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 1n6e_1_D DATA FIRST_RESID 1203 DATA SEQUENCE TQKAAAELTF F 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 1203 T HA 0.000 nan 4.350 nan 0.000 0.228 1203 T C 0.000 174.703 174.700 0.004 0.000 1.109 1203 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1203 T CB 0.000 68.869 68.868 0.001 0.000 0.612 1204 Q N 1.474 121.277 119.800 0.004 0.000 0.344 1204 Q HA -0.142 4.199 4.340 0.001 0.000 0.314 1204 Q C 0.059 176.063 176.000 0.006 0.000 1.090 1204 Q CA 0.675 56.481 55.803 0.006 0.000 0.214 1204 Q CB -0.108 28.634 28.738 0.007 0.000 5.645 1204 Q HN 0.592 nan 8.270 nan 0.000 0.301 1205 K N -0.451 119.953 120.400 0.007 0.000 2.564 1205 K HA 0.600 4.921 4.320 0.001 0.000 0.205 1205 K C -0.205 176.400 176.600 0.008 0.000 1.053 1205 K CA 0.681 56.972 56.287 0.007 0.000 1.072 1205 K CB 1.157 33.660 32.500 0.005 0.000 0.822 1205 K HN 0.512 nan 8.250 nan 0.000 0.497 1206 A N 0.219 123.045 122.820 0.010 0.000 2.622 1206 A HA 0.365 4.686 4.320 0.001 0.000 0.283 1206 A C 0.475 178.069 177.584 0.016 0.000 0.998 1206 A CA -0.149 51.895 52.037 0.012 0.000 0.985 1206 A CB 0.462 19.468 19.000 0.010 0.000 1.236 1206 A HN 0.081 nan 8.150 nan 0.000 0.559 1207 A N 1.357 124.187 122.820 0.017 0.000 2.981 1207 A HA 0.572 4.893 4.320 0.001 0.000 0.280 1207 A C 0.995 178.598 177.584 0.032 0.000 1.797 1207 A CA 0.425 52.477 52.037 0.024 0.000 1.456 1207 A CB -1.382 17.630 19.000 0.019 0.000 1.057 1207 A HN 1.672 nan 8.150 nan 0.000 0.602 1208 A N 2.359 125.200 122.820 0.035 0.000 2.616 1208 A HA 0.155 4.476 4.320 0.001 0.000 0.234 1208 A C 0.503 178.124 177.584 0.063 0.000 1.024 1208 A CA 0.630 52.690 52.037 0.039 0.000 0.758 1208 A CB -0.013 19.008 19.000 0.034 0.000 0.939 1208 A HN 0.735 nan 8.150 nan 0.000 0.510 1209 E N 1.836 122.068 120.200 0.053 0.000 2.873 1209 E HA 0.340 4.691 4.350 0.001 0.000 0.232 1209 E C -1.234 175.396 176.600 0.050 0.000 1.123 1209 E CA -0.442 56.005 56.400 0.079 0.000 0.809 1209 E CB 0.627 30.361 29.700 0.056 0.000 1.366 1209 E HN 0.603 nan 8.360 nan 0.000 0.400 1210 L N -1.227 120.008 121.223 0.019 0.000 2.387 1210 L HA 0.560 4.901 4.340 0.001 0.000 0.266 1210 L C 0.523 177.297 176.870 -0.159 0.000 1.059 1210 L CA -0.781 54.001 54.840 -0.097 0.000 0.801 1210 L CB 0.106 42.054 42.059 -0.186 0.000 1.223 1210 L HN -0.099 nan 8.230 nan 0.000 0.456 1211 T N 1.533 115.977 114.554 -0.184 0.000 2.779 1211 T HA 0.424 4.775 4.350 0.001 0.000 0.296 1211 T C -0.334 174.064 174.700 -0.504 0.000 0.938 1211 T CA 0.355 62.300 62.100 -0.258 0.000 1.119 1211 T CB -0.502 68.210 68.868 -0.260 0.000 0.891 1211 T HN 0.225 nan 8.240 nan 0.000 0.526 1212 F N 3.065 122.791 119.950 -0.373 0.000 2.385 1212 F HA 0.615 5.142 4.527 0.000 0.000 0.336 1212 F C 0.160 175.630 175.800 -0.551 0.000 1.100 1212 F CA -0.892 56.931 58.000 -0.295 0.000 1.116 1212 F CB 0.667 39.579 39.000 -0.146 0.000 1.166 1212 F HN 0.471 nan 8.300 nan 0.000 0.511 1213 F N 0.000 120.024 119.950 0.124 0.000 0.000 1213 F HA 0.000 4.528 4.527 0.001 0.000 0.000 1213 F CA 0.000 58.047 58.000 0.079 0.000 0.000 1213 F CB 0.000 39.016 39.000 0.027 0.000 0.000 1213 F HN 0.000 nan 8.300 nan 0.000 0.000