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 2bey_1_A DATA FIRST_RESID 1 DATA SEQUENCE cTKSIPPIcT KSIPPI 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 1 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 1 c C 0.000 174.090 174.090 -0.000 0.000 1.270 1 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 1 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 2 T N -0.205 114.349 114.554 -0.000 0.000 2.874 2 T HA 0.135 4.485 4.350 -0.000 0.000 0.281 2 T C 0.930 175.630 174.700 -0.000 0.000 0.994 2 T CA -1.327 60.773 62.100 -0.000 0.000 1.015 2 T CB 1.047 69.915 68.868 -0.000 0.000 1.028 2 T HN 0.346 8.586 8.240 -0.000 0.000 0.523 3 K N -0.054 120.346 120.400 -0.000 0.000 2.706 3 K HA 0.018 4.338 4.320 -0.000 0.000 0.217 3 K C -0.833 175.767 176.600 -0.000 0.000 1.019 3 K CA 0.273 56.559 56.287 -0.000 0.000 1.181 3 K CB -1.471 31.029 32.500 -0.000 0.000 0.940 3 K HN 0.394 8.644 8.250 -0.000 0.000 0.491 4 S N -0.184 115.516 115.700 -0.000 0.000 2.745 4 S HA 0.085 4.555 4.470 -0.000 0.000 0.292 4 S C -0.796 173.804 174.600 -0.000 0.000 1.133 4 S CA -0.836 57.364 58.200 -0.000 0.000 0.998 4 S CB 1.746 64.946 63.200 -0.000 0.000 1.087 4 S HN -0.594 7.564 8.310 -0.000 0.152 0.551 5 I N -0.212 120.358 120.570 -0.000 0.000 2.493 5 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 5 I C -1.798 174.319 176.117 -0.000 0.000 1.045 5 I CA -2.730 58.570 61.300 -0.000 0.000 1.106 5 I CB 0.694 38.694 38.000 -0.000 0.000 1.216 5 I HN 0.181 8.391 8.210 -0.000 0.000 0.459 6 P HA 0.412 4.832 4.420 -0.000 0.000 0.276 6 P C -2.641 174.659 177.300 -0.000 0.000 1.243 6 P CA -1.794 61.306 63.100 -0.000 0.000 0.768 6 P CB -0.247 31.453 31.700 -0.000 0.000 0.856 7 P HA 0.000 4.438 4.420 -0.000 -0.018 0.271 7 P C -0.726 176.574 177.300 -0.000 0.000 1.216 7 P CA -0.686 62.414 63.100 -0.000 0.000 0.776 7 P CB 1.109 32.809 31.700 -0.000 0.000 0.881 8 I N 3.028 123.598 120.570 -0.000 0.000 2.321 8 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 8 I C -0.464 175.653 176.117 -0.000 0.000 0.998 8 I CA -0.719 60.581 61.300 -0.000 0.000 1.227 8 I CB 1.642 39.642 38.000 -0.000 0.000 1.368 8 I HN -0.029 8.181 8.210 -0.000 0.000 0.466 9 c N 8.379 126.979 118.600 -0.000 0.000 2.355 9 c HA 0.688 5.473 4.570 -0.000 -0.215 0.332 9 c C 0.866 174.956 174.090 -0.000 0.000 1.255 9 c CA -1.759 54.570 56.329 -0.000 0.000 1.792 9 c CB 1.037 43.547 42.510 -0.000 0.000 2.300 9 c HN 0.689 8.919 8.230 -0.000 0.000 0.515 10 T N 2.902 117.456 114.554 -0.000 0.000 2.828 10 T HA 0.028 4.378 4.350 -0.000 0.000 0.290 10 T C 0.161 174.861 174.700 -0.000 0.000 1.019 10 T CA -1.304 60.796 62.100 -0.000 0.000 1.031 10 T CB 0.826 69.694 68.868 -0.000 0.000 1.001 10 T HN 0.511 8.751 8.240 -0.000 0.000 0.531 11 K N 2.371 122.771 120.400 -0.000 0.000 2.968 11 K HA 0.033 4.353 4.320 -0.000 0.000 0.249 11 K C -1.227 175.373 176.600 -0.000 0.000 1.062 11 K CA -0.549 55.737 56.287 -0.000 0.000 1.215 11 K CB -1.227 31.273 32.500 -0.000 0.000 1.097 11 K HN 0.377 8.627 8.250 -0.000 0.000 0.462 12 S N -1.029 114.671 115.700 -0.000 0.000 2.687 12 S HA 0.112 4.582 4.470 -0.000 0.000 0.283 12 S C -1.165 173.435 174.600 -0.000 0.000 1.170 12 S CA -0.818 57.382 58.200 -0.000 0.000 1.008 12 S CB 1.543 64.743 63.200 -0.000 0.000 1.026 12 S HN -0.481 7.696 8.310 -0.000 0.132 0.541 13 I N -0.987 119.583 120.570 -0.000 0.000 2.468 13 I HA 0.274 4.514 4.170 -0.000 -0.071 0.284 13 I C -1.774 174.343 176.117 -0.000 0.000 1.038 13 I CA -2.680 58.620 61.300 -0.000 0.000 1.083 13 I CB 0.829 38.829 38.000 -0.000 0.000 1.223 13 I HN 0.077 8.287 8.210 -0.000 0.000 0.443 14 P HA 0.375 4.795 4.420 -0.000 0.000 0.271 14 P C -2.362 174.938 177.300 -0.000 0.000 1.220 14 P CA -1.548 61.552 63.100 -0.000 0.000 0.768 14 P CB -0.261 31.439 31.700 -0.000 0.000 0.848 15 P HA 0.115 4.568 4.420 -0.000 -0.033 0.269 15 P C 0.339 177.639 177.300 -0.000 0.000 1.215 15 P CA -0.443 62.657 63.100 -0.000 0.000 0.780 15 P CB 0.954 32.654 31.700 -0.000 0.000 0.898 16 I N 0.000 120.570 120.570 -0.000 0.000 2.984 16 I HA 0.000 4.142 4.170 -0.000 0.028 0.288 16 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 16 I HN 0.000 8.210 8.210 -0.000 0.000 0.494