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 3c00_1_A DATA FIRST_RESID 244 DATA SEQUENCE IQSTSLANNI KKSTVIVKN 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 244 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 244 I C 0.000 176.117 176.117 -0.000 0.000 1.063 244 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 244 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 245 Q N 1.820 121.620 119.800 -0.000 0.000 1.975 245 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 245 Q C 2.100 178.100 176.000 -0.000 0.000 0.990 245 Q CA 2.821 58.624 55.803 -0.000 0.000 0.845 245 Q CB -0.012 28.726 28.738 -0.000 0.000 0.913 245 Q HN 0.867 9.137 8.270 -0.000 0.000 0.420 246 S N 0.215 115.915 115.700 -0.000 0.000 2.365 246 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 246 S C 2.148 176.748 174.600 -0.000 0.000 1.039 246 S CA 2.012 60.212 58.200 -0.000 0.000 1.033 246 S CB -1.238 61.962 63.200 -0.000 0.000 0.887 246 S HN 0.594 8.904 8.310 -0.000 0.000 0.447 247 T N 0.859 115.413 114.554 -0.000 0.000 2.857 247 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 247 T C 2.162 176.862 174.700 -0.000 0.000 1.048 247 T CA 1.484 63.584 62.100 -0.000 0.000 1.139 247 T CB -1.109 67.759 68.868 -0.000 0.000 0.874 247 T HN 0.672 8.912 8.240 -0.000 0.000 0.455 248 S N 2.182 117.882 115.700 -0.000 0.000 2.383 248 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 248 S C 1.968 176.568 174.600 -0.000 0.000 1.026 248 S CA 0.866 59.066 58.200 -0.000 0.000 0.981 248 S CB -0.855 62.345 63.200 -0.000 0.000 0.818 248 S HN 0.339 8.649 8.310 -0.000 0.000 0.472 249 L N 2.386 123.609 121.223 -0.000 0.000 2.017 249 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 249 L C 2.661 179.531 176.870 -0.000 0.000 1.073 249 L CA 1.696 56.536 54.840 -0.000 0.000 0.745 249 L CB -1.370 40.689 42.059 -0.000 0.000 0.894 249 L HN 0.317 8.547 8.230 -0.000 0.000 0.432 250 A N -0.338 122.482 122.820 -0.000 0.000 1.883 250 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 250 A C 2.136 179.720 177.584 -0.000 0.000 1.186 250 A CA 2.071 54.108 52.037 -0.000 0.000 0.624 250 A CB -0.879 18.121 19.000 -0.000 0.000 0.822 250 A HN 0.603 8.753 8.150 -0.000 0.000 0.444 251 N N -0.177 118.523 118.700 -0.000 0.000 2.188 251 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 251 N C 1.604 177.114 175.510 -0.000 0.000 1.018 251 N CA 1.535 54.584 53.050 -0.000 0.000 0.858 251 N CB -0.555 37.932 38.487 -0.000 0.000 0.989 251 N HN 0.710 9.090 8.380 -0.000 0.000 0.426 252 N N 0.936 119.636 118.700 -0.000 0.000 2.250 252 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 252 N C 1.074 176.584 175.510 -0.000 0.000 1.017 252 N CA 0.688 53.738 53.050 -0.000 0.000 0.866 252 N CB 0.056 38.543 38.487 -0.000 0.000 0.985 252 N HN 0.359 8.739 8.380 -0.000 0.000 0.429 253 I N -2.093 118.477 120.570 -0.000 0.000 3.856 253 I HA 0.300 4.470 4.170 -0.000 0.000 0.333 253 I C 0.897 177.014 176.117 -0.000 0.000 1.525 253 I CA -0.397 60.903 61.300 -0.000 0.000 1.173 253 I CB 0.268 38.268 38.000 -0.000 0.000 1.175 253 I HN 0.032 8.242 8.210 -0.000 0.000 0.424 254 K N 1.964 122.364 120.400 -0.000 0.000 2.361 254 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 254 K C 1.562 178.162 176.600 -0.000 0.000 1.039 254 K CA 0.487 56.774 56.287 -0.000 0.000 1.001 254 K CB -0.144 32.356 32.500 -0.000 0.000 0.795 254 K HN 0.520 8.770 8.250 -0.000 0.000 0.495 255 K N 0.961 121.361 120.400 -0.000 0.000 2.444 255 K HA 0.154 4.474 4.320 -0.000 0.000 0.193 255 K C -0.199 176.401 176.600 -0.000 0.000 1.024 255 K CA -0.126 56.161 56.287 -0.000 0.000 1.077 255 K CB 0.250 32.750 32.500 -0.000 0.000 0.833 255 K HN -0.125 8.125 8.250 -0.000 0.000 0.517 256 S N 1.588 117.288 115.700 -0.000 0.000 2.563 256 S HA -0.008 4.462 4.470 -0.000 0.000 0.284 256 S C 0.762 175.362 174.600 -0.000 0.000 1.331 256 S CA -0.204 57.996 58.200 -0.000 0.000 1.047 256 S CB 1.332 64.532 63.200 -0.000 0.000 0.859 256 S HN 0.287 8.597 8.310 -0.000 0.000 0.514 257 T N 1.376 115.930 114.554 -0.000 0.000 2.937 257 T HA 0.145 4.495 4.350 -0.000 0.000 0.260 257 T C 0.466 175.166 174.700 -0.000 0.000 1.051 257 T CA 0.520 62.620 62.100 -0.000 0.000 1.141 257 T CB 0.135 69.003 68.868 -0.000 0.000 0.879 257 T HN 0.446 8.686 8.240 -0.000 0.000 0.459 258 V N 0.388 120.302 119.914 -0.000 0.000 3.098 258 V HA 0.503 4.623 4.120 -0.000 0.000 0.294 258 V C -2.107 173.987 176.094 -0.000 0.000 1.351 258 V CA -1.181 61.119 62.300 -0.000 0.000 0.999 258 V CB 2.159 33.982 31.823 -0.000 0.000 1.104 258 V HN 0.236 8.426 8.190 -0.000 0.000 0.438 259 I N 5.558 126.128 120.570 -0.000 0.000 2.433 259 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 259 I C -0.636 175.481 176.117 -0.000 0.000 1.001 259 I CA -0.939 60.361 61.300 -0.000 0.000 1.119 259 I CB 2.061 40.061 38.000 -0.000 0.000 1.289 259 I HN 0.367 8.577 8.210 -0.000 0.000 0.438 260 V N 6.603 126.517 119.914 -0.000 0.000 2.435 260 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 260 V C -0.125 175.969 176.094 -0.000 0.000 1.030 260 V CA -0.680 61.620 62.300 -0.000 0.000 0.881 260 V CB 1.516 33.339 31.823 -0.000 0.000 0.983 260 V HN 0.775 8.965 8.190 -0.000 0.000 0.445 261 K N 2.725 123.125 120.400 -0.000 0.000 2.400 261 K HA 0.658 4.978 4.320 -0.000 0.000 0.246 261 K C -0.617 175.983 176.600 -0.000 0.000 0.995 261 K CA -0.962 55.325 56.287 -0.000 0.000 0.840 261 K CB 1.904 34.404 32.500 -0.000 0.000 1.293 261 K HN 0.581 8.831 8.250 -0.000 0.000 0.445 262 N N 0.000 118.700 118.700 -0.000 0.000 1.763 262 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 262 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 262 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 262 N HN 0.000 8.380 8.380 -0.000 0.000 0.667