NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
591407 | 2mx1 | 25381 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mx1 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 189 _NOE_completeness_stats.Total_atom_count 2906 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1012 _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 33.3 _NOE_completeness_stats.Constraint_unexpanded_count 1940 _NOE_completeness_stats.Constraint_count 1940 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2504 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 99 _NOE_completeness_stats.Constraint_intraresidue_count 362 _NOE_completeness_stats.Constraint_surplus_count 35 _NOE_completeness_stats.Constraint_observed_count 1444 _NOE_completeness_stats.Constraint_expected_count 2472 _NOE_completeness_stats.Constraint_matched_count 822 _NOE_completeness_stats.Constraint_unmatched_count 622 _NOE_completeness_stats.Constraint_exp_nonobs_count 1650 _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 639 982 407 41.4 0.9 . medium-range 431 637 213 33.4 0.1 . long-range 374 853 202 23.7 -0.9 . 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 43 30 0 2 9 6 7 4 1 1 . 0 69.8 69.8 shell 2.00 2.50 337 157 0 8 52 56 31 7 3 0 . 0 46.6 49.2 shell 2.50 3.00 410 156 0 6 31 61 36 15 5 2 . 0 38.0 43.4 shell 3.00 3.50 623 208 0 0 18 54 80 37 13 6 . 0 33.4 39.0 shell 3.50 4.00 1059 271 0 0 2 52 103 80 23 11 . 0 25.6 33.3 shell 4.00 4.50 1581 297 0 0 0 4 102 113 62 16 . 0 18.8 27.6 shell 4.50 5.00 2271 190 0 0 0 0 9 97 59 25 . 0 8.4 20.7 shell 5.00 5.50 2671 116 0 0 0 0 0 5 54 57 . 0 4.3 15.8 shell 5.50 6.00 3061 19 0 0 0 0 0 0 2 17 . 0 0.6 12.0 shell 6.00 6.50 3331 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4 shell 6.50 7.00 3776 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 7.00 7.50 4184 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 7.50 8.00 4565 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 shell 8.00 8.50 4955 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 shell 8.50 9.00 5449 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 sums . . 38316 1444 0 16 112 233 368 358 222 135 . 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 ASN 6 0 3 0 0.0 -2.2 >sigma 1 2 ASN 6 0 8 0 0.0 -2.2 >sigma 1 3 ASN 6 2 15 1 6.7 -1.8 >sigma 1 4 LEU 7 2 23 1 4.3 -1.9 >sigma 1 5 GLN 7 1 18 1 5.6 -1.8 >sigma 1 6 ARG 7 1 21 1 4.8 -1.9 >sigma 1 7 ASP 4 2 15 2 13.3 -1.3 >sigma 1 8 ALA 3 7 28 4 14.3 -1.3 >sigma 1 9 ILE 6 10 30 7 23.3 -0.7 . 1 10 ALA 3 14 22 6 27.3 -0.4 . 1 11 ALA 3 7 28 5 17.9 -1.0 >sigma 1 12 ALA 3 5 26 4 15.4 -1.2 >sigma 1 13 ILE 6 16 31 8 25.8 -0.5 . 1 14 ASP 4 20 23 12 52.2 1.3 >sigma 1 15 VAL 5 37 51 19 37.3 0.3 . 1 16 LEU 7 20 28 8 28.6 -0.3 . 1 17 ASN 6 20 20 10 50.0 1.1 >sigma 1 18 GLU 5 24 26 12 46.2 0.9 . 1 19 GLU 5 17 20 9 45.0 0.8 . 1 20 ARG 7 20 32 9 28.1 -0.3 . 1 21 VAL 5 22 49 13 26.5 -0.4 . 1 22 ILE 6 27 53 12 22.6 -0.7 . 1 23 ALA 3 30 27 15 55.6 1.5 >sigma 1 24 TYR 6 10 43 6 14.0 -1.3 >sigma 1 25 PRO 5 6 29 4 13.8 -1.3 >sigma 1 26 THR 4 14 21 8 38.1 0.3 . 1 27 GLU 5 4 8 3 37.5 0.3 . 1 28 ALA 3 6 13 4 30.8 -0.2 . 1 29 VAL 5 13 13 5 38.5 0.4 . 1 30 PHE 7 8 19 3 15.8 -1.2 >sigma 1 31 GLY 3 11 18 3 16.7 -1.1 >sigma 1 32 VAL 5 28 41 13 31.7 -0.1 . 1 33 GLY 3 24 30 13 43.3 0.7 . 1 34 CYS 4 18 31 11 35.5 0.2 . 1 35 ASP 4 2 15 1 6.7 -1.8 >sigma 1 36 PRO 5 13 37 10 27.0 -0.4 . 1 37 ASP 4 6 7 4 57.1 1.6 >sigma 1 38 SER 4 12 17 9 52.9 1.3 >sigma 1 39 GLU 5 11 18 8 44.4 0.8 . 1 40 THR 4 20 30 13 43.3 0.7 . 1 41 ALA 3 17 24 11 45.8 0.9 . 1 42 VAL 5 16 35 10 28.6 -0.3 . 1 43 MET 6 11 24 6 25.0 -0.5 . 1 44 ARG 7 20 41 12 29.3 -0.3 . 1 45 LEU 7 21 44 11 25.0 -0.5 . 1 46 LEU 7 20 38 11 28.9 -0.3 . 1 47 GLU 5 19 23 14 60.9 1.9 >sigma 1 48 LEU 7 27 42 18 42.9 0.7 . 1 49 LYS 7 24 51 16 31.4 -0.1 . 1 50 GLN 7 10 17 7 41.2 0.5 . 1 51 ARG 7 11 20 8 40.0 0.5 . 1 52 PRO 5 22 36 13 36.1 0.2 . 1 53 VAL 5 23 37 15 40.5 0.5 . 1 54 ASP 4 19 29 11 37.9 0.3 . 1 55 LYS 7 11 22 5 22.7 -0.7 . 1 56 GLY 3 15 14 9 64.3 2.1 >sigma 1 57 LEU 7 16 42 11 26.2 -0.5 . 1 58 ILE 6 23 39 13 33.3 0.0 . 1 59 LEU 7 40 47 18 38.3 0.3 . 1 60 ILE 6 42 54 18 33.3 0.0 . 1 61 ALA 3 40 41 24 58.5 1.7 >sigma 1 62 ALA 3 34 30 19 63.3 2.0 >sigma 1 63 ASN 6 17 29 5 17.2 -1.1 >sigma 1 64 TYR 6 16 28 6 21.4 -0.8 . 1 65 GLU 5 14 21 8 38.1 0.3 . 1 66 GLN 7 25 51 16 31.4 -0.1 . 1 67 LEU 7 32 45 11 24.4 -0.6 . 1 68 LYS 7 10 27 5 18.5 -1.0 . 1 69 PRO 5 12 23 9 39.1 0.4 . 1 70 TYR 6 14 32 11 34.4 0.1 . 1 71 ILE 6 26 41 13 31.7 -0.1 . 1 72 ASP 4 12 17 7 41.2 0.5 . 1 73 ASP 4 9 13 5 38.5 0.4 . 1 74 THR 4 15 22 11 50.0 1.1 >sigma 1 75 MET 6 13 24 8 33.3 0.0 . 1 76 LEU 7 17 42 13 31.0 -0.1 . 1 77 THR 4 18 24 11 45.8 0.9 . 1 78 ASP 4 11 11 5 45.5 0.8 . 1 79 VAL 5 13 23 9 39.1 0.4 . 1 80 GLN 7 27 43 18 41.9 0.6 . 1 81 ARG 7 32 49 14 28.6 -0.3 . 1 82 GLU 5 27 25 12 48.0 1.0 >sigma 1 83 THR 4 32 28 17 60.7 1.9 >sigma 1 84 ILE 6 29 32 13 40.6 0.5 . 1 85 PHE 7 16 21 12 57.1 1.6 >sigma 1 86 SER 4 14 15 7 46.7 0.9 . 1 87 ARG 7 11 17 6 35.3 0.1 . 1 88 TRP 10 3 16 0 0.0 -2.2 >sigma 1 89 PRO 5 9 18 6 33.3 0.0 . 1 90 GLY 3 3 12 2 16.7 -1.1 >sigma 1 91 PRO 5 3 15 2 13.3 -1.3 >sigma 1 92 VAL 5 13 32 7 21.9 -0.8 . 1 93 THR 4 30 40 18 45.0 0.8 . 1 94 PHE 7 20 40 10 25.0 -0.5 . 1 95 VAL 5 27 44 14 31.8 -0.1 . 1 96 PHE 7 18 35 5 14.3 -1.3 >sigma 1 97 PRO 5 3 21 0 0.0 -2.2 >sigma 1 98 ALA 3 18 18 8 44.4 0.8 . 1 99 PRO 5 5 12 2 16.7 -1.1 >sigma 1 100 ALA 3 3 8 2 25.0 -0.5 . 1 101 THR 4 2 9 2 22.2 -0.7 . 1 102 THR 4 5 9 4 44.4 0.8 . 1 103 PRO 5 6 20 5 25.0 -0.5 . 1 104 ARG 7 15 23 9 39.1 0.4 . 1 105 TRP 10 11 23 7 30.4 -0.2 . 1 106 LEU 7 16 37 13 35.1 0.1 . 1 107 THR 4 22 29 12 41.4 0.6 . 1 108 GLY 3 14 17 9 52.9 1.3 >sigma 1 109 ARG 7 10 26 7 26.9 -0.4 . 1 110 PHE 7 10 18 7 38.9 0.4 . 1 111 ASP 4 7 9 4 44.4 0.8 . 1 112 SER 4 26 21 12 57.1 1.6 >sigma 1 113 LEU 7 17 31 7 22.6 -0.7 . 1 114 ALA 3 17 30 8 26.7 -0.4 . 1 115 VAL 5 36 45 23 51.1 1.2 >sigma 1 116 ARG 7 15 40 10 25.0 -0.5 . 1 117 VAL 5 23 36 13 36.1 0.2 . 1 118 THR 4 23 32 17 53.1 1.3 >sigma 1 119 ASP 4 15 15 11 73.3 2.7 >sigma 1 120 HIS 6 7 12 3 25.0 -0.5 . 1 121 PRO 5 22 32 15 46.9 0.9 . 1 122 LEU 7 9 31 3 9.7 -1.6 >sigma 1 123 VAL 5 48 55 26 47.3 1.0 . 1 124 VAL 5 33 41 19 46.3 0.9 . 1 125 ALA 3 16 26 7 26.9 -0.4 . 1 126 LEU 7 14 55 5 9.1 -1.6 >sigma 1 127 CYS 4 37 29 18 62.1 1.9 >sigma 1 128 GLN 7 25 33 16 48.5 1.0 >sigma 1 129 ALA 3 18 32 14 43.8 0.7 . 1 130 TYR 6 11 39 9 23.1 -0.7 . 1 131 GLY 3 6 13 5 38.5 0.4 . 1 132 LYS 7 8 27 7 25.9 -0.5 . 1 133 PRO 5 21 43 15 34.9 0.1 . 1 134 LEU 7 24 58 13 22.4 -0.7 . 1 135 VAL 5 39 49 22 44.9 0.8 . 1 136 SER 4 27 21 9 42.9 0.7 . 1 137 THR 4 13 27 6 22.2 -0.7 . 1 138 SER 4 5 14 1 7.1 -1.7 >sigma 1 139 ALA 3 9 24 3 12.5 -1.4 >sigma 1 140 ASN 6 14 17 6 35.3 0.1 . 1 141 LEU 7 10 35 6 17.1 -1.1 >sigma 1 142 SER 4 10 19 7 36.8 0.3 . 1 143 GLY 3 6 11 4 36.4 0.2 . 1 144 LEU 7 8 29 3 10.3 -1.5 >sigma 1 145 PRO 5 0 8 0 0.0 -2.2 >sigma 1 146 PRO 5 7 16 5 31.3 -0.1 . 1 147 CYS 4 12 19 7 36.8 0.3 . 1 148 ARG 7 9 24 6 25.0 -0.5 . 1 149 THR 4 24 28 12 42.9 0.7 . 1 150 VAL 5 27 43 13 30.2 -0.2 . 1 151 ASP 4 12 19 8 42.1 0.6 . 1 152 GLU 5 21 37 16 43.2 0.7 . 1 153 VAL 5 42 48 22 45.8 0.9 . 1 154 ARG 7 20 45 15 33.3 0.0 . 1 155 ALA 3 9 17 6 35.3 0.1 . 1 156 GLN 7 11 20 5 25.0 -0.5 . 1 157 PHE 7 12 21 8 38.1 0.3 . 1 158 GLY 3 11 16 6 37.5 0.3 . 1 159 ALA 3 16 35 12 34.3 0.1 . 1 160 ALA 3 8 23 6 26.1 -0.5 . 1 161 PHE 7 11 20 9 45.0 0.8 . 1 162 PRO 5 9 26 7 26.9 -0.4 . 1 163 VAL 5 30 53 23 43.4 0.7 . 1 164 VAL 5 12 35 8 22.9 -0.7 . 1 165 PRO 5 14 26 10 38.5 0.4 . 1 166 GLY 3 9 7 3 42.9 0.7 . 1 167 GLU 5 11 10 5 50.0 1.1 >sigma 1 168 THR 4 11 11 5 45.5 0.8 . 1 169 GLY 3 3 6 3 50.0 1.1 >sigma 1 170 GLY 3 8 8 2 25.0 -0.5 . 1 171 ARG 7 5 8 0 0.0 -2.2 >sigma 1 172 LEU 7 3 10 2 20.0 -0.9 . 1 173 ASN 6 2 10 2 20.0 -0.9 . 1 174 PRO 5 0 8 0 0.0 -2.2 >sigma 1 175 SER 4 4 10 3 30.0 -0.2 . 1 176 GLU 5 8 15 5 33.3 0.0 . 1 177 ILE 6 12 33 7 21.2 -0.8 . 1 178 ARG 7 11 28 5 17.9 -1.0 >sigma 1 179 ASP 4 12 21 8 38.1 0.3 . 1 180 ALA 3 23 32 13 40.6 0.5 . 1 181 LEU 7 18 29 9 31.0 -0.1 . 1 182 THR 4 25 20 13 65.0 2.1 >sigma 1 183 GLY 3 13 16 7 43.8 0.7 . 1 184 GLU 5 14 14 8 57.1 1.6 >sigma 1 185 LEU 7 14 25 10 40.0 0.5 . 1 186 PHE 7 7 10 5 50.0 1.1 >sigma 1 187 ARG 7 12 23 10 43.5 0.7 . 1 188 GLN 7 5 11 5 45.5 0.8 . 1 189 GLY 3 3 7 3 42.9 0.7 . stop_ save_
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