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 2omi_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.837 175.800 0.062 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 0.609 120.685 119.914 0.270 0.000 2.343 2 V HA -0.230 3.906 4.120 0.027 0.000 0.247 2 V C 1.850 178.064 176.094 0.200 0.000 1.051 2 V CA 2.340 64.753 62.300 0.188 0.000 1.036 2 V CB -0.632 31.267 31.823 0.127 0.000 0.654 2 V HN 0.723 nan 8.190 nan 0.000 0.451 3 N N 0.251 119.057 118.700 0.176 0.000 2.069 3 N HA -0.248 4.509 4.740 0.027 0.000 0.196 3 N C 1.880 177.472 175.510 0.136 0.000 1.024 3 N CA 1.772 54.901 53.050 0.133 0.000 0.869 3 N CB -0.305 38.255 38.487 0.121 0.000 1.035 3 N HN 0.506 nan 8.380 nan 0.000 0.434 4 Q N -1.512 118.389 119.800 0.169 0.000 2.269 4 Q HA -0.001 4.356 4.340 0.027 0.000 0.201 4 Q C 1.706 177.786 176.000 0.134 0.000 0.946 4 Q CA 0.827 56.711 55.803 0.136 0.000 0.877 4 Q CB -0.215 28.601 28.738 0.130 0.000 0.963 4 Q HN 0.576 nan 8.270 nan 0.000 0.472 5 H N -0.085 119.029 119.070 0.074 0.000 2.357 5 H HA 0.004 4.576 4.556 0.027 0.000 0.301 5 H C 1.435 176.801 175.328 0.063 0.000 1.082 5 H CA 1.449 57.533 56.048 0.060 0.000 1.342 5 H CB 0.046 29.836 29.762 0.047 0.000 1.389 5 H HN 0.159 nan 8.280 nan 0.000 0.511 6 L N -1.019 120.254 121.223 0.084 0.000 2.056 6 L HA -0.165 4.192 4.340 0.027 0.000 0.207 6 L C 2.927 179.874 176.870 0.128 0.000 1.078 6 L CA 0.994 55.883 54.840 0.082 0.000 0.749 6 L CB -0.677 41.456 42.059 0.122 0.000 0.901 6 L HN 0.458 nan 8.230 nan 0.000 0.433 7 C N 0.773 120.124 119.300 0.084 0.000 2.413 7 C HA -0.142 4.334 4.460 0.027 0.000 0.277 7 C C 2.966 177.995 174.990 0.064 0.000 1.228 7 C CA 1.123 60.185 59.018 0.074 0.000 1.731 7 C CB -1.299 26.470 27.740 0.048 0.000 2.042 7 C HN 0.660 nan 8.230 nan 0.000 0.468 8 G N -0.574 108.236 108.800 0.017 0.000 2.469 8 G HA2 -0.313 3.663 3.960 0.027 0.000 0.220 8 G HA3 -0.313 3.663 3.960 0.027 0.000 0.220 8 G C 1.941 176.708 174.900 -0.222 0.000 1.136 8 G CA 1.471 46.550 45.100 -0.035 0.000 0.759 8 G HN 0.663 nan 8.290 nan 0.000 0.562 9 S N -0.303 115.264 115.700 -0.222 0.000 2.383 9 S HA -0.127 4.360 4.470 0.027 0.000 0.227 9 S C 2.124 176.545 174.600 -0.298 0.000 1.026 9 S CA 1.353 59.381 58.200 -0.288 0.000 0.981 9 S CB -0.514 62.513 63.200 -0.287 0.000 0.818 9 S HN 0.618 nan 8.310 nan 0.000 0.472 10 H N 0.702 119.693 119.070 -0.133 0.000 2.423 10 H HA 0.072 4.647 4.556 0.032 0.000 0.297 10 H C 2.143 177.404 175.328 -0.111 0.000 1.075 10 H CA 1.384 57.372 56.048 -0.101 0.000 1.342 10 H CB -0.195 29.528 29.762 -0.063 0.000 1.395 10 H HN 0.385 nan 8.280 nan 0.000 0.530 11 L N 0.073 121.287 121.223 -0.014 0.000 2.046 11 L HA -0.143 4.213 4.340 0.027 0.000 0.208 11 L C 2.656 179.426 176.870 -0.167 0.000 1.077 11 L CA 0.606 55.420 54.840 -0.043 0.000 0.747 11 L CB -0.307 41.785 42.059 0.055 0.000 0.896 11 L HN 0.046 nan 8.230 nan 0.000 0.432 12 V N -0.175 119.553 119.914 -0.309 0.000 2.407 12 V HA -0.260 3.876 4.120 0.027 0.000 0.248 12 V C 2.485 178.406 176.094 -0.287 0.000 1.055 12 V CA 1.892 63.959 62.300 -0.389 0.000 1.049 12 V CB -0.273 31.282 31.823 -0.448 0.000 0.662 12 V HN 0.446 nan 8.190 nan 0.000 0.455 13 E N 0.572 120.653 120.200 -0.198 0.000 2.152 13 E HA -0.073 4.293 4.350 0.027 0.000 0.192 13 E C 2.091 178.660 176.600 -0.051 0.000 0.983 13 E CA 1.367 57.703 56.400 -0.107 0.000 0.818 13 E CB -0.365 29.258 29.700 -0.128 0.000 0.758 13 E HN 0.495 nan 8.360 nan 0.000 0.467 14 A N 0.684 123.455 122.820 -0.082 0.000 1.902 14 A HA -0.111 4.225 4.320 0.027 0.000 0.217 14 A C 2.272 179.774 177.584 -0.137 0.000 1.181 14 A CA 1.331 53.327 52.037 -0.069 0.000 0.623 14 A CB -0.739 18.233 19.000 -0.047 0.000 0.818 14 A HN 0.346 nan 8.150 nan 0.000 0.443 15 L N -2.118 118.935 121.223 -0.285 0.000 2.083 15 L HA -0.217 4.139 4.340 0.027 0.000 0.209 15 L C 2.600 179.172 176.870 -0.496 0.000 1.083 15 L CA 1.866 56.401 54.840 -0.509 0.000 0.752 15 L CB -0.660 40.815 42.059 -0.974 0.000 0.899 15 L HN 0.598 nan 8.230 nan 0.000 0.433 16 Y N 0.502 120.492 120.300 -0.517 0.000 2.145 16 Y HA -0.295 4.268 4.550 0.023 0.000 0.286 16 Y C 2.376 178.263 175.900 -0.023 0.000 1.145 16 Y CA 1.680 59.718 58.100 -0.103 0.000 1.148 16 Y CB -0.155 38.302 38.460 -0.006 0.000 0.981 16 Y HN 0.035 nan 8.280 nan 0.000 0.507 17 L N -0.714 120.478 121.223 -0.052 0.000 2.005 17 L HA -0.136 4.220 4.340 0.027 0.000 0.207 17 L C 2.291 179.098 176.870 -0.105 0.000 1.072 17 L CA 1.700 56.484 54.840 -0.093 0.000 0.744 17 L CB -1.031 41.022 42.059 -0.009 0.000 0.895 17 L HN 0.128 nan 8.230 nan 0.000 0.433 18 V N -1.087 118.778 119.914 -0.083 0.000 2.295 18 V HA -0.340 3.796 4.120 0.027 0.000 0.246 18 V C 2.480 178.547 176.094 -0.045 0.000 1.049 18 V CA 2.041 64.307 62.300 -0.056 0.000 1.024 18 V CB -0.642 31.151 31.823 -0.051 0.000 0.648 18 V HN 0.651 nan 8.190 nan 0.000 0.447 19 C N -0.564 118.714 119.300 -0.036 0.000 2.514 19 C HA 0.421 4.898 4.460 0.027 0.000 0.271 19 C C 1.969 176.958 174.990 -0.000 0.000 1.399 19 C CA -0.029 59.008 59.018 0.032 0.000 1.765 19 C CB -1.301 26.537 27.740 0.164 0.000 1.893 19 C HN 0.845 nan 8.230 nan 0.000 0.531 20 G N 1.317 110.065 108.800 -0.086 0.000 2.611 20 G HA2 -0.320 3.657 3.960 0.027 0.000 0.301 20 G HA3 -0.320 3.657 3.960 0.027 0.000 0.301 20 G C 0.761 175.612 174.900 -0.082 0.000 1.233 20 G CA 0.805 45.829 45.100 -0.127 0.000 0.993 20 G HN 0.351 nan 8.290 nan 0.000 0.553 21 E N 0.874 121.047 120.200 -0.046 0.000 2.347 21 E HA -0.004 4.362 4.350 0.027 0.000 0.196 21 E C 2.712 179.317 176.600 0.007 0.000 1.008 21 E CA 0.846 57.237 56.400 -0.016 0.000 0.852 21 E CB -0.221 29.471 29.700 -0.013 0.000 0.783 21 E HN 0.571 nan 8.360 nan 0.000 0.505 22 R N 0.333 120.844 120.500 0.019 0.000 2.133 22 R HA -0.124 4.232 4.340 0.027 0.000 0.247 22 R C 1.432 177.765 176.300 0.054 0.000 1.151 22 R CA 1.056 57.179 56.100 0.038 0.000 0.971 22 R CB -0.556 29.776 30.300 0.053 0.000 0.866 22 R HN 0.251 nan 8.270 nan 0.000 0.447 23 G N -0.278 108.575 108.800 0.089 0.000 2.697 23 G HA2 -0.245 3.731 3.960 0.027 0.000 0.240 23 G HA3 -0.245 3.731 3.960 0.027 0.000 0.240 23 G C -0.178 174.865 174.900 0.239 0.000 1.346 23 G CA 0.078 45.250 45.100 0.121 0.000 0.887 23 G HN 0.418 nan 8.290 nan 0.000 0.569 24 F N -3.957 116.065 119.950 0.120 0.000 2.877 24 F HA 0.788 5.355 4.527 0.067 0.000 0.319 24 F C -1.289 174.670 175.800 0.264 0.000 1.174 24 F CA -1.805 56.294 58.000 0.165 0.000 0.903 24 F CB 1.252 40.343 39.000 0.151 0.000 1.357 24 F HN 1.023 nan 8.300 nan 0.000 0.472 25 F N 2.614 122.764 119.950 0.333 0.000 2.499 25 F HA 0.545 5.063 4.527 -0.015 0.000 0.333 25 F C -1.938 174.091 175.800 0.382 0.000 1.138 25 F CA -2.103 56.025 58.000 0.213 0.000 0.945 25 F CB 1.105 40.166 39.000 0.100 0.000 1.181 25 F HN 0.565 nan 8.300 nan 0.000 0.435 26 Y N 4.998 125.397 120.300 0.165 0.000 2.335 26 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 26 Y C -0.664 175.012 175.900 -0.373 0.000 0.987 26 Y CA -0.311 57.757 58.100 -0.053 0.000 1.140 26 Y CB 1.223 39.792 38.460 0.183 0.000 1.173 26 Y HN 0.647 nan 8.280 nan 0.000 0.486 27 T N 8.682 122.509 114.554 -1.211 0.000 2.965 27 T HA 0.323 4.690 4.350 0.027 0.000 0.306 27 T C -2.149 172.044 174.700 -0.844 0.000 0.991 27 T CA -1.578 59.977 62.100 -0.909 0.000 1.001 27 T CB 1.038 69.379 68.868 -0.879 0.000 0.984 27 T HN 0.574 nan 8.240 nan 0.000 0.446 28 P HA 0.100 nan 4.420 nan 0.000 0.242 28 P C 0.166 177.352 177.300 -0.191 0.000 1.197 28 P CA 0.012 62.912 63.100 -0.334 0.000 0.765 28 P CB 0.069 31.723 31.700 -0.076 0.000 0.936 29 K N 0.693 120.971 120.400 -0.203 0.000 2.416 29 K HA 0.128 4.464 4.320 0.027 0.000 0.283 29 K C 0.523 177.063 176.600 -0.100 0.000 1.037 29 K CA -0.005 56.212 56.287 -0.118 0.000 0.995 29 K CB 0.247 32.690 32.500 -0.094 0.000 0.938 29 K HN -0.121 nan 8.250 nan 0.000 0.475 30 T N 0.000 114.516 114.554 -0.063 0.000 3.816 30 T HA 0.000 4.366 4.350 0.027 0.000 0.228 30 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 30 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658