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 |
|
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535894 |
2lpc   |
18250 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lpc
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2928
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1030
_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 38.7
_NOE_completeness_stats.Constraint_unexpanded_count 2829
_NOE_completeness_stats.Constraint_count 3091
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2647
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 7
_NOE_completeness_stats.Constraint_intraresidue_count 961
_NOE_completeness_stats.Constraint_surplus_count 118
_NOE_completeness_stats.Constraint_observed_count 2005
_NOE_completeness_stats.Constraint_expected_count 2580
_NOE_completeness_stats.Constraint_matched_count 998
_NOE_completeness_stats.Constraint_unmatched_count 1007
_NOE_completeness_stats.Constraint_exp_nonobs_count 1582
_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 821 887 514 57.9 1.0 >sigma
medium-range 698 787 233 29.6 -0.5 .
long-range 486 906 251 27.7 -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 45 31 8 8 0 1 0 0 0 0 . 1 68.9 68.9
shell 2.00 2.50 217 120 18 34 37 18 8 2 0 0 . 0 55.3 57.6
shell 2.50 3.00 481 257 1 16 65 84 34 22 11 11 . 13 53.4 54.9
shell 3.00 3.50 673 255 0 1 19 44 48 68 27 14 . 34 37.9 46.8
shell 3.50 4.00 1164 335 0 1 4 22 55 62 71 50 . 70 28.8 38.7
shell 4.00 4.50 1625 325 0 0 0 2 18 32 42 57 . 174 20.0 31.5
shell 4.50 5.00 2321 247 0 0 0 0 4 11 18 40 . 174 10.6 24.1
shell 5.00 5.50 2907 192 0 0 0 0 2 2 5 15 . 168 6.6 18.7
shell 5.50 6.00 3477 108 0 0 0 0 0 0 3 8 . 97 3.1 14.5
shell 6.00 6.50 3663 55 0 0 0 0 0 0 1 2 . 52 1.5 11.6
shell 6.50 7.00 4053 33 0 0 0 0 0 0 2 0 . 31 0.8 9.5
shell 7.00 7.50 4291 15 0 0 0 0 0 0 0 1 . 14 0.3 7.9
shell 7.50 8.00 4815 14 0 0 0 0 0 0 0 0 . 14 0.3 6.7
shell 8.00 8.50 5240 7 0 0 0 0 0 0 0 0 . 7 0.1 5.7
shell 8.50 9.00 5488 5 0 0 0 0 0 0 0 0 . 5 0.1 4.9
sums . . 40460 1999 27 60 125 171 169 199 180 198 . 854 . .
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 1 4 1 25.0 -0.6 .
1 2 SER 4 2 11 1 9.1 -1.4 >sigma
1 3 GLN 7 4 13 2 15.4 -1.1 >sigma
1 4 SER 4 9 11 5 45.5 0.4 .
1 5 ASN 6 24 34 16 47.1 0.5 .
1 6 ARG 7 20 36 11 30.6 -0.3 .
1 7 GLU 5 22 27 11 40.7 0.2 .
1 8 LEU 7 55 59 20 33.9 -0.2 .
1 9 VAL 5 48 59 24 40.7 0.2 .
1 10 VAL 5 42 44 23 52.3 0.7 .
1 11 ASP 4 19 21 9 42.9 0.3 .
1 12 PHE 7 33 45 16 35.6 -0.1 .
1 13 LEU 7 42 65 20 30.8 -0.3 .
1 14 SER 4 20 27 10 37.0 -0.0 .
1 15 TYR 6 16 20 10 50.0 0.6 .
1 16 LYS 7 14 37 7 18.9 -0.9 .
1 17 LEU 7 50 67 27 40.3 0.1 .
1 18 SER 4 27 17 11 64.7 1.3 >sigma
1 19 GLN 7 18 17 8 47.1 0.5 .
1 20 LYS 7 38 40 17 42.5 0.2 .
1 21 GLY 3 14 9 7 77.8 1.9 >sigma
1 22 TYR 6 43 46 25 54.3 0.8 .
1 23 SER 4 13 14 6 42.9 0.3 .
1 24 TRP 10 33 47 17 36.2 -0.1 .
1 25 SER 4 10 17 7 41.2 0.2 .
1 26 GLN 7 12 17 6 35.3 -0.1 .
1 27 PHE 7 26 45 18 40.0 0.1 .
1 28 SER 4 14 13 5 38.5 0.0 .
1 29 ASP 4 10 17 5 29.4 -0.4 .
1 30 VAL 5 12 16 6 37.5 -0.0 .
1 31 GLU 5 9 14 6 42.9 0.3 .
1 32 GLU 5 10 17 6 35.3 -0.1 .
1 33 ASN 6 12 11 4 36.4 -0.1 .
1 34 ARG 7 10 4 2 50.0 0.6 .
1 35 THR 4 10 4 2 50.0 0.6 .
1 36 GLU 5 8 6 3 50.0 0.6 .
1 37 ALA 3 11 8 5 62.5 1.2 >sigma
1 38 PRO 5 11 9 6 66.7 1.4 >sigma
1 39 GLU 5 10 5 5 100.0 3.0 >sigma
1 40 GLY 3 8 10 3 30.0 -0.4 .
1 41 THR 4 5 8 3 37.5 -0.0 .
1 42 GLU 5 13 16 7 43.8 0.3 .
1 43 SER 4 11 27 9 33.3 -0.2 .
1 44 GLU 5 9 12 5 41.7 0.2 .
1 45 ALA 3 25 22 11 50.0 0.6 .
1 46 VAL 5 51 59 32 54.2 0.8 .
1 47 LYS 7 28 36 14 38.9 0.1 .
1 48 GLN 7 39 22 15 68.2 1.5 >sigma
1 49 ALA 3 36 36 19 52.8 0.7 .
1 50 LEU 7 50 66 29 43.9 0.3 .
1 51 ARG 7 17 19 7 36.8 -0.0 .
1 52 GLU 5 20 23 6 26.1 -0.5 .
1 53 ALA 3 43 32 20 62.5 1.2 >sigma
1 54 GLY 3 15 19 10 52.6 0.7 .
1 55 ASP 4 15 13 4 30.8 -0.3 .
1 56 GLU 5 25 22 8 36.4 -0.1 .
1 57 PHE 7 37 47 21 44.7 0.3 .
1 58 GLU 5 17 26 11 42.3 0.2 .
1 59 LEU 7 31 16 8 50.0 0.6 .
1 60 ARG 7 24 16 9 56.3 0.9 .
1 61 TYR 6 32 25 15 60.0 1.1 >sigma
1 62 ARG 7 12 22 2 9.1 -1.4 >sigma
1 63 ARG 7 9 14 4 28.6 -0.4 .
1 64 ALA 3 22 22 14 63.6 1.2 >sigma
1 65 PHE 7 20 45 8 17.8 -0.9 .
1 66 SER 4 9 14 4 28.6 -0.4 .
1 67 ASP 4 9 13 7 53.8 0.8 .
1 68 LEU 7 27 31 11 35.5 -0.1 .
1 69 THR 4 17 25 9 36.0 -0.1 .
1 70 SER 4 9 14 5 35.7 -0.1 .
1 71 GLN 7 20 25 12 48.0 0.5 .
1 72 LEU 7 15 53 8 15.1 -1.1 >sigma
1 73 HIS 6 3 11 1 9.1 -1.4 >sigma
1 74 ILE 6 35 60 18 30.0 -0.4 .
1 75 THR 4 8 11 2 18.2 -0.9 .
1 76 PRO 5 0 11 0 0.0 -1.8 >sigma
1 77 GLY 3 5 6 0 0.0 -1.8 >sigma
1 78 THR 4 4 26 1 3.8 -1.6 >sigma
1 79 ALA 3 14 11 6 54.5 0.8 .
1 80 TYR 6 17 36 6 16.7 -1.0 .
1 81 GLN 7 14 20 13 65.0 1.3 >sigma
1 82 SER 4 17 21 7 33.3 -0.2 .
1 83 PHE 7 20 63 7 11.1 -1.3 >sigma
1 84 GLU 5 24 33 15 45.5 0.4 .
1 85 GLN 7 24 26 14 53.8 0.8 .
1 86 VAL 5 39 46 25 54.3 0.8 .
1 87 VAL 5 42 56 27 48.2 0.5 .
1 88 ASN 6 20 25 13 52.0 0.7 .
1 89 GLU 5 30 17 9 52.9 0.7 .
1 90 LEU 7 49 59 22 37.3 -0.0 .
1 91 PHE 7 36 41 16 39.0 0.1 .
1 92 ARG 7 20 17 9 52.9 0.7 .
1 93 ASP 4 13 17 9 52.9 0.7 .
1 94 GLY 3 17 9 9 100.0 3.0 >sigma
1 95 VAL 5 28 42 16 38.1 0.0 .
1 96 ASN 6 16 16 9 56.3 0.9 .
1 97 TRP 10 41 62 20 32.3 -0.3 .
1 98 GLY 3 18 18 6 33.3 -0.2 .
1 99 ARG 7 30 46 14 30.4 -0.3 .
1 100 ILE 6 70 69 34 49.3 0.6 .
1 101 VAL 5 64 54 32 59.3 1.0 >sigma
1 102 ALA 3 33 28 18 64.3 1.3 >sigma
1 103 PHE 7 39 69 18 26.1 -0.5 .
1 104 PHE 7 31 69 15 21.7 -0.8 .
1 105 SER 4 14 21 10 47.6 0.5 .
1 106 PHE 7 38 56 16 28.6 -0.4 .
1 107 GLY 3 22 26 12 46.2 0.4 .
1 108 GLY 3 21 28 12 42.9 0.3 .
1 109 ALA 3 28 20 13 65.0 1.3 >sigma
1 110 LEU 7 41 66 20 30.3 -0.3 .
1 111 CYS 4 24 41 18 43.9 0.3 .
1 112 VAL 5 36 53 26 49.1 0.6 .
1 113 GLU 5 26 28 13 46.4 0.4 .
1 114 SER 4 27 45 15 33.3 -0.2 .
1 115 VAL 5 40 47 22 46.8 0.4 .
1 116 ASP 4 25 17 13 76.5 1.9 >sigma
1 117 LYS 7 24 30 14 46.7 0.4 .
1 118 GLU 5 28 11 9 81.8 2.1 >sigma
1 119 MET 6 32 53 17 32.1 -0.3 .
1 120 GLN 7 29 31 16 51.6 0.7 .
1 121 VAL 5 18 25 11 44.0 0.3 .
1 122 LEU 7 38 66 20 30.3 -0.3 .
1 123 VAL 5 45 56 25 44.6 0.3 .
1 124 SER 4 21 17 12 70.6 1.6 >sigma
1 125 ARG 7 47 34 17 50.0 0.6 .
1 126 ILE 6 85 75 44 58.7 1.0 >sigma
1 127 ALA 3 32 37 19 51.4 0.7 .
1 128 ALA 3 19 18 8 44.4 0.3 .
1 129 TRP 10 52 60 15 25.0 -0.6 .
1 130 MET 6 40 57 16 28.1 -0.5 .
1 131 ALA 3 25 33 13 39.4 0.1 .
1 132 THR 4 25 20 10 50.0 0.6 .
1 133 TYR 6 21 56 10 17.9 -0.9 .
1 134 LEU 7 54 74 27 36.5 -0.1 .
1 135 ASN 6 26 21 13 61.9 1.2 >sigma
1 136 ASP 4 19 15 8 53.3 0.8 .
1 137 HIS 6 18 18 9 50.0 0.6 .
1 138 LEU 7 54 65 27 41.5 0.2 .
1 139 GLU 5 34 34 20 58.8 1.0 >sigma
1 140 PRO 5 16 19 9 47.4 0.5 .
1 141 TRP 10 45 51 20 39.2 0.1 .
1 142 ILE 6 83 66 32 48.5 0.5 .
1 143 GLN 7 33 24 13 54.2 0.8 .
1 144 GLU 5 29 18 15 83.3 2.2 >sigma
1 145 ASN 6 35 26 16 61.5 1.1 >sigma
1 146 GLY 3 12 9 6 66.7 1.4 >sigma
1 147 GLY 3 20 17 10 58.8 1.0 >sigma
1 148 TRP 10 53 73 27 37.0 -0.0 .
1 149 ASP 4 23 12 9 75.0 1.8 >sigma
1 150 THR 4 28 24 11 45.8 0.4 .
1 151 PHE 7 52 66 22 33.3 -0.2 .
1 152 VAL 5 41 48 24 50.0 0.6 .
1 153 GLU 5 12 20 7 35.0 -0.1 .
1 154 LEU 7 14 31 10 32.3 -0.3 .
1 155 TYR 6 21 40 12 30.0 -0.4 .
1 156 GLY 3 11 12 5 41.7 0.2 .
1 157 ASN 6 5 9 4 44.4 0.3 .
1 158 ASN 6 2 10 2 20.0 -0.8 .
1 159 ALA 3 3 13 2 15.4 -1.1 >sigma
1 160 ALA 3 4 14 4 28.6 -0.4 .
1 161 ALA 3 6 18 6 33.3 -0.2 .
1 162 GLU 5 4 17 4 23.5 -0.7 .
1 163 SER 4 2 13 1 7.7 -1.4 >sigma
1 164 ARG 7 0 20 0 0.0 -1.8 >sigma
1 165 LYS 7 1 15 0 0.0 -1.8 >sigma
1 166 GLY 3 0 15 0 0.0 -1.8 >sigma
1 167 GLN 7 0 17 0 0.0 -1.8 >sigma
1 168 GLU 5 0 17 0 0.0 -1.8 >sigma
1 169 ARG 7 2 17 2 11.8 -1.2 >sigma
1 170 LEU 7 2 17 2 11.8 -1.2 >sigma
1 171 GLU 5 0 12 0 0.0 -1.8 >sigma
1 172 HIS 6 0 11 0 0.0 -1.8 >sigma
1 173 HIS 6 0 7 0 0.0 -1.8 >sigma
1 174 HIS 6 0 8 0 0.0 -1.8 >sigma
1 175 HIS 6 0 7 0 0.0 -1.8 >sigma
1 176 HIS 6 0 7 0 0.0 -1.8 >sigma
1 177 HIS 6 0 8 0 0.0 -1.8 >sigma
1 178 LEU 7 0 8 0 0.0 -1.8 >sigma
1 179 GLU 5 0 8 0 0.0 -1.8 >sigma
1 180 HIS 6 0 8 0 0.0 -1.8 >sigma
1 181 HIS 6 0 8 0 0.0 -1.8 >sigma
1 182 HIS 6 0 8 0 0.0 -1.8 >sigma
1 183 HIS 6 0 8 0 0.0 -1.8 >sigma
1 184 HIS 6 0 8 0 0.0 -1.8 >sigma
1 185 HIS 6 0 4 0 0.0 -1.8 >sigma
stop_
save_
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