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_L DATA FIRST_RESID 195 DATA SEQUENCE PFNVDDVLKF TFTGEKH 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 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P C 0.000 177.245 177.300 -0.091 0.000 1.155 195 P CA 0.000 62.970 63.100 -0.217 0.000 0.800 195 P CB 0.000 31.441 31.700 -0.431 0.000 0.726 196 F N -0.699 119.243 119.950 -0.014 0.000 2.858 196 F HA 0.505 5.032 4.527 -0.000 0.000 0.319 196 F C -1.400 174.386 175.800 -0.022 0.000 1.166 196 F CA -1.372 56.616 58.000 -0.020 0.000 0.899 196 F CB 0.331 39.319 39.000 -0.021 0.000 1.332 196 F HN -0.158 nan 8.300 nan 0.000 0.461 197 N N 1.363 120.266 118.700 0.339 0.000 2.439 197 N HA 0.269 5.009 4.740 -0.000 0.000 0.249 197 N C 0.743 176.420 175.510 0.279 0.000 1.003 197 N CA -0.075 53.090 53.050 0.191 0.000 0.942 197 N CB 1.885 40.402 38.487 0.049 0.000 1.115 197 N HN 0.634 nan 8.380 nan 0.000 0.505 198 V N 3.615 123.693 119.914 0.274 0.000 2.250 198 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 198 V C 1.679 177.862 176.094 0.148 0.000 1.060 198 V CA 1.877 64.330 62.300 0.255 0.000 1.030 198 V CB -0.340 31.587 31.823 0.173 0.000 0.643 198 V HN 0.654 nan 8.190 nan 0.000 0.445 199 D N -0.285 120.172 120.400 0.094 0.000 2.123 199 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 199 D C 1.962 178.299 176.300 0.062 0.000 0.992 199 D CA 1.541 55.580 54.000 0.065 0.000 0.833 199 D CB -0.404 40.415 40.800 0.031 0.000 0.954 199 D HN 0.470 nan 8.370 nan 0.000 0.455 200 D N 0.081 120.495 120.400 0.023 0.000 2.117 200 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 200 D C 2.337 178.681 176.300 0.073 0.000 0.987 200 D CA 0.402 54.394 54.000 -0.013 0.000 0.829 200 D CB -0.209 40.497 40.800 -0.156 0.000 0.961 200 D HN 0.082 nan 8.370 nan 0.000 0.460 201 V N 1.251 121.192 119.914 0.044 0.000 2.295 201 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 201 V C 2.720 178.900 176.094 0.143 0.000 1.049 201 V CA 1.174 63.481 62.300 0.013 0.000 1.024 201 V CB -0.526 31.193 31.823 -0.173 0.000 0.648 201 V HN 0.180 nan 8.190 nan 0.000 0.447 202 L N -0.205 121.109 121.223 0.152 0.000 1.989 202 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 202 L C 2.641 179.701 176.870 0.317 0.000 1.071 202 L CA 1.905 56.890 54.840 0.242 0.000 0.749 202 L CB -0.657 41.545 42.059 0.239 0.000 0.890 202 L HN 0.282 nan 8.230 nan 0.000 0.431 203 K N 0.309 120.848 120.400 0.232 0.000 2.127 203 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 203 K C 1.919 178.648 176.600 0.216 0.000 1.047 203 K CA 1.751 58.167 56.287 0.215 0.000 0.927 203 K CB -0.593 32.010 32.500 0.172 0.000 0.716 203 K HN 0.225 nan 8.250 nan 0.000 0.450 204 F N 1.003 121.016 119.950 0.106 0.000 2.113 204 F HA -0.171 4.356 4.527 0.000 0.000 0.297 204 F C 2.066 177.885 175.800 0.033 0.000 1.103 204 F CA 2.336 60.374 58.000 0.063 0.000 1.248 204 F CB -1.071 37.942 39.000 0.021 0.000 0.999 204 F HN 0.214 nan 8.300 nan 0.000 0.475 205 T N -1.994 112.445 114.554 -0.192 0.000 2.881 205 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 205 T C 1.780 176.206 174.700 -0.458 0.000 1.068 205 T CA 1.524 63.384 62.100 -0.399 0.000 1.131 205 T CB -1.133 67.591 68.868 -0.240 0.000 0.871 205 T HN 0.284 nan 8.240 nan 0.000 0.479 206 F N 2.081 121.927 119.950 -0.173 0.000 2.569 206 F HA 0.215 4.742 4.527 0.000 0.000 0.295 206 F C 2.609 178.327 175.800 -0.137 0.000 1.115 206 F CA 1.030 58.956 58.000 -0.123 0.000 1.450 206 F CB 0.234 39.198 39.000 -0.059 0.000 1.107 206 F HN 0.440 nan 8.300 nan 0.000 0.563 207 T N -5.760 108.789 114.554 -0.008 0.000 3.028 207 T HA 0.395 4.745 4.350 -0.000 0.000 0.262 207 T C 1.537 176.166 174.700 -0.119 0.000 0.916 207 T CA 0.497 62.576 62.100 -0.034 0.000 0.873 207 T CB 0.497 69.384 68.868 0.031 0.000 1.232 207 T HN 0.258 nan 8.240 nan 0.000 0.529 208 G N 1.756 110.385 108.800 -0.285 0.000 2.157 208 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.248 208 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.248 208 G C -0.206 174.767 174.900 0.121 0.000 0.979 208 G CA 0.246 45.179 45.100 -0.279 0.000 0.650 208 G HN 0.928 nan 8.290 nan 0.000 0.529 209 E N 0.737 121.025 120.200 0.147 0.000 2.259 209 E HA 0.541 4.891 4.350 -0.000 0.000 0.281 209 E C 0.466 177.245 176.600 0.297 0.000 1.037 209 E CA -0.305 56.202 56.400 0.177 0.000 0.854 209 E CB 0.431 30.199 29.700 0.113 0.000 1.051 209 E HN 0.397 nan 8.360 nan 0.000 0.409 210 K N 2.210 122.733 120.400 0.205 0.000 2.393 210 K HA 0.473 4.793 4.320 -0.000 0.000 0.241 210 K C -0.908 175.759 176.600 0.112 0.000 1.055 210 K CA -0.738 55.670 56.287 0.202 0.000 0.951 210 K CB 1.049 33.599 32.500 0.084 0.000 1.285 210 K HN 0.470 nan 8.250 nan 0.000 0.500 211 H N 0.000 119.086 119.070 0.026 0.000 0.000 211 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 211 H CA 0.000 56.062 56.048 0.024 0.000 0.000 211 H CB 0.000 29.780 29.762 0.030 0.000 0.000 211 H HN 0.000 nan 8.280 nan 0.000 0.000