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 1dn2_1_F DATA FIRST_RESID 1 DATA SEQUENCE DcAWHLGELV WcT 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.037 54.000 0.062 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 c N -0.123 118.526 118.600 0.082 0.000 2.913 2 c HA 1.029 5.598 4.570 -0.001 0.000 0.322 2 c C -0.183 173.928 174.090 0.035 0.000 1.292 2 c CA -0.301 56.020 56.329 -0.013 0.000 1.649 2 c CB 1.220 43.636 42.510 -0.156 0.000 2.139 2 c HN 0.857 nan 8.230 nan 0.000 0.475 3 A N 0.212 122.958 122.820 -0.124 0.000 2.386 3 A HA 0.864 5.183 4.320 -0.001 0.000 0.311 3 A C -2.034 175.461 177.584 -0.149 0.000 1.068 3 A CA -0.297 51.752 52.037 0.020 0.000 0.743 3 A CB 0.655 19.690 19.000 0.057 0.000 1.258 3 A HN 0.838 nan 8.150 nan 0.000 0.429 4 W N 0.230 121.585 121.300 0.091 0.000 2.785 4 W HA 0.565 5.225 4.660 -0.001 0.000 0.333 4 W C -0.389 176.212 176.519 0.137 0.000 1.062 4 W CA -0.247 57.156 57.345 0.097 0.000 1.233 4 W CB 1.435 30.929 29.460 0.058 0.000 1.413 4 W HN 0.814 nan 8.180 nan 0.000 0.489 5 H N 3.233 122.441 119.070 0.231 0.000 2.685 5 H HA 0.417 4.973 4.556 -0.001 0.000 0.307 5 H C 0.355 175.767 175.328 0.141 0.000 1.017 5 H CA -0.725 55.410 56.048 0.145 0.000 1.237 5 H CB 0.188 30.004 29.762 0.090 0.000 1.409 5 H HN 0.586 nan 8.280 nan 0.000 0.488 6 L N 4.621 125.757 121.223 -0.145 0.000 3.634 6 L HA -0.330 4.010 4.340 -0.001 0.000 0.423 6 L C 1.295 178.161 176.870 -0.007 0.000 1.253 6 L CA 0.838 55.589 54.840 -0.149 0.000 0.885 6 L CB -1.734 40.138 42.059 -0.312 0.000 1.789 6 L HN 1.045 nan 8.230 nan 0.000 0.904 7 G N -1.522 107.336 108.800 0.097 0.000 2.299 7 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.237 7 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.237 7 G C 0.214 175.324 174.900 0.351 0.000 1.027 7 G CA 0.424 45.609 45.100 0.141 0.000 0.619 7 G HN 0.510 nan 8.290 nan 0.000 0.513 8 E N 0.374 120.743 120.200 0.282 0.000 2.354 8 E HA 0.452 4.802 4.350 -0.001 0.000 0.269 8 E C 0.004 176.749 176.600 0.241 0.000 1.036 8 E CA -0.743 55.813 56.400 0.259 0.000 0.876 8 E CB 1.269 31.066 29.700 0.162 0.000 1.009 8 E HN 0.271 nan 8.360 nan 0.000 0.416 9 L N 4.581 125.813 121.223 0.014 0.000 2.360 9 L HA 0.003 4.342 4.340 -0.001 0.000 0.276 9 L C 0.315 177.057 176.870 -0.213 0.000 1.121 9 L CA 0.477 55.040 54.840 -0.462 0.000 0.845 9 L CB 1.040 42.742 42.059 -0.595 0.000 1.143 9 L HN 0.474 nan 8.230 nan 0.000 0.452 10 V N 5.335 125.122 119.914 -0.211 0.000 2.391 10 V HA 0.176 4.296 4.120 -0.001 0.000 0.237 10 V C 0.271 176.446 176.094 0.134 0.000 1.046 10 V CA 0.457 62.758 62.300 0.001 0.000 1.053 10 V CB 0.076 31.920 31.823 0.036 0.000 0.704 10 V HN 0.818 nan 8.190 nan 0.000 0.475 11 W N -1.484 119.678 121.300 -0.230 0.000 3.161 11 W HA 0.453 5.113 4.660 -0.000 0.000 0.314 11 W C -2.274 174.134 176.519 -0.185 0.000 1.245 11 W CA -0.871 56.370 57.345 -0.174 0.000 1.191 11 W CB 1.736 31.130 29.460 -0.110 0.000 1.392 11 W HN 0.056 nan 8.180 nan 0.000 0.568 12 c N 2.376 120.771 118.600 -0.341 0.000 2.535 12 c HA 0.555 5.124 4.570 -0.001 0.000 0.319 12 c C 0.802 174.822 174.090 -0.116 0.000 1.171 12 c CA -0.298 55.925 56.329 -0.177 0.000 1.394 12 c CB 1.093 43.464 42.510 -0.232 0.000 1.990 12 c HN 0.528 nan 8.230 nan 0.000 0.466 13 T N 0.000 114.584 114.554 0.049 0.000 0.000 13 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 13 T CA 0.000 62.147 62.100 0.079 0.000 0.000 13 T CB 0.000 68.934 68.868 0.110 0.000 0.000 13 T HN 0.000 nan 8.240 nan 0.000 0.000