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 |
|
|
590159 |
2n03   |
19753 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n03
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 215
_NOE_completeness_stats.Total_atom_count 3327
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1159
_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 33.1
_NOE_completeness_stats.Constraint_unexpanded_count 2853
_NOE_completeness_stats.Constraint_count 2853
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2697
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 106
_NOE_completeness_stats.Constraint_intraresidue_count 278
_NOE_completeness_stats.Constraint_surplus_count 129
_NOE_completeness_stats.Constraint_observed_count 2340
_NOE_completeness_stats.Constraint_expected_count 2615
_NOE_completeness_stats.Constraint_matched_count 866
_NOE_completeness_stats.Constraint_unmatched_count 1474
_NOE_completeness_stats.Constraint_exp_nonobs_count 1749
_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 661 953 342 35.9 1.0 >sigma
medium-range 717 555 177 31.9 -0.4 .
long-range 962 1107 347 31.3 -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 19 15 0 0 3 5 3 2 0 0 . 2 78.9 78.9
shell 2.00 2.50 242 101 0 0 8 24 35 15 12 4 . 3 41.7 44.4
shell 2.50 3.00 491 241 0 1 2 24 84 67 33 19 . 11 49.1 47.5
shell 3.00 3.50 676 225 0 0 2 14 47 46 56 31 . 29 33.3 40.8
shell 3.50 4.00 1187 284 0 0 0 10 45 69 72 45 . 43 23.9 33.1
shell 4.00 4.50 1857 440 0 0 0 0 16 78 112 114 . 120 23.7 29.2
shell 4.50 5.00 2611 383 0 0 0 0 1 20 74 85 . 203 14.7 23.8
shell 5.00 5.50 3083 274 0 0 0 0 0 2 29 72 . 171 8.9 19.3
shell 5.50 6.00 3600 168 0 0 0 0 1 0 6 17 . 144 4.7 15.5
shell 6.00 6.50 4112 116 0 0 0 0 0 0 0 3 . 113 2.8 12.6
shell 6.50 7.00 4680 52 0 0 0 0 0 0 0 1 . 51 1.1 10.2
shell 7.00 7.50 4888 24 0 0 0 0 0 0 0 0 . 24 0.5 8.5
shell 7.50 8.00 5451 10 0 0 0 0 0 0 0 0 . 10 0.2 7.1
shell 8.00 8.50 5917 6 0 0 0 0 0 0 0 0 . 6 0.1 6.0
shell 8.50 9.00 6470 1 0 0 0 0 0 0 0 0 . 1 0.0 5.2
sums . . 45284 2340 0 1 15 77 232 299 394 391 . 931 . .
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 3 0 0.0 -1.5 >sigma
1 2 GLY 3 0 6 0 0.0 -1.5 >sigma
1 3 HIS 6 0 7 0 0.0 -1.5 >sigma
1 4 HIS 6 0 8 0 0.0 -1.5 >sigma
1 5 HIS 6 0 7 0 0.0 -1.5 >sigma
1 6 HIS 6 0 7 0 0.0 -1.5 >sigma
1 7 HIS 6 0 7 0 0.0 -1.5 >sigma
1 8 HIS 6 0 7 0 0.0 -1.5 >sigma
1 9 SER 4 0 8 0 0.0 -1.5 >sigma
1 10 HIS 6 0 8 0 0.0 -1.5 >sigma
1 11 MET 6 1 8 0 0.0 -1.5 >sigma
1 12 GLN 7 7 9 2 22.2 -0.5 .
1 13 LEU 7 15 11 6 54.5 1.0 >sigma
1 14 ALA 3 8 9 6 66.7 1.6 >sigma
1 15 SER 4 10 6 3 50.0 0.8 .
1 16 TRP 10 3 6 2 33.3 0.0 .
1 17 SER 4 5 6 3 50.0 0.8 .
1 18 ASP 4 3 7 2 28.6 -0.2 .
1 19 PRO 5 0 7 0 0.0 -1.5 >sigma
1 20 THR 4 5 7 2 28.6 -0.2 .
1 21 GLU 5 12 10 7 70.0 1.8 >sigma
1 22 GLU 5 8 10 5 50.0 0.8 .
1 23 THR 4 7 9 4 44.4 0.6 .
1 24 GLY 3 2 6 2 33.3 0.0 .
1 25 PRO 5 0 13 0 0.0 -1.5 >sigma
1 26 VAL 5 36 54 15 27.8 -0.2 .
1 27 ALA 3 20 35 9 25.7 -0.3 .
1 28 GLY 3 11 26 5 19.2 -0.6 .
1 29 ILE 6 48 55 21 38.2 0.3 .
1 30 LEU 7 69 68 30 44.1 0.6 .
1 31 ASP 4 18 22 6 27.3 -0.3 .
1 32 THR 4 38 22 15 68.2 1.7 >sigma
1 33 GLU 5 33 18 13 72.2 1.9 >sigma
1 34 THR 4 25 15 11 73.3 1.9 >sigma
1 35 LEU 7 46 27 18 66.7 1.6 >sigma
1 36 GLU 5 23 18 8 44.4 0.6 .
1 37 LYS 7 16 28 3 10.7 -1.0 >sigma
1 38 VAL 5 37 34 14 41.2 0.4 .
1 39 SER 4 8 25 4 16.0 -0.8 .
1 40 ILE 6 36 56 9 16.1 -0.8 .
1 41 THR 4 7 20 2 10.0 -1.1 >sigma
1 42 GLU 5 10 25 3 12.0 -1.0 .
1 43 ALA 3 35 35 16 45.7 0.6 .
1 44 MET 6 14 31 4 12.9 -0.9 .
1 45 HIS 6 8 16 3 18.8 -0.7 .
1 46 ARG 7 9 11 3 27.3 -0.3 .
1 47 ASN 6 14 16 5 31.3 -0.1 .
1 48 LEU 7 38 48 17 35.4 0.1 .
1 49 VAL 5 52 54 22 40.7 0.4 .
1 50 ASP 4 13 15 5 33.3 0.0 .
1 51 ASN 6 25 18 12 66.7 1.6 >sigma
1 52 ILE 6 30 25 11 44.0 0.5 .
1 53 THR 4 28 34 14 41.2 0.4 .
1 54 GLY 3 14 22 5 22.7 -0.5 .
1 55 GLN 7 12 34 5 14.7 -0.8 .
1 56 ARG 7 11 24 3 12.5 -1.0 .
1 57 LEU 7 25 48 9 18.8 -0.7 .
1 58 LEU 7 26 55 8 14.5 -0.9 .
1 59 GLU 5 10 26 3 11.5 -1.0 >sigma
1 60 ALA 3 19 22 8 36.4 0.2 .
1 61 GLN 7 18 45 4 8.9 -1.1 >sigma
1 62 ALA 3 37 28 15 53.6 1.0 >sigma
1 63 CYS 4 13 22 4 18.2 -0.7 .
1 64 THR 4 12 19 5 26.3 -0.3 .
1 65 GLY 3 6 9 1 11.1 -1.0 >sigma
1 66 GLY 3 10 15 0 0.0 -1.5 >sigma
1 67 ILE 6 53 55 20 36.4 0.2 .
1 68 ILE 6 29 41 3 7.3 -1.2 >sigma
1 69 ASP 4 9 21 1 4.8 -1.3 >sigma
1 70 PRO 5 2 34 1 2.9 -1.4 >sigma
1 71 SER 4 14 11 8 72.7 1.9 >sigma
1 72 THR 4 19 19 13 68.4 1.7 >sigma
1 73 GLY 3 10 16 8 50.0 0.8 .
1 74 GLU 5 18 25 7 28.0 -0.2 .
1 75 ARG 7 9 20 1 5.0 -1.3 >sigma
1 76 PHE 7 6 29 0 0.0 -1.5 >sigma
1 77 PRO 5 0 21 0 0.0 -1.5 >sigma
1 78 VAL 5 87 51 31 60.8 1.3 >sigma
1 79 THR 4 45 25 16 64.0 1.5 >sigma
1 80 ASP 4 29 22 9 40.9 0.4 .
1 81 ALA 3 37 30 13 43.3 0.5 .
1 82 VAL 5 72 41 27 65.9 1.6 >sigma
1 83 ASN 6 29 15 11 73.3 1.9 >sigma
1 84 LYS 7 12 7 2 28.6 -0.2 .
1 85 GLY 3 11 7 3 42.9 0.5 .
1 86 LEU 7 31 31 8 25.8 -0.3 .
1 87 VAL 5 76 52 28 53.8 1.0 >sigma
1 88 ASP 4 11 28 5 17.9 -0.7 .
1 89 LYS 7 42 24 18 75.0 2.0 >sigma
1 90 ILE 6 39 26 12 46.2 0.6 .
1 91 MET 6 49 54 24 44.4 0.6 .
1 92 VAL 5 72 37 26 70.3 1.8 >sigma
1 93 ASP 4 17 13 10 76.9 2.1 >sigma
1 94 ARG 7 24 25 9 36.0 0.2 .
1 95 ILE 6 65 63 21 33.3 0.0 .
1 96 ASN 6 36 28 15 53.6 1.0 >sigma
1 97 LEU 7 41 43 18 41.9 0.4 .
1 98 ALA 3 27 25 10 40.0 0.4 .
1 99 GLN 7 34 35 14 40.0 0.4 .
1 100 LYS 7 32 37 12 32.4 -0.0 .
1 101 ALA 3 19 24 8 33.3 0.0 .
1 102 PHE 7 7 21 3 14.3 -0.9 .
1 103 CYS 4 10 10 2 20.0 -0.6 .
1 104 GLY 3 11 6 2 33.3 0.0 .
1 105 PHE 7 18 28 12 42.9 0.5 .
1 106 GLU 5 24 21 10 47.6 0.7 .
1 107 ASP 4 13 12 3 25.0 -0.4 .
1 108 PRO 5 15 11 4 36.4 0.2 .
1 109 ARG 7 18 16 9 56.3 1.1 >sigma
1 110 THR 4 20 15 8 53.3 1.0 .
1 111 LYS 7 29 18 12 66.7 1.6 >sigma
1 112 THR 4 20 15 8 53.3 1.0 .
1 113 LYS 7 8 10 4 40.0 0.4 .
1 114 MET 6 29 25 11 44.0 0.5 .
1 115 SER 4 11 28 4 14.3 -0.9 .
1 116 ALA 3 31 24 12 50.0 0.8 .
1 117 ALA 3 43 33 19 57.6 1.2 >sigma
1 118 GLN 7 34 29 15 51.7 0.9 .
1 119 ALA 3 37 25 13 52.0 0.9 .
1 120 LEU 7 55 42 17 40.5 0.4 .
1 121 LYS 7 20 12 6 50.0 0.8 .
1 122 LYS 7 14 11 4 36.4 0.2 .
1 123 GLY 3 9 8 2 25.0 -0.4 .
1 124 TRP 10 18 20 10 50.0 0.8 .
1 125 LEU 7 43 48 13 27.1 -0.3 .
1 126 TYR 6 24 25 13 52.0 0.9 .
1 127 TYR 6 25 25 11 44.0 0.5 .
1 128 GLU 5 26 20 14 70.0 1.8 >sigma
1 129 ALA 3 27 27 12 44.4 0.6 .
1 130 GLY 3 12 24 5 20.8 -0.6 .
1 131 GLN 7 39 31 13 41.9 0.4 .
1 132 ARG 7 11 16 2 12.5 -1.0 .
1 133 PHE 7 11 40 2 5.0 -1.3 >sigma
1 134 LEU 7 32 56 12 21.4 -0.5 .
1 135 GLU 5 13 25 3 12.0 -1.0 .
1 136 VAL 5 41 38 11 28.9 -0.2 .
1 137 GLN 7 10 41 4 9.8 -1.1 >sigma
1 138 TYR 6 17 52 7 13.5 -0.9 .
1 139 LEU 7 36 46 11 23.9 -0.4 .
1 140 THR 4 15 19 4 21.1 -0.5 .
1 141 GLY 3 7 12 2 16.7 -0.8 .
1 142 GLY 3 11 23 1 4.3 -1.3 >sigma
1 143 LEU 7 59 56 15 26.8 -0.3 .
1 144 ILE 6 28 42 4 9.5 -1.1 >sigma
1 145 GLU 5 9 24 2 8.3 -1.2 >sigma
1 146 PRO 5 0 17 0 0.0 -1.5 >sigma
1 147 ASP 4 4 12 3 25.0 -0.4 .
1 148 THR 4 18 15 6 40.0 0.4 .
1 149 PRO 5 11 8 3 37.5 0.2 .
1 150 GLY 3 9 9 4 44.4 0.6 .
1 151 ARG 7 4 32 1 3.1 -1.4 >sigma
1 152 VAL 5 34 39 12 30.8 -0.1 .
1 153 PRO 5 0 25 0 0.0 -1.5 >sigma
1 154 LEU 7 59 62 17 27.4 -0.2 .
1 155 ASP 4 24 19 11 57.9 1.2 >sigma
1 156 GLU 5 36 34 13 38.2 0.3 .
1 157 ALA 3 44 37 21 56.8 1.2 >sigma
1 158 LEU 7 73 40 25 62.5 1.4 >sigma
1 159 GLN 7 42 18 12 66.7 1.6 >sigma
1 160 ARG 7 40 35 17 48.6 0.8 .
1 161 GLY 3 15 13 6 46.2 0.6 .
1 162 THR 4 43 27 19 70.4 1.8 >sigma
1 163 VAL 5 87 51 32 62.7 1.4 >sigma
1 164 ASP 4 13 15 4 26.7 -0.3 .
1 165 ALA 3 22 15 9 60.0 1.3 >sigma
1 166 ARG 7 26 21 9 42.9 0.5 .
1 167 THR 4 39 37 18 48.6 0.8 .
1 168 ALA 3 45 36 17 47.2 0.7 .
1 169 GLN 7 41 28 11 39.3 0.3 .
1 170 LYS 7 54 39 22 56.4 1.1 >sigma
1 171 LEU 7 59 68 18 26.5 -0.3 .
1 172 ARG 7 17 28 4 14.3 -0.9 .
1 173 ASP 4 26 17 7 41.2 0.4 .
1 174 VAL 5 28 31 10 32.3 -0.0 .
1 175 GLY 3 11 10 6 60.0 1.3 >sigma
1 176 ALA 3 13 11 5 45.5 0.6 .
1 177 TYR 6 9 9 3 33.3 0.0 .
1 178 SER 4 3 6 1 16.7 -0.8 .
1 179 LYS 7 5 10 1 10.0 -1.1 >sigma
1 180 TYR 6 9 11 1 9.1 -1.1 >sigma
1 181 LEU 7 39 41 12 29.3 -0.2 .
1 182 THR 4 9 15 2 13.3 -0.9 .
1 183 CYS 4 6 13 0 0.0 -1.5 >sigma
1 184 PRO 5 0 10 0 0.0 -1.5 >sigma
1 185 LYS 7 3 8 0 0.0 -1.5 >sigma
1 186 THR 4 4 13 1 7.7 -1.2 >sigma
1 187 LYS 7 5 10 3 30.0 -0.1 .
1 188 LEU 7 13 17 4 23.5 -0.4 .
1 189 LYS 7 6 11 2 18.2 -0.7 .
1 190 ILE 6 26 40 7 17.5 -0.7 .
1 191 SER 4 10 15 2 13.3 -0.9 .
1 192 TYR 6 19 34 9 26.5 -0.3 .
1 193 LYS 7 14 23 6 26.1 -0.3 .
1 194 ASP 4 9 22 3 13.6 -0.9 .
1 195 ALA 3 22 31 11 35.5 0.1 .
1 196 LEU 7 32 38 7 18.4 -0.7 .
1 197 ASP 4 10 13 3 23.1 -0.5 .
1 198 ARG 7 9 13 2 15.4 -0.8 .
1 199 SER 4 19 20 5 25.0 -0.4 .
1 200 MET 6 29 29 14 48.3 0.7 .
1 201 VAL 5 28 21 9 42.9 0.5 .
1 202 GLU 5 12 22 4 18.2 -0.7 .
1 203 GLU 5 10 14 6 42.9 0.5 .
1 204 GLY 3 12 12 7 58.3 1.2 >sigma
1 205 THR 4 16 10 6 60.0 1.3 >sigma
1 206 GLY 3 11 6 3 50.0 0.8 .
1 207 LEU 7 35 32 16 50.0 0.8 .
1 208 ARG 7 7 34 3 8.8 -1.1 >sigma
1 209 LEU 7 46 57 13 22.8 -0.5 .
1 210 LEU 7 33 53 13 24.5 -0.4 .
1 211 GLU 5 9 21 2 9.5 -1.1 >sigma
1 212 ALA 3 18 21 7 33.3 0.0 .
1 213 ALA 3 25 23 14 60.9 1.3 >sigma
1 214 ALA 3 18 21 9 42.9 0.5 .
1 215 GLN 7 11 5 4 80.0 2.3 >sigma
stop_
save_
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