NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
531046 | 2l9c | 16840 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l9c save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 176 _NOE_completeness_stats.Total_atom_count 2822 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 979 _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 50.4 _NOE_completeness_stats.Constraint_unexpanded_count 3069 _NOE_completeness_stats.Constraint_count 3069 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2479 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 742 _NOE_completeness_stats.Constraint_surplus_count 195 _NOE_completeness_stats.Constraint_observed_count 2132 _NOE_completeness_stats.Constraint_expected_count 2316 _NOE_completeness_stats.Constraint_matched_count 1168 _NOE_completeness_stats.Constraint_unmatched_count 964 _NOE_completeness_stats.Constraint_exp_nonobs_count 1148 _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 715 749 415 55.4 1.0 . medium-range 336 433 199 46.0 -0.8 . long-range 1081 1134 554 48.9 -0.2 . 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 29 22 0 1 8 11 1 1 0 0 . 0 75.9 75.9 shell 2.00 2.50 312 230 0 35 100 61 27 7 0 0 . 0 73.7 73.9 shell 2.50 3.00 402 268 0 8 77 107 54 20 2 0 . 0 66.7 70.0 shell 3.00 3.50 618 279 0 1 25 97 100 47 7 2 . 0 45.1 58.7 shell 3.50 4.00 955 369 0 0 2 73 165 99 20 10 . 0 38.6 50.4 shell 4.00 4.50 1675 437 0 0 1 10 122 198 90 16 . 0 26.1 40.2 shell 4.50 5.00 2058 235 0 0 0 0 3 98 99 35 . 0 11.4 30.4 shell 5.00 5.50 2515 143 0 0 0 1 0 8 60 74 . 0 5.7 23.2 shell 5.50 6.00 3013 28 0 0 2 1 1 3 9 12 . 0 0.9 17.4 shell 6.00 6.50 3380 2 0 0 0 0 0 0 1 1 . 0 0.1 13.5 shell 6.50 7.00 3738 5 0 0 0 2 0 1 0 2 . 0 0.1 10.8 shell 7.00 7.50 4005 3 0 0 0 0 1 0 0 2 . 0 0.1 8.9 shell 7.50 8.00 4453 4 0 0 1 0 1 1 1 0 . 0 0.1 7.5 shell 8.00 8.50 4853 9 0 0 0 0 4 4 1 0 . 0 0.2 6.4 shell 8.50 9.00 5147 6 0 0 2 2 0 0 1 1 . 0 0.1 5.5 sums . . 37153 2040 0 45 218 365 479 487 291 155 . 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 4 0 0.0 -2.2 >sigma 1 2 GLY 3 0 7 0 0.0 -2.2 >sigma 1 3 SER 4 0 6 0 0.0 -2.2 >sigma 1 4 SER 4 0 6 0 0.0 -2.2 >sigma 1 5 HIS 6 0 6 0 0.0 -2.2 >sigma 1 6 HIS 6 0 6 0 0.0 -2.2 >sigma 1 7 HIS 6 0 7 0 0.0 -2.2 >sigma 1 8 HIS 6 0 7 0 0.0 -2.2 >sigma 1 9 HIS 6 0 6 0 0.0 -2.2 >sigma 1 10 HIS 6 3 8 3 37.5 -0.5 . 1 11 ILE 6 10 10 7 70.0 0.9 . 1 12 GLU 5 11 10 7 70.0 0.9 . 1 13 GLY 3 11 7 5 71.4 1.0 >sigma 1 14 ARG 7 7 8 3 37.5 -0.5 . 1 15 GLU 5 6 9 1 11.1 -1.7 >sigma 1 16 GLU 5 5 10 4 40.0 -0.4 . 1 17 ALA 3 8 7 6 85.7 1.6 >sigma 1 18 SER 4 3 5 2 40.0 -0.4 . 1 19 SER 4 0 6 0 0.0 -2.2 >sigma 1 20 MET 6 2 7 0 0.0 -2.2 >sigma 1 21 GLU 5 6 9 0 0.0 -2.2 >sigma 1 22 ARG 7 2 10 2 20.0 -1.3 >sigma 1 23 ASN 6 4 8 3 37.5 -0.5 . 1 24 PHE 7 2 8 1 12.5 -1.6 >sigma 1 25 ASN 6 19 24 10 41.7 -0.3 . 1 26 VAL 5 15 31 4 12.9 -1.6 >sigma 1 27 GLU 5 6 23 4 17.4 -1.4 >sigma 1 28 LYS 7 20 42 14 33.3 -0.7 . 1 29 ILE 6 35 52 18 34.6 -0.7 . 1 30 ASN 6 24 28 12 42.9 -0.3 . 1 31 GLY 3 16 9 9 100.0 2.3 >sigma 1 32 GLU 5 22 20 10 50.0 0.0 . 1 33 TRP 10 58 61 25 41.0 -0.4 . 1 34 TYR 6 41 37 17 45.9 -0.1 . 1 35 THR 4 29 30 14 46.7 -0.1 . 1 36 ILE 6 54 58 34 58.6 0.4 . 1 37 MET 6 47 51 34 66.7 0.8 . 1 38 LEU 7 39 52 24 46.2 -0.1 . 1 39 ALA 3 32 28 18 64.3 0.7 . 1 40 THR 4 40 44 21 47.7 -0.1 . 1 41 ASP 4 17 29 7 24.1 -1.1 >sigma 1 42 LYS 7 26 45 19 42.2 -0.3 . 1 43 ARG 7 26 29 21 72.4 1.0 >sigma 1 44 GLU 5 14 24 12 50.0 0.0 . 1 45 LYS 7 31 56 18 32.1 -0.8 . 1 46 ILE 6 47 52 23 44.2 -0.2 . 1 47 GLU 5 23 23 11 47.8 -0.1 . 1 48 GLU 5 18 17 9 52.9 0.2 . 1 49 HIS 6 10 13 5 38.5 -0.5 . 1 50 GLY 3 11 10 4 40.0 -0.4 . 1 51 SER 4 14 8 5 62.5 0.6 . 1 52 MET 6 32 36 20 55.6 0.3 . 1 53 ARG 7 29 33 15 45.5 -0.2 . 1 54 VAL 5 43 36 22 61.1 0.5 . 1 55 PHE 7 35 45 16 35.6 -0.6 . 1 56 VAL 5 34 49 24 49.0 -0.0 . 1 57 GLU 5 25 34 15 44.1 -0.2 . 1 58 TYR 6 47 55 33 60.0 0.5 . 1 59 ILE 6 50 50 25 50.0 0.0 . 1 60 HIS 6 34 28 20 71.4 1.0 >sigma 1 61 VAL 5 40 40 17 42.5 -0.3 . 1 62 LEU 7 35 38 20 52.6 0.2 . 1 63 GLU 5 18 18 11 61.1 0.5 . 1 64 ASN 6 17 20 11 55.0 0.3 . 1 65 SER 4 33 24 16 66.7 0.8 . 1 66 LEU 7 44 45 27 60.0 0.5 . 1 67 ALA 3 39 30 24 80.0 1.4 >sigma 1 68 LEU 7 53 50 28 56.0 0.3 . 1 69 LYS 7 45 59 27 45.8 -0.2 . 1 70 PHE 7 61 59 39 66.1 0.8 . 1 71 HIS 6 35 32 22 68.8 0.9 . 1 72 ILE 6 45 42 24 57.1 0.4 . 1 73 ILE 6 30 34 17 50.0 0.0 . 1 74 ILE 6 25 19 10 52.6 0.2 . 1 75 ASN 6 18 10 9 90.0 1.8 >sigma 1 76 GLU 5 14 7 7 100.0 2.3 >sigma 1 77 GLU 5 14 9 6 66.7 0.8 . 1 78 CYS 4 13 13 6 46.2 -0.1 . 1 79 SER 4 21 18 14 77.8 1.3 >sigma 1 80 GLU 5 17 24 11 45.8 -0.1 . 1 81 ILE 6 43 39 23 59.0 0.4 . 1 82 PHE 7 22 24 15 62.5 0.6 . 1 83 LEU 7 33 42 20 47.6 -0.1 . 1 84 VAL 5 28 26 17 65.4 0.7 . 1 85 ALA 3 38 30 22 73.3 1.1 >sigma 1 86 ASP 4 18 17 11 64.7 0.7 . 1 87 LYS 7 29 25 21 84.0 1.6 >sigma 1 88 THR 4 23 19 13 68.4 0.9 . 1 89 GLU 5 10 15 6 40.0 -0.4 . 1 90 LYS 7 12 20 10 50.0 0.0 . 1 91 ALA 3 11 8 7 87.5 1.7 >sigma 1 92 GLY 3 4 8 3 37.5 -0.5 . 1 93 GLU 5 17 23 12 52.2 0.1 . 1 94 TYR 6 50 41 28 68.3 0.9 . 1 95 SER 4 21 18 12 66.7 0.8 . 1 96 VAL 5 35 36 18 50.0 0.0 . 1 97 THR 4 14 11 8 72.7 1.1 >sigma 1 98 TYR 6 38 32 25 78.1 1.3 >sigma 1 99 ASP 4 14 12 7 58.3 0.4 . 1 100 GLY 3 8 7 5 71.4 1.0 >sigma 1 101 SER 4 11 8 4 50.0 0.0 . 1 102 ASN 6 34 31 20 64.5 0.7 . 1 103 THR 4 24 22 13 59.1 0.4 . 1 104 PHE 7 82 55 43 78.2 1.3 >sigma 1 105 THR 4 26 29 16 55.2 0.3 . 1 106 ILE 6 17 26 11 42.3 -0.3 . 1 107 LEU 7 13 11 6 54.5 0.2 . 1 108 LYS 7 23 28 13 46.4 -0.1 . 1 109 THR 4 23 27 10 37.0 -0.5 . 1 110 ASP 4 13 17 4 23.5 -1.2 >sigma 1 111 TYR 6 32 36 17 47.2 -0.1 . 1 112 ASP 4 6 10 2 20.0 -1.3 >sigma 1 113 ASN 6 18 20 8 40.0 -0.4 . 1 114 TYR 6 59 61 29 47.5 -0.1 . 1 115 ILE 6 19 60 10 16.7 -1.5 >sigma 1 116 MET 6 48 42 23 54.8 0.3 . 1 117 ILE 6 41 45 19 42.2 -0.3 . 1 118 HIS 6 43 28 22 78.6 1.3 >sigma 1 119 LEU 7 61 46 26 56.5 0.3 . 1 120 ILE 6 78 30 25 83.3 1.5 >sigma 1 121 ASN 6 30 24 17 70.8 1.0 . 1 122 LYS 7 32 23 17 73.9 1.1 >sigma 1 123 LYS 7 13 15 9 60.0 0.5 . 1 124 ASP 4 9 10 6 60.0 0.5 . 1 125 GLY 3 8 9 5 55.6 0.3 . 1 126 GLU 5 13 11 6 54.5 0.2 . 1 127 THR 4 26 17 12 70.6 1.0 . 1 128 PHE 7 69 55 40 72.7 1.1 >sigma 1 129 GLN 7 30 38 18 47.4 -0.1 . 1 130 LEU 7 45 52 28 53.8 0.2 . 1 131 MET 6 39 45 18 40.0 -0.4 . 1 132 GLU 5 7 29 3 10.3 -1.7 >sigma 1 133 LEU 7 59 58 34 58.6 0.4 . 1 134 TYR 6 57 52 30 57.7 0.4 . 1 135 GLY 3 28 30 17 56.7 0.3 . 1 136 ARG 7 7 8 2 25.0 -1.1 >sigma 1 137 GLU 5 34 21 13 61.9 0.6 . 1 138 PRO 5 17 19 12 63.2 0.6 . 1 139 ASP 4 19 16 15 93.8 2.0 >sigma 1 140 LEU 7 52 51 25 49.0 -0.0 . 1 141 SER 4 26 17 14 82.4 1.5 >sigma 1 142 SER 4 6 9 4 44.4 -0.2 . 1 143 ASP 4 13 16 9 56.3 0.3 . 1 144 ILE 6 46 63 29 46.0 -0.1 . 1 145 LYS 7 22 37 13 35.1 -0.6 . 1 146 GLU 5 14 19 7 36.8 -0.6 . 1 147 LYS 7 14 27 7 25.9 -1.0 >sigma 1 148 PHE 7 46 63 30 47.6 -0.1 . 1 149 ALA 3 27 28 13 46.4 -0.1 . 1 150 GLN 7 14 19 6 31.6 -0.8 . 1 151 LEU 7 16 39 11 28.2 -0.9 . 1 152 SER 4 22 27 11 40.7 -0.4 . 1 153 GLU 5 19 18 4 22.2 -1.2 >sigma 1 154 GLU 5 11 21 8 38.1 -0.5 . 1 155 HIS 6 21 30 17 56.7 0.3 . 1 156 GLY 3 11 11 3 27.3 -1.0 . 1 157 ILE 6 12 55 6 10.9 -1.7 >sigma 1 158 VAL 5 21 24 14 58.3 0.4 . 1 159 ARG 7 16 30 12 40.0 -0.4 . 1 160 GLU 5 12 20 8 40.0 -0.4 . 1 161 ASN 6 28 36 22 61.1 0.5 . 1 162 ILE 6 80 52 21 40.4 -0.4 . 1 163 ILE 6 23 14 9 64.3 0.7 . 1 164 ASP 4 23 21 15 71.4 1.0 >sigma 1 165 LEU 7 45 43 29 67.4 0.8 . 1 166 THR 4 23 21 15 71.4 1.0 >sigma 1 167 ASN 6 14 11 9 81.8 1.5 >sigma 1 168 ALA 3 27 15 11 73.3 1.1 >sigma 1 169 ASN 6 18 13 9 69.2 0.9 . 1 170 ARG 7 6 22 2 9.1 -1.8 >sigma 1 171 CYS 4 9 13 6 46.2 -0.1 . 1 172 LEU 7 27 37 14 37.8 -0.5 . 1 173 GLU 5 11 10 8 80.0 1.4 >sigma 1 174 ALA 3 12 15 9 60.0 0.5 . 1 175 ARG 7 33 33 15 45.5 -0.2 . 1 176 GLU 5 3 5 3 60.0 0.5 . stop_ save_
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