NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
388556 | 1n4c | 4716 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1n4c save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 182 _NOE_completeness_stats.Total_atom_count 2878 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1021 _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 40.9 _NOE_completeness_stats.Constraint_unexpanded_count 2340 _NOE_completeness_stats.Constraint_count 2659 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1826 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 11 _NOE_completeness_stats.Constraint_intraresidue_count 610 _NOE_completeness_stats.Constraint_surplus_count 160 _NOE_completeness_stats.Constraint_observed_count 1878 _NOE_completeness_stats.Constraint_expected_count 1752 _NOE_completeness_stats.Constraint_matched_count 717 _NOE_completeness_stats.Constraint_unmatched_count 1161 _NOE_completeness_stats.Constraint_exp_nonobs_count 1035 _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 675 757 370 48.9 1.0 >sigma medium-range 699 513 186 36.3 -0.4 . long-range 504 482 161 33.4 -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 5 2 0 0 2 0 0 0 0 0 . 0 40.0 40.0 shell 2.00 2.50 153 85 0 14 34 31 6 0 0 0 . 0 55.6 55.1 shell 2.50 3.00 367 179 0 6 24 87 49 12 1 0 . 0 48.8 50.7 shell 3.00 3.50 463 205 0 1 18 54 73 37 16 4 . 2 44.3 47.7 shell 3.50 4.00 764 246 0 2 4 43 68 66 29 24 . 10 32.2 40.9 shell 4.00 4.50 1155 325 0 1 6 17 54 66 86 54 . 41 28.1 35.8 shell 4.50 5.00 1711 243 0 0 5 10 23 58 41 40 . 66 14.2 27.8 shell 5.00 5.50 2188 185 0 0 1 7 11 16 29 40 . 81 8.5 21.6 shell 5.50 6.00 2641 145 0 0 1 5 5 9 10 28 . 87 5.5 17.1 shell 6.00 6.50 2765 100 0 0 0 2 1 0 2 10 . 85 3.6 14.0 shell 6.50 7.00 3090 58 0 0 0 0 5 3 2 5 . 43 1.9 11.6 shell 7.00 7.50 3327 28 0 0 1 3 1 2 1 3 . 17 0.8 9.7 shell 7.50 8.00 3607 28 0 0 1 0 1 2 2 0 . 22 0.8 8.2 shell 8.00 8.50 3774 17 0 0 2 0 2 0 1 3 . 9 0.5 7.1 shell 8.50 9.00 4153 13 0 0 1 2 0 2 0 2 . 6 0.3 6.2 sums . . 30163 1859 0 24 100 261 299 273 220 213 . 469 . . 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 -1.4 >sigma 1 2 PRO 5 0 4 0 0.0 -1.4 >sigma 1 3 LEU 7 0 6 0 0.0 -1.4 >sigma 1 4 GLY 3 0 7 0 0.0 -1.4 >sigma 1 5 SER 4 0 7 0 0.0 -1.4 >sigma 1 6 PRO 5 0 7 0 0.0 -1.4 >sigma 1 7 GLU 5 0 8 0 0.0 -1.4 >sigma 1 8 PHE 7 0 9 0 0.0 -1.4 >sigma 1 9 SER 4 0 8 0 0.0 -1.4 >sigma 1 10 MET 6 0 9 0 0.0 -1.4 >sigma 1 11 PRO 5 0 8 0 0.0 -1.4 >sigma 1 12 HIS 6 0 6 0 0.0 -1.4 >sigma 1 13 SER 4 0 8 0 0.0 -1.4 >sigma 1 14 SER 4 0 7 0 0.0 -1.4 >sigma 1 15 PRO 5 0 7 0 0.0 -1.4 >sigma 1 16 GLN 7 0 8 0 0.0 -1.4 >sigma 1 17 ASN 6 0 9 0 0.0 -1.4 >sigma 1 18 ARG 7 0 9 0 0.0 -1.4 >sigma 1 19 PRO 5 0 9 0 0.0 -1.4 >sigma 1 20 ASN 6 0 8 0 0.0 -1.4 >sigma 1 21 TYR 6 0 9 0 0.0 -1.4 >sigma 1 22 ASN 6 0 9 0 0.0 -1.4 >sigma 1 23 VAL 5 0 8 0 0.0 -1.4 >sigma 1 24 SER 4 0 7 0 0.0 -1.4 >sigma 1 25 PHE 7 0 8 0 0.0 -1.4 >sigma 1 26 SER 4 0 9 0 0.0 -1.4 >sigma 1 27 SER 4 0 8 0 0.0 -1.4 >sigma 1 28 MET 6 0 8 0 0.0 -1.4 >sigma 1 29 PRO 5 0 10 0 0.0 -1.4 >sigma 1 30 GLY 3 0 7 0 0.0 -1.4 >sigma 1 31 GLY 3 0 6 0 0.0 -1.4 >sigma 1 32 GLN 7 0 8 0 0.0 -1.4 >sigma 1 33 ASN 6 0 9 0 0.0 -1.4 >sigma 1 34 GLU 5 0 9 0 0.0 -1.4 >sigma 1 35 ARG 7 0 10 0 0.0 -1.4 >sigma 1 36 GLY 3 0 8 0 0.0 -1.4 >sigma 1 37 LYS 7 0 7 0 0.0 -1.4 >sigma 1 38 ALA 3 0 7 0 0.0 -1.4 >sigma 1 39 ALA 3 0 6 0 0.0 -1.4 >sigma 1 40 ALA 3 0 6 0 0.0 -1.4 >sigma 1 41 ASN 6 0 7 0 0.0 -1.4 >sigma 1 42 LEU 7 0 8 0 0.0 -1.4 >sigma 1 43 GLU 5 0 9 0 0.0 -1.4 >sigma 1 44 GLY 3 0 8 0 0.0 -1.4 >sigma 1 45 LYS 7 0 8 0 0.0 -1.4 >sigma 1 46 GLN 7 0 8 0 0.0 -1.4 >sigma 1 47 LYS 7 4 7 1 14.3 -0.9 . 1 48 ALA 3 11 8 3 37.5 -0.1 . 1 49 ALA 3 8 8 5 62.5 0.8 . 1 50 ASP 4 7 6 5 83.3 1.5 >sigma 1 51 PHE 7 20 4 4 100.0 2.1 >sigma 1 52 GLU 5 12 6 4 66.7 0.9 . 1 53 ASP 4 16 5 4 80.0 1.4 >sigma 1 54 LEU 7 18 9 5 55.6 0.6 . 1 55 LEU 7 17 6 5 83.3 1.5 >sigma 1 56 SER 4 12 6 4 66.7 0.9 . 1 57 GLY 3 19 5 4 80.0 1.4 >sigma 1 58 GLN 7 11 5 4 80.0 1.4 >sigma 1 59 GLY 3 9 5 4 80.0 1.4 >sigma 1 60 PHE 7 9 5 4 80.0 1.4 >sigma 1 61 ASN 6 8 8 6 75.0 1.2 >sigma 1 62 ALA 3 8 9 7 77.8 1.3 >sigma 1 63 HIS 6 10 4 4 100.0 2.1 >sigma 1 64 LYS 7 10 3 3 100.0 2.1 >sigma 1 65 ASP 4 15 3 3 100.0 2.1 >sigma 1 66 LYS 7 6 5 2 40.0 0.0 . 1 67 LYS 7 11 6 3 50.0 0.4 . 1 68 GLY 3 18 4 4 100.0 2.1 >sigma 1 69 PRO 5 9 7 4 57.1 0.6 . 1 70 ARG 7 14 6 4 66.7 0.9 . 1 71 THR 4 27 15 6 40.0 0.0 . 1 72 ILE 6 27 12 9 75.0 1.2 >sigma 1 73 ALA 3 21 17 11 64.7 0.9 . 1 74 GLU 5 25 18 9 50.0 0.4 . 1 75 MET 6 18 15 7 46.7 0.2 . 1 76 ARG 7 17 19 5 26.3 -0.5 . 1 77 LYS 7 14 19 8 42.1 0.1 . 1 78 GLU 5 12 15 7 46.7 0.2 . 1 79 GLU 5 10 19 3 15.8 -0.8 . 1 80 MET 6 12 21 7 33.3 -0.2 . 1 81 ALA 3 22 12 8 66.7 0.9 . 1 82 LYS 7 16 14 9 64.3 0.9 . 1 83 GLU 5 16 12 7 58.3 0.6 . 1 84 MET 6 28 17 8 47.1 0.3 . 1 85 ASP 4 22 18 7 38.9 -0.0 . 1 86 PRO 5 12 10 6 60.0 0.7 . 1 87 GLU 5 15 16 10 62.5 0.8 . 1 88 LYS 7 24 53 12 22.6 -0.6 . 1 89 LEU 7 35 30 11 36.7 -0.1 . 1 90 LYS 7 14 23 6 26.1 -0.5 . 1 91 ILE 6 51 67 25 37.3 -0.1 . 1 92 LEU 7 32 37 10 27.0 -0.4 . 1 93 GLU 5 14 20 7 35.0 -0.2 . 1 94 TRP 10 92 61 42 68.9 1.0 >sigma 1 95 ILE 6 38 47 22 46.8 0.3 . 1 96 GLU 5 19 14 8 57.1 0.6 . 1 97 GLY 3 15 11 9 81.8 1.5 >sigma 1 98 LYS 7 14 32 7 21.9 -0.6 . 1 99 GLU 5 10 17 5 29.4 -0.3 . 1 100 ARG 7 11 19 5 26.3 -0.5 . 1 101 ASN 6 32 34 12 35.3 -0.1 . 1 102 ILE 6 52 72 25 34.7 -0.2 . 1 103 ARG 7 41 48 17 35.4 -0.1 . 1 104 ALA 3 38 29 13 44.8 0.2 . 1 105 LEU 7 58 61 28 45.9 0.2 . 1 106 LEU 7 44 66 22 33.3 -0.2 . 1 107 SER 4 29 32 10 31.3 -0.3 . 1 108 THR 4 37 26 11 42.3 0.1 . 1 109 MET 6 66 45 21 46.7 0.2 . 1 110 HIS 6 56 31 19 61.3 0.7 . 1 111 THR 4 29 10 8 80.0 1.4 >sigma 1 112 VAL 5 61 41 21 51.2 0.4 . 1 113 LEU 7 61 45 20 44.4 0.2 . 1 114 TRP 10 91 44 25 56.8 0.6 . 1 115 ALA 3 31 5 4 80.0 1.4 >sigma 1 116 GLY 3 20 8 7 87.5 1.7 >sigma 1 117 GLU 5 33 25 9 36.0 -0.1 . 1 118 THR 4 23 8 7 87.5 1.7 >sigma 1 119 LYS 7 20 10 7 70.0 1.0 >sigma 1 120 TRP 10 69 53 32 60.4 0.7 . 1 121 LYS 7 12 5 4 80.0 1.4 >sigma 1 122 PRO 5 18 23 8 34.8 -0.2 . 1 123 VAL 5 48 33 12 36.4 -0.1 . 1 124 GLY 3 27 10 7 70.0 1.0 >sigma 1 125 MET 6 36 21 11 52.4 0.4 . 1 126 ALA 3 28 15 12 80.0 1.4 >sigma 1 127 ASP 4 24 18 7 38.9 -0.0 . 1 128 LEU 7 36 48 14 29.2 -0.4 . 1 129 VAL 5 39 20 12 60.0 0.7 . 1 130 THR 4 34 20 14 70.0 1.0 >sigma 1 131 PRO 5 20 16 12 75.0 1.2 >sigma 1 132 GLU 5 22 15 9 60.0 0.7 . 1 133 GLN 7 27 30 12 40.0 0.0 . 1 134 VAL 5 44 52 23 44.2 0.2 . 1 135 LYS 7 21 31 12 38.7 -0.0 . 1 136 LYS 7 23 19 6 31.6 -0.3 . 1 137 VAL 5 34 44 12 27.3 -0.4 . 1 138 TYR 6 63 50 27 54.0 0.5 . 1 139 ARG 7 22 16 9 56.3 0.6 . 1 140 LYS 7 28 27 12 44.4 0.2 . 1 141 ALA 3 40 37 20 54.1 0.5 . 1 142 VAL 5 61 29 17 58.6 0.7 . 1 143 LEU 7 32 27 13 48.1 0.3 . 1 144 VAL 5 46 39 17 43.6 0.1 . 1 145 VAL 5 58 49 21 42.9 0.1 . 1 146 HIS 6 28 27 8 29.6 -0.3 . 1 147 PRO 5 5 16 3 18.8 -0.7 . 1 148 ASP 4 11 15 5 33.3 -0.2 . 1 149 LYS 7 16 17 6 35.3 -0.1 . 1 150 ALA 3 31 25 15 60.0 0.7 . 1 151 THR 4 13 16 8 50.0 0.4 . 1 152 GLY 3 13 9 7 77.8 1.3 >sigma 1 153 GLN 7 24 32 11 34.4 -0.2 . 1 154 PRO 5 14 10 7 70.0 1.0 >sigma 1 155 TYR 6 47 45 21 46.7 0.2 . 1 156 GLU 5 39 25 13 52.0 0.4 . 1 157 GLN 7 23 23 9 39.1 -0.0 . 1 158 TYR 6 51 50 15 30.0 -0.3 . 1 159 ALA 3 27 32 12 37.5 -0.1 . 1 160 LYS 7 24 20 9 45.0 0.2 . 1 161 MET 6 26 37 10 27.0 -0.4 . 1 162 ILE 6 46 60 21 35.0 -0.2 . 1 163 PHE 7 46 40 22 55.0 0.5 . 1 164 MET 6 27 19 11 57.9 0.6 . 1 165 GLU 5 21 30 10 33.3 -0.2 . 1 166 LEU 7 45 58 19 32.8 -0.2 . 1 167 ASN 6 33 17 15 88.2 1.7 >sigma 1 168 ASP 4 20 15 12 80.0 1.4 >sigma 1 169 ALA 3 26 28 14 50.0 0.4 . 1 170 TRP 10 75 58 22 37.9 -0.1 . 1 171 SER 4 25 14 9 64.3 0.9 . 1 172 GLU 5 32 25 11 44.0 0.2 . 1 173 PHE 7 62 51 24 47.1 0.3 . 1 174 GLU 5 42 24 14 58.3 0.6 . 1 175 ASN 6 27 14 8 57.1 0.6 . 1 176 GLN 7 22 22 8 36.4 -0.1 . 1 177 GLY 3 17 12 5 41.7 0.1 . 1 178 GLN 7 28 12 5 41.7 0.1 . 1 179 LYS 7 12 10 3 30.0 -0.3 . 1 180 PRO 5 11 7 3 42.9 0.1 . 1 181 LEU 7 25 6 3 50.0 0.4 . 1 182 TYR 6 23 3 3 100.0 2.1 >sigma stop_ save_
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