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_J 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 0.000 174.386 174.090 0.493 0.000 1.270 23 c CA 0.000 56.535 56.329 0.344 0.000 1.963 23 c CB 0.000 42.633 42.510 0.204 0.000 2.134 24 H N 0.144 119.402 119.070 0.313 0.000 2.523 24 H HA 0.322 4.878 4.556 0.000 0.000 0.345 24 H C -0.229 175.196 175.328 0.162 0.000 1.261 24 H CA -0.338 55.868 56.048 0.265 0.000 1.343 24 H CB 1.397 31.219 29.762 0.101 0.000 1.650 24 H HN 0.672 nan 8.280 nan 0.000 0.591 25 W N 1.825 122.939 121.300 -0.308 0.000 2.315 25 W HA 0.066 4.726 4.660 -0.000 0.000 0.316 25 W C -0.868 175.490 176.519 -0.268 0.000 1.211 25 W CA -0.257 56.680 57.345 -0.680 0.000 1.201 25 W CB 1.033 29.977 29.460 -0.860 0.000 1.184 25 W HN 0.520 nan 8.180 nan 0.000 0.544 26 D N 5.761 125.584 120.400 -0.962 0.000 2.440 26 D HA 0.156 4.796 4.640 0.000 0.000 0.239 26 D C 0.783 176.491 176.300 -0.985 0.000 1.084 26 D CA -0.268 53.300 54.000 -0.720 0.000 0.843 26 D CB 1.297 41.764 40.800 -0.555 0.000 1.097 26 D HN 0.444 nan 8.370 nan 0.000 0.531 27 L N 3.447 124.345 121.223 -0.542 0.000 2.376 27 L HA -0.071 4.269 4.340 0.000 0.000 0.219 27 L C 2.051 178.772 176.870 -0.248 0.000 1.133 27 L CA 0.384 55.041 54.840 -0.305 0.000 0.816 27 L CB -0.187 41.852 42.059 -0.033 0.000 0.933 27 L HN 0.388 nan 8.230 nan 0.000 0.449 28 L N -0.247 120.808 121.223 -0.281 0.000 2.071 28 L HA -0.040 4.300 4.340 0.000 0.000 0.201 28 L C 2.435 179.158 176.870 -0.245 0.000 1.076 28 L CA 1.680 56.396 54.840 -0.206 0.000 0.755 28 L CB -0.348 41.607 42.059 -0.173 0.000 0.915 28 L HN 0.124 nan 8.230 nan 0.000 0.445 29 V N -2.183 117.516 119.914 -0.360 0.000 2.809 29 V HA 0.008 4.128 4.120 0.000 0.000 0.256 29 V C 1.435 177.276 176.094 -0.421 0.000 1.080 29 V CA 0.892 62.953 62.300 -0.398 0.000 1.102 29 V CB -0.937 30.536 31.823 -0.584 0.000 0.705 29 V HN 0.668 nan 8.190 nan 0.000 0.475 30 R N 1.371 121.515 120.500 -0.592 0.000 3.332 30 R HA -0.167 4.173 4.340 0.000 0.000 0.263 30 R C 0.126 176.077 176.300 -0.581 0.000 1.053 30 R CA 1.033 56.770 56.100 -0.606 0.000 0.705 30 R CB -2.083 28.181 30.300 -0.061 0.000 1.166 30 R HN 1.082 nan 8.270 nan 0.000 0.427 31 H N -3.306 115.223 119.070 -0.902 0.000 3.068 31 H HA 0.147 4.703 4.556 0.000 0.000 0.342 31 H C -0.925 174.199 175.328 -0.341 0.000 1.284 31 H CA -1.219 54.578 56.048 -0.418 0.000 1.181 31 H CB 0.589 30.330 29.762 -0.035 0.000 1.898 31 H HN 0.075 nan 8.280 nan 0.000 0.540 32 W N 2.121 123.580 121.300 0.264 0.000 2.210 32 W HA 0.391 5.051 4.660 0.000 0.000 0.330 32 W C -0.182 176.454 176.519 0.194 0.000 1.334 32 W CA 0.019 57.510 57.345 0.242 0.000 1.227 32 W CB 0.814 30.441 29.460 0.278 0.000 1.178 32 W HN 0.287 nan 8.180 nan 0.000 0.560 33 V N 4.292 124.402 119.914 0.327 0.000 2.540 33 V HA 0.502 4.622 4.120 0.000 0.000 0.302 33 V C -0.049 176.185 176.094 0.233 0.000 1.035 33 V CA -0.875 61.550 62.300 0.209 0.000 0.873 33 V CB 1.064 32.917 31.823 0.051 0.000 0.992 33 V HN 0.750 nan 8.190 nan 0.000 0.428 34 c N 0.000 118.706 118.600 0.176 0.000 2.653 34 c HA 0.000 4.570 4.570 0.000 0.000 0.325 34 c CA 0.000 56.418 56.329 0.149 0.000 1.963 34 c CB 0.000 42.594 42.510 0.140 0.000 2.134 34 c HN 0.000 nan 8.230 nan 0.000 0.568