NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
415690 | 2dba | 11122 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2dba save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 148 _NOE_completeness_stats.Total_atom_count 2186 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 773 _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 58.8 _NOE_completeness_stats.Constraint_unexpanded_count 2742 _NOE_completeness_stats.Constraint_count 2742 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2061 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 21 _NOE_completeness_stats.Constraint_intraresidue_count 665 _NOE_completeness_stats.Constraint_surplus_count 200 _NOE_completeness_stats.Constraint_observed_count 1856 _NOE_completeness_stats.Constraint_expected_count 1876 _NOE_completeness_stats.Constraint_matched_count 1104 _NOE_completeness_stats.Constraint_unmatched_count 752 _NOE_completeness_stats.Constraint_exp_nonobs_count 772 _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 587 663 362 54.6 -0.9 . medium-range 602 513 300 58.5 -0.1 . long-range 667 700 442 63.1 0.9 . 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 16 14 0 6 5 0 3 0 0 0 . 0 87.5 87.5 shell 2.00 2.50 213 176 0 6 72 71 23 4 0 0 . 0 82.6 83.0 shell 2.50 3.00 390 302 0 2 56 148 69 25 2 0 . 0 77.4 79.5 shell 3.00 3.50 465 279 0 0 9 92 116 52 10 0 . 0 60.0 71.1 shell 3.50 4.00 792 333 0 0 1 50 144 101 30 6 . 1 42.0 58.8 shell 4.00 4.50 1335 385 0 0 0 4 81 214 73 13 . 0 28.8 46.4 shell 4.50 5.00 1799 240 0 0 0 0 9 82 101 48 . 0 13.3 34.5 shell 5.00 5.50 2068 115 0 0 0 0 0 3 45 67 . 0 5.6 26.1 shell 5.50 6.00 2376 11 0 0 0 0 0 0 7 4 . 0 0.5 19.6 shell 6.00 6.50 2609 1 0 0 0 0 0 0 0 1 . 0 0.0 15.4 shell 6.50 7.00 3037 0 0 0 0 0 0 0 0 0 . 0 0.0 12.3 shell 7.00 7.50 3134 0 0 0 0 0 0 0 0 0 . 0 0.0 10.2 shell 7.50 8.00 3432 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6 shell 8.00 8.50 3581 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 shell 8.50 9.00 3709 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 sums . . 28956 1856 0 14 143 365 445 481 268 139 . 1 . . 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 SER 4 0 5 0 0.0 -2.5 >sigma 1 3 SER 4 0 6 0 0.0 -2.5 >sigma 1 4 GLY 3 0 5 0 0.0 -2.5 >sigma 1 5 SER 4 0 5 0 0.0 -2.5 >sigma 1 6 SER 4 0 6 0 0.0 -2.5 >sigma 1 7 GLY 3 0 5 0 0.0 -2.5 >sigma 1 8 MET 6 0 6 0 0.0 -2.5 >sigma 1 9 THR 4 1 7 1 14.3 -1.8 >sigma 1 10 VAL 5 2 8 2 25.0 -1.3 >sigma 1 11 SER 4 1 8 1 12.5 -1.9 >sigma 1 12 GLY 3 0 7 0 0.0 -2.5 >sigma 1 13 PRO 5 1 8 0 0.0 -2.5 >sigma 1 14 GLY 3 1 7 0 0.0 -2.5 >sigma 1 15 THR 4 4 8 3 37.5 -0.7 . 1 16 PRO 5 5 8 4 50.0 -0.2 . 1 17 GLU 5 4 8 4 50.0 -0.2 . 1 18 PRO 5 6 8 5 62.5 0.4 . 1 19 ARG 7 8 9 7 77.8 1.1 >sigma 1 20 PRO 5 9 9 7 77.8 1.1 >sigma 1 21 ALA 3 8 6 4 66.7 0.6 . 1 22 THR 4 8 7 5 71.4 0.8 . 1 23 PRO 5 5 8 4 50.0 -0.2 . 1 24 GLY 3 4 7 2 28.6 -1.1 >sigma 1 25 ALA 3 9 8 4 50.0 -0.2 . 1 26 SER 4 10 9 4 44.4 -0.4 . 1 27 SER 4 19 23 11 47.8 -0.3 . 1 28 VAL 5 50 52 29 55.8 0.1 . 1 29 GLU 5 12 18 9 50.0 -0.2 . 1 30 GLN 7 20 22 12 54.5 0.1 . 1 31 LEU 7 52 65 36 55.4 0.1 . 1 32 ARG 7 35 40 21 52.5 -0.0 . 1 33 LYS 7 19 18 9 50.0 -0.2 . 1 34 GLU 5 30 28 17 60.7 0.3 . 1 35 GLY 3 39 24 18 75.0 1.0 . 1 36 ASN 6 24 23 13 56.5 0.1 . 1 37 GLU 5 15 24 11 45.8 -0.3 . 1 38 LEU 7 63 43 30 69.8 0.8 . 1 39 PHE 7 51 39 31 79.5 1.2 >sigma 1 40 LYS 7 24 24 14 58.3 0.2 . 1 41 CYS 4 19 17 9 52.9 -0.0 . 1 42 GLY 3 19 9 5 55.6 0.1 . 1 43 ASP 4 26 17 12 70.6 0.8 . 1 44 TYR 6 58 37 32 86.5 1.5 >sigma 1 45 GLY 3 22 14 9 64.3 0.5 . 1 46 GLY 3 23 17 11 64.7 0.5 . 1 47 ALA 3 49 37 29 78.4 1.1 >sigma 1 48 LEU 7 54 51 30 58.8 0.2 . 1 49 ALA 3 30 20 15 75.0 1.0 . 1 50 ALA 3 49 28 23 82.1 1.3 >sigma 1 51 TYR 6 55 50 34 68.0 0.7 . 1 52 THR 4 32 23 16 69.6 0.7 . 1 53 GLN 7 43 32 29 90.6 1.7 >sigma 1 54 ALA 3 41 43 26 60.5 0.3 . 1 55 LEU 7 54 43 30 69.8 0.8 . 1 56 GLY 3 16 9 4 44.4 -0.4 . 1 57 LEU 7 29 26 14 53.8 0.0 . 1 58 ASP 4 12 6 6 100.0 2.1 >sigma 1 59 ALA 3 28 17 14 82.4 1.3 >sigma 1 60 THR 4 18 14 7 50.0 -0.2 . 1 61 PRO 5 17 15 11 73.3 0.9 . 1 62 GLN 7 14 17 8 47.1 -0.3 . 1 63 ASP 4 31 19 15 78.9 1.2 >sigma 1 64 GLN 7 36 37 25 67.6 0.6 . 1 65 ALA 3 24 31 15 48.4 -0.2 . 1 66 VAL 5 35 33 21 63.6 0.5 . 1 67 LEU 7 50 59 38 64.4 0.5 . 1 68 HIS 6 44 41 30 73.2 0.9 . 1 69 ARG 7 32 49 23 46.9 -0.3 . 1 70 ASN 6 17 22 10 45.5 -0.4 . 1 71 ARG 7 29 47 22 46.8 -0.3 . 1 72 ALA 3 33 36 23 63.9 0.5 . 1 73 ALA 3 21 27 16 59.3 0.3 . 1 74 CYS 4 37 30 24 80.0 1.2 >sigma 1 75 HIS 6 29 35 20 57.1 0.2 . 1 76 LEU 7 49 50 34 68.0 0.7 . 1 77 LYS 7 27 31 22 71.0 0.8 . 1 78 LEU 7 36 32 22 68.8 0.7 . 1 79 GLU 5 15 10 4 40.0 -0.6 . 1 80 ASP 4 11 21 8 38.1 -0.7 . 1 81 TYR 6 56 54 36 66.7 0.6 . 1 82 ASP 4 22 18 11 61.1 0.4 . 1 83 LYS 7 13 21 9 42.9 -0.5 . 1 84 ALA 3 35 33 19 57.6 0.2 . 1 85 GLU 5 31 29 22 75.9 1.0 >sigma 1 86 THR 4 26 20 13 65.0 0.5 . 1 87 GLU 5 31 35 23 65.7 0.6 . 1 88 ALA 3 28 31 19 61.3 0.4 . 1 89 SER 4 27 22 15 68.2 0.7 . 1 90 LYS 7 20 24 14 58.3 0.2 . 1 91 ALA 3 30 34 19 55.9 0.1 . 1 92 ILE 6 40 48 28 58.3 0.2 . 1 93 GLU 5 12 17 9 52.9 -0.0 . 1 94 LYS 7 22 36 15 41.7 -0.5 . 1 95 ASP 4 13 13 8 61.5 0.4 . 1 96 GLY 3 10 12 7 58.3 0.2 . 1 97 GLY 3 12 11 7 63.6 0.5 . 1 98 ASP 4 19 19 12 63.2 0.4 . 1 99 VAL 5 49 51 33 64.7 0.5 . 1 100 LYS 7 16 24 10 41.7 -0.5 . 1 101 ALA 3 23 34 17 50.0 -0.2 . 1 102 LEU 7 41 61 27 44.3 -0.4 . 1 103 TYR 6 44 31 20 64.5 0.5 . 1 104 ARG 7 25 36 16 44.4 -0.4 . 1 105 ARG 7 38 49 25 51.0 -0.1 . 1 106 SER 4 33 38 19 50.0 -0.2 . 1 107 GLN 7 25 24 12 50.0 -0.2 . 1 108 ALA 3 32 37 22 59.5 0.3 . 1 109 LEU 7 51 68 32 47.1 -0.3 . 1 110 GLU 5 26 26 14 53.8 0.0 . 1 111 LYS 7 27 28 15 53.6 0.0 . 1 112 LEU 7 37 38 20 52.6 -0.0 . 1 113 GLY 3 15 10 4 40.0 -0.6 . 1 114 ARG 7 27 42 18 42.9 -0.5 . 1 115 LEU 7 27 23 13 56.5 0.1 . 1 116 ASP 4 24 12 9 75.0 1.0 . 1 117 GLN 7 37 32 19 59.4 0.3 . 1 118 ALA 3 38 42 22 52.4 -0.0 . 1 119 VAL 5 45 48 30 62.5 0.4 . 1 120 LEU 7 32 27 19 70.4 0.8 . 1 121 ASP 4 27 24 13 54.2 0.0 . 1 122 LEU 7 61 56 36 64.3 0.5 . 1 123 GLN 7 35 34 22 64.7 0.5 . 1 124 ARG 7 25 28 13 46.4 -0.3 . 1 125 CYS 4 42 36 26 72.2 0.9 . 1 126 VAL 5 35 34 21 61.8 0.4 . 1 127 SER 4 21 14 9 64.3 0.5 . 1 128 LEU 7 32 32 19 59.4 0.3 . 1 129 GLU 5 43 37 29 78.4 1.1 >sigma 1 130 PRO 5 10 12 8 66.7 0.6 . 1 131 LYS 7 11 13 7 53.8 0.0 . 1 132 ASN 6 31 29 19 65.5 0.6 . 1 133 LYS 7 15 15 9 60.0 0.3 . 1 134 VAL 5 30 21 14 66.7 0.6 . 1 135 PHE 7 69 63 46 73.0 0.9 . 1 136 GLN 7 32 24 19 79.2 1.2 >sigma 1 137 GLU 5 19 18 10 55.6 0.1 . 1 138 ALA 3 36 27 18 66.7 0.6 . 1 139 LEU 7 50 59 33 55.9 0.1 . 1 140 ARG 7 11 19 6 31.6 -1.0 >sigma 1 141 ASN 6 23 19 10 52.6 -0.0 . 1 142 ILE 6 47 52 30 57.7 0.2 . 1 143 SER 4 29 25 18 72.0 0.9 . 1 144 GLY 3 11 8 5 62.5 0.4 . 1 145 PRO 5 5 4 2 50.0 -0.2 . 1 146 SER 4 0 6 0 0.0 -2.5 >sigma 1 147 SER 4 0 7 0 0.0 -2.5 >sigma 1 148 GLY 3 0 3 0 0.0 -2.5 >sigma stop_ save_
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