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 1sbw_1_I DATA FIRST_RESID 15 DATA SEQUENCE SCRcTKSIPP QcHCA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.617 174.600 0.029 0.000 1.055 15 S CA 0.000 58.213 58.200 0.021 0.000 1.107 15 S CB 0.000 63.209 63.200 0.015 0.000 0.593 16 C N 3.519 122.833 119.300 0.022 0.000 2.677 16 C HA 0.399 4.859 4.460 0.000 0.000 0.398 16 C C 0.706 175.706 174.990 0.016 0.000 1.378 16 C CA 0.018 59.048 59.018 0.020 0.000 1.543 16 C CB -2.196 25.549 27.740 0.007 0.000 2.356 16 C HN 0.720 nan 8.230 nan 0.000 0.609 17 R N 4.802 125.319 120.500 0.028 0.000 2.637 17 R HA 0.834 5.174 4.340 0.000 0.000 0.291 17 R C -1.189 175.101 176.300 -0.017 0.000 0.963 17 R CA -0.552 55.561 56.100 0.022 0.000 0.901 17 R CB 0.601 30.933 30.300 0.054 0.000 1.160 17 R HN 0.553 nan 8.270 nan 0.000 0.457 18 c N 1.489 120.071 118.600 -0.029 0.000 2.712 18 c HA 0.564 5.134 4.570 0.000 0.000 0.308 18 c C 0.451 174.518 174.090 -0.038 0.000 1.201 18 c CA -0.646 55.642 56.329 -0.068 0.000 1.554 18 c CB 2.092 44.565 42.510 -0.062 0.000 2.117 18 c HN 0.981 nan 8.230 nan 0.000 0.480 19 T N -0.459 114.065 114.554 -0.050 0.000 2.813 19 T HA 0.257 4.607 4.350 0.000 0.000 0.297 19 T C 0.059 174.747 174.700 -0.020 0.000 1.036 19 T CA -0.278 61.811 62.100 -0.018 0.000 1.044 19 T CB 0.418 69.279 68.868 -0.012 0.000 0.993 19 T HN 0.696 nan 8.240 nan 0.000 0.535 20 K N 1.450 121.844 120.400 -0.009 0.000 2.969 20 K HA 0.236 4.556 4.320 0.000 0.000 0.222 20 K C 0.406 177.001 176.600 -0.008 0.000 1.172 20 K CA -0.460 55.822 56.287 -0.009 0.000 1.192 20 K CB 0.079 32.577 32.500 -0.005 0.000 1.111 20 K HN 0.736 nan 8.250 nan 0.000 0.457 21 S N -0.388 115.305 115.700 -0.011 0.000 2.745 21 S HA 0.541 5.011 4.470 0.000 0.000 0.292 21 S C 0.096 174.689 174.600 -0.012 0.000 1.133 21 S CA -0.905 57.290 58.200 -0.009 0.000 0.998 21 S CB 1.267 64.463 63.200 -0.008 0.000 1.087 21 S HN 0.137 nan 8.310 nan 0.000 0.551 22 I N 2.450 123.014 120.570 -0.009 0.000 2.390 22 I HA 0.356 4.526 4.170 0.000 0.000 0.283 22 I C -1.930 174.181 176.117 -0.009 0.000 1.016 22 I CA -1.688 59.606 61.300 -0.010 0.000 1.151 22 I CB 1.471 39.467 38.000 -0.007 0.000 1.293 22 I HN 0.632 nan 8.210 nan 0.000 0.458 23 P HA 0.490 nan 4.420 nan 0.000 0.281 23 P C -2.815 174.470 177.300 -0.024 0.000 1.264 23 P CA -1.579 61.511 63.100 -0.017 0.000 0.824 23 P CB 0.456 32.145 31.700 -0.017 0.000 1.092 24 P HA 0.172 nan 4.420 nan 0.000 0.274 24 P C -0.899 176.359 177.300 -0.070 0.000 1.237 24 P CA -0.127 62.945 63.100 -0.046 0.000 0.793 24 P CB 0.798 32.470 31.700 -0.046 0.000 0.977 25 Q N 0.602 120.341 119.800 -0.101 0.000 2.357 25 Q HA 0.433 4.773 4.340 0.000 0.000 0.266 25 Q C -0.856 174.942 176.000 -0.337 0.000 1.021 25 Q CA -0.478 55.221 55.803 -0.174 0.000 0.784 25 Q CB 1.159 29.827 28.738 -0.117 0.000 1.243 25 Q HN 0.446 nan 8.270 nan 0.000 0.465 26 c N 2.519 120.894 118.600 -0.375 0.000 2.397 26 c HA 0.683 5.253 4.570 0.000 0.000 0.343 26 c C -0.073 173.691 174.090 -0.544 0.000 1.188 26 c CA -0.659 55.435 56.329 -0.391 0.000 1.992 26 c CB 0.572 42.985 42.510 -0.162 0.000 2.358 26 c HN 0.822 nan 8.230 nan 0.000 0.518 27 H N -0.917 118.153 119.070 -0.000 0.000 2.959 27 H HA 0.627 5.183 4.556 -0.000 0.000 0.296 27 H C -1.049 174.279 175.328 -0.000 0.000 1.421 27 H CA -0.620 55.428 56.048 -0.000 0.000 1.206 27 H CB 1.366 31.128 29.762 -0.000 0.000 1.891 27 H HN 0.702 nan 8.280 nan 0.000 0.573 28 C N 0.938 120.327 119.300 0.149 0.000 2.609 28 C HA 0.861 5.321 4.460 0.000 0.000 0.313 28 C C -0.732 174.291 174.990 0.055 0.000 1.175 28 C CA 0.613 59.675 59.018 0.074 0.000 1.434 28 C CB -0.046 27.723 27.740 0.048 0.000 2.005 28 C HN 0.990 nan 8.230 nan 0.000 0.471 29 A N 0.000 122.843 122.820 0.039 0.000 0.000 29 A HA 0.000 4.320 4.320 0.000 0.000 0.000 29 A CA 0.000 nan 52.037 nan 0.000 0.000 29 A CB 0.000 19.000 19.000 0.000 0.000 0.000 29 A HN 0.000 nan 8.150 nan 0.000 0.000