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 1osg_1_H DATA FIRST_RESID 23 DATA SEQUENCE cHWDLLVRHW Vc 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 23 c HA 0.000 nan 4.570 nan 0.000 0.325 23 c C 0.000 174.348 174.090 0.430 0.000 1.270 23 c CA 0.000 56.470 56.329 0.235 0.000 1.963 23 c CB 0.000 42.618 42.510 0.180 0.000 2.134 24 H N -0.286 119.050 119.070 0.445 0.000 3.046 24 H HA 0.287 4.843 4.556 -0.000 0.000 0.363 24 H C -1.581 173.990 175.328 0.405 0.000 1.203 24 H CA -0.275 56.047 56.048 0.457 0.000 1.169 24 H CB 1.543 31.435 29.762 0.217 0.000 1.851 24 H HN 0.865 nan 8.280 nan 0.000 0.546 25 W N 5.795 126.731 121.300 -0.607 0.000 2.345 25 W HA 0.092 4.752 4.660 -0.000 0.000 0.308 25 W C -0.669 175.571 176.519 -0.465 0.000 1.273 25 W CA -0.084 56.711 57.345 -0.917 0.000 1.243 25 W CB 0.685 29.397 29.460 -1.247 0.000 1.260 25 W HN 0.596 nan 8.180 nan 0.000 0.509 26 D N 6.394 126.298 120.400 -0.826 0.000 2.393 26 D HA 0.051 4.691 4.640 -0.000 0.000 0.232 26 D C 1.317 177.163 176.300 -0.756 0.000 1.192 26 D CA -0.009 53.660 54.000 -0.552 0.000 0.882 26 D CB 0.760 41.332 40.800 -0.379 0.000 1.038 26 D HN 0.499 nan 8.370 nan 0.000 0.499 27 L N 3.429 124.401 121.223 -0.418 0.000 2.353 27 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 27 L C 1.981 178.722 176.870 -0.216 0.000 1.133 27 L CA 0.436 55.121 54.840 -0.257 0.000 0.798 27 L CB -0.228 41.798 42.059 -0.055 0.000 0.922 27 L HN 0.407 nan 8.230 nan 0.000 0.445 28 L N -0.197 120.895 121.223 -0.218 0.000 2.187 28 L HA -0.017 4.323 4.340 -0.000 0.000 0.197 28 L C 2.266 179.035 176.870 -0.168 0.000 1.090 28 L CA 1.372 56.124 54.840 -0.146 0.000 0.781 28 L CB -0.236 41.763 42.059 -0.100 0.000 0.956 28 L HN 0.067 nan 8.230 nan 0.000 0.463 29 V N -2.204 117.590 119.914 -0.200 0.000 3.380 29 V HA 0.103 4.223 4.120 -0.000 0.000 0.268 29 V C 1.047 176.996 176.094 -0.243 0.000 1.168 29 V CA 0.301 62.511 62.300 -0.151 0.000 1.156 29 V CB -1.334 30.436 31.823 -0.090 0.000 0.785 29 V HN 0.602 nan 8.190 nan 0.000 0.487 30 R N 0.792 120.989 120.500 -0.504 0.000 3.127 30 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 30 R C -0.087 175.610 176.300 -1.005 0.000 0.896 30 R CA 0.830 56.467 56.100 -0.772 0.000 0.624 30 R CB -1.768 28.363 30.300 -0.282 0.000 1.154 30 R HN 0.810 nan 8.270 nan 0.000 0.474 31 H N -1.836 116.526 119.070 -1.180 0.000 2.933 31 H HA 0.249 4.805 4.556 -0.000 0.000 0.310 31 H C -0.595 174.359 175.328 -0.623 0.000 1.351 31 H CA -0.737 54.956 56.048 -0.591 0.000 1.137 31 H CB 0.725 30.356 29.762 -0.219 0.000 1.853 31 H HN 0.146 nan 8.280 nan 0.000 0.539 32 W N 0.868 122.271 121.300 0.171 0.000 2.365 32 W HA 0.495 5.155 4.660 0.000 0.000 0.316 32 W C -0.307 176.259 176.519 0.078 0.000 1.164 32 W CA -0.379 57.076 57.345 0.183 0.000 1.204 32 W CB 1.160 30.774 29.460 0.257 0.000 1.213 32 W HN 0.027 nan 8.180 nan 0.000 0.539 33 V N 4.375 124.486 119.914 0.328 0.000 2.444 33 V HA 0.390 4.510 4.120 -0.000 0.000 0.294 33 V C -0.157 176.067 176.094 0.218 0.000 1.022 33 V CA -0.712 61.702 62.300 0.191 0.000 0.850 33 V CB 0.876 32.763 31.823 0.106 0.000 0.992 33 V HN 0.712 nan 8.190 nan 0.000 0.426 34 c N 0.000 118.689 118.600 0.149 0.000 2.653 34 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 34 c CA 0.000 56.400 56.329 0.118 0.000 1.963 34 c CB 0.000 42.566 42.510 0.094 0.000 2.134 34 c HN 0.000 nan 8.230 nan 0.000 0.568