 59 31 52.5 0.8 .
1 181 HIS 6 32 47 22 46.8 0.5 .
1 182 LYS 7 44 39 25 64.1 1.5 >sigma
1 183 SER 4 15 15 6 40.0 0.1 .
1 184 THR 4 2 8 1 12.5 -1.6 >sigma
1 185 GLU 5 5 10 3 30.0 -0.5 .
1 186 GLU 5 8 18 4 22.2 -1.0 .
1 187 GLY 3 4 11 3 27.3 -0.7 .
1 188 GLY 3 8 9 4 44.4 0.3 .
1 189 PHE 7 50 47 28 59.6 1.2 >sigma
1 190 ASN 6 28 28 14 50.0 0.7 .
1 191 LEU 7 42 71 21 29.6 -0.5 .
1 192 LYS 7 24 39 16 41.0 0.1 .
1 193 LYS 7 31 34 18 52.9 0.8 .
1 194 VAL 5 39 40 21 52.5 0.8 .
1 195 ASP 4 25 22 15 68.2 1.7 >sigma
1 196 LEU 7 28 27 16 59.3 1.2 >sigma
1 197 ASP 4 34 29 19 65.5 1.6 >sigma
1 198 HIS 6 14 12 5 41.7 0.2 .
1 199 SER 4 6 4 3 75.0 2.1 >sigma
stop_
save_
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