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 1etl_1_A DATA FIRST_RESID 6 DATA SEQUENCE cELcCNPGcA Gc 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 6 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 6 c C 0.000 174.090 174.090 -0.000 0.000 1.270 6 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 6 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 7 E N 3.224 123.424 120.200 -0.000 0.000 2.333 7 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 7 E C -0.589 176.011 176.600 -0.000 0.000 1.007 7 E CA 2.346 58.746 56.400 -0.000 0.000 0.845 7 E CB -1.386 28.314 29.700 -0.000 0.000 0.766 7 E HN 0.493 8.853 8.360 -0.000 0.000 0.507 8 L N -2.321 118.902 121.223 -0.000 0.000 2.818 8 L HA 0.195 4.535 4.340 -0.000 0.000 0.243 8 L C -1.022 175.848 176.870 -0.000 0.000 1.185 8 L CA -1.100 53.740 54.840 -0.000 0.000 0.988 8 L CB -0.117 41.942 42.059 -0.000 0.000 1.292 8 L HN -0.782 7.404 8.230 -0.000 0.043 0.519 9 c N -2.805 115.795 118.600 -0.000 0.000 4.028 9 c HA -0.317 4.253 4.570 -0.000 0.000 0.300 9 c C 0.910 175.000 174.090 -0.000 0.000 1.399 9 c CA 0.603 56.932 56.329 -0.000 0.000 2.051 9 c CB -3.354 39.156 42.510 -0.000 0.000 1.318 9 c HN -0.129 7.915 8.230 -0.000 0.186 0.696 10 C N -3.752 115.548 119.300 -0.000 0.000 2.472 10 C HA -0.071 4.389 4.460 -0.000 0.000 0.278 10 C C -0.344 174.646 174.990 -0.000 0.000 1.447 10 C CA -0.641 58.377 59.018 -0.000 0.000 1.773 10 C CB -0.801 26.939 27.740 -0.000 0.000 1.793 10 C HN 0.242 8.472 8.230 -0.000 0.000 0.544 11 N N 0.884 119.584 118.700 -0.000 0.000 2.264 11 N HA 0.390 5.130 4.740 -0.000 0.000 0.288 11 N C -2.525 172.985 175.510 -0.000 0.000 1.094 11 N CA -2.183 50.867 53.050 -0.000 0.000 0.817 11 N CB 2.045 40.532 38.487 -0.000 0.000 1.604 11 N HN -0.756 7.569 8.380 -0.000 0.055 0.473 12 P HA 0.050 4.470 4.420 -0.000 0.000 0.230 12 P C -0.362 176.938 177.300 -0.000 0.000 1.158 12 P CA 0.548 63.648 63.100 -0.000 0.000 0.769 12 P CB 0.231 31.931 31.700 -0.000 0.000 0.807 13 G N -1.864 106.936 108.800 -0.000 0.000 2.813 13 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 13 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 13 G C 0.187 175.087 174.900 -0.000 0.000 1.150 13 G CA -0.381 44.719 45.100 -0.000 0.000 0.785 13 G HN -0.359 8.230 8.290 -0.000 -0.299 0.535 14 c N 1.471 120.071 118.600 -0.000 0.000 2.634 14 c HA -0.099 4.471 4.570 -0.000 0.000 0.418 14 c C 0.187 174.277 174.090 -0.000 0.000 1.373 14 c CA -0.633 55.696 56.329 -0.000 0.000 1.756 14 c CB -1.044 41.466 42.510 -0.000 0.000 2.589 14 c HN -0.590 7.476 8.230 -0.000 0.165 0.602 15 A N 4.781 127.601 122.820 -0.000 0.000 2.520 15 A HA -0.161 4.159 4.320 -0.000 0.000 0.245 15 A C 0.863 178.447 177.584 -0.000 0.000 1.072 15 A CA 1.117 53.154 52.037 -0.000 0.000 0.761 15 A CB 0.089 19.089 19.000 -0.000 0.000 1.004 15 A HN 0.334 8.484 8.150 -0.000 0.000 0.499 16 G N 3.813 112.613 108.800 -0.000 0.000 2.217 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 16 G C -0.267 174.633 174.900 -0.000 0.000 0.990 16 G CA -0.229 44.871 45.100 -0.000 0.000 0.627 16 G HN 0.278 8.568 8.290 -0.000 0.000 0.522 17 c N 0.000 118.600 118.600 -0.000 0.000 2.653 17 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 17 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 17 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 17 c HN 0.000 8.052 8.230 -0.000 0.178 0.568