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 3l9l_1_C DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.759 174.700 0.099 0.000 1.109 5 T CA 0.000 62.153 62.100 0.088 0.000 1.349 5 T CB 0.000 68.941 68.868 0.121 0.000 0.612 6 T N 0.327 114.942 114.554 0.101 0.000 2.720 6 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 6 T C 1.402 176.191 174.700 0.149 0.000 1.037 6 T CA 2.165 64.325 62.100 0.100 0.000 1.144 6 T CB -0.724 68.190 68.868 0.076 0.000 0.864 6 T HN 0.621 nan 8.240 nan 0.000 0.444 7 Y N 2.261 122.602 120.300 0.069 0.000 2.097 7 Y HA -0.138 4.411 4.550 -0.002 0.000 0.282 7 Y C 2.548 178.528 175.900 0.134 0.000 1.152 7 Y CA 1.122 59.287 58.100 0.109 0.000 1.136 7 Y CB -0.887 37.616 38.460 0.071 0.000 0.975 7 Y HN 0.179 nan 8.280 nan 0.000 0.498 8 A N 0.252 123.105 122.820 0.055 0.000 1.908 8 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 8 A C 1.975 179.509 177.584 -0.083 0.000 1.181 8 A CA 2.078 54.084 52.037 -0.053 0.000 0.627 8 A CB -0.937 18.095 19.000 0.053 0.000 0.818 8 A HN 0.592 nan 8.150 nan 0.000 0.445 9 D N -1.049 119.348 120.400 -0.005 0.000 2.104 9 D HA -0.153 4.485 4.640 -0.003 0.000 0.194 9 D C 1.621 177.924 176.300 0.005 0.000 0.994 9 D CA 1.371 55.375 54.000 0.006 0.000 0.830 9 D CB -0.522 40.305 40.800 0.044 0.000 0.959 9 D HN 0.463 nan 8.370 nan 0.000 0.452 10 F N 2.199 122.065 119.950 -0.141 0.000 2.095 10 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 10 F C 2.198 177.884 175.800 -0.190 0.000 1.104 10 F CA 1.109 59.021 58.000 -0.147 0.000 1.232 10 F CB -0.513 38.405 39.000 -0.137 0.000 0.987 10 F HN -0.033 nan 8.300 nan 0.000 0.475 11 I N -1.142 119.172 120.570 -0.426 0.000 2.700 11 I HA 0.003 4.172 4.170 -0.003 0.000 0.261 11 I C 1.748 177.665 176.117 -0.333 0.000 1.219 11 I CA 1.420 62.431 61.300 -0.481 0.000 1.463 11 I CB -0.959 36.788 38.000 -0.421 0.000 1.092 11 I HN 0.148 nan 8.210 nan 0.000 0.452 12 A N 1.117 123.790 122.820 -0.246 0.000 2.387 12 A HA 0.179 4.497 4.320 -0.003 0.000 0.234 12 A C 2.200 179.694 177.584 -0.150 0.000 1.253 12 A CA 0.471 52.411 52.037 -0.161 0.000 0.894 12 A CB -0.411 18.528 19.000 -0.102 0.000 0.963 12 A HN 0.564 nan 8.150 nan 0.000 0.508 13 S N -1.380 114.196 115.700 -0.207 0.000 2.461 13 S HA 0.292 4.760 4.470 -0.003 0.000 0.228 13 S C 1.617 176.135 174.600 -0.138 0.000 1.005 13 S CA 1.274 59.385 58.200 -0.148 0.000 0.942 13 S CB -0.334 62.786 63.200 -0.135 0.000 0.776 13 S HN 1.807 nan 8.310 nan 0.000 0.514 14 G N 1.423 110.114 108.800 -0.182 0.000 2.176 14 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.253 14 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.253 14 G C 0.413 175.236 174.900 -0.127 0.000 0.979 14 G CA 0.175 45.197 45.100 -0.131 0.000 0.641 14 G HN 0.571 nan 8.290 nan 0.000 0.530 15 R N 0.309 120.702 120.500 -0.179 0.000 2.834 15 R HA 0.314 4.653 4.340 -0.003 0.000 0.362 15 R C 1.538 177.740 176.300 -0.162 0.000 1.147 15 R CA 0.538 56.573 56.100 -0.108 0.000 1.125 15 R CB 0.244 30.539 30.300 -0.008 0.000 1.361 15 R HN 0.378 nan 8.270 nan 0.000 0.598 16 T N -3.856 110.527 114.554 -0.285 0.000 3.060 16 T HA 0.153 4.501 4.350 -0.003 0.000 0.249 16 T C 1.068 175.745 174.700 -0.038 0.000 1.079 16 T CA 0.034 61.965 62.100 -0.282 0.000 1.013 16 T CB 0.705 69.302 68.868 -0.451 0.000 0.975 16 T HN 0.229 nan 8.240 nan 0.000 0.518 17 G N 0.926 109.703 108.800 -0.039 0.000 2.537 17 G HA2 0.516 4.475 3.960 -0.003 0.000 0.297 17 G HA3 0.516 4.475 3.960 -0.003 0.000 0.297 17 G C -0.560 174.354 174.900 0.025 0.000 1.310 17 G CA -1.315 43.783 45.100 -0.003 0.000 1.027 17 G HN 0.381 nan 8.290 nan 0.000 0.505 18 R N 0.099 120.613 120.500 0.022 0.000 2.480 18 R HA 0.094 4.432 4.340 -0.003 0.000 0.303 18 R C -0.098 176.218 176.300 0.026 0.000 0.985 18 R CA 0.374 56.491 56.100 0.028 0.000 1.051 18 R CB 0.433 30.745 30.300 0.021 0.000 0.935 18 R HN 0.327 nan 8.270 nan 0.000 0.410 19 R N 2.511 123.032 120.500 0.035 0.000 2.254 19 R HA 0.169 4.507 4.340 -0.003 0.000 0.318 19 R C -0.152 176.166 176.300 0.029 0.000 1.031 19 R CA -0.658 55.462 56.100 0.033 0.000 0.905 19 R CB 0.708 31.035 30.300 0.044 0.000 1.050 19 R HN 0.471 nan 8.270 nan 0.000 0.456 20 N N 1.079 119.795 118.700 0.027 0.000 2.483 20 N HA 0.207 4.945 4.740 -0.003 0.000 0.269 20 N C -0.243 175.288 175.510 0.034 0.000 1.209 20 N CA -0.178 52.891 53.050 0.031 0.000 0.969 20 N CB 1.067 39.573 38.487 0.032 0.000 1.173 20 N HN 0.620 nan 8.380 nan 0.000 0.475 21 A N 0.968 123.810 122.820 0.037 0.000 2.332 21 A HA 0.386 4.704 4.320 -0.003 0.000 0.258 21 A C 0.700 178.312 177.584 0.047 0.000 1.087 21 A CA -0.597 51.460 52.037 0.033 0.000 0.802 21 A CB -0.163 18.852 19.000 0.025 0.000 1.042 21 A HN 0.719 nan 8.150 nan 0.000 0.489 22 I N -0.450 120.142 120.570 0.037 0.000 2.638 22 I HA 0.391 4.559 4.170 -0.003 0.000 0.286 22 I C 0.225 176.382 176.117 0.068 0.000 1.088 22 I CA -0.245 61.086 61.300 0.052 0.000 1.397 22 I CB 0.583 38.602 38.000 0.031 0.000 1.414 22 I HN 0.736 nan 8.210 nan 0.000 0.566 23 H N 0.000 119.072 119.070 0.003 0.000 2.539 23 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 23 H CA 0.000 56.050 56.048 0.003 0.000 1.023 23 H CB 0.000 29.763 29.762 0.002 0.000 1.292 23 H HN 0.000 nan 8.280 nan 0.000 0.496