REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a6a_1_C DATA FIRST_RESID 87 DATA SEQUENCE PVSKMRMATP LLMQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 87 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 87 P C 0.000 177.300 177.300 -0.000 0.000 1.155 87 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 87 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 88 V N 1.214 121.128 119.914 -0.000 0.000 2.421 88 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 88 V C 1.207 177.301 176.094 -0.000 0.000 1.031 88 V CA 0.106 62.406 62.300 -0.000 0.000 1.032 88 V CB 0.571 32.394 31.823 -0.000 0.000 1.009 88 V HN 0.645 8.835 8.190 -0.000 0.000 0.477 89 S N 4.923 120.623 115.700 -0.000 0.000 2.566 89 S HA 0.220 4.690 4.470 -0.000 0.000 0.280 89 S C 0.150 174.750 174.600 -0.000 0.000 1.343 89 S CA -0.300 57.900 58.200 -0.000 0.000 1.036 89 S CB 0.385 63.585 63.200 -0.000 0.000 0.866 89 S HN 0.740 9.050 8.310 -0.000 0.000 0.526 90 K N 1.389 121.789 120.400 -0.000 0.000 2.203 90 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 90 K C -0.718 175.882 176.600 -0.000 0.000 0.944 90 K CA -0.434 55.853 56.287 -0.000 0.000 0.829 90 K CB 1.380 33.880 32.500 -0.000 0.000 1.125 90 K HN 0.476 8.726 8.250 -0.000 0.000 0.430 91 M N 2.652 122.252 119.600 -0.000 0.000 2.113 91 M HA 0.291 4.771 4.480 -0.000 0.000 0.352 91 M C -0.233 176.067 176.300 -0.000 0.000 1.170 91 M CA -0.370 54.929 55.300 -0.000 0.000 1.053 91 M CB 1.142 33.742 32.600 -0.000 0.000 1.601 91 M HN 0.311 8.601 8.290 -0.000 0.000 0.459 92 R N 3.724 124.224 120.500 -0.000 0.000 2.357 92 R HA 0.535 4.875 4.340 -0.000 0.000 0.296 92 R C -0.368 175.932 176.300 -0.000 0.000 1.052 92 R CA -0.329 55.772 56.100 -0.000 0.000 0.988 92 R CB 0.991 31.291 30.300 -0.000 0.000 1.025 92 R HN 0.701 8.971 8.270 -0.000 0.000 0.469 93 M N 0.548 120.148 119.600 -0.000 0.000 2.404 93 M HA 0.633 5.113 4.480 -0.000 0.000 0.338 93 M C -0.611 175.689 176.300 -0.000 0.000 1.150 93 M CA -0.619 54.681 55.300 -0.000 0.000 1.016 93 M CB 2.037 34.637 32.600 -0.000 0.000 1.672 93 M HN 0.547 8.837 8.290 -0.000 0.000 0.448 94 A N 1.907 124.727 122.820 -0.000 0.000 2.271 94 A HA 0.778 5.098 4.320 -0.000 0.000 0.288 94 A C -0.290 177.294 177.584 -0.000 0.000 1.094 94 A CA -0.553 51.484 52.037 -0.000 0.000 0.828 94 A CB 0.731 19.731 19.000 -0.000 0.000 1.091 94 A HN 0.868 9.018 8.150 -0.000 0.000 0.493 95 T N 2.823 117.377 114.554 -0.000 0.000 2.824 95 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 95 T C -2.554 172.146 174.700 -0.000 0.000 0.993 95 T CA -0.632 61.468 62.100 -0.000 0.000 0.967 95 T CB 1.285 70.153 68.868 -0.000 0.000 0.960 95 T HN 0.651 8.891 8.240 -0.000 0.000 0.441 96 P HA 0.301 4.721 4.420 -0.000 0.000 0.276 96 P C -0.597 176.703 177.300 -0.000 0.000 1.243 96 P CA -0.660 62.440 63.100 -0.000 0.000 0.768 96 P CB 0.516 32.216 31.700 -0.000 0.000 0.856 97 L N 3.346 124.569 121.223 -0.000 0.000 2.483 97 L HA 0.003 4.343 4.340 -0.000 0.000 0.276 97 L C 0.756 177.626 176.870 -0.000 0.000 1.213 97 L CA 0.063 54.903 54.840 -0.000 0.000 0.843 97 L CB -0.353 41.706 42.059 -0.000 0.000 1.107 97 L HN 0.385 8.615 8.230 -0.000 0.000 0.487 98 L N 3.580 124.803 121.223 -0.000 0.000 2.349 98 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 98 L C 0.052 176.922 176.870 -0.000 0.000 1.115 98 L CA 0.330 55.170 54.840 -0.000 0.000 0.820 98 L CB 0.715 42.774 42.059 -0.000 0.000 1.135 98 L HN 0.544 8.774 8.230 -0.000 0.000 0.445 99 M N 3.794 123.394 119.600 -0.000 0.000 2.247 99 M HA 0.310 4.790 4.480 -0.000 0.000 0.326 99 M C 0.094 176.394 176.300 -0.000 0.000 1.134 99 M CA -0.154 55.145 55.300 -0.000 0.000 1.136 99 M CB 0.981 33.581 32.600 -0.000 0.000 1.454 99 M HN 0.647 8.937 8.290 -0.000 0.000 0.467 100 Q N 1.193 120.993 119.800 -0.000 0.000 2.317 100 Q HA 0.764 5.104 4.340 -0.000 0.000 0.229 100 Q C -1.042 174.958 176.000 -0.000 0.000 0.984 100 Q CA -0.966 54.837 55.803 -0.000 0.000 0.911 100 Q CB 1.105 29.843 28.738 -0.000 0.000 1.217 100 Q HN 0.728 8.998 8.270 -0.000 0.000 0.501 101 A N 0.000 122.820 122.820 -0.000 0.000 0.000 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 101 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 101 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 101 A HN 0.000 8.150 8.150 -0.000 0.000 0.000