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 1jac_1_F DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG SWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N 0.971 109.770 108.800 -0.001 0.000 2.336 5 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 5 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 5 G C -0.359 174.541 174.900 -0.000 0.000 1.053 5 G CA 0.683 45.783 45.100 -0.000 0.000 0.625 5 G HN 0.794 nan 8.290 nan 0.000 0.511 6 K N 1.503 121.903 120.400 -0.000 0.000 2.211 6 K HA 0.653 4.973 4.320 -0.000 0.000 0.275 6 K C 0.394 176.994 176.600 0.000 0.000 1.024 6 K CA 0.234 56.521 56.287 0.000 0.000 0.887 6 K CB 1.682 34.181 32.500 -0.000 0.000 1.084 6 K HN 0.265 nan 8.250 nan 0.000 0.463 7 S N 2.879 118.580 115.700 0.001 0.000 2.562 7 S HA 0.050 4.519 4.470 -0.000 0.000 0.281 7 S C -0.449 174.152 174.600 0.001 0.000 1.333 7 S CA -0.418 57.783 58.200 0.001 0.000 1.052 7 S CB 0.228 63.429 63.200 0.002 0.000 0.884 7 S HN 0.489 nan 8.310 nan 0.000 0.506 8 Q N 1.887 121.687 119.800 0.001 0.000 2.306 8 Q HA 0.751 5.091 4.340 -0.000 0.000 0.269 8 Q C -0.616 175.386 176.000 0.003 0.000 1.053 8 Q CA -1.087 54.717 55.803 0.001 0.000 0.879 8 Q CB 1.659 30.397 28.738 -0.001 0.000 1.344 8 Q HN 0.554 nan 8.270 nan 0.000 0.464 9 T N -1.055 113.501 114.554 0.003 0.000 2.982 9 T HA 0.308 4.658 4.350 -0.000 0.000 0.321 9 T C -1.114 173.589 174.700 0.006 0.000 1.229 9 T CA -0.717 61.387 62.100 0.006 0.000 1.044 9 T CB 1.724 70.597 68.868 0.009 0.000 1.184 9 T HN 0.766 nan 8.240 nan 0.000 0.477 10 V N 4.886 124.805 119.914 0.008 0.000 2.485 10 V HA 0.593 4.713 4.120 -0.000 0.000 0.287 10 V C 0.083 176.184 176.094 0.011 0.000 1.022 10 V CA -0.146 62.158 62.300 0.007 0.000 1.067 10 V CB -0.268 31.561 31.823 0.010 0.000 0.967 10 V HN 0.796 nan 8.190 nan 0.000 0.479 11 I N 6.428 127.000 120.570 0.003 0.000 2.354 11 I HA 0.702 4.872 4.170 -0.000 0.000 0.292 11 I C -0.436 175.676 176.117 -0.008 0.000 0.989 11 I CA -0.155 61.149 61.300 0.006 0.000 1.188 11 I CB 1.649 39.650 38.000 0.001 0.000 1.342 11 I HN 0.603 nan 8.210 nan 0.000 0.457 12 V N 8.154 128.077 119.914 0.015 0.000 2.581 12 V HA 1.003 5.123 4.120 -0.000 0.000 0.303 12 V C 0.442 176.479 176.094 -0.095 0.000 1.041 12 V CA 0.811 63.104 62.300 -0.011 0.000 0.907 12 V CB 0.824 32.698 31.823 0.085 0.000 0.994 12 V HN 1.278 nan 8.190 nan 0.000 0.442 13 G N 3.823 112.391 108.800 -0.386 0.000 2.378 13 G HA2 0.271 4.231 3.960 -0.000 0.000 0.198 13 G HA3 0.271 4.231 3.960 -0.000 0.000 0.198 13 G C -0.061 174.446 174.900 -0.654 0.000 1.223 13 G CA 0.148 44.695 45.100 -0.922 0.000 1.088 13 G HN 2.042 nan 8.290 nan 0.000 0.530 14 S N -1.453 113.888 115.700 -0.598 0.000 3.539 14 S HA 0.038 4.507 4.470 -0.000 0.000 0.849 14 S C -0.947 173.433 174.600 -0.366 0.000 0.390 14 S CA 0.596 58.623 58.200 -0.289 0.000 1.336 14 S CB -1.418 61.642 63.200 -0.233 0.000 0.749 14 S HN 1.316 nan 8.310 nan 0.000 1.079 15 W N 3.018 124.318 121.300 -0.000 0.000 2.475 15 W HA 0.588 5.248 4.660 -0.000 0.000 0.317 15 W C 0.766 177.285 176.519 -0.000 0.000 1.046 15 W CA 0.406 57.751 57.345 -0.000 0.000 1.215 15 W CB 1.396 30.856 29.460 -0.000 0.000 1.335 15 W HN 1.238 nan 8.180 nan 0.000 0.471 16 G N 1.020 109.933 108.800 0.189 0.000 2.236 16 G HA2 0.230 4.190 3.960 -0.000 0.000 0.231 16 G HA3 0.230 4.190 3.960 -0.000 0.000 0.231 16 G C -0.768 174.168 174.900 0.061 0.000 1.334 16 G CA -0.392 44.776 45.100 0.113 0.000 1.137 16 G HN 0.677 nan 8.290 nan 0.000 0.482 17 A N 0.033 122.878 122.820 0.041 0.000 2.429 17 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 17 A C 0.705 178.293 177.584 0.007 0.000 1.088 17 A CA 1.794 53.843 52.037 0.021 0.000 0.784 17 A CB 0.435 19.446 19.000 0.018 0.000 1.038 17 A HN 1.637 nan 8.150 nan 0.000 0.501 18 K N 0.000 120.399 120.400 -0.002 0.000 0.000 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 18 K CA 0.000 56.278 56.287 -0.016 0.000 0.000 18 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000