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 3f2o_1_C DATA FIRST_RESID 184 DATA SEQUENCE DINNNNNIVE DVERKREF 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 184 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 184 D C 0.000 176.300 176.300 -0.000 0.000 2.045 184 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 184 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 185 I N -0.395 120.175 120.570 -0.000 0.000 2.676 185 I HA 0.017 4.187 4.170 -0.000 0.000 0.259 185 I C 0.366 176.483 176.117 -0.000 0.000 1.194 185 I CA 0.843 62.143 61.300 -0.000 0.000 1.473 185 I CB -0.134 37.866 38.000 -0.000 0.000 1.096 185 I HN 0.201 8.411 8.210 -0.000 0.000 0.443 186 N N 1.758 120.458 118.700 -0.000 0.000 2.321 186 N HA 0.020 4.760 4.740 -0.000 0.000 0.242 186 N C 0.110 175.620 175.510 -0.000 0.000 1.141 186 N CA 0.072 53.122 53.050 -0.000 0.000 0.864 186 N CB 0.097 38.584 38.487 -0.000 0.000 1.100 186 N HN 0.261 8.641 8.380 -0.000 0.000 0.510 187 N N 0.676 119.376 118.700 -0.000 0.000 2.741 187 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 187 N C -1.078 174.432 175.510 -0.000 0.000 1.112 187 N CA 0.594 53.644 53.050 -0.000 0.000 0.750 187 N CB -1.054 37.433 38.487 -0.000 0.000 1.119 187 N HN 0.297 8.677 8.380 -0.000 0.000 0.561 188 N N 0.085 118.785 118.700 -0.000 0.000 2.483 188 N HA 0.528 5.268 4.740 -0.000 0.000 0.285 188 N C -0.098 175.411 175.510 -0.000 0.000 1.210 188 N CA -0.295 52.755 53.050 -0.000 0.000 0.931 188 N CB 1.127 39.614 38.487 -0.000 0.000 1.220 188 N HN 0.592 8.972 8.380 -0.000 0.000 0.542 189 N N -1.435 117.265 118.700 -0.000 0.000 2.647 189 N HA 0.325 5.065 4.740 -0.000 0.000 0.266 189 N C -0.474 175.035 175.510 -0.000 0.000 1.373 189 N CA -0.649 52.401 53.050 -0.000 0.000 0.807 189 N CB 0.570 39.057 38.487 -0.000 0.000 1.513 189 N HN 0.095 8.475 8.380 -0.000 0.000 0.505 190 N N -0.224 118.476 118.700 -0.000 0.000 2.412 190 N HA 0.239 4.979 4.740 -0.000 0.000 0.184 190 N C 0.834 176.344 175.510 -0.000 0.000 1.101 190 N CA 0.256 53.306 53.050 -0.000 0.000 0.881 190 N CB -0.112 38.375 38.487 -0.000 0.000 0.969 190 N HN 0.581 8.961 8.380 -0.000 0.000 0.459 191 I N -0.120 120.450 120.570 -0.000 0.000 2.277 191 I HA -0.079 4.091 4.170 -0.000 0.000 0.243 191 I C 0.442 176.559 176.117 -0.000 0.000 1.094 191 I CA 0.425 61.725 61.300 -0.000 0.000 1.393 191 I CB 0.001 38.001 38.000 -0.000 0.000 1.078 191 I HN -0.179 8.031 8.210 -0.000 0.000 0.417 192 V N 2.192 122.106 119.914 -0.000 0.000 2.740 192 V HA -0.096 4.024 4.120 -0.000 0.000 0.303 192 V C 0.589 176.683 176.094 -0.000 0.000 1.054 192 V CA 0.039 62.339 62.300 -0.000 0.000 1.106 192 V CB 0.805 32.629 31.823 -0.000 0.000 0.957 192 V HN 0.296 8.486 8.190 -0.000 0.000 0.486 193 E N 2.972 123.172 120.200 -0.000 0.000 2.338 193 E HA 0.028 4.378 4.350 -0.000 0.000 0.272 193 E C -0.434 176.166 176.600 -0.000 0.000 1.029 193 E CA -0.616 55.784 56.400 -0.000 0.000 0.872 193 E CB 0.659 30.358 29.700 -0.000 0.000 1.015 193 E HN 0.657 9.018 8.360 -0.000 0.000 0.417 194 D N 4.657 125.057 120.400 -0.000 0.000 2.470 194 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 194 D C 0.743 177.043 176.300 -0.000 0.000 1.196 194 D CA -0.079 53.921 54.000 -0.000 0.000 0.979 194 D CB 0.610 41.410 40.800 -0.000 0.000 1.059 194 D HN 0.259 8.629 8.370 -0.000 0.000 0.515 195 V N 3.075 122.989 119.914 -0.000 0.000 2.427 195 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 195 V C 2.306 178.400 176.094 -0.000 0.000 1.051 195 V CA 1.399 63.699 62.300 -0.000 0.000 1.048 195 V CB -0.332 31.491 31.823 -0.000 0.000 0.666 195 V HN 0.422 8.612 8.190 -0.000 0.000 0.456 196 E N 0.789 120.989 120.200 -0.000 0.000 2.106 196 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 196 E C 2.297 178.897 176.600 -0.000 0.000 0.984 196 E CA 1.394 57.794 56.400 -0.000 0.000 0.806 196 E CB -0.270 29.430 29.700 -0.000 0.000 0.750 196 E HN 0.476 8.836 8.360 -0.000 0.000 0.458 197 R N -0.201 120.299 120.500 -0.000 0.000 2.073 197 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 197 R C 2.516 178.816 176.300 -0.000 0.000 1.134 197 R CA 2.438 58.538 56.100 -0.000 0.000 0.952 197 R CB -0.311 29.989 30.300 -0.000 0.000 0.850 197 R HN 0.162 8.432 8.270 -0.000 0.000 0.433 198 K N 1.247 121.647 120.400 -0.000 0.000 2.147 198 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 198 K C 1.962 178.562 176.600 -0.000 0.000 1.049 198 K CA 1.561 57.848 56.287 -0.000 0.000 0.936 198 K CB -0.713 31.787 32.500 -0.000 0.000 0.722 198 K HN 0.373 8.623 8.250 -0.000 0.000 0.446 199 R N 0.346 120.846 120.500 -0.000 0.000 2.092 199 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 199 R C 1.883 178.183 176.300 -0.000 0.000 1.119 199 R CA 1.582 57.681 56.100 -0.000 0.000 0.970 199 R CB -0.140 30.160 30.300 -0.000 0.000 0.864 199 R HN 0.516 8.786 8.270 -0.000 0.000 0.440 200 E N -0.282 119.918 120.200 -0.000 0.000 2.351 200 E HA 0.309 4.659 4.350 -0.000 0.000 0.236 200 E C -0.366 176.234 176.600 -0.000 0.000 1.341 200 E CA 0.460 56.860 56.400 -0.000 0.000 1.579 200 E CB -0.956 28.744 29.700 -0.000 0.000 1.393 200 E HN 0.404 8.764 8.360 -0.000 0.000 0.438 201 F N 0.000 119.950 119.950 -0.000 0.000 0.000 201 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 201 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 201 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 201 F HN 0.000 8.300 8.300 -0.000 0.000 0.000