NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
570178 | 2mbs | 19413 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mbs save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 190 _NOE_completeness_stats.Total_atom_count 2955 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1029 _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 51.5 _NOE_completeness_stats.Constraint_unexpanded_count 3380 _NOE_completeness_stats.Constraint_count 3380 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2810 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 633 _NOE_completeness_stats.Constraint_surplus_count 54 _NOE_completeness_stats.Constraint_observed_count 2693 _NOE_completeness_stats.Constraint_expected_count 2766 _NOE_completeness_stats.Constraint_matched_count 1425 _NOE_completeness_stats.Constraint_unmatched_count 1268 _NOE_completeness_stats.Constraint_exp_nonobs_count 1341 _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 969 921 524 56.9 0.5 . medium-range 868 734 419 57.1 0.5 . long-range 856 1111 482 43.4 -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 13 12 0 2 6 0 3 1 0 0 . 0 92.3 92.3 shell 2.00 2.50 305 208 0 21 91 48 33 9 3 3 . 0 68.2 69.2 shell 2.50 3.00 527 346 0 9 124 109 58 35 7 4 . 0 65.7 67.0 shell 3.00 3.50 721 394 0 0 55 115 108 62 33 21 . 0 54.6 61.3 shell 3.50 4.00 1200 465 0 0 10 79 159 108 76 33 . 0 38.8 51.5 shell 4.00 4.50 1834 558 0 1 0 9 101 191 145 111 . 0 30.4 43.1 shell 4.50 5.00 2531 404 0 0 2 3 14 95 156 134 . 0 16.0 33.5 shell 5.00 5.50 3123 229 0 0 0 1 1 17 77 133 . 0 7.3 25.5 shell 5.50 6.00 3469 59 0 0 1 0 2 2 10 44 . 0 1.7 19.5 shell 6.00 6.50 3769 11 0 0 0 0 1 2 2 6 . 0 0.3 15.4 shell 6.50 7.00 4315 3 0 0 1 0 1 0 1 0 . 0 0.1 12.3 shell 7.00 7.50 4648 2 0 0 0 0 1 0 0 1 . 0 0.0 10.2 shell 7.50 8.00 5269 1 0 0 0 0 0 0 0 1 . 0 0.0 8.5 shell 8.00 8.50 5674 1 0 0 0 0 1 0 0 0 . 0 0.0 7.2 shell 8.50 9.00 6062 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 sums . . 43460 2693 0 33 290 364 483 522 510 491 . 0 . . 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 SER 4 0 3 0 0.0 -2.8 >sigma 1 2 ASN 6 4 8 3 37.5 -0.8 . 1 3 ALA 3 10 10 6 60.0 0.5 . 1 4 GLN 7 11 13 8 61.5 0.6 . 1 5 ILE 6 54 59 27 45.8 -0.3 . 1 6 THR 4 30 21 17 81.0 1.6 >sigma 1 7 ASP 4 23 12 11 91.7 2.2 >sigma 1 8 GLY 3 16 13 10 76.9 1.4 >sigma 1 9 LYS 7 32 29 17 58.6 0.4 . 1 10 GLN 7 31 43 18 41.9 -0.5 . 1 11 TYR 6 84 61 45 73.8 1.2 >sigma 1 12 ILE 6 46 36 29 80.6 1.6 >sigma 1 13 THR 4 32 19 14 73.7 1.2 >sigma 1 14 LEU 7 28 35 15 42.9 -0.5 . 1 15 ASP 4 14 11 8 72.7 1.2 >sigma 1 16 LYS 7 18 12 8 66.7 0.9 . 1 17 PRO 5 25 25 10 40.0 -0.6 . 1 18 ILE 6 9 6 1 16.7 -1.9 >sigma 1 19 ALA 3 6 7 1 14.3 -2.0 >sigma 1 20 GLY 3 2 6 0 0.0 -2.8 >sigma 1 21 GLU 5 0 7 0 0.0 -2.8 >sigma 1 22 PRO 5 8 14 5 35.7 -0.9 . 1 23 GLN 7 0 9 0 0.0 -2.8 >sigma 1 24 VAL 5 0 17 0 0.0 -2.8 >sigma 1 25 LEU 7 30 43 17 39.5 -0.6 . 1 26 GLU 5 23 30 12 40.0 -0.6 . 1 27 PHE 7 37 48 17 35.4 -0.9 . 1 28 PHE 7 30 41 13 31.7 -1.1 >sigma 1 29 SER 4 31 28 18 64.3 0.7 . 1 30 PHE 7 24 36 13 36.1 -0.8 . 1 31 TYR 6 52 42 27 64.3 0.7 . 1 32 CYS 4 21 24 11 45.8 -0.3 . 1 33 PRO 5 14 12 5 41.7 -0.5 . 1 34 HIS 6 16 19 10 52.6 0.1 . 1 35 CYS 4 25 30 17 56.7 0.3 . 1 36 TYR 6 60 56 35 62.5 0.6 . 1 37 GLN 7 45 48 22 45.8 -0.3 . 1 38 PHE 7 42 53 24 45.3 -0.3 . 1 39 GLU 5 25 21 12 57.1 0.3 . 1 40 GLU 5 35 29 19 65.5 0.8 . 1 41 VAL 5 31 33 20 60.6 0.5 . 1 42 LEU 7 55 56 33 58.9 0.4 . 1 43 HIS 6 24 19 12 63.2 0.7 . 1 44 VAL 5 61 51 32 62.7 0.6 . 1 45 SER 4 20 18 11 61.1 0.5 . 1 46 ASP 4 14 16 9 56.3 0.3 . 1 47 ASN 6 38 27 21 77.8 1.5 >sigma 1 48 VAL 5 46 50 24 48.0 -0.2 . 1 49 ARG 7 28 30 18 60.0 0.5 . 1 50 GLN 7 21 14 10 71.4 1.1 >sigma 1 51 LYS 7 25 19 14 73.7 1.2 >sigma 1 52 LEU 7 34 47 21 44.7 -0.4 . 1 53 PRO 5 20 32 14 43.8 -0.4 . 1 54 GLU 5 12 7 5 71.4 1.1 >sigma 1 55 GLY 3 7 10 3 30.0 -1.2 >sigma 1 56 THR 4 17 30 11 36.7 -0.8 . 1 57 LYS 7 11 10 7 70.0 1.0 >sigma 1 58 MET 6 27 20 11 55.0 0.2 . 1 59 THR 4 22 16 11 68.8 1.0 . 1 60 LYS 7 21 29 9 31.0 -1.1 >sigma 1 61 TYR 6 54 46 29 63.0 0.7 . 1 62 HIS 6 37 23 20 87.0 2.0 >sigma 1 63 VAL 5 27 38 16 42.1 -0.5 . 1 64 GLU 5 13 19 5 26.3 -1.4 >sigma 1 65 PHE 7 14 16 7 43.8 -0.4 . 1 66 LEU 7 26 38 15 39.5 -0.7 . 1 67 GLY 3 19 12 8 66.7 0.9 . 1 68 PRO 5 18 14 8 57.1 0.3 . 1 69 LEU 7 41 44 19 43.2 -0.4 . 1 70 GLY 3 21 16 8 50.0 -0.1 . 1 71 LYS 7 14 20 5 25.0 -1.5 >sigma 1 72 ASP 4 28 27 13 48.1 -0.2 . 1 73 LEU 7 36 46 19 41.3 -0.5 . 1 74 THR 4 27 29 15 51.7 0.0 . 1 75 GLN 7 42 33 23 69.7 1.0 >sigma 1 76 ALA 3 32 30 19 63.3 0.7 . 1 77 TRP 10 65 57 38 66.7 0.9 . 1 78 ALA 3 34 38 23 60.5 0.5 . 1 79 VAL 5 51 51 22 43.1 -0.4 . 1 80 ALA 3 35 38 21 55.3 0.2 . 1 81 ILE 6 36 42 23 54.8 0.2 . 1 82 ALA 3 25 26 14 53.8 0.1 . 1 83 LEU 7 21 30 9 30.0 -1.2 >sigma 1 84 GLY 3 22 12 9 75.0 1.3 >sigma 1 85 VAL 5 48 52 27 51.9 0.0 . 1 86 GLU 5 39 31 25 80.6 1.6 >sigma 1 87 ASP 4 16 12 5 41.7 -0.5 . 1 88 LYS 7 27 35 21 60.0 0.5 . 1 89 ILE 6 65 56 29 51.8 0.0 . 1 90 THR 4 28 28 14 50.0 -0.1 . 1 91 ALA 3 20 15 9 60.0 0.5 . 1 92 PRO 5 26 25 15 60.0 0.5 . 1 93 MET 6 36 51 24 47.1 -0.2 . 1 94 PHE 7 53 60 33 55.0 0.2 . 1 95 GLU 5 36 33 21 63.6 0.7 . 1 96 ALA 3 32 25 14 56.0 0.3 . 1 97 VAL 5 52 48 33 68.8 1.0 . 1 98 GLN 7 37 44 24 54.5 0.2 . 1 99 LYS 7 30 32 21 65.6 0.8 . 1 100 THR 4 25 21 15 71.4 1.1 >sigma 1 101 GLN 7 26 16 11 68.8 1.0 . 1 102 THR 4 23 17 10 58.8 0.4 . 1 103 VAL 5 41 44 24 54.5 0.2 . 1 104 GLN 7 23 13 10 76.9 1.4 >sigma 1 105 SER 4 27 21 16 76.2 1.4 >sigma 1 106 VAL 5 27 36 17 47.2 -0.2 . 1 107 ALA 3 25 19 9 47.4 -0.2 . 1 108 ASP 4 37 26 21 80.8 1.6 >sigma 1 109 ILE 6 41 60 23 38.3 -0.7 . 1 110 ARG 7 29 30 13 43.3 -0.4 . 1 111 LYS 7 24 22 15 68.2 0.9 . 1 112 VAL 5 42 46 25 54.3 0.2 . 1 113 PHE 7 36 66 26 39.4 -0.7 . 1 114 VAL 5 38 27 19 70.4 1.1 >sigma 1 115 ASP 4 29 17 13 76.5 1.4 >sigma 1 116 ALA 3 32 21 14 66.7 0.9 . 1 117 GLY 3 13 10 6 60.0 0.5 . 1 118 VAL 5 35 43 21 48.8 -0.1 . 1 119 LYS 7 26 28 15 53.6 0.1 . 1 120 GLY 3 25 14 10 71.4 1.1 >sigma 1 121 GLU 5 24 21 11 52.4 0.1 . 1 122 ASP 4 32 29 14 48.3 -0.2 . 1 123 TYR 6 30 48 15 31.3 -1.1 >sigma 1 124 ASP 4 21 17 9 52.9 0.1 . 1 125 ALA 3 20 15 7 46.7 -0.3 . 1 126 ALA 3 30 26 15 57.7 0.4 . 1 127 TRP 10 72 57 40 70.2 1.0 >sigma 1 128 ASN 6 25 16 8 50.0 -0.1 . 1 129 SER 4 22 18 10 55.6 0.2 . 1 130 PHE 7 18 21 10 47.6 -0.2 . 1 131 VAL 5 23 30 14 46.7 -0.3 . 1 132 VAL 5 55 51 30 58.8 0.4 . 1 133 LYS 7 34 22 13 59.1 0.4 . 1 134 SER 4 20 15 6 40.0 -0.6 . 1 135 LEU 7 33 45 15 33.3 -1.0 . 1 136 VAL 5 48 40 25 62.5 0.6 . 1 137 ALA 3 24 19 13 68.4 1.0 . 1 138 GLN 7 21 19 9 47.4 -0.2 . 1 139 GLN 7 29 35 18 51.4 0.0 . 1 140 GLU 5 22 19 11 57.9 0.4 . 1 141 LYS 7 11 16 5 31.3 -1.1 >sigma 1 142 ALA 3 22 22 10 45.5 -0.3 . 1 143 ALA 3 16 22 8 36.4 -0.8 . 1 144 ALA 3 1 12 1 8.3 -2.4 >sigma 1 145 ASP 4 11 19 3 15.8 -2.0 >sigma 1 146 LEU 7 8 11 0 0.0 -2.8 >sigma 1 147 GLN 7 18 23 5 21.7 -1.6 >sigma 1 148 LEU 7 32 47 19 40.4 -0.6 . 1 149 GLN 7 17 15 7 46.7 -0.3 . 1 150 GLY 3 14 11 7 63.6 0.7 . 1 151 VAL 5 28 40 15 37.5 -0.8 . 1 152 PRO 5 26 33 17 51.5 0.0 . 1 153 ALA 3 29 24 16 66.7 0.9 . 1 154 MET 6 34 37 13 35.1 -0.9 . 1 155 TYR 6 36 41 15 36.6 -0.8 . 1 156 VAL 5 22 51 16 31.4 -1.1 >sigma 1 157 ASN 6 7 19 5 26.3 -1.4 >sigma 1 158 GLY 3 8 9 2 22.2 -1.6 >sigma 1 159 LYS 7 28 40 13 32.5 -1.0 >sigma 1 160 TYR 6 49 53 28 52.8 0.1 . 1 161 GLN 7 27 29 13 44.8 -0.4 . 1 162 LEU 7 68 58 28 48.3 -0.2 . 1 163 ASN 6 59 32 28 87.5 2.0 >sigma 1 164 PRO 5 26 38 15 39.5 -0.7 . 1 165 GLN 7 16 15 9 60.0 0.5 . 1 166 GLY 3 16 16 8 50.0 -0.1 . 1 167 MET 6 30 43 18 41.9 -0.5 . 1 168 ASP 4 22 19 12 63.2 0.7 . 1 169 THR 4 26 20 12 60.0 0.5 . 1 170 SER 4 16 10 6 60.0 0.5 . 1 171 ASN 6 29 30 18 60.0 0.5 . 1 172 MET 6 33 35 23 65.7 0.8 . 1 173 ASP 4 24 17 14 82.4 1.7 >sigma 1 174 VAL 5 44 36 25 69.4 1.0 >sigma 1 175 PHE 7 57 71 32 45.1 -0.3 . 1 176 VAL 5 43 44 24 54.5 0.2 . 1 177 ALA 3 23 16 10 62.5 0.6 . 1 178 GLN 7 34 24 16 66.7 0.9 . 1 179 TYR 6 65 54 32 59.3 0.4 . 1 180 ALA 3 40 31 23 74.2 1.3 >sigma 1 181 ASP 4 20 16 9 56.3 0.3 . 1 182 THR 4 25 35 15 42.9 -0.5 . 1 183 VAL 5 29 51 14 27.5 -1.3 >sigma 1 184 LYS 7 7 30 7 23.3 -1.5 >sigma 1 185 GLN 7 29 45 14 31.1 -1.1 >sigma 1 186 LEU 7 54 60 30 50.0 -0.1 . 1 187 VAL 5 28 33 14 42.4 -0.5 . 1 188 GLU 5 18 19 12 63.2 0.7 . 1 189 LYS 7 20 30 12 40.0 -0.6 . 1 190 LYS 7 4 8 2 25.0 -1.5 >sigma stop_ save_
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