NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
560494 | 2m3v | 18228 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m3v save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 193 _NOE_completeness_stats.Total_atom_count 2962 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1047 _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 40.3 _NOE_completeness_stats.Constraint_unexpanded_count 2454 _NOE_completeness_stats.Constraint_count 2454 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2522 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 531 _NOE_completeness_stats.Constraint_surplus_count 116 _NOE_completeness_stats.Constraint_observed_count 1807 _NOE_completeness_stats.Constraint_expected_count 2422 _NOE_completeness_stats.Constraint_matched_count 976 _NOE_completeness_stats.Constraint_unmatched_count 831 _NOE_completeness_stats.Constraint_exp_nonobs_count 1446 _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 655 910 390 42.9 1.0 . medium-range 494 580 229 39.5 -0.3 . long-range 658 932 357 38.3 -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 25 15 1 3 7 0 2 1 0 1 . 0 60.0 60.0 shell 2.00 2.50 292 179 1 41 61 43 13 10 5 5 . 0 61.3 61.2 shell 2.50 3.00 430 235 0 19 79 77 29 15 6 10 . 0 54.7 57.4 shell 3.00 3.50 667 240 0 0 45 72 61 38 10 14 . 0 36.0 47.3 shell 3.50 4.00 1008 307 0 0 3 63 111 61 35 34 . 0 30.5 40.3 shell 4.00 4.50 1765 340 0 0 0 6 101 96 68 69 . 0 19.3 31.4 shell 4.50 5.00 2300 266 0 0 0 0 12 69 99 86 . 0 11.6 24.4 shell 5.00 5.50 2739 172 0 0 0 0 0 12 57 103 . 0 6.3 19.0 shell 5.50 6.00 3164 45 0 0 0 0 0 1 16 28 . 0 1.4 14.5 shell 6.00 6.50 3519 7 0 0 0 0 0 0 4 3 . 0 0.2 11.4 shell 6.50 7.00 4039 1 0 0 0 0 0 0 1 0 . 0 0.0 9.1 shell 7.00 7.50 4256 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 7.50 8.00 4718 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 8.00 8.50 5101 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 8.50 9.00 5452 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 sums . . 39476 1807 2 63 195 261 329 303 301 353 . 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 -1.8 >sigma 1 2 HIS 6 0 5 0 0.0 -1.8 >sigma 1 3 MET 6 0 8 0 0.0 -1.8 >sigma 1 4 ALA 3 3 11 2 18.2 -0.9 . 1 5 GLU 5 1 8 0 0.0 -1.8 >sigma 1 6 THR 4 2 13 2 15.4 -1.1 >sigma 1 7 ALA 3 2 7 1 14.3 -1.1 >sigma 1 8 ALA 3 7 5 3 60.0 1.2 >sigma 1 9 PRO 5 8 6 4 66.7 1.5 >sigma 1 10 ARG 7 6 6 3 50.0 0.7 . 1 11 SER 4 4 7 3 42.9 0.3 . 1 12 PRO 5 15 33 8 24.2 -0.6 . 1 13 ALA 3 8 12 7 58.3 1.1 >sigma 1 14 TRP 10 36 42 19 45.2 0.5 . 1 15 ALA 3 18 29 10 34.5 -0.1 . 1 16 GLN 7 25 28 11 39.3 0.2 . 1 17 ALA 3 26 21 18 85.7 2.5 >sigma 1 18 VAL 5 36 37 19 51.4 0.8 . 1 19 ASP 4 36 31 20 64.5 1.4 >sigma 1 20 PRO 5 13 14 7 50.0 0.7 . 1 21 SER 4 7 17 4 23.5 -0.6 . 1 22 ILE 6 40 61 19 31.1 -0.3 . 1 23 ASN 6 20 18 12 66.7 1.5 >sigma 1 24 LEU 7 60 71 34 47.9 0.6 . 1 25 TYR 6 49 40 26 65.0 1.5 >sigma 1 26 ARG 7 25 35 14 40.0 0.2 . 1 27 MET 6 31 35 14 40.0 0.2 . 1 28 SER 4 12 24 5 20.8 -0.8 . 1 29 PRO 5 5 13 4 30.8 -0.3 . 1 30 THR 4 16 29 7 24.1 -0.6 . 1 31 LEU 7 58 58 31 53.4 0.9 . 1 32 TYR 6 77 62 37 59.7 1.2 >sigma 1 33 ARG 7 26 34 15 44.1 0.4 . 1 34 SER 4 37 36 19 52.8 0.8 . 1 35 ALA 3 15 19 10 52.6 0.8 . 1 36 LEU 7 10 21 4 19.0 -0.9 . 1 37 PRO 5 0 12 0 0.0 -1.8 >sigma 1 38 ASN 6 16 21 6 28.6 -0.4 . 1 39 ALA 3 13 19 7 36.8 0.0 . 1 40 GLN 7 17 18 8 44.4 0.4 . 1 41 SER 4 32 27 19 70.4 1.7 >sigma 1 42 VAL 5 47 41 23 56.1 1.0 >sigma 1 43 ALA 3 15 16 8 50.0 0.7 . 1 44 LEU 7 30 52 11 21.2 -0.8 . 1 45 LEU 7 43 64 25 39.1 0.1 . 1 46 GLN 7 17 24 8 33.3 -0.2 . 1 47 ARG 7 15 22 5 22.7 -0.7 . 1 48 LEU 7 40 45 21 46.7 0.5 . 1 49 GLN 7 27 20 13 65.0 1.5 >sigma 1 50 VAL 5 43 57 26 45.6 0.5 . 1 51 LYS 7 41 34 17 50.0 0.7 . 1 52 THR 4 42 32 18 56.3 1.0 >sigma 1 53 VAL 5 38 49 22 44.9 0.4 . 1 54 VAL 5 42 50 27 54.0 0.9 . 1 55 SER 4 0 18 0 0.0 -1.8 >sigma 1 56 PHE 7 0 7 0 0.0 -1.8 >sigma 1 57 ILE 6 9 21 5 23.8 -0.6 . 1 58 LYS 7 5 9 2 22.2 -0.7 . 1 59 ASP 4 10 17 7 41.2 0.2 . 1 60 ASP 4 4 10 4 40.0 0.2 . 1 61 ASP 4 22 26 15 57.7 1.1 >sigma 1 62 ARG 7 23 27 14 51.9 0.8 . 1 63 ALA 3 7 14 3 21.4 -0.8 . 1 64 TRP 10 52 54 27 50.0 0.7 . 1 65 LEU 7 76 67 42 62.7 1.3 >sigma 1 66 GLY 3 22 15 10 66.7 1.5 >sigma 1 67 GLN 7 4 7 2 28.6 -0.4 . 1 68 ALA 3 9 31 5 16.1 -1.0 >sigma 1 69 PRO 5 3 10 3 30.0 -0.3 . 1 70 VAL 5 40 51 23 45.1 0.4 . 1 71 ARG 7 27 24 12 50.0 0.7 . 1 72 VAL 5 29 45 15 33.3 -0.2 . 1 73 VAL 5 30 37 14 37.8 0.1 . 1 74 SER 4 9 11 5 45.5 0.5 . 1 75 LEU 7 23 40 12 30.0 -0.3 . 1 76 PRO 5 6 27 4 14.8 -1.1 >sigma 1 77 THR 4 24 35 18 51.4 0.8 . 1 78 HIS 6 11 23 9 39.1 0.1 . 1 79 ALA 3 2 10 2 20.0 -0.8 . 1 80 ASP 4 5 11 4 36.4 0.0 . 1 81 ARG 7 14 16 8 50.0 0.7 . 1 82 VAL 5 45 47 26 55.3 1.0 . 1 83 ASP 4 25 25 17 68.0 1.6 >sigma 1 84 ASP 4 21 21 11 52.4 0.8 . 1 85 ALA 3 9 18 3 16.7 -1.0 . 1 86 GLU 5 22 32 12 37.5 0.1 . 1 87 VAL 5 37 49 24 49.0 0.6 . 1 88 LEU 7 15 26 7 26.9 -0.5 . 1 89 SER 4 17 23 6 26.1 -0.5 . 1 90 VAL 5 36 57 26 45.6 0.5 . 1 91 LEU 7 28 51 20 39.2 0.1 . 1 92 ARG 7 14 23 7 30.4 -0.3 . 1 93 GLN 7 22 39 12 30.8 -0.3 . 1 94 LEU 7 34 64 17 26.6 -0.5 . 1 95 GLN 7 29 48 23 47.9 0.6 . 1 96 ALA 3 10 19 6 31.6 -0.2 . 1 97 ALA 3 15 23 5 21.7 -0.7 . 1 98 GLU 5 25 31 16 51.6 0.8 . 1 99 ARG 7 13 15 5 33.3 -0.2 . 1 100 GLU 5 14 19 4 21.1 -0.8 . 1 101 GLY 3 18 13 8 61.5 1.3 >sigma 1 102 PRO 5 19 35 11 31.4 -0.2 . 1 103 VAL 5 46 47 24 51.1 0.8 . 1 104 LEU 7 57 71 30 42.3 0.3 . 1 105 MET 6 51 57 32 56.1 1.0 >sigma 1 106 HIS 6 28 26 17 65.4 1.5 >sigma 1 107 CYS 4 9 9 5 55.6 1.0 . 1 108 LYS 7 0 9 0 0.0 -1.8 >sigma 1 109 HIS 6 0 8 0 0.0 -1.8 >sigma 1 110 GLY 3 0 10 0 0.0 -1.8 >sigma 1 111 ASN 6 2 9 0 0.0 -1.8 >sigma 1 112 ASN 6 3 15 1 6.7 -1.5 >sigma 1 113 ARG 7 2 20 0 0.0 -1.8 >sigma 1 114 THR 4 15 29 8 27.6 -0.4 . 1 115 GLY 3 2 19 1 5.3 -1.6 >sigma 1 116 LEU 7 43 48 20 41.7 0.3 . 1 117 PHE 7 50 58 28 48.3 0.6 . 1 118 ALA 3 20 30 15 50.0 0.7 . 1 119 ALA 3 8 31 5 16.1 -1.0 >sigma 1 120 MET 6 21 27 8 29.6 -0.3 . 1 121 TYR 6 60 65 34 52.3 0.8 . 1 122 ARG 7 33 69 16 23.2 -0.7 . 1 123 ILE 6 39 58 20 34.5 -0.1 . 1 124 VAL 5 29 31 14 45.2 0.5 . 1 125 VAL 5 42 53 31 58.5 1.1 >sigma 1 126 GLN 7 42 41 21 51.2 0.8 . 1 127 GLY 3 15 10 7 70.0 1.7 >sigma 1 128 TRP 10 34 40 17 42.5 0.3 . 1 129 ASP 4 26 17 11 64.7 1.4 >sigma 1 130 LYS 7 14 16 8 50.0 0.7 . 1 131 GLN 7 19 24 9 37.5 0.1 . 1 132 ALA 3 25 32 14 43.8 0.4 . 1 133 ALA 3 2 25 1 4.0 -1.6 >sigma 1 134 LEU 7 15 25 5 20.0 -0.8 . 1 135 GLU 5 24 32 10 31.3 -0.3 . 1 136 GLU 5 22 28 7 25.0 -0.6 . 1 137 MET 6 13 30 8 26.7 -0.5 . 1 138 GLN 7 11 27 6 22.2 -0.7 . 1 139 ARG 7 16 26 7 26.9 -0.5 . 1 140 GLY 3 5 8 2 25.0 -0.6 . 1 141 GLY 3 2 18 1 5.6 -1.6 >sigma 1 142 PHE 7 19 34 12 35.3 -0.1 . 1 143 GLY 3 6 14 5 35.7 -0.0 . 1 144 ASP 4 7 10 4 40.0 0.2 . 1 145 GLU 5 2 7 2 28.6 -0.4 . 1 146 ASP 4 3 11 2 18.2 -0.9 . 1 147 ASP 4 0 9 0 0.0 -1.8 >sigma 1 148 MET 6 0 13 0 0.0 -1.8 >sigma 1 149 ARG 7 1 10 1 10.0 -1.3 >sigma 1 150 ASP 4 3 14 3 21.4 -0.8 . 1 151 ALA 3 16 26 10 38.5 0.1 . 1 152 SER 4 9 15 6 40.0 0.2 . 1 153 ALA 3 10 19 6 31.6 -0.2 . 1 154 TYR 6 61 46 33 71.7 1.8 >sigma 1 155 VAL 5 32 30 15 50.0 0.7 . 1 156 ARG 7 18 16 9 56.3 1.0 >sigma 1 157 GLY 3 16 8 6 75.0 2.0 >sigma 1 158 ALA 3 28 21 14 66.7 1.5 >sigma 1 159 ASP 4 18 15 8 53.3 0.9 . 1 160 VAL 5 18 15 11 73.3 1.9 >sigma 1 161 ASP 4 15 22 12 54.5 0.9 . 1 162 GLY 3 11 16 5 31.3 -0.3 . 1 163 LEU 7 14 24 9 37.5 0.1 . 1 164 ARG 7 15 29 11 37.9 0.1 . 1 165 LEU 7 32 37 20 54.1 0.9 . 1 166 ALA 3 5 13 4 30.8 -0.3 . 1 167 MET 6 8 17 6 35.3 -0.1 . 1 168 ALA 3 14 15 9 60.0 1.2 >sigma 1 169 ASN 6 19 20 12 60.0 1.2 >sigma 1 170 GLY 3 4 7 3 42.9 0.3 . 1 171 GLU 5 1 7 0 0.0 -1.8 >sigma 1 172 CYS 4 0 8 0 0.0 -1.8 >sigma 1 173 SER 4 0 8 0 0.0 -1.8 >sigma 1 174 PRO 5 5 8 2 25.0 -0.6 . 1 175 SER 4 17 15 6 40.0 0.2 . 1 176 ARG 7 19 21 9 42.9 0.3 . 1 177 PHE 7 24 23 12 52.2 0.8 . 1 178 ALA 3 12 16 6 37.5 0.1 . 1 179 LEU 7 4 15 3 20.0 -0.8 . 1 180 CYS 4 6 17 2 11.8 -1.2 >sigma 1 181 HIS 6 0 8 0 0.0 -1.8 >sigma 1 182 VAL 5 16 21 9 42.9 0.3 . 1 183 ARG 7 13 16 6 37.5 0.1 . 1 184 GLU 5 5 6 1 16.7 -1.0 . 1 185 TRP 10 17 13 5 38.5 0.1 . 1 186 MET 6 5 9 2 22.2 -0.7 . 1 187 ALA 3 7 11 4 36.4 0.0 . 1 188 GLN 7 3 7 2 28.6 -0.4 . 1 189 ALA 3 3 8 1 12.5 -1.2 >sigma 1 190 LEU 7 7 10 2 20.0 -0.8 . 1 191 ASP 4 2 7 1 14.3 -1.1 >sigma 1 192 ARG 7 7 10 6 60.0 1.2 >sigma 1 193 PRO 5 6 7 5 71.4 1.8 >sigma stop_ save_
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