NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
583302 | 2mbt | 19417 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mbt 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 2956 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1024 _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 53.1 _NOE_completeness_stats.Constraint_unexpanded_count 3193 _NOE_completeness_stats.Constraint_count 3193 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2814 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 3 _NOE_completeness_stats.Constraint_intraresidue_count 642 _NOE_completeness_stats.Constraint_surplus_count 87 _NOE_completeness_stats.Constraint_observed_count 2461 _NOE_completeness_stats.Constraint_expected_count 2734 _NOE_completeness_stats.Constraint_matched_count 1451 _NOE_completeness_stats.Constraint_unmatched_count 1010 _NOE_completeness_stats.Constraint_exp_nonobs_count 1283 _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 842 862 484 56.1 0.3 . medium-range 752 685 400 58.4 0.7 . long-range 867 1187 567 47.8 -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 7 5 0 2 3 0 0 0 0 0 . 0 71.4 71.4 shell 2.00 2.50 307 222 0 15 101 65 27 7 7 0 . 0 72.3 72.3 shell 2.50 3.00 580 388 0 10 116 130 79 36 12 5 . 0 66.9 68.8 shell 3.00 3.50 698 378 0 0 54 115 115 58 26 10 . 0 54.2 62.4 shell 3.50 4.00 1142 458 0 0 2 67 165 143 61 20 . 0 40.1 53.1 shell 4.00 4.50 1829 504 0 0 0 2 111 213 132 46 . 0 27.6 42.8 shell 4.50 5.00 2514 330 0 0 0 0 10 122 130 68 . 0 13.1 32.3 shell 5.00 5.50 2942 156 0 0 0 0 0 7 70 79 . 0 5.3 24.4 shell 5.50 6.00 3507 19 0 0 0 0 0 0 1 18 . 0 0.5 18.2 shell 6.00 6.50 3827 1 0 0 0 0 0 0 0 1 . 0 0.0 14.2 shell 6.50 7.00 4311 0 0 0 0 0 0 0 0 0 . 0 0.0 11.4 shell 7.00 7.50 4721 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3 shell 7.50 8.00 5185 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8 shell 8.00 8.50 5644 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 shell 8.50 9.00 6052 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 sums . . 43266 2461 0 27 276 379 507 586 439 247 . 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 GLY 3 0 2 0 0.0 -2.8 >sigma 1 2 ASP 4 7 10 4 40.0 -0.6 . 1 3 ASP 4 18 14 11 78.6 1.5 >sigma 1 4 TYR 6 50 46 33 71.7 1.1 >sigma 1 5 THR 4 28 22 15 68.2 0.9 . 1 6 ALA 3 28 15 13 86.7 1.9 >sigma 1 7 GLY 3 17 12 9 75.0 1.3 >sigma 1 8 LYS 7 24 21 14 66.7 0.8 . 1 9 GLU 5 31 42 22 52.4 0.1 . 1 10 TYR 6 71 70 46 65.7 0.8 . 1 11 VAL 5 36 25 14 56.0 0.3 . 1 12 GLU 5 36 25 23 92.0 2.2 >sigma 1 13 LEU 7 40 44 25 56.8 0.3 . 1 14 SER 4 5 6 2 33.3 -1.0 . 1 15 SER 4 9 10 4 40.0 -0.6 . 1 16 PRO 5 15 25 13 52.0 0.0 . 1 17 VAL 5 36 31 25 80.6 1.6 >sigma 1 18 PRO 5 10 11 7 63.6 0.7 . 1 19 VAL 5 23 21 12 57.1 0.3 . 1 20 SER 4 10 8 6 75.0 1.3 >sigma 1 21 GLN 7 9 11 6 54.5 0.2 . 1 22 PRO 5 5 11 4 36.4 -0.8 . 1 23 GLY 3 0 7 0 0.0 -2.8 >sigma 1 24 LYS 7 19 20 10 50.0 -0.1 . 1 25 ILE 6 42 62 23 37.1 -0.8 . 1 26 GLU 5 30 25 13 52.0 0.0 . 1 27 VAL 5 51 54 34 63.0 0.6 . 1 28 VAL 5 45 40 28 70.0 1.0 >sigma 1 29 GLU 5 18 30 12 40.0 -0.6 . 1 30 LEU 7 41 56 26 46.4 -0.3 . 1 31 PHE 7 29 30 17 56.7 0.3 . 1 32 TRP 10 34 50 25 50.0 -0.1 . 1 33 TYR 6 8 24 4 16.7 -1.9 >sigma 1 34 GLY 3 0 14 0 0.0 -2.8 >sigma 1 35 CYS 4 16 21 14 66.7 0.8 . 1 36 PRO 5 7 11 5 45.5 -0.3 . 1 37 HIS 6 13 20 11 55.0 0.2 . 1 38 CYS 4 18 19 11 57.9 0.4 . 1 39 TYR 6 20 23 10 43.5 -0.4 . 1 40 ALA 3 23 14 9 64.3 0.7 . 1 41 PHE 7 42 64 28 43.8 -0.4 . 1 42 GLU 5 14 20 9 45.0 -0.3 . 1 43 PRO 5 9 14 6 42.9 -0.5 . 1 44 THR 4 29 31 21 67.7 0.9 . 1 45 ILE 6 44 57 28 49.1 -0.1 . 1 46 VAL 5 23 26 12 46.2 -0.3 . 1 47 PRO 5 17 20 14 70.0 1.0 >sigma 1 48 TRP 10 68 60 44 73.3 1.2 >sigma 1 49 SER 4 29 30 19 63.3 0.7 . 1 50 GLU 5 19 16 10 62.5 0.6 . 1 51 LYS 7 17 12 6 50.0 -0.1 . 1 52 LEU 7 52 46 33 71.7 1.1 >sigma 1 53 PRO 5 32 26 17 65.4 0.8 . 1 54 ALA 3 15 9 7 77.8 1.4 >sigma 1 55 ASP 4 21 18 7 38.9 -0.7 . 1 56 VAL 5 43 53 23 43.4 -0.4 . 1 57 HIS 6 30 19 14 73.7 1.2 >sigma 1 58 PHE 7 40 46 23 50.0 -0.1 . 1 59 VAL 5 37 30 20 66.7 0.8 . 1 60 ARG 7 24 33 16 48.5 -0.2 . 1 61 LEU 7 35 40 20 50.0 -0.1 . 1 62 PRO 5 16 39 11 28.2 -1.3 >sigma 1 63 ALA 3 23 29 16 55.2 0.2 . 1 64 LEU 7 46 57 29 50.9 -0.0 . 1 65 PHE 7 23 30 11 36.7 -0.8 . 1 66 GLY 3 14 11 8 72.7 1.2 >sigma 1 67 GLY 3 0 6 0 0.0 -2.8 >sigma 1 68 ILE 6 24 31 15 48.4 -0.2 . 1 69 TRP 10 37 51 23 45.1 -0.3 . 1 70 ASN 6 37 30 21 70.0 1.0 >sigma 1 71 VAL 5 31 29 18 62.1 0.6 . 1 72 HIS 6 23 31 14 45.2 -0.3 . 1 73 GLY 3 10 19 5 26.3 -1.4 >sigma 1 74 GLN 7 21 35 14 40.0 -0.6 . 1 75 MET 6 22 45 14 31.1 -1.1 >sigma 1 76 PHE 7 27 40 13 32.5 -1.0 >sigma 1 77 LEU 7 46 58 24 41.4 -0.5 . 1 78 THR 4 36 35 18 51.4 0.0 . 1 79 LEU 7 36 49 20 40.8 -0.6 . 1 80 GLU 5 26 21 14 66.7 0.8 . 1 81 SER 4 24 20 10 50.0 -0.1 . 1 82 MET 6 32 32 17 53.1 0.1 . 1 83 GLY 3 9 10 5 50.0 -0.1 . 1 84 VAL 5 16 28 11 39.3 -0.7 . 1 85 GLU 5 0 9 0 0.0 -2.8 >sigma 1 86 HIS 6 0 9 0 0.0 -2.8 >sigma 1 87 ASP 4 0 7 0 0.0 -2.8 >sigma 1 88 VAL 5 0 9 0 0.0 -2.8 >sigma 1 89 HIS 6 7 10 3 30.0 -1.2 >sigma 1 90 ASN 6 17 16 8 50.0 -0.1 . 1 91 ALA 3 17 18 9 50.0 -0.1 . 1 92 VAL 5 25 33 15 45.5 -0.3 . 1 93 PHE 7 10 26 7 26.9 -1.3 >sigma 1 94 GLU 5 25 25 17 68.0 0.9 . 1 95 ALA 3 28 24 12 50.0 -0.1 . 1 96 ILE 6 26 36 18 50.0 -0.1 . 1 97 HIS 6 22 24 16 66.7 0.8 . 1 98 LYS 7 19 18 11 61.1 0.5 . 1 99 GLU 5 20 22 11 50.0 -0.1 . 1 100 HIS 6 13 8 5 62.5 0.6 . 1 101 LYS 7 22 27 13 48.1 -0.2 . 1 102 LYS 7 13 14 5 35.7 -0.9 . 1 103 LEU 7 63 51 33 64.7 0.7 . 1 104 ALA 3 25 20 13 65.0 0.7 . 1 105 THR 4 26 22 16 72.7 1.2 >sigma 1 106 PRO 5 27 23 17 73.9 1.2 >sigma 1 107 GLU 5 19 15 10 66.7 0.8 . 1 108 GLU 5 35 28 22 78.6 1.5 >sigma 1 109 MET 6 40 52 26 50.0 -0.1 . 1 110 ALA 3 29 32 17 53.1 0.1 . 1 111 ASP 4 13 20 7 35.0 -0.9 . 1 112 PHE 7 29 32 16 50.0 -0.1 . 1 113 LEU 7 63 59 34 57.6 0.3 . 1 114 ALA 3 24 17 10 58.8 0.4 . 1 115 GLY 3 11 9 4 44.4 -0.4 . 1 116 LYS 7 14 22 6 27.3 -1.3 >sigma 1 117 GLY 3 12 6 3 50.0 -0.1 . 1 118 VAL 5 43 47 27 57.4 0.3 . 1 119 ASP 4 19 19 13 68.4 0.9 . 1 120 LYS 7 18 41 13 31.7 -1.1 >sigma 1 121 GLU 5 8 15 6 40.0 -0.6 . 1 122 LYS 7 17 26 12 46.2 -0.3 . 1 123 PHE 7 52 65 38 58.5 0.4 . 1 124 LEU 7 44 42 24 57.1 0.3 . 1 125 SER 4 12 13 4 30.8 -1.1 >sigma 1 126 THR 4 23 24 12 50.0 -0.1 . 1 127 TYR 6 38 42 24 57.1 0.3 . 1 128 ASN 6 20 14 10 71.4 1.1 >sigma 1 129 SER 4 14 17 6 35.3 -0.9 . 1 130 PHE 7 11 19 4 21.1 -1.7 >sigma 1 131 ALA 3 8 18 3 16.7 -1.9 >sigma 1 132 ILE 6 36 54 20 37.0 -0.8 . 1 133 LYS 7 25 23 13 56.5 0.3 . 1 134 GLY 3 18 15 8 53.3 0.1 . 1 135 GLN 7 34 40 25 62.5 0.6 . 1 136 MET 6 36 41 24 58.5 0.4 . 1 137 GLU 5 15 20 9 45.0 -0.3 . 1 138 LYS 7 18 30 13 43.3 -0.4 . 1 139 ALA 3 19 33 15 45.5 -0.3 . 1 140 LYS 7 9 35 8 22.9 -1.6 >sigma 1 141 LYS 7 12 25 7 28.0 -1.3 >sigma 1 142 LEU 7 33 44 18 40.9 -0.6 . 1 143 ALA 3 25 30 16 53.3 0.1 . 1 144 MET 6 21 18 12 66.7 0.8 . 1 145 ALA 3 24 15 12 80.0 1.6 >sigma 1 146 TYR 6 70 52 42 80.8 1.6 >sigma 1 147 GLN 7 21 18 9 50.0 -0.1 . 1 148 VAL 5 39 44 25 56.8 0.3 . 1 149 THR 4 9 9 5 55.6 0.2 . 1 150 GLY 3 16 12 7 58.3 0.4 . 1 151 VAL 5 52 45 34 75.6 1.3 >sigma 1 152 PRO 5 32 38 25 65.8 0.8 . 1 153 THR 4 31 33 19 57.6 0.3 . 1 154 MET 6 38 51 22 43.1 -0.4 . 1 155 VAL 5 62 55 39 70.9 1.1 >sigma 1 156 VAL 5 63 58 40 69.0 1.0 . 1 157 ASN 6 41 39 25 64.1 0.7 . 1 158 GLY 3 26 22 15 68.2 0.9 . 1 159 LYS 7 36 44 22 50.0 -0.1 . 1 160 TYR 6 70 51 37 72.5 1.2 >sigma 1 161 ARG 7 41 40 22 55.0 0.2 . 1 162 PHE 7 61 75 39 52.0 0.0 . 1 163 ASP 4 28 29 19 65.5 0.8 . 1 164 ILE 6 54 57 36 63.2 0.6 . 1 165 GLY 3 17 11 7 63.6 0.7 . 1 166 SER 4 14 20 8 40.0 -0.6 . 1 167 ALA 3 30 34 19 55.9 0.2 . 1 168 GLY 3 9 12 4 33.3 -1.0 . 1 169 GLY 3 9 17 5 29.4 -1.2 >sigma 1 170 PRO 5 27 34 18 52.9 0.1 . 1 171 GLU 5 20 19 14 73.7 1.2 >sigma 1 172 GLU 5 21 26 9 34.6 -0.9 . 1 173 THR 4 29 41 17 41.5 -0.5 . 1 174 LEU 7 59 49 34 69.4 1.0 . 1 175 LYS 7 15 20 8 40.0 -0.6 . 1 176 LEU 7 60 74 32 43.2 -0.4 . 1 177 ALA 3 36 32 21 65.6 0.8 . 1 178 ASP 4 22 20 13 65.0 0.7 . 1 179 TYR 6 47 39 29 74.4 1.3 >sigma 1 180 LEU 7 67 68 45 66.2 0.8 . 1 181 ILE 6 40 56 21 37.5 -0.8 . 1 182 GLU 5 13 19 9 47.4 -0.2 . 1 183 LYS 7 17 23 7 30.4 -1.1 >sigma 1 184 GLU 5 29 33 17 51.5 0.0 . 1 185 ARG 7 29 33 16 48.5 -0.2 . 1 186 ALA 3 13 12 5 41.7 -0.5 . 1 187 ALA 3 9 10 5 50.0 -0.1 . 1 188 ALA 3 6 10 3 30.0 -1.2 >sigma 1 189 LYS 7 5 6 4 66.7 0.8 . 1 190 LYS 7 2 2 2 100.0 2.7 >sigma stop_ save_
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