NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
453617 | 2yt1 | 10239 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2yt1 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 185 _NOE_completeness_stats.Total_atom_count 2718 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 961 _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 61.4 _NOE_completeness_stats.Constraint_unexpanded_count 3088 _NOE_completeness_stats.Constraint_count 3088 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2500 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 30 _NOE_completeness_stats.Constraint_intraresidue_count 748 _NOE_completeness_stats.Constraint_surplus_count 264 _NOE_completeness_stats.Constraint_observed_count 2046 _NOE_completeness_stats.Constraint_expected_count 2258 _NOE_completeness_stats.Constraint_matched_count 1386 _NOE_completeness_stats.Constraint_unmatched_count 660 _NOE_completeness_stats.Constraint_exp_nonobs_count 872 _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 653 776 457 58.9 -1.0 >sigma medium-range 401 401 250 62.3 0.4 . long-range 992 1081 679 62.8 0.6 . 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 15 13 0 3 7 3 0 0 0 0 . 0 86.7 86.7 shell 2.00 2.50 276 222 1 17 109 64 25 5 1 0 . 0 80.4 80.8 shell 2.50 3.00 457 344 0 4 91 143 88 18 0 0 . 0 75.3 77.4 shell 3.00 3.50 574 364 0 0 16 149 152 41 6 0 . 0 63.4 71.3 shell 3.50 4.00 936 443 0 0 1 68 244 107 21 2 . 0 47.3 61.4 shell 4.00 4.50 1465 417 0 0 0 3 119 246 40 9 . 0 28.5 48.4 shell 4.50 5.00 1929 179 0 0 0 0 0 83 63 33 . 0 9.3 35.1 shell 5.00 5.50 2434 64 0 0 0 0 0 1 28 35 . 0 2.6 25.3 shell 5.50 6.00 2835 0 0 0 0 0 0 0 0 0 . 0 0.0 18.7 shell 6.00 6.50 3063 0 0 0 0 0 0 0 0 0 . 0 0.0 14.6 shell 6.50 7.00 3534 0 0 0 0 0 0 0 0 0 . 0 0.0 11.7 shell 7.00 7.50 3749 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6 shell 7.50 8.00 4119 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 8.00 8.50 4384 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 shell 8.50 9.00 4630 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 sums . . 34400 2046 1 24 224 430 628 501 159 79 . 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 GLY 3 0 2 0 0.0 -2.1 >sigma 1 2 SER 4 0 6 0 0.0 -2.1 >sigma 1 3 SER 4 0 7 0 0.0 -2.1 >sigma 1 4 GLY 3 0 6 0 0.0 -2.1 >sigma 1 5 SER 4 0 6 0 0.0 -2.1 >sigma 1 6 SER 4 0 7 0 0.0 -2.1 >sigma 1 7 GLY 3 0 7 0 0.0 -2.1 >sigma 1 8 ASP 4 3 6 3 50.0 -0.2 . 1 9 ALA 3 4 7 4 57.1 0.1 . 1 10 ALA 3 4 8 3 37.5 -0.6 . 1 11 VAL 5 20 20 14 70.0 0.6 . 1 12 THR 4 24 19 15 78.9 1.0 . 1 13 PRO 5 13 13 9 69.2 0.6 . 1 14 GLU 5 20 24 14 58.3 0.2 . 1 15 GLU 5 25 27 20 74.1 0.8 . 1 16 ARG 7 18 24 13 54.2 0.0 . 1 17 HIS 6 19 27 16 59.3 0.2 . 1 18 LEU 7 49 55 38 69.1 0.6 . 1 19 SER 4 16 15 10 66.7 0.5 . 1 20 LYS 7 12 20 9 45.0 -0.3 . 1 21 MET 6 37 45 26 57.8 0.1 . 1 22 GLN 7 23 33 17 51.5 -0.1 . 1 23 GLN 7 15 21 10 47.6 -0.2 . 1 24 ASN 6 14 14 9 64.3 0.4 . 1 25 GLY 3 14 18 10 55.6 0.1 . 1 26 TYR 6 36 31 26 83.9 1.2 >sigma 1 27 GLU 5 18 19 13 68.4 0.6 . 1 28 ASN 6 33 31 18 58.1 0.2 . 1 29 PRO 5 10 13 7 53.8 -0.0 . 1 30 THR 4 13 18 8 44.4 -0.4 . 1 31 TYR 6 18 28 16 57.1 0.1 . 1 32 LYS 7 12 19 11 57.9 0.2 . 1 33 PHE 7 8 15 7 46.7 -0.3 . 1 34 PHE 7 7 12 7 58.3 0.2 . 1 35 GLU 5 11 16 10 62.5 0.3 . 1 36 GLN 7 3 8 3 37.5 -0.6 . 1 37 MET 6 3 7 3 42.9 -0.4 . 1 38 GLN 7 2 7 2 28.6 -1.0 . 1 39 ASN 6 0 6 0 0.0 -2.1 >sigma 1 40 SER 4 2 7 2 28.6 -1.0 . 1 41 GLY 3 2 7 2 28.6 -1.0 . 1 42 PRO 5 0 6 0 0.0 -2.1 >sigma 1 43 SER 4 0 6 0 0.0 -2.1 >sigma 1 44 SER 4 0 7 0 0.0 -2.1 >sigma 1 45 GLY 3 0 8 0 0.0 -2.1 >sigma 1 46 ILE 6 4 8 4 50.0 -0.2 . 1 47 GLU 5 4 8 4 50.0 -0.2 . 1 48 GLY 3 0 7 0 0.0 -2.1 >sigma 1 49 ARG 7 0 8 0 0.0 -2.1 >sigma 1 50 GLY 3 0 8 0 0.0 -2.1 >sigma 1 51 SER 4 0 6 0 0.0 -2.1 >sigma 1 52 SER 4 0 6 0 0.0 -2.1 >sigma 1 53 GLY 3 0 5 0 0.0 -2.1 >sigma 1 54 SER 4 0 5 0 0.0 -2.1 >sigma 1 55 SER 4 0 7 0 0.0 -2.1 >sigma 1 56 GLY 3 0 6 0 0.0 -2.1 >sigma 1 57 SER 4 0 5 0 0.0 -2.1 >sigma 1 58 SER 4 0 7 0 0.0 -2.1 >sigma 1 59 GLY 3 0 6 0 0.0 -2.1 >sigma 1 60 SER 4 0 5 0 0.0 -2.1 >sigma 1 61 SER 4 0 6 0 0.0 -2.1 >sigma 1 62 GLY 3 0 6 0 0.0 -2.1 >sigma 1 63 PRO 5 3 6 3 50.0 -0.2 . 1 64 THR 4 6 7 6 85.7 1.2 >sigma 1 65 PRO 5 6 7 6 85.7 1.2 >sigma 1 66 LYS 7 7 7 6 85.7 1.2 >sigma 1 67 THR 4 9 9 7 77.8 0.9 . 1 68 GLU 5 9 6 6 100.0 1.8 >sigma 1 69 LEU 7 11 11 9 81.8 1.1 >sigma 1 70 VAL 5 27 30 21 70.0 0.6 . 1 71 GLN 7 32 36 23 63.9 0.4 . 1 72 LYS 7 22 19 12 63.2 0.4 . 1 73 PHE 7 47 46 31 67.4 0.5 . 1 74 ARG 7 16 15 12 80.0 1.0 >sigma 1 75 VAL 5 47 47 29 61.7 0.3 . 1 76 GLN 7 55 47 36 76.6 0.9 . 1 77 TYR 6 50 50 30 60.0 0.2 . 1 78 LEU 7 70 64 45 70.3 0.6 . 1 79 GLY 3 24 20 18 90.0 1.4 >sigma 1 80 MET 6 26 24 16 66.7 0.5 . 1 81 LEU 7 55 60 38 63.3 0.4 . 1 82 PRO 5 17 21 14 66.7 0.5 . 1 83 VAL 5 38 42 29 69.0 0.6 . 1 84 ASP 4 9 12 8 66.7 0.5 . 1 85 ARG 7 25 25 18 72.0 0.7 . 1 86 PRO 5 21 34 18 52.9 -0.0 . 1 87 VAL 5 35 37 24 64.9 0.4 . 1 88 GLY 3 15 13 9 69.2 0.6 . 1 89 MET 6 21 38 15 39.5 -0.6 . 1 90 ASP 4 10 12 6 50.0 -0.2 . 1 91 THR 4 23 28 20 71.4 0.7 . 1 92 LEU 7 38 61 27 44.3 -0.4 . 1 93 ASN 6 24 32 16 50.0 -0.2 . 1 94 SER 4 14 17 9 52.9 -0.0 . 1 95 ALA 3 35 33 23 69.7 0.6 . 1 96 ILE 6 52 56 31 55.4 0.1 . 1 97 GLU 5 17 20 10 50.0 -0.2 . 1 98 ASN 6 34 27 20 74.1 0.8 . 1 99 LEU 7 56 66 41 62.1 0.3 . 1 100 MET 6 46 37 27 73.0 0.7 . 1 101 THR 4 14 11 4 36.4 -0.7 . 1 102 SER 4 5 15 4 26.7 -1.1 >sigma 1 103 SER 4 16 17 13 76.5 0.9 . 1 104 SER 4 20 17 14 82.4 1.1 >sigma 1 105 LYS 7 28 28 20 71.4 0.7 . 1 106 GLU 5 13 19 10 52.6 -0.0 . 1 107 ASP 4 20 21 16 76.2 0.9 . 1 108 TRP 10 84 74 59 79.7 1.0 . 1 109 PRO 5 15 17 13 76.5 0.9 . 1 110 SER 4 19 13 9 69.2 0.6 . 1 111 VAL 5 42 50 29 58.0 0.2 . 1 112 ASN 6 28 22 16 72.7 0.7 . 1 113 MET 6 43 47 25 53.2 -0.0 . 1 114 ASN 6 48 30 22 73.3 0.7 . 1 115 VAL 5 39 46 24 52.2 -0.1 . 1 116 ALA 3 30 21 19 90.5 1.4 >sigma 1 117 ASP 4 15 8 7 87.5 1.3 >sigma 1 118 ALA 3 22 22 16 72.7 0.7 . 1 119 THR 4 33 28 20 71.4 0.7 . 1 120 VAL 5 32 39 20 51.3 -0.1 . 1 121 THR 4 40 34 25 73.5 0.8 . 1 122 VAL 5 38 49 27 55.1 0.0 . 1 123 ILE 6 52 51 32 62.7 0.3 . 1 124 SER 4 37 35 27 77.1 0.9 . 1 125 GLU 5 18 19 15 78.9 1.0 . 1 126 LYS 7 6 11 6 54.5 0.0 . 1 127 ASN 6 16 20 13 65.0 0.4 . 1 128 GLU 5 13 15 8 53.3 -0.0 . 1 129 GLU 5 5 12 2 16.7 -1.4 >sigma 1 130 GLU 5 30 36 23 63.9 0.4 . 1 131 VAL 5 32 32 21 65.6 0.5 . 1 132 LEU 7 45 44 27 61.4 0.3 . 1 133 VAL 5 44 41 34 82.9 1.1 >sigma 1 134 GLU 5 19 19 11 57.9 0.2 . 1 135 CYS 4 31 25 22 88.0 1.3 >sigma 1 136 ARG 7 22 32 18 56.3 0.1 . 1 137 VAL 5 51 47 32 68.1 0.5 . 1 138 ARG 7 10 22 8 36.4 -0.7 . 1 139 PHE 7 26 27 20 74.1 0.8 . 1 140 LEU 7 55 53 36 67.9 0.5 . 1 141 SER 4 19 21 12 57.1 0.1 . 1 142 PHE 7 45 69 33 47.8 -0.2 . 1 143 MET 6 47 56 34 60.7 0.3 . 1 144 GLY 3 18 25 12 48.0 -0.2 . 1 145 VAL 5 49 49 32 65.3 0.4 . 1 146 GLY 3 13 21 10 47.6 -0.2 . 1 147 LYS 7 9 10 7 70.0 0.6 . 1 148 ASP 4 21 21 16 76.2 0.9 . 1 149 VAL 5 41 45 29 64.4 0.4 . 1 150 HIS 6 30 34 21 61.8 0.3 . 1 151 THR 4 35 35 25 71.4 0.7 . 1 152 PHE 7 57 47 33 70.2 0.6 . 1 153 ALA 3 36 30 23 76.7 0.9 . 1 154 PHE 7 59 67 45 67.2 0.5 . 1 155 ILE 6 52 62 33 53.2 -0.0 . 1 156 MET 6 42 35 24 68.6 0.6 . 1 157 ASP 4 19 18 13 72.2 0.7 . 1 158 THR 4 16 15 10 66.7 0.5 . 1 159 GLY 3 7 10 4 40.0 -0.5 . 1 160 ASN 6 10 7 4 57.1 0.1 . 1 161 GLN 7 20 10 9 90.0 1.4 >sigma 1 162 ARG 7 18 12 8 66.7 0.5 . 1 163 PHE 7 46 38 28 73.7 0.8 . 1 164 GLU 5 29 25 19 76.0 0.9 . 1 165 CYS 4 34 27 20 74.1 0.8 . 1 166 HIS 6 37 32 22 68.8 0.6 . 1 167 VAL 5 60 55 38 69.1 0.6 . 1 168 PHE 7 55 64 37 57.8 0.2 . 1 169 TRP 10 52 51 34 66.7 0.5 . 1 170 CYS 4 24 25 15 60.0 0.2 . 1 171 GLU 5 16 16 11 68.8 0.6 . 1 172 PRO 5 10 11 7 63.6 0.4 . 1 173 ASN 6 30 32 18 56.3 0.1 . 1 174 ALA 3 38 36 28 77.8 0.9 . 1 175 ALA 3 27 27 22 81.5 1.1 >sigma 1 176 ASN 6 17 15 11 73.3 0.7 . 1 177 VAL 5 41 47 32 68.1 0.5 . 1 178 SER 4 28 26 15 57.7 0.1 . 1 179 GLU 5 13 20 10 50.0 -0.2 . 1 180 ALA 3 36 30 25 83.3 1.1 >sigma 1 181 VAL 5 39 45 26 57.8 0.1 . 1 182 GLN 7 24 37 18 48.6 -0.2 . 1 183 ALA 3 11 13 6 46.2 -0.3 . 1 184 ALA 3 21 22 15 68.2 0.6 . 1 185 CYS 4 17 15 9 60.0 0.2 . stop_ save_
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