NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
530294 | 2lcp | 4378 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lcp save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 193 _NOE_completeness_stats.Total_atom_count 3051 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1066 _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 29.9 _NOE_completeness_stats.Constraint_unexpanded_count 1439 _NOE_completeness_stats.Constraint_count 1439 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2057 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 144 _NOE_completeness_stats.Constraint_intraresidue_count 157 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 1138 _NOE_completeness_stats.Constraint_expected_count 2057 _NOE_completeness_stats.Constraint_matched_count 615 _NOE_completeness_stats.Constraint_unmatched_count 523 _NOE_completeness_stats.Constraint_exp_nonobs_count 1442 _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 426 880 297 33.8 1.0 . medium-range 371 640 178 27.8 -0.3 . long-range 341 537 140 26.1 -0.7 . 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 1 1 0 0 0 0 1 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 91 58 0 12 20 7 0 0 12 7 . 0 63.7 64.1 shell 2.50 3.00 371 203 0 12 96 10 0 0 71 14 . 0 54.7 56.6 shell 3.00 3.50 590 164 0 1 34 14 1 0 72 42 . 0 27.8 40.5 shell 3.50 4.00 1004 189 0 0 3 30 1 0 101 54 . 0 18.8 29.9 shell 4.00 4.50 1409 180 0 0 0 10 0 0 117 53 . 0 12.8 22.9 shell 4.50 5.00 2192 148 0 0 0 1 0 0 87 60 . 0 6.8 16.7 shell 5.00 5.50 3031 115 0 0 0 0 0 0 69 46 . 0 3.8 12.2 shell 5.50 6.00 3481 52 0 0 0 0 0 0 16 36 . 0 1.5 9.1 shell 6.00 6.50 3710 19 0 0 0 0 0 0 0 19 . 0 0.5 7.1 shell 6.50 7.00 4044 8 0 0 0 0 0 0 0 8 . 0 0.2 5.7 shell 7.00 7.50 4411 1 0 0 0 0 0 0 0 1 . 0 0.0 4.7 shell 7.50 8.00 4880 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9 shell 8.00 8.50 5102 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3 shell 8.50 9.00 5454 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9 sums . . 39771 1138 0 25 153 72 3 0 545 340 . 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 MET 6 0 3 0 0.0 -1.9 >sigma 1 2 GLY 3 0 6 0 0.0 -1.9 >sigma 1 3 LYS 7 0 7 0 0.0 -1.9 >sigma 1 4 SER 4 0 8 0 0.0 -1.9 >sigma 1 5 ASN 6 0 8 0 0.0 -1.9 >sigma 1 6 SER 4 0 8 0 0.0 -1.9 >sigma 1 7 LYS 7 5 9 1 11.1 -1.2 >sigma 1 8 LEU 7 26 34 13 38.2 0.6 . 1 9 LYS 7 5 16 3 18.8 -0.7 . 1 10 PRO 5 5 12 3 25.0 -0.3 . 1 11 GLU 5 6 14 3 21.4 -0.5 . 1 12 VAL 5 23 25 10 40.0 0.7 . 1 13 VAL 5 35 43 21 48.8 1.3 >sigma 1 14 GLU 5 14 19 7 36.8 0.5 . 1 15 GLU 5 16 22 10 45.5 1.1 >sigma 1 16 LEU 7 25 41 10 24.4 -0.3 . 1 17 THR 4 25 25 14 56.0 1.8 >sigma 1 18 ARG 7 10 19 8 42.1 0.8 . 1 19 LYS 7 13 17 3 17.6 -0.8 . 1 20 THR 4 20 31 9 29.0 -0.0 . 1 21 TYR 6 14 34 9 26.5 -0.2 . 1 22 PHE 7 21 28 12 42.9 0.9 . 1 23 THR 4 17 16 11 68.8 2.6 >sigma 1 24 GLU 5 22 21 12 57.1 1.8 >sigma 1 25 LYS 7 8 18 5 27.8 -0.1 . 1 26 GLU 5 8 25 5 20.0 -0.6 . 1 27 VAL 5 27 41 14 34.1 0.3 . 1 28 GLN 7 11 26 10 38.5 0.6 . 1 29 GLN 7 4 16 3 18.8 -0.7 . 1 30 TRP 10 8 15 5 33.3 0.3 . 1 31 TYR 6 31 49 12 24.5 -0.3 . 1 32 LYS 7 14 22 10 45.5 1.1 >sigma 1 33 GLY 3 6 11 5 45.5 1.1 >sigma 1 34 PHE 7 16 35 5 14.3 -1.0 . 1 35 ILE 6 30 40 17 42.5 0.9 . 1 36 LYS 7 7 11 4 36.4 0.5 . 1 37 ASP 4 4 10 3 30.0 0.0 . 1 38 CYS 4 4 9 3 33.3 0.3 . 1 39 PRO 5 8 12 4 33.3 0.3 . 1 40 SER 4 0 10 0 0.0 -1.9 >sigma 1 41 GLY 3 4 17 2 11.8 -1.2 >sigma 1 42 GLN 7 9 19 5 26.3 -0.2 . 1 43 LEU 7 17 20 9 45.0 1.0 >sigma 1 44 ASP 4 14 20 11 55.0 1.7 >sigma 1 45 ALA 3 17 24 10 41.7 0.8 . 1 46 ALA 3 17 17 11 64.7 2.3 >sigma 1 47 GLY 3 12 19 8 42.1 0.8 . 1 48 PHE 7 30 55 15 27.3 -0.1 . 1 49 GLN 7 25 27 12 44.4 1.0 >sigma 1 50 LYS 7 10 19 5 26.3 -0.2 . 1 51 ILE 6 17 41 12 29.3 0.0 . 1 52 TYR 6 23 43 14 32.6 0.2 . 1 53 LYS 7 9 18 5 27.8 -0.1 . 1 54 GLN 7 9 18 5 27.8 -0.1 . 1 55 PHE 7 10 33 7 21.2 -0.5 . 1 56 PHE 7 15 24 8 33.3 0.3 . 1 57 PRO 5 13 16 4 25.0 -0.3 . 1 58 PHE 7 15 25 8 32.0 0.2 . 1 59 GLY 3 4 6 2 33.3 0.3 . 1 60 ASP 4 4 7 0 0.0 -1.9 >sigma 1 61 PRO 5 0 8 0 0.0 -1.9 >sigma 1 62 THR 4 8 16 3 18.8 -0.7 . 1 63 LYS 7 16 16 6 37.5 0.5 . 1 64 PHE 7 11 33 3 9.1 -1.3 >sigma 1 65 ALA 3 23 27 11 40.7 0.8 . 1 66 THR 4 15 24 7 29.2 -0.0 . 1 67 PHE 7 17 29 7 24.1 -0.3 . 1 68 VAL 5 33 39 16 41.0 0.8 . 1 69 PHE 7 19 50 11 22.0 -0.5 . 1 70 ASN 6 5 15 2 13.3 -1.1 >sigma 1 71 VAL 5 15 21 8 38.1 0.6 . 1 72 PHE 7 17 37 8 21.6 -0.5 . 1 73 ASP 4 7 18 5 27.8 -0.1 . 1 74 GLU 5 5 10 4 40.0 0.7 . 1 75 ASN 6 5 11 4 36.4 0.5 . 1 76 LYS 7 8 10 5 50.0 1.4 >sigma 1 77 ASP 4 7 8 4 50.0 1.4 >sigma 1 78 GLY 3 6 10 4 40.0 0.7 . 1 79 ARG 7 8 23 4 17.4 -0.8 . 1 80 ILE 6 43 57 22 38.6 0.6 . 1 81 GLU 5 11 26 8 30.8 0.1 . 1 82 PHE 7 8 49 4 8.2 -1.4 >sigma 1 83 SER 4 5 16 5 31.3 0.1 . 1 84 GLU 5 5 33 3 9.1 -1.3 >sigma 1 85 PHE 7 20 50 12 24.0 -0.3 . 1 86 ILE 6 34 47 14 29.8 0.0 . 1 87 GLN 7 9 26 6 23.1 -0.4 . 1 88 ALA 3 23 26 11 42.3 0.9 . 1 89 LEU 7 22 32 10 31.3 0.1 . 1 90 SER 4 8 24 5 20.8 -0.6 . 1 91 VAL 5 27 36 18 50.0 1.4 >sigma 1 92 THR 4 11 15 7 46.7 1.2 >sigma 1 93 SER 4 7 22 2 9.1 -1.3 >sigma 1 94 ARG 7 5 21 4 19.0 -0.7 . 1 95 GLY 3 10 19 6 31.6 0.2 . 1 96 THR 4 11 19 9 47.4 1.2 >sigma 1 97 LEU 7 2 12 2 16.7 -0.8 . 1 98 ASP 4 8 17 5 29.4 0.0 . 1 99 GLU 5 9 29 8 27.6 -0.1 . 1 100 LYS 7 8 20 6 30.0 0.0 . 1 101 LEU 7 15 26 5 19.2 -0.7 . 1 102 ARG 7 4 19 2 10.5 -1.2 >sigma 1 103 TRP 10 10 19 7 36.8 0.5 . 1 104 ALA 3 12 18 6 33.3 0.3 . 1 105 PHE 7 3 34 2 5.9 -1.5 >sigma 1 106 LYS 7 6 28 4 14.3 -1.0 . 1 107 LEU 7 20 26 8 30.8 0.1 . 1 108 TYR 6 26 36 12 33.3 0.3 . 1 109 ASP 4 17 24 10 41.7 0.8 . 1 110 LEU 7 15 28 8 28.6 -0.0 . 1 111 ASP 4 7 11 6 54.5 1.7 >sigma 1 112 ASN 6 9 14 5 35.7 0.4 . 1 113 ASP 4 6 6 4 66.7 2.5 >sigma 1 114 GLY 3 6 7 3 42.9 0.9 . 1 115 TYR 6 27 26 16 61.5 2.1 >sigma 1 116 ILE 6 45 52 20 38.5 0.6 . 1 117 THR 4 19 28 9 32.1 0.2 . 1 118 ARG 7 11 21 2 9.5 -1.3 >sigma 1 119 ASN 6 7 13 4 30.8 0.1 . 1 120 GLU 5 4 25 3 12.0 -1.1 >sigma 1 121 MET 6 4 36 4 11.1 -1.2 >sigma 1 122 LEU 7 17 24 9 37.5 0.5 . 1 123 ASP 4 7 16 4 25.0 -0.3 . 1 124 ILE 6 33 46 13 28.3 -0.1 . 1 125 VAL 5 16 43 12 27.9 -0.1 . 1 126 ASP 4 8 19 6 31.6 0.2 . 1 127 ALA 3 22 25 9 36.0 0.4 . 1 128 ILE 6 7 33 5 15.2 -0.9 . 1 129 TYR 6 17 28 10 35.7 0.4 . 1 130 GLN 7 6 17 2 11.8 -1.2 >sigma 1 131 MET 6 4 21 3 14.3 -1.0 . 1 132 VAL 5 10 21 8 38.1 0.6 . 1 133 GLY 3 4 13 3 23.1 -0.4 . 1 134 ASN 6 0 7 0 0.0 -1.9 >sigma 1 135 THR 4 7 16 5 31.3 0.1 . 1 136 VAL 5 11 18 5 27.8 -0.1 . 1 137 GLU 5 7 8 5 62.5 2.2 >sigma 1 138 LEU 7 17 12 6 50.0 1.4 >sigma 1 139 PRO 5 7 18 2 11.1 -1.2 >sigma 1 140 GLU 5 1 8 1 12.5 -1.1 >sigma 1 141 GLU 5 2 10 2 20.0 -0.6 . 1 142 GLU 5 6 14 3 21.4 -0.5 . 1 143 ASN 6 5 10 2 20.0 -0.6 . 1 144 THR 4 15 20 8 40.0 0.7 . 1 145 PRO 5 5 18 4 22.2 -0.5 . 1 146 GLU 5 5 17 2 11.8 -1.2 >sigma 1 147 LYS 7 2 13 2 15.4 -0.9 . 1 148 ARG 7 7 26 4 15.4 -0.9 . 1 149 VAL 5 27 38 12 31.6 0.2 . 1 150 ASP 4 9 14 5 35.7 0.4 . 1 151 ARG 7 3 12 2 16.7 -0.8 . 1 152 ILE 6 26 33 14 42.4 0.9 . 1 153 PHE 7 34 47 17 36.2 0.5 . 1 154 ALA 3 10 14 5 35.7 0.4 . 1 155 MET 6 22 30 12 40.0 0.7 . 1 156 MET 6 18 32 8 25.0 -0.3 . 1 157 ASP 4 10 20 7 35.0 0.4 . 1 158 LYS 7 11 19 8 42.1 0.8 . 1 159 ASN 6 6 12 4 33.3 0.3 . 1 160 ALA 3 5 9 3 33.3 0.3 . 1 161 ASP 4 6 11 3 27.3 -0.1 . 1 162 GLY 3 2 8 2 25.0 -0.3 . 1 163 LYS 7 23 30 16 53.3 1.6 >sigma 1 164 LEU 7 43 42 22 52.4 1.5 >sigma 1 165 THR 4 17 20 12 60.0 2.0 >sigma 1 166 LEU 7 20 22 7 31.8 0.2 . 1 167 GLN 7 6 16 4 25.0 -0.3 . 1 168 GLU 5 6 19 5 26.3 -0.2 . 1 169 PHE 7 21 43 9 20.9 -0.5 . 1 170 GLN 7 11 22 3 13.6 -1.0 >sigma 1 171 GLU 5 3 17 3 17.6 -0.8 . 1 172 GLY 3 5 21 4 19.0 -0.7 . 1 173 SER 4 14 31 11 35.5 0.4 . 1 174 LYS 7 9 11 4 36.4 0.5 . 1 175 ALA 3 11 13 7 53.8 1.6 >sigma 1 176 ASP 4 12 13 6 46.2 1.1 >sigma 1 177 PRO 5 4 9 1 11.1 -1.2 >sigma 1 178 SER 4 1 16 1 6.3 -1.5 >sigma 1 179 ILE 6 26 36 12 33.3 0.3 . 1 180 VAL 5 20 26 7 26.9 -0.2 . 1 181 GLN 7 3 16 2 12.5 -1.1 >sigma 1 182 ALA 3 2 12 1 8.3 -1.4 >sigma 1 183 LEU 7 9 21 4 19.0 -0.7 . 1 184 SER 4 3 10 2 20.0 -0.6 . 1 185 LEU 7 3 8 2 25.0 -0.3 . 1 186 TYR 6 8 10 3 30.0 0.0 . 1 187 ASP 4 2 8 1 12.5 -1.1 >sigma 1 188 GLY 3 1 8 1 12.5 -1.1 >sigma 1 189 LEU 7 7 8 4 50.0 1.4 >sigma 1 190 VAL 5 3 4 3 75.0 3.0 >sigma stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 12:26:06 PM GMT (wattos1)