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_K 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 0.000 174.392 174.090 0.503 0.000 1.270 23 c CA 0.000 56.535 56.329 0.342 0.000 1.963 23 c CB 0.000 42.720 42.510 0.351 0.000 2.134 24 H N -1.037 118.228 119.070 0.325 0.000 2.935 24 H HA 0.325 4.881 4.556 0.000 0.000 0.297 24 H C -1.996 173.188 175.328 -0.240 0.000 1.423 24 H CA -0.738 55.405 56.048 0.158 0.000 1.161 24 H CB 0.064 29.864 29.762 0.063 0.000 1.841 24 H HN 0.993 nan 8.280 nan 0.000 0.506 25 W N 2.858 123.618 121.300 -0.899 0.000 2.332 25 W HA 0.273 4.933 4.660 -0.000 0.000 0.306 25 W C -0.920 175.177 176.519 -0.702 0.000 1.149 25 W CA -0.054 56.628 57.345 -1.105 0.000 1.271 25 W CB 1.000 29.884 29.460 -0.959 0.000 1.243 25 W HN 0.628 nan 8.180 nan 0.000 0.459 26 D N 5.958 125.591 120.400 -1.278 0.000 2.313 26 D HA 0.078 4.718 4.640 0.000 0.000 0.239 26 D C 1.078 176.830 176.300 -0.913 0.000 1.142 26 D CA -0.056 53.431 54.000 -0.855 0.000 0.847 26 D CB 1.117 41.536 40.800 -0.635 0.000 1.082 26 D HN 0.507 nan 8.370 nan 0.000 0.480 27 L N 3.697 124.644 121.223 -0.460 0.000 2.156 27 L HA -0.124 4.216 4.340 0.000 0.000 0.208 27 L C 2.171 178.932 176.870 -0.181 0.000 1.095 27 L CA 0.363 55.062 54.840 -0.235 0.000 0.770 27 L CB -0.251 41.795 42.059 -0.021 0.000 0.914 27 L HN 0.415 nan 8.230 nan 0.000 0.439 28 L N 0.255 121.369 121.223 -0.181 0.000 2.007 28 L HA -0.099 4.241 4.340 0.000 0.000 0.205 28 L C 2.304 179.082 176.870 -0.153 0.000 1.073 28 L CA 1.822 56.588 54.840 -0.123 0.000 0.744 28 L CB -0.320 41.683 42.059 -0.094 0.000 0.898 28 L HN 0.136 nan 8.230 nan 0.000 0.435 29 V N -2.626 117.161 119.914 -0.211 0.000 3.573 29 V HA 0.158 4.278 4.120 0.000 0.000 0.270 29 V C 1.238 177.183 176.094 -0.249 0.000 1.221 29 V CA 0.361 62.547 62.300 -0.189 0.000 1.163 29 V CB -1.181 30.558 31.823 -0.141 0.000 0.847 29 V HN 0.655 nan 8.190 nan 0.000 0.468 30 R N 0.917 121.163 120.500 -0.424 0.000 3.264 30 R HA -0.204 4.136 4.340 0.000 0.000 0.251 30 R C 0.085 176.005 176.300 -0.633 0.000 0.971 30 R CA 1.299 57.104 56.100 -0.492 0.000 0.658 30 R CB -2.358 27.923 30.300 -0.031 0.000 1.095 30 R HN 1.040 nan 8.270 nan 0.000 0.443 31 H N -1.973 116.353 119.070 -1.240 0.000 3.060 31 H HA 0.117 4.673 4.556 0.000 0.000 0.330 31 H C -1.152 173.814 175.328 -0.603 0.000 1.305 31 H CA -0.898 54.785 56.048 -0.608 0.000 1.209 31 H CB 0.710 30.319 29.762 -0.255 0.000 1.913 31 H HN 0.150 nan 8.280 nan 0.000 0.534 32 W N 3.817 124.637 121.300 -0.800 0.000 2.419 32 W HA 0.388 5.048 4.660 0.000 0.000 0.312 32 W C -0.196 175.944 176.519 -0.631 0.000 1.323 32 W CA -0.241 56.798 57.345 -0.510 0.000 1.293 32 W CB 0.853 30.194 29.460 -0.197 0.000 1.324 32 W HN 0.187 nan 8.180 nan 0.000 0.512 33 V N 5.670 125.421 119.914 -0.273 0.000 2.350 33 V HA 0.268 4.388 4.120 0.000 0.000 0.276 33 V C 0.267 176.421 176.094 0.100 0.000 1.028 33 V CA -0.766 61.460 62.300 -0.124 0.000 0.860 33 V CB 0.361 32.080 31.823 -0.173 0.000 0.990 33 V HN 0.641 nan 8.190 nan 0.000 0.453 34 c N 0.000 118.665 118.600 0.109 0.000 2.653 34 c HA 0.000 4.570 4.570 0.000 0.000 0.325 34 c CA 0.000 56.409 56.329 0.133 0.000 1.963 34 c CB 0.000 42.565 42.510 0.092 0.000 2.134 34 c HN 0.000 nan 8.230 nan 0.000 0.568