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 2om0_1_b DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.839 175.800 0.066 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 1.402 121.563 119.914 0.411 0.000 2.343 2 V HA -0.284 3.836 4.120 0.001 0.000 0.247 2 V C 2.329 178.615 176.094 0.320 0.000 1.051 2 V CA 2.287 64.760 62.300 0.287 0.000 1.036 2 V CB -1.111 30.811 31.823 0.164 0.000 0.654 2 V HN 0.884 nan 8.190 nan 0.000 0.451 3 N N 0.580 119.475 118.700 0.324 0.000 2.149 3 N HA -0.264 4.476 4.740 0.001 0.000 0.188 3 N C 1.723 177.406 175.510 0.288 0.000 1.019 3 N CA 1.574 54.770 53.050 0.244 0.000 0.857 3 N CB -0.356 38.204 38.487 0.122 0.000 0.997 3 N HN 0.507 nan 8.380 nan 0.000 0.426 4 Q N 0.508 120.551 119.800 0.405 0.000 2.084 4 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 4 Q C 2.007 178.110 176.000 0.172 0.000 0.978 4 Q CA 1.498 57.420 55.803 0.200 0.000 0.844 4 Q CB -0.797 27.933 28.738 -0.015 0.000 0.898 4 Q HN 0.677 nan 8.270 nan 0.000 0.426 5 H N 0.686 119.825 119.070 0.115 0.000 2.352 5 H HA -0.112 4.445 4.556 0.001 0.000 0.299 5 H C 1.740 177.119 175.328 0.084 0.000 1.097 5 H CA 1.289 57.388 56.048 0.085 0.000 1.311 5 H CB 0.019 29.827 29.762 0.077 0.000 1.377 5 H HN 0.038 nan 8.280 nan 0.000 0.504 6 L N -0.160 121.096 121.223 0.054 0.000 2.027 6 L HA -0.154 4.187 4.340 0.001 0.000 0.206 6 L C 3.052 179.985 176.870 0.105 0.000 1.074 6 L CA 1.561 56.423 54.840 0.037 0.000 0.745 6 L CB -1.598 40.532 42.059 0.118 0.000 0.898 6 L HN 0.534 nan 8.230 nan 0.000 0.433 7 C N 0.012 119.373 119.300 0.101 0.000 2.401 7 C HA -0.163 4.297 4.460 0.001 0.000 0.276 7 C C 2.937 177.967 174.990 0.067 0.000 1.233 7 C CA 1.040 60.116 59.018 0.096 0.000 1.753 7 C CB -1.373 26.414 27.740 0.079 0.000 2.029 7 C HN 0.635 nan 8.230 nan 0.000 0.478 8 G N -0.812 107.995 108.800 0.012 0.000 2.442 8 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 8 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 8 G C 1.918 176.679 174.900 -0.232 0.000 1.141 8 G CA 1.262 46.328 45.100 -0.056 0.000 0.763 8 G HN 0.621 nan 8.290 nan 0.000 0.554 9 S N -0.220 115.338 115.700 -0.237 0.000 2.356 9 S HA -0.161 4.310 4.470 0.001 0.000 0.223 9 S C 2.168 176.588 174.600 -0.300 0.000 1.032 9 S CA 1.481 59.496 58.200 -0.309 0.000 1.005 9 S CB -0.490 62.507 63.200 -0.339 0.000 0.867 9 S HN 0.602 nan 8.310 nan 0.000 0.449 10 H N 0.647 119.635 119.070 -0.137 0.000 2.395 10 H HA 0.068 4.625 4.556 0.001 0.000 0.299 10 H C 2.233 177.491 175.328 -0.116 0.000 1.070 10 H CA 1.355 57.343 56.048 -0.102 0.000 1.356 10 H CB -0.309 29.414 29.762 -0.066 0.000 1.401 10 H HN 0.365 nan 8.280 nan 0.000 0.524 11 L N 0.881 122.097 121.223 -0.013 0.000 2.042 11 L HA -0.176 4.165 4.340 0.001 0.000 0.210 11 L C 2.845 179.594 176.870 -0.203 0.000 1.076 11 L CA 1.274 56.072 54.840 -0.069 0.000 0.749 11 L CB -0.411 41.648 42.059 -0.000 0.000 0.893 11 L HN 0.174 nan 8.230 nan 0.000 0.432 12 V N -3.003 116.724 119.914 -0.311 0.000 2.515 12 V HA -0.192 3.928 4.120 0.001 0.000 0.250 12 V C 2.333 178.252 176.094 -0.292 0.000 1.058 12 V CA 1.791 63.853 62.300 -0.396 0.000 1.064 12 V CB -0.604 31.023 31.823 -0.326 0.000 0.675 12 V HN 0.377 nan 8.190 nan 0.000 0.461 13 E N 1.805 121.899 120.200 -0.176 0.000 2.072 13 E HA -0.059 4.291 4.350 0.001 0.000 0.191 13 E C 2.127 178.712 176.600 -0.025 0.000 0.985 13 E CA 1.913 58.270 56.400 -0.071 0.000 0.801 13 E CB -0.706 28.940 29.700 -0.091 0.000 0.750 13 E HN 0.645 nan 8.360 nan 0.000 0.452 14 A N 0.639 123.417 122.820 -0.071 0.000 1.877 14 A HA -0.133 4.187 4.320 0.001 0.000 0.216 14 A C 2.357 179.865 177.584 -0.125 0.000 1.186 14 A CA 1.532 53.532 52.037 -0.062 0.000 0.620 14 A CB -0.841 18.132 19.000 -0.044 0.000 0.822 14 A HN 0.345 nan 8.150 nan 0.000 0.443 15 L N -2.051 119.003 121.223 -0.282 0.000 2.046 15 L HA -0.219 4.121 4.340 0.001 0.000 0.208 15 L C 2.604 179.274 176.870 -0.333 0.000 1.077 15 L CA 1.885 56.461 54.840 -0.439 0.000 0.747 15 L CB -0.727 40.731 42.059 -1.002 0.000 0.896 15 L HN 0.603 nan 8.230 nan 0.000 0.432 16 Y N 0.814 120.875 120.300 -0.397 0.000 2.128 16 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 16 Y C 2.307 178.226 175.900 0.032 0.000 1.154 16 Y CA 1.666 59.780 58.100 0.025 0.000 1.149 16 Y CB -0.279 38.229 38.460 0.081 0.000 0.976 16 Y HN -0.011 nan 8.280 nan 0.000 0.505 17 L N -1.258 119.921 121.223 -0.073 0.000 2.005 17 L HA -0.202 4.138 4.340 0.001 0.000 0.207 17 L C 2.373 179.175 176.870 -0.114 0.000 1.072 17 L CA 1.289 56.053 54.840 -0.128 0.000 0.744 17 L CB -0.876 41.177 42.059 -0.010 0.000 0.895 17 L HN 0.095 nan 8.230 nan 0.000 0.433 18 V N -1.034 118.836 119.914 -0.072 0.000 2.343 18 V HA -0.308 3.812 4.120 0.001 0.000 0.247 18 V C 2.460 178.532 176.094 -0.036 0.000 1.051 18 V CA 1.823 64.094 62.300 -0.048 0.000 1.036 18 V CB -0.712 31.090 31.823 -0.035 0.000 0.654 18 V HN 0.561 nan 8.190 nan 0.000 0.451 19 C N -0.449 118.838 119.300 -0.022 0.000 2.467 19 C HA 0.396 4.857 4.460 0.001 0.000 0.279 19 C C 2.105 177.098 174.990 0.004 0.000 1.347 19 C CA 0.187 59.228 59.018 0.038 0.000 1.748 19 C CB -1.199 26.638 27.740 0.161 0.000 1.977 19 C HN 0.851 nan 8.230 nan 0.000 0.501 20 G N 1.079 109.834 108.800 -0.075 0.000 2.591 20 G HA2 -0.348 3.613 3.960 0.001 0.000 0.298 20 G HA3 -0.348 3.613 3.960 0.001 0.000 0.298 20 G C 0.652 175.518 174.900 -0.057 0.000 1.195 20 G CA 0.740 45.773 45.100 -0.113 0.000 0.989 20 G HN 0.488 nan 8.290 nan 0.000 0.551 21 E N 0.742 120.924 120.200 -0.030 0.000 2.268 21 E HA -0.035 4.316 4.350 0.001 0.000 0.195 21 E C 2.702 179.309 176.600 0.011 0.000 0.995 21 E CA 0.782 57.177 56.400 -0.008 0.000 0.836 21 E CB -0.058 29.637 29.700 -0.008 0.000 0.763 21 E HN 0.497 nan 8.360 nan 0.000 0.491 22 R N 0.546 121.059 120.500 0.023 0.000 2.152 22 R HA -0.044 4.297 4.340 0.001 0.000 0.232 22 R C 1.299 177.632 176.300 0.056 0.000 1.117 22 R CA 0.566 56.690 56.100 0.039 0.000 0.981 22 R CB -0.397 29.934 30.300 0.053 0.000 0.870 22 R HN 0.175 nan 8.270 nan 0.000 0.451 23 G N 0.524 109.376 108.800 0.086 0.000 2.692 23 G HA2 -0.286 3.674 3.960 0.001 0.000 0.248 23 G HA3 -0.286 3.674 3.960 0.001 0.000 0.248 23 G C -0.192 174.851 174.900 0.237 0.000 1.340 23 G CA 0.150 45.318 45.100 0.114 0.000 0.896 23 G HN 0.391 nan 8.290 nan 0.000 0.570 24 F N -3.864 116.159 119.950 0.122 0.000 2.779 24 F HA 0.793 5.320 4.527 0.000 0.000 0.316 24 F C -1.274 174.684 175.800 0.264 0.000 1.164 24 F CA -1.859 56.242 58.000 0.168 0.000 0.924 24 F CB 1.409 40.505 39.000 0.160 0.000 1.348 24 F HN 0.914 nan 8.300 nan 0.000 0.467 25 F N 2.863 122.990 119.950 0.296 0.000 2.445 25 F HA 0.468 4.995 4.527 0.000 0.000 0.348 25 F C -1.818 174.193 175.800 0.351 0.000 1.125 25 F CA -2.243 55.869 58.000 0.186 0.000 0.983 25 F CB 0.969 40.026 39.000 0.095 0.000 1.198 25 F HN 0.566 nan 8.300 nan 0.000 0.436 26 Y N 5.505 126.011 120.300 0.343 0.000 2.404 26 Y HA 0.476 5.027 4.550 0.001 0.000 0.344 26 Y C -0.418 175.362 175.900 -0.201 0.000 0.970 26 Y CA -0.464 57.695 58.100 0.098 0.000 1.180 26 Y CB 0.756 39.381 38.460 0.276 0.000 1.138 26 Y HN 0.592 nan 8.280 nan 0.000 0.510 27 T N 6.085 120.075 114.554 -0.940 0.000 3.068 27 T HA 0.249 4.599 4.350 0.001 0.000 0.364 27 T C -1.826 172.447 174.700 -0.713 0.000 1.161 27 T CA -1.371 60.242 62.100 -0.812 0.000 1.155 27 T CB 1.108 69.414 68.868 -0.936 0.000 1.060 27 T HN 0.499 nan 8.240 nan 0.000 0.513 28 P HA 0.041 nan 4.420 nan 0.000 0.220 28 P C 0.241 177.388 177.300 -0.254 0.000 1.148 28 P CA 0.946 63.777 63.100 -0.447 0.000 0.803 28 P CB 0.398 31.943 31.700 -0.258 0.000 0.782 29 K N 0.000 120.272 120.400 -0.213 0.000 0.000 29 K HA 0.000 4.320 4.320 0.001 0.000 0.000 29 K CA 0.000 56.208 56.287 -0.132 0.000 0.000 29 K CB 0.000 32.450 32.500 -0.084 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000