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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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391266 |
1p1d ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1p1d save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 196 _NOE_completeness_stats.Total_atom_count 2989 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1033 _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 39.5 _NOE_completeness_stats.Constraint_unexpanded_count 2186 _NOE_completeness_stats.Constraint_count 2186 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2699 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 106 _NOE_completeness_stats.Constraint_intraresidue_count 466 _NOE_completeness_stats.Constraint_surplus_count 8 _NOE_completeness_stats.Constraint_observed_count 1606 _NOE_completeness_stats.Constraint_expected_count 2692 _NOE_completeness_stats.Constraint_matched_count 1062 _NOE_completeness_stats.Constraint_unmatched_count 544 _NOE_completeness_stats.Constraint_exp_nonobs_count 1630 _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 683 854 499 58.4 1.0 . medium-range 310 418 159 38.0 -0.2 . long-range 613 1420 404 28.5 -0.8 . 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 30 23 0 4 1 0 2 3 2 5 . 6 76.7 76.7 shell 2.00 2.50 282 209 0 30 31 12 9 11 54 21 . 41 74.1 74.4 shell 2.50 3.00 454 264 0 21 23 20 15 17 43 26 . 99 58.1 64.8 shell 3.00 3.50 736 279 0 2 29 19 25 12 66 22 . 104 37.9 51.6 shell 3.50 4.00 1190 287 0 0 0 16 14 15 84 29 . 129 24.1 39.5 shell 4.00 4.50 1935 275 0 0 0 0 11 2 109 10 . 143 14.2 28.9 shell 4.50 5.00 2609 151 0 0 0 0 0 0 49 7 . 95 5.8 20.6 shell 5.00 5.50 3132 85 0 0 0 0 0 0 8 1 . 76 2.7 15.2 shell 5.50 6.00 3546 26 0 0 0 0 0 0 0 1 . 25 0.7 11.5 shell 6.00 6.50 4070 4 0 0 0 0 0 0 0 0 . 4 0.1 8.9 shell 6.50 7.00 4418 3 0 0 0 0 0 0 0 0 . 3 0.1 7.2 shell 7.00 7.50 4695 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 shell 7.50 8.00 5178 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0 shell 8.00 8.50 5691 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 8.50 9.00 5913 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7 sums . . 43879 1606 0 57 84 67 76 60 415 122 . 725 . . 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 GLN 7 5 7 5 71.4 1.5 >sigma 1 2 VAL 5 7 9 6 66.7 1.2 >sigma 1 3 VAL 5 12 19 7 36.8 -0.4 . 1 4 HIS 6 11 8 6 75.0 1.7 >sigma 1 5 THR 4 13 11 8 72.7 1.6 >sigma 1 6 GLU 5 16 23 11 47.8 0.2 . 1 7 THR 4 19 16 11 68.8 1.3 >sigma 1 8 THR 4 22 32 14 43.8 -0.0 . 1 9 GLU 5 14 18 11 61.1 0.9 . 1 10 VAL 5 22 47 16 34.0 -0.5 . 1 11 VAL 5 20 26 13 50.0 0.3 . 1 12 LEU 7 30 59 16 27.1 -0.9 . 1 13 THR 4 29 26 18 69.2 1.4 >sigma 1 14 ALA 3 27 30 18 60.0 0.9 . 1 15 ASP 4 20 26 13 50.0 0.3 . 1 16 PRO 5 10 9 7 77.8 1.8 >sigma 1 17 VAL 5 24 20 15 75.0 1.7 >sigma 1 18 THR 4 19 16 12 75.0 1.7 >sigma 1 19 GLY 3 17 19 9 47.4 0.2 . 1 20 PHE 7 44 54 24 44.4 0.0 . 1 21 GLY 3 10 24 7 29.2 -0.8 . 1 22 ILE 6 27 53 21 39.6 -0.2 . 1 23 GLN 7 19 24 14 58.3 0.8 . 1 24 LEU 7 24 51 14 27.5 -0.9 . 1 25 GLN 7 20 20 12 60.0 0.9 . 1 26 GLY 3 11 14 7 50.0 0.3 . 1 27 SER 4 16 16 11 68.8 1.3 >sigma 1 28 VAL 5 15 33 11 33.3 -0.6 . 1 29 PHE 7 25 38 14 36.8 -0.4 . 1 30 ALA 3 13 16 9 56.3 0.7 . 1 31 THR 4 14 13 9 69.2 1.4 >sigma 1 32 GLU 5 9 8 7 87.5 2.4 >sigma 1 33 THR 4 11 12 8 66.7 1.2 >sigma 1 34 LEU 7 25 30 19 63.3 1.0 >sigma 1 35 SER 4 13 12 8 66.7 1.2 >sigma 1 36 SER 4 10 25 8 32.0 -0.7 . 1 37 PRO 5 1 14 1 7.1 -2.0 >sigma 1 38 PRO 5 3 41 3 7.3 -2.0 >sigma 1 39 LEU 7 19 38 11 28.9 -0.8 . 1 40 ILE 6 29 71 24 33.8 -0.6 . 1 41 SER 4 11 11 8 72.7 1.6 >sigma 1 42 TYR 6 33 32 22 68.8 1.3 >sigma 1 43 ILE 6 32 58 22 37.9 -0.3 . 1 44 GLU 5 28 28 15 53.6 0.5 . 1 45 ALA 3 15 13 9 69.2 1.4 >sigma 1 46 ASP 4 14 14 8 57.1 0.7 . 1 47 SER 4 18 26 7 26.9 -0.9 . 1 48 PRO 5 15 29 11 37.9 -0.3 . 1 49 ALA 3 27 40 21 52.5 0.5 . 1 50 GLU 5 18 38 13 34.2 -0.5 . 1 51 ARG 7 23 41 16 39.0 -0.3 . 1 52 CYS 4 12 15 7 46.7 0.1 . 1 53 GLY 3 9 19 7 36.8 -0.4 . 1 54 VAL 5 20 23 7 30.4 -0.7 . 1 55 LEU 7 21 42 12 28.6 -0.8 . 1 56 GLN 7 13 11 8 72.7 1.6 >sigma 1 57 ILE 6 18 27 12 44.4 0.0 . 1 58 GLY 3 9 15 5 33.3 -0.6 . 1 59 ASP 4 13 22 11 50.0 0.3 . 1 60 ARG 7 8 11 5 45.5 0.1 . 1 61 VAL 5 18 48 14 29.2 -0.8 . 1 62 MET 6 13 26 9 34.6 -0.5 . 1 63 ALA 3 22 25 15 60.0 0.9 . 1 64 ILE 6 35 65 26 40.0 -0.2 . 1 65 ASN 6 16 19 8 42.1 -0.1 . 1 66 GLY 3 8 10 6 60.0 0.9 . 1 67 ILE 6 19 23 11 47.8 0.2 . 1 68 PRO 5 14 18 9 50.0 0.3 . 1 69 THR 4 17 33 14 42.4 -0.1 . 1 70 GLU 5 12 13 6 46.2 0.1 . 1 71 ASP 4 8 9 6 66.7 1.2 >sigma 1 72 SER 4 10 8 4 50.0 0.3 . 1 73 THR 4 11 21 8 38.1 -0.3 . 1 74 PHE 7 26 33 19 57.6 0.7 . 1 75 GLU 5 19 23 13 56.5 0.7 . 1 76 GLU 5 18 21 11 52.4 0.5 . 1 77 ALA 3 25 34 16 47.1 0.2 . 1 78 ASN 6 23 24 12 50.0 0.3 . 1 79 GLN 7 23 17 13 76.5 1.8 >sigma 1 80 LEU 7 31 42 20 47.6 0.2 . 1 81 LEU 7 20 52 13 25.0 -1.0 >sigma 1 82 ARG 7 14 17 10 58.8 0.8 . 1 83 ASP 4 12 16 9 56.3 0.7 . 1 84 SER 4 11 16 6 37.5 -0.4 . 1 85 SER 4 19 19 10 52.6 0.5 . 1 86 ILE 6 16 24 12 50.0 0.3 . 1 87 THR 4 16 17 12 70.6 1.4 >sigma 1 88 SER 4 10 17 9 52.9 0.5 . 1 89 LYS 7 38 37 25 67.6 1.3 >sigma 1 90 VAL 5 35 45 20 44.4 0.0 . 1 91 THR 4 23 25 16 64.0 1.1 >sigma 1 92 LEU 7 30 60 20 33.3 -0.6 . 1 93 GLU 5 14 21 10 47.6 0.2 . 1 94 ILE 6 27 45 17 37.8 -0.3 . 1 95 GLU 5 21 19 12 63.2 1.0 >sigma 1 96 PHE 7 37 39 19 48.7 0.3 . 1 97 ASP 4 9 17 7 41.2 -0.2 . 1 98 VAL 5 14 35 8 22.9 -1.2 >sigma 1 99 ALA 3 17 20 9 45.0 0.1 . 1 100 GLU 5 10 17 8 47.1 0.2 . 1 101 SER 4 10 8 5 62.5 1.0 >sigma 1 102 VAL 5 22 33 11 33.3 -0.6 . 1 103 ILE 6 13 33 9 27.3 -0.9 . 1 104 PRO 5 3 24 2 8.3 -1.9 >sigma 1 105 SER 4 4 7 1 14.3 -1.6 >sigma 1 106 SER 4 6 12 5 41.7 -0.1 . 1 107 GLY 3 10 16 8 50.0 0.3 . 1 108 THR 4 13 21 9 42.9 -0.1 . 1 109 PHE 7 28 48 18 37.5 -0.4 . 1 110 HIS 6 22 40 16 40.0 -0.2 . 1 111 VAL 5 20 50 16 32.0 -0.7 . 1 112 LYS 7 14 42 9 21.4 -1.2 >sigma 1 113 LEU 7 14 42 10 23.8 -1.1 >sigma 1 114 PRO 5 4 17 3 17.6 -1.4 >sigma 1 115 LYS 7 17 55 14 25.5 -1.0 >sigma 1 116 LYS 7 16 32 10 31.3 -0.7 . 1 117 HIS 6 0 10 0 0.0 -2.4 >sigma 1 118 SER 4 2 10 1 10.0 -1.9 >sigma 1 119 VAL 5 19 34 14 41.2 -0.2 . 1 120 GLU 5 9 17 5 29.4 -0.8 . 1 121 LEU 7 17 39 10 25.6 -1.0 >sigma 1 122 GLY 3 9 18 4 22.2 -1.2 >sigma 1 123 ILE 6 18 50 13 26.0 -1.0 . 1 124 THR 4 19 26 12 46.2 0.1 . 1 125 ILE 6 29 47 21 44.7 0.0 . 1 126 SER 4 15 16 10 62.5 1.0 >sigma 1 127 SER 4 10 18 4 22.2 -1.2 >sigma 1 128 PRO 5 3 22 3 13.6 -1.7 >sigma 1 129 SER 4 2 10 2 20.0 -1.3 >sigma 1 130 SER 4 4 7 4 57.1 0.7 . 1 131 ARG 7 7 6 6 100.0 3.0 >sigma 1 132 LYS 7 7 14 3 21.4 -1.2 >sigma 1 133 PRO 5 2 8 1 12.5 -1.7 >sigma 1 134 GLY 3 4 7 3 42.9 -0.1 . 1 135 ASP 4 7 10 4 40.0 -0.2 . 1 136 PRO 5 4 20 3 15.0 -1.6 >sigma 1 137 LEU 7 20 57 12 21.1 -1.3 >sigma 1 138 VAL 5 25 39 18 46.2 0.1 . 1 139 ILE 6 27 51 21 41.2 -0.2 . 1 140 SER 4 12 21 8 38.1 -0.3 . 1 141 ASP 4 17 23 13 56.5 0.7 . 1 142 ILE 6 23 44 15 34.1 -0.5 . 1 143 LYS 7 14 31 5 16.1 -1.5 >sigma 1 144 LYS 7 16 38 7 18.4 -1.4 >sigma 1 145 GLY 3 7 23 5 21.7 -1.2 >sigma 1 146 SER 4 11 21 7 33.3 -0.6 . 1 147 VAL 5 17 39 8 20.5 -1.3 >sigma 1 148 ALA 3 27 42 19 45.2 0.1 . 1 149 HIS 6 14 40 10 25.0 -1.0 >sigma 1 150 ARG 7 16 61 10 16.4 -1.5 >sigma 1 151 THR 4 17 35 12 34.3 -0.5 . 1 152 GLY 3 12 15 7 46.7 0.1 . 1 153 THR 4 20 23 15 65.2 1.2 >sigma 1 154 LEU 7 15 48 9 18.8 -1.4 >sigma 1 155 GLU 5 9 10 6 60.0 0.9 . 1 156 LEU 7 18 25 14 56.0 0.7 . 1 157 GLY 3 8 8 5 62.5 1.0 >sigma 1 158 ASP 4 14 18 9 50.0 0.3 . 1 159 LYS 7 15 39 11 28.2 -0.9 . 1 160 LEU 7 22 63 16 25.4 -1.0 >sigma 1 161 LEU 7 18 35 13 37.1 -0.4 . 1 162 ALA 3 24 36 18 50.0 0.3 . 1 163 ILE 6 28 57 21 36.8 -0.4 . 1 164 ASP 4 8 26 4 15.4 -1.6 >sigma 1 165 ASN 6 3 10 2 20.0 -1.3 >sigma 1 166 ILE 6 14 30 11 36.7 -0.4 . 1 167 ARG 7 23 33 18 54.5 0.6 . 1 168 LEU 7 21 51 17 33.3 -0.6 . 1 169 ASP 4 16 14 9 64.3 1.1 >sigma 1 170 SER 4 6 7 5 71.4 1.5 >sigma 1 171 CYS 4 10 13 5 38.5 -0.3 . 1 172 SER 4 12 12 6 50.0 0.3 . 1 173 MET 6 21 43 18 41.9 -0.1 . 1 174 GLU 5 15 22 11 50.0 0.3 . 1 175 ASP 4 15 26 10 38.5 -0.3 . 1 176 ALA 3 28 39 21 53.8 0.5 . 1 177 VAL 5 35 42 25 59.5 0.8 . 1 178 GLN 7 22 27 15 55.6 0.6 . 1 179 ILE 6 24 55 18 32.7 -0.6 . 1 180 LEU 7 24 54 15 27.8 -0.9 . 1 181 GLN 7 20 23 13 56.5 0.7 . 1 182 GLN 7 16 20 11 55.0 0.6 . 1 183 CYS 4 14 21 9 42.9 -0.1 . 1 184 GLU 5 12 10 5 50.0 0.3 . 1 185 ASP 4 12 15 8 53.3 0.5 . 1 186 LEU 7 21 37 12 32.4 -0.6 . 1 187 VAL 5 23 48 16 33.3 -0.6 . 1 188 LYS 7 18 57 11 19.3 -1.3 >sigma 1 189 LEU 7 16 61 11 18.0 -1.4 >sigma 1 190 LYS 7 16 51 13 25.5 -1.0 >sigma 1 191 ILE 6 18 48 13 27.1 -0.9 . 1 192 ARG 7 15 27 10 37.0 -0.4 . 1 193 LYS 7 12 22 9 40.9 -0.2 . 1 194 ASP 4 9 6 6 100.0 3.0 >sigma 1 195 GLU 5 7 6 5 83.3 2.1 >sigma 1 196 ASP 4 4 4 3 75.0 1.7 >sigma stop_ save_
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