NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
406667 | 1xpn | 6343 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1xpn save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 170 _NOE_completeness_stats.Total_atom_count 2546 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 881 _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 53.4 _NOE_completeness_stats.Constraint_unexpanded_count 1713 _NOE_completeness_stats.Constraint_count 1713 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1803 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 78 _NOE_completeness_stats.Constraint_intraresidue_count 323 _NOE_completeness_stats.Constraint_surplus_count 46 _NOE_completeness_stats.Constraint_observed_count 1266 _NOE_completeness_stats.Constraint_expected_count 1758 _NOE_completeness_stats.Constraint_matched_count 939 _NOE_completeness_stats.Constraint_unmatched_count 327 _NOE_completeness_stats.Constraint_exp_nonobs_count 819 _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 486 606 341 56.3 0.6 . medium-range 185 290 127 43.8 -1.0 >sigma long-range 595 862 471 54.6 0.4 . 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 19 16 0 0 0 0 3 0 13 0 . 0 84.2 84.2 shell 2.00 2.50 179 147 0 25 0 63 9 1 49 0 . 0 82.1 82.3 shell 2.50 3.00 282 198 0 1 1 30 3 1 161 0 . 1 70.2 75.2 shell 3.00 3.50 478 279 0 0 0 11 7 1 260 0 . 0 58.4 66.8 shell 3.50 4.00 800 299 0 0 0 0 1 0 296 0 . 2 37.4 53.4 shell 4.00 4.50 1232 215 0 0 0 0 0 0 215 0 . 0 17.5 38.6 shell 4.50 5.00 1779 101 0 0 0 0 0 0 101 0 . 0 5.7 26.3 shell 5.00 5.50 1973 10 0 0 0 0 0 0 10 0 . 0 0.5 18.8 shell 5.50 6.00 2482 1 0 0 0 0 0 0 1 0 . 0 0.0 13.7 shell 6.00 6.50 2766 0 0 0 0 0 0 0 0 0 . 0 0.0 10.6 shell 6.50 7.00 2978 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5 shell 7.00 7.50 3284 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 shell 7.50 8.00 3418 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 8.00 8.50 3781 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0 shell 8.50 9.00 3928 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 sums . . 29379 1266 0 26 1 104 23 3 1,106 0 . 3 . . 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 -1.9 >sigma 1 2 SER 4 0 6 0 0.0 -1.9 >sigma 1 3 SER 4 0 8 0 0.0 -1.9 >sigma 1 4 HIS 6 0 8 0 0.0 -1.9 >sigma 1 5 HIS 6 0 8 0 0.0 -1.9 >sigma 1 6 HIS 6 0 7 0 0.0 -1.9 >sigma 1 7 HIS 6 0 7 0 0.0 -1.9 >sigma 1 8 HIS 6 0 8 0 0.0 -1.9 >sigma 1 9 HIS 6 0 7 0 0.0 -1.9 >sigma 1 10 SER 4 0 7 0 0.0 -1.9 >sigma 1 11 SER 4 0 7 0 0.0 -1.9 >sigma 1 12 GLY 3 0 6 0 0.0 -1.9 >sigma 1 13 LEU 7 0 7 0 0.0 -1.9 >sigma 1 14 VAL 5 0 10 0 0.0 -1.9 >sigma 1 15 PRO 5 0 10 0 0.0 -1.9 >sigma 1 16 ARG 7 0 9 0 0.0 -1.9 >sigma 1 17 GLY 3 0 8 0 0.0 -1.9 >sigma 1 18 SER 4 0 7 0 0.0 -1.9 >sigma 1 19 HIS 6 0 8 0 0.0 -1.9 >sigma 1 20 MET 6 0 9 0 0.0 -1.9 >sigma 1 21 ALA 3 0 8 0 0.0 -1.9 >sigma 1 22 SER 4 0 7 0 0.0 -1.9 >sigma 1 23 ASN 6 0 9 0 0.0 -1.9 >sigma 1 24 PRO 5 0 8 0 0.0 -1.9 >sigma 1 25 ASN 6 0 7 0 0.0 -1.9 >sigma 1 26 ASP 4 4 8 4 50.0 0.0 . 1 27 LEU 7 27 28 22 78.6 1.1 >sigma 1 28 PRO 5 11 15 10 66.7 0.6 . 1 29 ASP 4 5 6 4 66.7 0.6 . 1 30 PHE 7 5 8 4 50.0 0.0 . 1 31 PRO 5 2 9 2 22.2 -1.0 >sigma 1 32 GLU 5 5 12 5 41.7 -0.3 . 1 33 HIS 6 1 12 0 0.0 -1.9 >sigma 1 34 GLU 5 7 20 5 25.0 -0.9 . 1 35 TYR 6 23 40 16 40.0 -0.4 . 1 36 ALA 3 7 14 6 42.9 -0.3 . 1 37 ALA 3 6 12 6 50.0 0.0 . 1 38 THR 4 12 15 11 73.3 0.9 . 1 39 GLN 7 8 8 7 87.5 1.4 >sigma 1 40 GLN 7 11 9 8 88.9 1.5 >sigma 1 41 VAL 5 11 9 7 77.8 1.0 >sigma 1 42 GLY 3 11 17 7 41.2 -0.3 . 1 43 GLY 3 8 10 6 60.0 0.4 . 1 44 GLY 3 9 19 7 36.8 -0.5 . 1 45 VAL 5 31 33 23 69.7 0.7 . 1 46 ILE 6 41 63 30 47.6 -0.1 . 1 47 ASN 6 17 19 13 68.4 0.7 . 1 48 GLY 3 14 17 11 64.7 0.6 . 1 49 ASP 4 19 18 14 77.8 1.0 >sigma 1 50 LEU 7 34 65 27 41.5 -0.3 . 1 51 TYR 6 35 48 26 54.2 0.2 . 1 52 LEU 7 38 50 31 62.0 0.5 . 1 53 THR 4 22 16 13 81.3 1.2 >sigma 1 54 SER 4 20 25 18 72.0 0.8 . 1 55 ALA 3 7 11 6 54.5 0.2 . 1 56 SER 4 3 12 3 25.0 -0.9 . 1 57 GLY 3 8 10 5 50.0 0.0 . 1 58 ALA 3 13 16 9 56.3 0.2 . 1 59 ILE 6 35 29 25 86.2 1.4 >sigma 1 60 GLN 7 17 15 7 46.7 -0.1 . 1 61 LYS 7 24 34 15 44.1 -0.2 . 1 62 GLY 3 13 17 10 58.8 0.3 . 1 63 THR 4 16 11 8 72.7 0.9 . 1 64 ASN 6 12 8 7 87.5 1.4 >sigma 1 65 THR 4 22 27 17 63.0 0.5 . 1 66 LYS 7 14 17 8 47.1 -0.1 . 1 67 VAL 5 47 52 35 67.3 0.7 . 1 68 ALA 3 19 20 13 65.0 0.6 . 1 69 LEU 7 44 52 34 65.4 0.6 . 1 70 GLU 5 15 30 12 40.0 -0.4 . 1 71 PRO 5 21 32 18 56.3 0.2 . 1 72 ALA 3 17 18 16 88.9 1.5 >sigma 1 73 THR 4 14 26 11 42.3 -0.3 . 1 74 SER 4 0 12 0 0.0 -1.9 >sigma 1 75 TYR 6 9 33 6 18.2 -1.2 >sigma 1 76 MET 6 19 30 13 43.3 -0.2 . 1 77 LYS 7 5 18 5 27.8 -0.8 . 1 78 ALA 3 10 19 10 52.6 0.1 . 1 79 TYR 6 38 46 32 69.6 0.7 . 1 80 TYR 6 9 27 7 25.9 -0.9 . 1 81 ALA 3 7 13 6 46.2 -0.1 . 1 82 LYS 7 18 20 13 65.0 0.6 . 1 83 PHE 7 27 37 19 51.4 0.1 . 1 84 GLY 3 4 15 4 26.7 -0.9 . 1 85 ASN 6 8 14 6 42.9 -0.3 . 1 86 LEU 7 34 43 19 44.2 -0.2 . 1 87 ASP 4 22 21 15 71.4 0.8 . 1 88 ALA 3 23 25 19 76.0 1.0 . 1 89 ALA 3 14 15 10 66.7 0.6 . 1 90 LYS 7 17 31 10 32.3 -0.7 . 1 91 ARG 7 24 20 12 60.0 0.4 . 1 92 ASP 4 16 14 8 57.1 0.3 . 1 93 PRO 5 6 8 3 37.5 -0.5 . 1 94 ASP 4 10 13 7 53.8 0.2 . 1 95 VAL 5 20 18 11 61.1 0.4 . 1 96 GLN 7 10 7 7 100.0 1.9 >sigma 1 97 PRO 5 18 18 15 83.3 1.3 >sigma 1 98 PRO 5 21 22 17 77.3 1.0 >sigma 1 99 VAL 5 8 7 6 85.7 1.3 >sigma 1 100 LEU 7 26 32 23 71.9 0.8 . 1 101 ASP 4 7 16 6 37.5 -0.5 . 1 102 PRO 5 7 11 7 63.6 0.5 . 1 103 ARG 7 8 23 6 26.1 -0.9 . 1 104 ARG 7 21 42 15 35.7 -0.5 . 1 105 ALA 3 12 14 10 71.4 0.8 . 1 106 THR 4 8 13 7 53.8 0.2 . 1 107 TYR 6 14 34 11 32.4 -0.6 . 1 108 VAL 5 23 39 19 48.7 -0.0 . 1 109 ARG 7 19 27 14 51.9 0.1 . 1 110 GLU 5 21 21 12 57.1 0.3 . 1 111 ALA 3 22 21 15 71.4 0.8 . 1 112 THR 4 10 12 7 58.3 0.3 . 1 113 THR 4 20 35 14 40.0 -0.4 . 1 114 ASP 4 10 9 5 55.6 0.2 . 1 115 GLN 7 11 13 7 53.8 0.2 . 1 116 ASN 6 7 14 5 35.7 -0.5 . 1 117 GLY 3 7 20 4 20.0 -1.1 >sigma 1 118 ARG 7 11 22 9 40.9 -0.3 . 1 119 PHE 7 21 65 18 27.7 -0.8 . 1 120 ASP 4 10 13 9 69.2 0.7 . 1 121 PHE 7 36 51 29 56.9 0.3 . 1 122 ASP 4 20 20 18 90.0 1.5 >sigma 1 123 HIS 6 11 10 7 70.0 0.8 . 1 124 ILE 6 42 51 31 60.8 0.4 . 1 125 PRO 5 10 17 8 47.1 -0.1 . 1 126 ASN 6 11 11 7 63.6 0.5 . 1 127 GLY 3 10 11 9 81.8 1.2 >sigma 1 128 THR 4 12 18 12 66.7 0.6 . 1 129 TYR 6 45 49 34 69.4 0.7 . 1 130 TYR 6 31 40 25 62.5 0.5 . 1 131 ILE 6 36 58 31 53.4 0.1 . 1 132 SER 4 17 18 13 72.2 0.8 . 1 133 SER 4 25 25 21 84.0 1.3 >sigma 1 134 GLU 5 17 15 13 86.7 1.4 >sigma 1 135 LEU 7 32 51 29 56.9 0.3 . 1 136 THR 4 20 20 14 70.0 0.8 . 1 137 TRP 10 39 48 30 62.5 0.5 . 1 138 SER 4 19 15 13 86.7 1.4 >sigma 1 139 ALA 3 21 22 16 72.7 0.9 . 1 140 GLN 7 15 12 7 58.3 0.3 . 1 141 SER 4 17 16 9 56.3 0.2 . 1 142 ASP 4 6 7 6 85.7 1.3 >sigma 1 143 GLY 3 6 7 5 71.4 0.8 . 1 144 LYS 7 10 11 7 63.6 0.5 . 1 145 THR 4 19 19 13 68.4 0.7 . 1 146 ILE 6 23 32 19 59.4 0.4 . 1 147 THR 4 19 16 13 81.3 1.2 >sigma 1 148 GLU 5 23 26 17 65.4 0.6 . 1 149 GLY 3 15 14 10 71.4 0.8 . 1 150 GLY 3 14 18 13 72.2 0.8 . 1 151 THR 4 16 20 13 65.0 0.6 . 1 152 VAL 5 30 35 21 60.0 0.4 . 1 153 THR 4 23 30 18 60.0 0.4 . 1 154 LYS 7 33 38 25 65.8 0.6 . 1 155 LEU 7 24 23 16 69.6 0.7 . 1 156 VAL 5 25 38 12 31.6 -0.7 . 1 157 THR 4 11 13 6 46.2 -0.1 . 1 158 VAL 5 35 44 26 59.1 0.4 . 1 159 SER 4 10 9 6 66.7 0.6 . 1 160 GLY 3 8 8 5 62.5 0.5 . 1 161 SER 4 8 12 5 41.7 -0.3 . 1 162 GLN 7 9 10 7 70.0 0.8 . 1 163 PRO 5 14 17 12 70.6 0.8 . 1 164 GLN 7 24 27 19 70.4 0.8 . 1 165 LYS 7 16 18 10 55.6 0.2 . 1 166 VAL 5 28 37 21 56.8 0.3 . 1 167 LEU 7 25 27 17 63.0 0.5 . 1 168 LEU 7 38 58 31 53.4 0.1 . 1 169 THR 4 28 25 18 72.0 0.8 . 1 170 ARG 7 9 7 6 85.7 1.3 >sigma stop_ save_
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