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 2qiy_1_C DATA FIRST_RESID 206 DATA SEQUENCE LPLFINTTEA EFAAASVQRY ELNMK 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 206 L HA 0.000 nan 4.340 nan 0.000 0.249 206 L C 0.000 176.810 176.870 -0.100 0.000 1.165 206 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 206 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 207 P HA 0.397 nan 4.420 nan 0.000 0.274 207 P C -1.288 175.799 177.300 -0.355 0.000 1.231 207 P CA -0.480 62.436 63.100 -0.306 0.000 0.790 207 P CB 1.688 33.116 31.700 -0.453 0.000 0.951 208 L N 2.417 123.402 121.223 -0.397 0.000 2.313 208 L HA 0.361 4.703 4.340 0.002 0.000 0.283 208 L C -0.696 175.890 176.870 -0.475 0.000 1.013 208 L CA -0.926 53.740 54.840 -0.291 0.000 0.816 208 L CB 0.820 42.787 42.059 -0.153 0.000 1.236 208 L HN 0.331 nan 8.230 nan 0.000 0.419 209 F N 5.193 125.093 119.950 -0.082 0.000 2.420 209 F HA 0.407 4.935 4.527 0.001 0.000 0.352 209 F C 0.430 176.209 175.800 -0.036 0.000 1.108 209 F CA -0.217 57.739 58.000 -0.074 0.000 1.162 209 F CB 0.832 39.800 39.000 -0.053 0.000 1.118 209 F HN 0.191 nan 8.300 nan 0.000 0.510 210 I N 3.391 124.015 120.570 0.090 0.000 2.418 210 I HA 0.244 4.415 4.170 0.002 0.000 0.287 210 I C -0.058 176.105 176.117 0.076 0.000 1.008 210 I CA -0.748 60.586 61.300 0.056 0.000 1.104 210 I CB 1.434 39.437 38.000 0.006 0.000 1.264 210 I HN 0.752 nan 8.210 nan 0.000 0.438 211 N N 1.733 120.474 118.700 0.067 0.000 2.753 211 N HA -0.201 4.541 4.740 0.002 0.000 0.251 211 N C 0.009 175.566 175.510 0.078 0.000 1.097 211 N CA 1.071 54.158 53.050 0.062 0.000 0.786 211 N CB -0.573 37.945 38.487 0.052 0.000 1.137 211 N HN 0.750 nan 8.380 nan 0.000 0.566 212 T N -1.509 113.109 114.554 0.107 0.000 2.711 212 T HA 0.557 4.908 4.350 0.002 0.000 0.302 212 T C -1.141 173.619 174.700 0.100 0.000 1.373 212 T CA 0.127 62.296 62.100 0.114 0.000 1.000 212 T CB 1.734 70.705 68.868 0.171 0.000 1.483 212 T HN 0.186 nan 8.240 nan 0.000 0.499 213 T N -1.168 113.401 114.554 0.025 0.000 2.926 213 T HA 0.532 4.884 4.350 0.002 0.000 0.289 213 T C 0.984 175.467 174.700 -0.361 0.000 1.054 213 T CA -0.477 61.547 62.100 -0.125 0.000 1.015 213 T CB 1.710 70.522 68.868 -0.092 0.000 1.167 213 T HN 0.724 nan 8.240 nan 0.000 0.526 214 E N 0.395 120.143 120.200 -0.754 0.000 2.118 214 E HA -0.139 4.212 4.350 0.002 0.000 0.195 214 E C 2.193 178.636 176.600 -0.260 0.000 0.992 214 E CA 1.375 57.203 56.400 -0.953 0.000 0.804 214 E CB -0.496 28.726 29.700 -0.797 0.000 0.741 214 E HN 0.763 nan 8.360 nan 0.000 0.458 215 A N 0.934 123.654 122.820 -0.167 0.000 1.898 215 A HA -0.199 4.123 4.320 0.002 0.000 0.216 215 A C 1.952 179.518 177.584 -0.029 0.000 1.181 215 A CA 1.501 53.498 52.037 -0.068 0.000 0.620 215 A CB -0.435 18.529 19.000 -0.059 0.000 0.819 215 A HN 0.295 nan 8.150 nan 0.000 0.442 216 E N -1.278 118.914 120.200 -0.014 0.000 2.077 216 E HA -0.184 4.167 4.350 0.002 0.000 0.193 216 E C 1.796 178.426 176.600 0.050 0.000 0.989 216 E CA 1.313 57.724 56.400 0.019 0.000 0.800 216 E CB -0.307 29.419 29.700 0.042 0.000 0.746 216 E HN 0.695 nan 8.360 nan 0.000 0.452 217 F N 1.811 121.759 119.950 -0.004 0.000 2.095 217 F HA -0.225 4.303 4.527 0.002 0.000 0.298 217 F C 2.243 178.077 175.800 0.056 0.000 1.104 217 F CA 1.577 59.622 58.000 0.076 0.000 1.232 217 F CB -0.415 38.722 39.000 0.229 0.000 0.987 217 F HN -0.063 nan 8.300 nan 0.000 0.475 218 A N 0.569 123.331 122.820 -0.097 0.000 1.940 218 A HA -0.111 4.210 4.320 0.002 0.000 0.219 218 A C 2.439 179.903 177.584 -0.199 0.000 1.176 218 A CA 2.021 53.959 52.037 -0.165 0.000 0.631 218 A CB -1.634 17.363 19.000 -0.006 0.000 0.814 218 A HN 0.577 nan 8.150 nan 0.000 0.446 219 A N -0.227 122.514 122.820 -0.131 0.000 1.902 219 A HA 0.163 4.485 4.320 0.002 0.000 0.217 219 A C 2.507 180.015 177.584 -0.126 0.000 1.181 219 A CA 2.096 54.075 52.037 -0.097 0.000 0.623 219 A CB -1.007 17.960 19.000 -0.054 0.000 0.818 219 A HN 1.091 nan 8.150 nan 0.000 0.443 220 A N -0.934 121.780 122.820 -0.176 0.000 1.930 220 A HA -0.071 4.250 4.320 0.002 0.000 0.217 220 A C 2.459 179.908 177.584 -0.225 0.000 1.175 220 A CA 2.092 54.029 52.037 -0.166 0.000 0.627 220 A CB -0.861 18.057 19.000 -0.137 0.000 0.815 220 A HN 0.550 nan 8.150 nan 0.000 0.443 221 S N -0.868 114.581 115.700 -0.420 0.000 2.348 221 S HA -0.132 4.340 4.470 0.002 0.000 0.221 221 S C 1.955 176.482 174.600 -0.123 0.000 1.033 221 S CA 1.602 59.590 58.200 -0.354 0.000 1.010 221 S CB -0.525 62.343 63.200 -0.554 0.000 0.891 221 S HN 0.449 nan 8.310 nan 0.000 0.442 222 V N 1.626 121.489 119.914 -0.086 0.000 2.490 222 V HA -0.161 3.960 4.120 0.002 0.000 0.250 222 V C 2.400 178.509 176.094 0.026 0.000 1.061 222 V CA 2.206 64.520 62.300 0.024 0.000 1.064 222 V CB -0.682 31.152 31.823 0.019 0.000 0.670 222 V HN 0.581 nan 8.190 nan 0.000 0.461 223 Q N -0.526 119.261 119.800 -0.022 0.000 2.112 223 Q HA -0.304 4.037 4.340 0.002 0.000 0.206 223 Q C 2.410 178.414 176.000 0.007 0.000 0.987 223 Q CA 2.238 58.031 55.803 -0.016 0.000 0.858 223 Q CB -0.289 28.431 28.738 -0.030 0.000 0.905 223 Q HN 0.519 nan 8.270 nan 0.000 0.420 224 R N 0.346 120.854 120.500 0.013 0.000 2.073 224 R HA -0.180 4.161 4.340 0.002 0.000 0.234 224 R C 1.846 178.216 176.300 0.116 0.000 1.134 224 R CA 1.732 57.857 56.100 0.042 0.000 0.952 224 R CB -1.021 29.293 30.300 0.023 0.000 0.850 224 R HN 0.452 nan 8.270 nan 0.000 0.433 225 Y N 0.741 121.020 120.300 -0.036 0.000 2.181 225 Y HA -0.222 4.329 4.550 0.002 0.000 0.288 225 Y C 1.866 177.754 175.900 -0.020 0.000 1.146 225 Y CA 1.750 59.835 58.100 -0.024 0.000 1.164 225 Y CB 0.116 38.560 38.460 -0.025 0.000 0.982 225 Y HN 0.274 nan 8.280 nan 0.000 0.515 226 E N 0.369 120.544 120.200 -0.043 0.000 2.110 226 E HA -0.237 4.114 4.350 0.002 0.000 0.193 226 E C 2.101 178.653 176.600 -0.081 0.000 0.988 226 E CA 1.407 57.725 56.400 -0.135 0.000 0.804 226 E CB -0.156 29.492 29.700 -0.087 0.000 0.745 226 E HN 0.519 nan 8.360 nan 0.000 0.458 227 L N 1.067 122.277 121.223 -0.023 0.000 2.093 227 L HA -0.167 4.175 4.340 0.002 0.000 0.208 227 L C 2.038 178.908 176.870 0.000 0.000 1.085 227 L CA 0.641 55.475 54.840 -0.010 0.000 0.755 227 L CB -0.319 41.743 42.059 0.004 0.000 0.904 227 L HN 0.113 nan 8.230 nan 0.000 0.435 228 N N -0.046 118.675 118.700 0.035 0.000 2.149 228 N HA -0.174 4.567 4.740 0.002 0.000 0.188 228 N C 1.657 177.180 175.510 0.023 0.000 1.019 228 N CA 1.461 54.548 53.050 0.062 0.000 0.857 228 N CB -0.151 38.430 38.487 0.158 0.000 0.997 228 N HN 0.368 nan 8.380 nan 0.000 0.426 229 M N -0.194 119.377 119.600 -0.047 0.000 2.495 229 M HA 0.066 4.547 4.480 0.002 0.000 0.237 229 M C 0.693 176.951 176.300 -0.069 0.000 1.131 229 M CA -0.033 55.213 55.300 -0.089 0.000 1.032 229 M CB 0.259 32.722 32.600 -0.229 0.000 1.513 229 M HN -0.136 nan 8.290 nan 0.000 0.488 230 K N 0.000 120.370 120.400 -0.051 0.000 0.000 230 K HA 0.000 4.321 4.320 0.002 0.000 0.000 230 K CA 0.000 56.263 56.287 -0.041 0.000 0.000 230 K CB 0.000 32.482 32.500 -0.030 0.000 0.000 230 K HN 0.000 nan 8.250 nan 0.000 0.000