NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
440128 | 2k7s | 15928 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k7s save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 119 _NOE_completeness_stats.Total_atom_count 1905 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 676 _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 62.5 _NOE_completeness_stats.Constraint_unexpanded_count 3067 _NOE_completeness_stats.Constraint_count 3538 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2466 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 124 _NOE_completeness_stats.Constraint_intraresidue_count 987 _NOE_completeness_stats.Constraint_surplus_count 287 _NOE_completeness_stats.Constraint_observed_count 2140 _NOE_completeness_stats.Constraint_expected_count 2228 _NOE_completeness_stats.Constraint_matched_count 1392 _NOE_completeness_stats.Constraint_unmatched_count 748 _NOE_completeness_stats.Constraint_exp_nonobs_count 836 _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 538 526 346 65.8 0.5 . medium-range 501 435 286 65.7 0.5 . long-range 1101 1267 760 60.0 -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 92 78 9 35 23 10 1 0 0 0 . 0 84.8 84.8 shell 2.00 2.50 276 225 15 104 64 31 11 0 0 0 . 0 81.5 82.3 shell 2.50 3.00 393 285 2 52 118 87 18 5 2 1 . 0 72.5 77.3 shell 3.00 3.50 592 368 0 18 116 138 68 21 5 2 . 0 62.2 70.7 shell 3.50 4.00 875 436 0 5 42 217 117 35 19 1 . 0 49.8 62.5 shell 4.00 4.50 1382 353 0 0 15 70 137 91 33 7 . 0 25.5 48.3 shell 4.50 5.00 1749 234 0 0 6 30 53 61 68 14 . 2 13.4 36.9 shell 5.00 5.50 2080 98 0 0 0 11 18 24 43 2 . 0 4.7 27.9 shell 5.50 6.00 2475 39 0 0 0 2 5 15 14 3 . 0 1.6 21.3 shell 6.00 6.50 2727 18 0 0 0 0 0 2 15 1 . 0 0.7 16.9 shell 6.50 7.00 3151 4 0 0 0 0 0 1 2 1 . 0 0.1 13.5 shell 7.00 7.50 3391 0 0 0 0 0 0 0 0 0 . 0 0.0 11.1 shell 7.50 8.00 3614 2 0 0 0 0 0 2 0 0 . 0 0.1 9.4 shell 8.00 8.50 3994 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 shell 8.50 9.00 4285 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 sums . . 31076 2140 26 214 384 596 428 257 201 32 . 2 . . 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 -2.5 >sigma 1 2 ALA 3 0 5 0 0.0 -2.5 >sigma 1 3 MET 6 5 21 4 19.0 -1.6 >sigma 1 4 ASP 4 0 7 0 0.0 -2.5 >sigma 1 5 ASN 6 8 25 7 28.0 -1.3 >sigma 1 6 VAL 5 9 22 4 18.2 -1.7 >sigma 1 7 CYS 4 0 11 0 0.0 -2.5 >sigma 1 8 GLN 7 6 14 5 35.7 -0.9 . 1 9 PRO 5 24 45 19 42.2 -0.6 . 1 10 THR 4 17 23 10 43.5 -0.6 . 1 11 GLU 5 36 33 20 60.6 0.2 . 1 12 PHE 7 83 86 61 70.9 0.6 . 1 13 ILE 6 45 39 24 61.5 0.2 . 1 14 SER 4 42 35 22 62.9 0.3 . 1 15 ARG 7 52 61 26 42.6 -0.6 . 1 16 HIS 6 53 52 39 75.0 0.8 . 1 17 ASN 6 42 31 25 80.6 1.0 >sigma 1 18 ILE 6 40 44 28 63.6 0.3 . 1 19 GLU 5 37 34 26 76.5 0.8 . 1 20 GLY 3 29 27 17 63.0 0.3 . 1 21 ILE 6 65 54 44 81.5 1.1 >sigma 1 22 PHE 7 101 87 65 74.7 0.8 . 1 23 THR 4 28 23 17 73.9 0.7 . 1 24 PHE 7 49 50 32 64.0 0.3 . 1 25 VAL 5 81 74 56 75.7 0.8 . 1 26 ASP 4 38 30 19 63.3 0.3 . 1 27 HIS 6 17 21 11 52.4 -0.2 . 1 28 ARG 7 30 48 17 35.4 -0.9 . 1 29 CYS 4 44 37 29 78.4 0.9 . 1 30 VAL 5 51 49 31 63.3 0.3 . 1 31 ALA 3 21 25 16 64.0 0.3 . 1 32 THR 4 56 48 35 72.9 0.7 . 1 33 VAL 5 85 73 61 83.6 1.2 >sigma 1 34 GLY 3 27 18 15 83.3 1.1 >sigma 1 35 TYR 6 66 72 53 73.6 0.7 . 1 36 GLN 7 35 45 25 55.6 -0.1 . 1 37 PRO 5 41 41 29 70.7 0.6 . 1 38 GLN 7 29 29 21 72.4 0.7 . 1 39 GLU 5 39 39 28 71.8 0.6 . 1 40 LEU 7 73 81 53 65.4 0.4 . 1 41 LEU 7 53 45 36 80.0 1.0 . 1 42 GLY 3 16 14 11 78.6 0.9 . 1 43 LYS 7 38 34 26 76.5 0.8 . 1 44 ASN 6 55 44 33 75.0 0.8 . 1 45 ILE 6 67 74 44 59.5 0.1 . 1 46 VAL 5 63 72 37 51.4 -0.2 . 1 47 GLU 5 29 25 20 80.0 1.0 . 1 48 PHE 7 52 61 38 62.3 0.2 . 1 49 CYS 4 39 37 24 64.9 0.3 . 1 50 HIS 6 46 44 27 61.4 0.2 . 1 51 PRO 5 22 24 16 66.7 0.4 . 1 52 GLU 5 18 13 10 76.9 0.9 . 1 53 ASP 4 36 28 15 53.6 -0.1 . 1 54 GLN 7 56 52 30 57.7 0.0 . 1 55 GLN 7 32 23 18 78.3 0.9 . 1 56 LEU 7 53 44 29 65.9 0.4 . 1 57 LEU 7 62 79 41 51.9 -0.2 . 1 58 ARG 7 40 45 23 51.1 -0.3 . 1 59 ASP 4 39 23 21 91.3 1.5 >sigma 1 60 SER 4 37 35 23 65.7 0.4 . 1 61 PHE 7 64 78 44 56.4 -0.0 . 1 62 GLN 7 28 28 17 60.7 0.2 . 1 63 GLN 7 41 46 26 56.5 -0.0 . 1 64 VAL 5 73 76 53 69.7 0.6 . 1 65 VAL 5 51 55 33 60.0 0.1 . 1 66 LYS 7 35 34 20 58.8 0.1 . 1 67 LEU 7 36 37 23 62.2 0.2 . 1 68 LYS 7 29 31 16 51.6 -0.2 . 1 69 GLY 3 12 15 7 46.7 -0.4 . 1 70 GLN 7 24 21 15 71.4 0.6 . 1 71 VAL 5 24 30 16 53.3 -0.2 . 1 72 LEU 7 39 59 24 40.7 -0.7 . 1 73 SER 4 15 9 7 77.8 0.9 . 1 74 VAL 5 52 44 29 65.9 0.4 . 1 75 MET 6 44 45 34 75.6 0.8 . 1 76 PHE 7 73 84 50 59.5 0.1 . 1 77 ARG 7 42 56 30 53.6 -0.1 . 1 78 PHE 7 78 87 55 63.2 0.3 . 1 79 ARG 7 41 48 27 56.3 -0.0 . 1 80 SER 4 34 37 24 64.9 0.3 . 1 81 LYS 7 44 40 32 80.0 1.0 . 1 82 ASN 6 18 17 11 64.7 0.3 . 1 83 GLN 7 22 25 11 44.0 -0.6 . 1 84 GLU 5 22 19 13 68.4 0.5 . 1 85 TRP 10 56 48 34 70.8 0.6 . 1 86 LEU 7 49 44 27 61.4 0.2 . 1 87 TRP 10 42 45 29 64.4 0.3 . 1 88 MET 6 62 64 41 64.1 0.3 . 1 89 ARG 7 36 34 20 58.8 0.1 . 1 90 THR 4 44 40 27 67.5 0.5 . 1 91 SER 4 26 21 18 85.7 1.2 >sigma 1 92 SER 4 37 40 29 72.5 0.7 . 1 93 GLN 7 43 46 31 67.4 0.5 . 1 94 THR 4 40 38 24 63.2 0.3 . 1 95 ALA 3 43 44 35 79.5 1.0 . 1 96 GLN 7 14 17 8 47.1 -0.4 . 1 97 ASN 6 10 18 6 33.3 -1.0 >sigma 1 98 PRO 5 12 12 9 75.0 0.8 . 1 99 TYR 6 33 38 25 65.8 0.4 . 1 100 SER 4 17 19 10 52.6 -0.2 . 1 101 ASP 4 7 12 7 58.3 0.1 . 1 102 GLU 5 31 35 22 62.9 0.3 . 1 103 ILE 6 66 66 45 68.2 0.5 . 1 104 GLU 5 44 40 28 70.0 0.6 . 1 105 THR 4 50 43 34 79.1 1.0 . 1 106 ILE 6 51 51 30 58.8 0.1 . 1 107 ILE 6 71 66 46 69.7 0.6 . 1 108 CYS 4 34 25 21 84.0 1.2 >sigma 1 109 THR 4 38 32 23 71.9 0.6 . 1 110 ASN 6 20 30 16 53.3 -0.2 . 1 111 THR 4 4 14 4 28.6 -1.2 >sigma 1 112 ASN 6 0 7 0 0.0 -2.5 >sigma 1 113 VAL 5 0 9 0 0.0 -2.5 >sigma 1 114 LYS 7 0 10 0 0.0 -2.5 >sigma 1 115 ASN 6 0 9 0 0.0 -2.5 >sigma 1 116 SER 4 0 8 0 0.0 -2.5 >sigma 1 117 SER 4 0 8 0 0.0 -2.5 >sigma 1 118 GLN 7 0 15 0 0.0 -2.5 >sigma 1 119 GLU 5 2 10 2 20.0 -1.6 >sigma stop_ save_
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