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 2hzs_1_J DATA FIRST_RESID 193 DATA SEQUENCE SKPFNVDDVL KFTFTGEKH 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 193 S HA 0.000 nan 4.470 nan 0.000 0.327 193 S C 0.000 174.551 174.600 -0.081 0.000 1.055 193 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 193 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 194 K N 2.763 123.102 120.400 -0.102 0.000 2.472 194 K HA -0.048 4.272 4.320 -0.001 0.000 0.269 194 K C -1.547 174.930 176.600 -0.204 0.000 1.056 194 K CA -0.081 56.103 56.287 -0.173 0.000 1.158 194 K CB -0.069 32.340 32.500 -0.153 0.000 0.821 194 K HN 0.467 nan 8.250 nan 0.000 0.486 195 P HA -0.138 nan 4.420 nan 0.000 0.221 195 P C -0.500 176.727 177.300 -0.121 0.000 1.145 195 P CA 1.231 64.165 63.100 -0.276 0.000 0.795 195 P CB 0.035 31.482 31.700 -0.423 0.000 0.775 196 F N -5.465 114.476 119.950 -0.015 0.000 3.132 196 F HA 0.316 4.843 4.527 -0.000 0.000 0.331 196 F C -1.525 174.268 175.800 -0.012 0.000 1.108 196 F CA -1.774 56.214 58.000 -0.020 0.000 0.858 196 F CB 0.094 39.081 39.000 -0.021 0.000 1.420 196 F HN -0.441 nan 8.300 nan 0.000 0.454 197 N N 1.332 120.255 118.700 0.371 0.000 2.462 197 N HA 0.303 5.043 4.740 -0.001 0.000 0.242 197 N C 0.720 176.422 175.510 0.320 0.000 1.010 197 N CA -0.083 53.107 53.050 0.234 0.000 0.939 197 N CB 1.903 40.456 38.487 0.110 0.000 1.127 197 N HN 0.630 nan 8.380 nan 0.000 0.509 198 V N 3.599 123.699 119.914 0.311 0.000 2.250 198 V HA -0.302 3.817 4.120 -0.001 0.000 0.250 198 V C 1.683 177.886 176.094 0.183 0.000 1.060 198 V CA 1.883 64.353 62.300 0.284 0.000 1.030 198 V CB -0.338 31.603 31.823 0.197 0.000 0.643 198 V HN 0.653 nan 8.190 nan 0.000 0.445 199 D N -0.274 120.210 120.400 0.140 0.000 2.123 199 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 199 D C 1.960 178.341 176.300 0.136 0.000 0.992 199 D CA 1.563 55.635 54.000 0.119 0.000 0.833 199 D CB -0.411 40.444 40.800 0.092 0.000 0.954 199 D HN 0.473 nan 8.370 nan 0.000 0.455 200 D N 0.088 120.569 120.400 0.135 0.000 2.117 200 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 200 D C 2.340 178.723 176.300 0.138 0.000 0.987 200 D CA 0.400 54.483 54.000 0.138 0.000 0.829 200 D CB -0.228 40.618 40.800 0.076 0.000 0.961 200 D HN 0.083 nan 8.370 nan 0.000 0.460 201 V N 1.256 121.220 119.914 0.082 0.000 2.261 201 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 201 V C 2.721 178.908 176.094 0.155 0.000 1.047 201 V CA 1.193 63.507 62.300 0.024 0.000 1.015 201 V CB -0.532 31.189 31.823 -0.168 0.000 0.642 201 V HN 0.179 nan 8.190 nan 0.000 0.446 202 L N -0.219 121.106 121.223 0.169 0.000 1.989 202 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 202 L C 2.640 179.705 176.870 0.324 0.000 1.071 202 L CA 1.942 56.934 54.840 0.253 0.000 0.749 202 L CB -0.669 41.544 42.059 0.255 0.000 0.890 202 L HN 0.281 nan 8.230 nan 0.000 0.431 203 K N 0.293 120.841 120.400 0.247 0.000 2.127 203 K HA -0.275 4.044 4.320 -0.001 0.000 0.208 203 K C 1.916 178.641 176.600 0.208 0.000 1.047 203 K CA 1.777 58.194 56.287 0.216 0.000 0.927 203 K CB -0.596 32.006 32.500 0.171 0.000 0.716 203 K HN 0.230 nan 8.250 nan 0.000 0.450 204 F N 0.966 120.973 119.950 0.096 0.000 2.113 204 F HA -0.165 4.362 4.527 0.001 0.000 0.297 204 F C 2.064 177.879 175.800 0.025 0.000 1.103 204 F CA 2.301 60.331 58.000 0.050 0.000 1.248 204 F CB -1.052 37.952 39.000 0.007 0.000 0.999 204 F HN 0.214 nan 8.300 nan 0.000 0.475 205 T N -2.037 112.410 114.554 -0.179 0.000 2.881 205 T HA -0.204 4.145 4.350 -0.001 0.000 0.270 205 T C 1.776 176.202 174.700 -0.457 0.000 1.068 205 T CA 1.482 63.345 62.100 -0.394 0.000 1.131 205 T CB -1.115 67.609 68.868 -0.240 0.000 0.871 205 T HN 0.282 nan 8.240 nan 0.000 0.479 206 F N 2.150 121.996 119.950 -0.173 0.000 2.569 206 F HA 0.213 4.739 4.527 -0.002 0.000 0.295 206 F C 2.572 178.287 175.800 -0.142 0.000 1.115 206 F CA 1.030 58.955 58.000 -0.125 0.000 1.450 206 F CB 0.207 39.170 39.000 -0.062 0.000 1.107 206 F HN 0.416 nan 8.300 nan 0.000 0.563 207 T N -5.308 109.239 114.554 -0.013 0.000 3.041 207 T HA 0.397 4.746 4.350 -0.001 0.000 0.276 207 T C 1.552 176.175 174.700 -0.128 0.000 0.948 207 T CA 0.432 62.507 62.100 -0.041 0.000 0.885 207 T CB 0.442 69.320 68.868 0.017 0.000 1.175 207 T HN 0.280 nan 8.240 nan 0.000 0.529 208 G N 1.778 110.380 108.800 -0.330 0.000 2.162 208 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 208 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 208 G C -0.133 174.787 174.900 0.033 0.000 0.976 208 G CA 0.271 45.152 45.100 -0.365 0.000 0.655 208 G HN 0.752 nan 8.290 nan 0.000 0.533 209 E N 0.818 121.068 120.200 0.083 0.000 1.944 209 E HA 0.207 4.556 4.350 -0.001 0.000 0.272 209 E C 0.680 177.479 176.600 0.332 0.000 1.195 209 E CA -0.299 56.206 56.400 0.175 0.000 0.926 209 E CB -0.009 29.756 29.700 0.107 0.000 1.051 209 E HN 0.327 nan 8.360 nan 0.000 0.404 210 K N 4.979 125.576 120.400 0.327 0.000 2.737 210 K HA 0.002 4.321 4.320 -0.001 0.000 0.251 210 K C 0.337 177.047 176.600 0.183 0.000 1.280 210 K CA -0.166 56.256 56.287 0.224 0.000 1.219 210 K CB -0.263 32.303 32.500 0.111 0.000 1.587 210 K HN 0.580 nan 8.250 nan 0.000 0.279 211 H N 0.000 119.122 119.070 0.086 0.000 2.539 211 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 211 H CA 0.000 56.082 56.048 0.056 0.000 1.023 211 H CB 0.000 29.799 29.762 0.062 0.000 1.292 211 H HN 0.000 nan 8.280 nan 0.000 0.496