NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
464707 | 2kw7 | 16810 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kw7 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 157 _NOE_completeness_stats.Total_atom_count 2462 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 868 _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 65.3 _NOE_completeness_stats.Constraint_unexpanded_count 3854 _NOE_completeness_stats.Constraint_count 3854 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2778 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 17 _NOE_completeness_stats.Constraint_intraresidue_count 450 _NOE_completeness_stats.Constraint_surplus_count 340 _NOE_completeness_stats.Constraint_observed_count 3047 _NOE_completeness_stats.Constraint_expected_count 2497 _NOE_completeness_stats.Constraint_matched_count 1630 _NOE_completeness_stats.Constraint_unmatched_count 1417 _NOE_completeness_stats.Constraint_exp_nonobs_count 867 _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 830 699 412 58.9 -1.0 . medium-range 908 613 429 70.0 0.8 . long-range 1309 1185 789 66.6 0.2 . 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 29 26 0 0 7 12 5 0 2 0 . 0 89.7 89.7 shell 2.00 2.50 257 205 0 0 21 92 54 24 12 2 . 0 79.8 80.8 shell 2.50 3.00 509 422 0 0 4 107 141 94 58 13 . 5 82.9 82.1 shell 3.00 3.50 622 415 0 0 1 18 111 162 90 23 . 10 66.7 75.4 shell 3.50 4.00 1080 562 0 0 0 3 55 161 188 104 . 51 52.0 65.3 shell 4.00 4.50 1635 616 0 0 0 1 15 101 207 187 . 105 37.7 54.4 shell 4.50 5.00 2332 474 0 0 0 0 0 28 128 191 . 127 20.3 42.1 shell 5.00 5.50 2767 229 0 0 0 0 0 2 34 74 . 119 8.3 31.9 shell 5.50 6.00 3236 78 0 0 0 0 0 0 7 17 . 54 2.4 24.3 shell 6.00 6.50 3524 14 0 0 0 0 0 0 0 5 . 9 0.4 19.0 shell 6.50 7.00 3973 6 0 0 0 0 0 0 0 0 . 6 0.2 15.3 shell 7.00 7.50 4377 0 0 0 0 0 0 0 0 0 . 0 0.0 12.5 shell 7.50 8.00 4806 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5 shell 8.00 8.50 5336 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 8.50 9.00 5423 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 sums . . 39906 3047 0 0 33 233 381 572 726 616 . 486 . . 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 5 5 2 40.0 -1.0 >sigma 1 2 ARG 7 20 19 11 57.9 -0.1 . 1 3 VAL 5 44 25 19 76.0 0.8 . 1 4 TYR 6 58 48 39 81.3 1.0 >sigma 1 5 LYS 7 30 24 18 75.0 0.7 . 1 6 PRO 5 41 48 31 64.6 0.2 . 1 7 GLU 5 18 19 11 57.9 -0.1 . 1 8 ASP 4 26 21 16 76.2 0.8 . 1 9 VAL 5 63 46 38 82.6 1.1 >sigma 1 10 PRO 5 21 17 11 64.7 0.2 . 1 11 ASN 6 24 22 13 59.1 -0.1 . 1 12 VAL 5 37 35 17 48.6 -0.6 . 1 13 GLN 7 29 39 17 43.6 -0.9 . 1 14 LEU 7 12 23 6 26.1 -1.7 >sigma 1 15 ALA 3 9 15 6 40.0 -1.0 >sigma 1 16 ASP 4 8 18 7 38.9 -1.1 >sigma 1 17 SER 4 13 12 3 25.0 -1.8 >sigma 1 18 THR 4 11 14 7 50.0 -0.5 . 1 19 ARG 7 19 28 9 32.1 -1.4 >sigma 1 20 LEU 7 53 60 32 53.3 -0.4 . 1 21 VAL 5 47 54 23 42.6 -0.9 . 1 22 THR 4 42 34 28 82.4 1.1 >sigma 1 23 ASP 4 19 16 10 62.5 0.1 . 1 24 GLU 5 32 29 20 69.0 0.4 . 1 25 ALA 3 41 38 29 76.3 0.8 . 1 26 GLY 3 13 10 5 50.0 -0.5 . 1 27 LEU 7 43 47 24 51.1 -0.5 . 1 28 LEU 7 56 44 24 54.5 -0.3 . 1 29 SER 4 19 17 12 70.6 0.5 . 1 30 ASN 6 10 11 4 36.4 -1.2 >sigma 1 31 ALA 3 24 16 11 68.8 0.4 . 1 32 GLN 7 36 34 24 70.6 0.5 . 1 33 GLU 5 47 30 24 80.0 1.0 . 1 34 GLU 5 36 18 15 83.3 1.1 >sigma 1 35 VAL 5 34 25 19 76.0 0.8 . 1 36 MET 6 65 50 37 74.0 0.7 . 1 37 ASN 6 42 31 23 74.2 0.7 . 1 38 GLY 3 23 14 9 64.3 0.2 . 1 39 ARG 7 32 41 20 48.8 -0.6 . 1 40 LEU 7 66 65 35 53.8 -0.4 . 1 41 ARG 7 34 28 20 71.4 0.5 . 1 42 ALA 3 35 19 15 78.9 0.9 . 1 43 ILE 6 71 60 43 71.7 0.5 . 1 44 ARG 7 35 30 17 56.7 -0.2 . 1 45 SER 4 18 13 8 61.5 0.0 . 1 46 SER 4 28 12 9 75.0 0.7 . 1 47 HIS 6 41 36 27 75.0 0.7 . 1 48 ALA 3 25 14 9 64.3 0.2 . 1 49 VAL 5 55 55 31 56.4 -0.2 . 1 50 GLU 5 28 28 14 50.0 -0.5 . 1 51 PHE 7 84 70 52 74.3 0.7 . 1 52 ALA 3 42 31 21 67.7 0.3 . 1 53 VAL 5 57 54 30 55.6 -0.3 . 1 54 VAL 5 69 56 46 82.1 1.1 >sigma 1 55 THR 4 62 40 34 85.0 1.2 >sigma 1 56 LEU 7 88 63 47 74.6 0.7 . 1 57 PRO 5 42 36 28 77.8 0.8 . 1 58 SER 4 32 26 14 53.8 -0.4 . 1 59 ILE 6 75 53 41 77.4 0.8 . 1 60 GLY 3 16 16 10 62.5 0.1 . 1 61 ASP 4 9 5 2 40.0 -1.0 >sigma 1 62 ALA 3 32 15 13 86.7 1.3 >sigma 1 63 PRO 5 20 16 11 68.8 0.4 . 1 64 LEU 7 68 55 39 70.9 0.5 . 1 65 GLU 5 25 22 17 77.3 0.8 . 1 66 ASP 4 41 21 18 85.7 1.2 >sigma 1 67 PHE 7 83 61 49 80.3 1.0 . 1 68 THR 4 61 47 40 85.1 1.2 >sigma 1 69 LEU 7 38 33 21 63.6 0.1 . 1 70 LYS 7 41 32 15 46.9 -0.7 . 1 71 LEU 7 74 69 46 66.7 0.3 . 1 72 ALA 3 41 36 23 63.9 0.2 . 1 73 ARG 7 27 27 9 33.3 -1.4 >sigma 1 74 GLN 7 38 29 16 55.2 -0.3 . 1 75 TRP 10 72 58 38 65.5 0.2 . 1 76 GLY 3 11 9 5 55.6 -0.3 . 1 77 VAL 5 39 37 14 37.8 -1.2 >sigma 1 78 GLY 3 5 16 2 12.5 -2.4 >sigma 1 79 ASN 6 4 11 0 0.0 -3.1 >sigma 1 80 GLU 5 8 9 2 22.2 -1.9 >sigma 1 81 LYS 7 16 17 5 29.4 -1.6 >sigma 1 82 ASN 6 18 21 3 14.3 -2.3 >sigma 1 83 ASN 6 21 19 9 47.4 -0.7 . 1 84 ASN 6 28 32 18 56.3 -0.2 . 1 85 GLY 3 20 20 10 50.0 -0.5 . 1 86 LEU 7 80 60 44 73.3 0.6 . 1 87 LEU 7 86 57 44 77.2 0.8 . 1 88 LEU 7 87 70 51 72.9 0.6 . 1 89 VAL 5 68 53 38 71.7 0.5 . 1 90 LEU 7 91 71 54 76.1 0.8 . 1 91 VAL 5 74 49 37 75.5 0.7 . 1 92 LEU 7 57 41 26 63.4 0.1 . 1 93 ASP 4 20 25 11 44.0 -0.8 . 1 94 GLN 7 37 33 22 66.7 0.3 . 1 95 ARG 7 31 24 15 62.5 0.1 . 1 96 ARG 7 44 30 22 73.3 0.6 . 1 97 VAL 5 77 61 43 70.5 0.5 . 1 98 ARG 7 55 49 34 69.4 0.4 . 1 99 PHE 7 77 68 52 76.5 0.8 . 1 100 GLU 5 29 30 18 60.0 -0.0 . 1 101 THR 4 43 30 20 66.7 0.3 . 1 102 GLY 3 25 17 10 58.8 -0.1 . 1 103 TYR 6 36 20 13 65.0 0.2 . 1 104 GLY 3 30 17 10 58.8 -0.1 . 1 105 LEU 7 79 64 37 57.8 -0.2 . 1 106 GLU 5 32 15 12 80.0 1.0 . 1 107 GLY 3 12 9 5 55.6 -0.3 . 1 108 TYR 6 51 34 29 85.3 1.2 >sigma 1 109 LEU 7 75 70 40 57.1 -0.2 . 1 110 PRO 5 25 20 16 80.0 1.0 . 1 111 ASP 4 20 13 10 76.9 0.8 . 1 112 GLY 3 8 12 5 41.7 -1.0 . 1 113 LEU 7 55 51 29 56.9 -0.2 . 1 114 LEU 7 81 57 39 68.4 0.4 . 1 115 SER 4 35 16 12 75.0 0.7 . 1 116 ARG 7 41 27 18 66.7 0.3 . 1 117 ILE 6 71 55 36 65.5 0.2 . 1 118 ILE 6 71 51 34 66.7 0.3 . 1 119 HIS 6 36 22 17 77.3 0.8 . 1 120 ASP 4 24 18 14 77.8 0.8 . 1 121 ARG 7 26 26 15 57.7 -0.2 . 1 122 MET 6 68 64 43 67.2 0.3 . 1 123 ILE 6 48 36 23 63.9 0.2 . 1 124 PRO 5 19 21 15 71.4 0.5 . 1 125 HIS 6 51 35 29 82.9 1.1 >sigma 1 126 PHE 7 82 66 45 68.2 0.4 . 1 127 ARG 7 32 24 17 70.8 0.5 . 1 128 SER 4 24 15 12 80.0 1.0 . 1 129 GLY 3 14 12 7 58.3 -0.1 . 1 130 ASN 6 43 32 25 78.1 0.9 . 1 131 TYR 6 66 46 35 76.1 0.8 . 1 132 ALA 3 33 25 20 80.0 1.0 . 1 133 GLU 5 39 29 23 79.3 0.9 . 1 134 GLY 3 32 31 23 74.2 0.7 . 1 135 LEU 7 65 65 38 58.5 -0.1 . 1 136 SER 4 30 17 13 76.5 0.8 . 1 137 GLU 5 35 20 14 70.0 0.5 . 1 138 GLY 3 35 24 17 70.8 0.5 . 1 139 VAL 5 73 58 39 67.2 0.3 . 1 140 LEU 7 58 41 30 73.2 0.6 . 1 141 ALA 3 49 24 18 75.0 0.7 . 1 142 VAL 5 72 55 39 70.9 0.5 . 1 143 GLN 7 46 45 32 71.1 0.5 . 1 144 GLN 7 37 30 24 80.0 1.0 . 1 145 VAL 5 51 38 29 76.3 0.8 . 1 146 LEU 7 69 56 38 67.9 0.4 . 1 147 ASP 4 22 17 10 58.8 -0.1 . 1 148 GLY 3 13 9 6 66.7 0.3 . 1 149 SER 4 22 14 6 42.9 -0.9 . 1 150 LEU 7 19 12 5 41.7 -1.0 . 1 151 GLU 5 10 7 2 28.6 -1.6 >sigma 1 152 HIS 6 3 9 1 11.1 -2.5 >sigma 1 153 HIS 6 0 6 0 0.0 -3.1 >sigma 1 154 HIS 6 0 7 0 0.0 -3.1 >sigma 1 155 HIS 6 0 8 0 0.0 -3.1 >sigma 1 156 HIS 6 0 8 0 0.0 -3.1 >sigma 1 157 HIS 6 0 4 0 0.0 -3.1 >sigma stop_ save_
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