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_L 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 0.000 174.395 174.090 0.508 0.000 1.270 23 c CA 0.000 56.506 56.329 0.294 0.000 1.963 23 c CB 0.000 42.664 42.510 0.258 0.000 2.134 24 H N -0.213 119.105 119.070 0.412 0.000 2.894 24 H HA 0.600 5.156 4.556 -0.000 0.000 0.368 24 H C -1.356 174.175 175.328 0.339 0.000 1.181 24 H CA -1.490 54.816 56.048 0.430 0.000 1.146 24 H CB 1.028 30.915 29.762 0.208 0.000 1.839 24 H HN 0.954 nan 8.280 nan 0.000 0.557 25 W N 3.451 124.509 121.300 -0.404 0.000 2.308 25 W HA 0.245 4.905 4.660 -0.000 0.000 0.311 25 W C -1.019 175.126 176.519 -0.624 0.000 1.088 25 W CA -0.397 56.408 57.345 -0.900 0.000 1.309 25 W CB 0.974 29.628 29.460 -1.342 0.000 1.229 25 W HN 0.644 nan 8.180 nan 0.000 0.427 26 D N 6.206 125.928 120.400 -1.130 0.000 2.339 26 D HA 0.042 4.682 4.640 -0.000 0.000 0.256 26 D C 1.142 176.828 176.300 -1.024 0.000 1.214 26 D CA -0.052 53.413 54.000 -0.892 0.000 0.877 26 D CB 0.950 41.371 40.800 -0.632 0.000 1.111 26 D HN 0.583 nan 8.370 nan 0.000 0.478 27 L N 2.706 123.572 121.223 -0.596 0.000 2.612 27 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 27 L C 1.442 178.136 176.870 -0.294 0.000 1.140 27 L CA -0.123 54.478 54.840 -0.398 0.000 0.896 27 L CB -0.248 41.730 42.059 -0.135 0.000 1.065 27 L HN 0.293 nan 8.230 nan 0.000 0.447 28 L N 0.326 121.351 121.223 -0.330 0.000 2.519 28 L HA 0.101 4.441 4.340 -0.000 0.000 0.194 28 L C 2.025 178.740 176.870 -0.258 0.000 1.072 28 L CA 1.026 55.731 54.840 -0.225 0.000 0.845 28 L CB 0.296 42.255 42.059 -0.167 0.000 1.138 28 L HN 0.065 nan 8.230 nan 0.000 0.487 29 V N -2.834 116.881 119.914 -0.331 0.000 3.608 29 V HA 0.255 4.375 4.120 -0.000 0.000 0.269 29 V C 0.809 176.555 176.094 -0.581 0.000 1.245 29 V CA -0.106 62.003 62.300 -0.319 0.000 1.138 29 V CB -0.645 31.079 31.823 -0.165 0.000 0.841 29 V HN 0.518 nan 8.190 nan 0.000 0.451 30 R N 0.990 121.021 120.500 -0.782 0.000 3.264 30 R HA -0.153 4.187 4.340 -0.000 0.000 0.251 30 R C -0.291 175.293 176.300 -1.192 0.000 0.971 30 R CA 0.947 56.406 56.100 -1.067 0.000 0.658 30 R CB -2.416 27.640 30.300 -0.406 0.000 1.095 30 R HN 0.769 nan 8.270 nan 0.000 0.443 31 H N -1.557 116.951 119.070 -0.937 0.000 2.908 31 H HA 0.347 4.903 4.556 -0.000 0.000 0.350 31 H C 0.040 175.094 175.328 -0.458 0.000 1.217 31 H CA -0.800 55.009 56.048 -0.398 0.000 1.168 31 H CB 0.602 30.281 29.762 -0.138 0.000 1.891 31 H HN 0.094 nan 8.280 nan 0.000 0.566 32 W N 0.674 122.123 121.300 0.249 0.000 2.315 32 W HA 0.434 5.094 4.660 0.000 0.000 0.316 32 W C -0.117 176.452 176.519 0.083 0.000 1.211 32 W CA -0.222 57.247 57.345 0.206 0.000 1.201 32 W CB 0.880 30.494 29.460 0.257 0.000 1.184 32 W HN 0.017 nan 8.180 nan 0.000 0.544 33 V N 4.163 124.227 119.914 0.250 0.000 2.513 33 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 33 V C -0.040 176.255 176.094 0.334 0.000 1.035 33 V CA -0.667 61.764 62.300 0.218 0.000 0.889 33 V CB 1.108 33.013 31.823 0.137 0.000 0.988 33 V HN 0.727 nan 8.190 nan 0.000 0.440 34 c N 0.000 118.727 118.600 0.212 0.000 2.653 34 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 34 c CA 0.000 56.426 56.329 0.161 0.000 1.963 34 c CB 0.000 42.583 42.510 0.122 0.000 2.134 34 c HN 0.000 nan 8.230 nan 0.000 0.568