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 1yn7_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSLENFAAYV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 S N 4.069 119.775 115.700 0.010 0.000 2.585 2 S HA 0.607 5.077 4.470 0.001 0.000 0.273 2 S C 0.126 174.735 174.600 0.015 0.000 1.339 2 S CA -0.638 57.570 58.200 0.012 0.000 1.028 2 S CB 0.777 63.984 63.200 0.013 0.000 0.906 2 S HN 1.108 nan 8.310 nan 0.000 0.528 3 L N 0.805 122.038 121.223 0.017 0.000 2.375 3 L HA 0.519 4.860 4.340 0.001 0.000 0.271 3 L C -0.243 176.643 176.870 0.027 0.000 1.107 3 L CA 0.124 54.976 54.840 0.021 0.000 0.806 3 L CB 0.703 42.775 42.059 0.021 0.000 1.146 3 L HN 0.796 nan 8.230 nan 0.000 0.447 4 E N 3.624 123.843 120.200 0.032 0.000 2.129 4 E HA 0.290 4.640 4.350 0.001 0.000 0.268 4 E C -0.802 175.829 176.600 0.051 0.000 0.900 4 E CA -0.448 55.973 56.400 0.035 0.000 0.755 4 E CB 0.734 30.451 29.700 0.028 0.000 1.117 4 E HN 0.730 nan 8.360 nan 0.000 0.410 5 N N 1.873 120.606 118.700 0.055 0.000 2.374 5 N HA -0.054 4.687 4.740 0.001 0.000 0.241 5 N C -0.252 175.318 175.510 0.100 0.000 1.262 5 N CA -0.043 53.055 53.050 0.079 0.000 0.880 5 N CB 0.430 38.960 38.487 0.072 0.000 1.105 5 N HN 0.296 nan 8.380 nan 0.000 0.438 6 F N 1.276 121.196 119.950 -0.050 0.000 2.496 6 F HA 0.133 4.660 4.527 0.000 0.000 0.344 6 F C 1.339 177.053 175.800 -0.143 0.000 1.155 6 F CA -0.447 57.508 58.000 -0.077 0.000 1.302 6 F CB 0.386 39.346 39.000 -0.065 0.000 1.159 6 F HN 0.577 nan 8.300 nan 0.000 0.595 7 A N 4.415 126.711 122.820 -0.873 0.000 1.948 7 A HA 0.047 4.368 4.320 0.001 0.000 0.220 7 A C 1.313 178.389 177.584 -0.846 0.000 1.177 7 A CA 1.193 52.752 52.037 -0.797 0.000 0.636 7 A CB -1.543 16.982 19.000 -0.791 0.000 0.815 7 A HN 1.012 nan 8.150 nan 0.000 0.449 8 A N -0.456 121.953 122.820 -0.686 0.000 2.491 8 A HA 0.467 4.788 4.320 0.001 0.000 0.261 8 A C -0.117 177.334 177.584 -0.221 0.000 1.101 8 A CA -0.305 51.537 52.037 -0.326 0.000 0.772 8 A CB -0.413 18.628 19.000 0.068 0.000 1.043 8 A HN 0.424 nan 8.150 nan 0.000 0.501 9 Y N 1.741 122.049 120.300 0.012 0.000 2.282 9 Y HA 0.356 4.906 4.550 0.000 0.000 0.335 9 Y C 1.294 177.216 175.900 0.036 0.000 1.335 9 Y CA -0.748 57.365 58.100 0.021 0.000 1.529 9 Y CB 0.165 38.627 38.460 0.003 0.000 1.429 9 Y HN 0.429 nan 8.280 nan 0.000 0.563 10 V N 0.000 120.043 119.914 0.216 0.000 2.409 10 V HA 0.000 4.120 4.120 0.001 0.000 0.244 10 V CA 0.000 62.374 62.300 0.124 0.000 1.235 10 V CB 0.000 31.876 31.823 0.088 0.000 1.184 10 V HN 0.000 nan 8.190 nan 0.000 0.556