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_G 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 0.000 174.352 174.090 0.437 0.000 1.270 23 c CA 0.000 56.453 56.329 0.207 0.000 1.963 23 c CB 0.000 42.654 42.510 0.241 0.000 2.134 24 H N -0.100 119.191 119.070 0.368 0.000 2.502 24 H HA 0.364 4.920 4.556 -0.000 0.000 0.338 24 H C -0.695 174.769 175.328 0.226 0.000 1.155 24 H CA -0.411 55.811 56.048 0.290 0.000 1.237 24 H CB 1.472 31.302 29.762 0.114 0.000 1.534 24 H HN 0.737 nan 8.280 nan 0.000 0.523 25 W N 3.782 124.952 121.300 -0.217 0.000 2.311 25 W HA 0.034 4.694 4.660 -0.000 0.000 0.310 25 W C -0.803 175.536 176.519 -0.301 0.000 1.274 25 W CA -0.304 56.645 57.345 -0.661 0.000 1.215 25 W CB 0.898 29.845 29.460 -0.855 0.000 1.227 25 W HN 0.587 nan 8.180 nan 0.000 0.523 26 D N 6.105 125.927 120.400 -0.963 0.000 2.396 26 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 26 D C 0.769 176.573 176.300 -0.827 0.000 1.121 26 D CA -0.236 53.361 54.000 -0.671 0.000 0.853 26 D CB 0.995 41.480 40.800 -0.526 0.000 1.043 26 D HN 0.424 nan 8.370 nan 0.000 0.500 27 L N 3.682 124.626 121.223 -0.465 0.000 2.633 27 L HA -0.059 4.281 4.340 -0.000 0.000 0.235 27 L C 1.855 178.586 176.870 -0.230 0.000 1.163 27 L CA 0.430 55.105 54.840 -0.275 0.000 0.859 27 L CB -0.329 41.680 42.059 -0.083 0.000 0.973 27 L HN 0.408 nan 8.230 nan 0.000 0.451 28 L N -0.983 120.070 121.223 -0.284 0.000 2.356 28 L HA 0.062 4.402 4.340 -0.000 0.000 0.193 28 L C 2.246 178.963 176.870 -0.255 0.000 1.087 28 L CA 1.237 55.950 54.840 -0.212 0.000 0.817 28 L CB -0.227 41.728 42.059 -0.174 0.000 1.035 28 L HN 0.070 nan 8.230 nan 0.000 0.482 29 V N -2.112 117.577 119.914 -0.375 0.000 2.871 29 V HA 0.081 4.201 4.120 -0.000 0.000 0.256 29 V C 1.249 177.049 176.094 -0.491 0.000 1.082 29 V CA 0.786 62.822 62.300 -0.439 0.000 1.105 29 V CB -0.860 30.578 31.823 -0.641 0.000 0.713 29 V HN 0.648 nan 8.190 nan 0.000 0.473 30 R N 1.181 121.301 120.500 -0.633 0.000 3.423 30 R HA -0.162 4.178 4.340 -0.000 0.000 0.271 30 R C 0.319 176.166 176.300 -0.755 0.000 1.093 30 R CA 1.028 56.742 56.100 -0.643 0.000 0.730 30 R CB -2.311 27.930 30.300 -0.098 0.000 1.190 30 R HN 1.050 nan 8.270 nan 0.000 0.437 31 H N -3.498 114.954 119.070 -1.030 0.000 3.015 31 H HA 0.381 4.937 4.556 -0.000 0.000 0.282 31 H C -0.830 174.071 175.328 -0.713 0.000 1.508 31 H CA -1.304 54.328 56.048 -0.693 0.000 1.209 31 H CB 0.834 30.525 29.762 -0.118 0.000 1.869 31 H HN 0.057 nan 8.280 nan 0.000 0.591 32 W N 1.115 122.562 121.300 0.245 0.000 2.351 32 W HA 0.465 5.125 4.660 0.000 0.000 0.311 32 W C -0.517 176.122 176.519 0.200 0.000 1.168 32 W CA -0.547 56.941 57.345 0.238 0.000 1.200 32 W CB 1.601 31.223 29.460 0.269 0.000 1.221 32 W HN 0.204 nan 8.180 nan 0.000 0.519 33 V N 4.764 124.890 119.914 0.354 0.000 2.370 33 V HA 0.386 4.506 4.120 -0.000 0.000 0.279 33 V C 0.042 176.254 176.094 0.196 0.000 1.029 33 V CA -0.497 61.938 62.300 0.224 0.000 0.870 33 V CB 0.455 32.351 31.823 0.122 0.000 0.984 33 V HN 0.726 nan 8.190 nan 0.000 0.451 34 c N 0.000 118.680 118.600 0.133 0.000 2.653 34 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 34 c CA 0.000 56.377 56.329 0.080 0.000 1.963 34 c CB 0.000 42.553 42.510 0.072 0.000 2.134 34 c HN 0.000 nan 8.230 nan 0.000 0.568