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 1dei_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERG 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 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 V N 4.215 123.605 119.914 -0.873 0.000 2.525 2 V HA 0.349 4.478 4.120 0.015 0.000 0.299 2 V C -0.903 174.817 176.094 -0.623 0.000 1.034 2 V CA -0.850 61.152 62.300 -0.497 0.000 0.863 2 V CB 1.696 33.313 31.823 -0.343 0.000 0.999 2 V HN 0.659 nan 8.190 nan 0.000 0.423 3 N N 3.959 122.565 118.700 -0.158 0.000 2.411 3 N HA 0.204 4.954 4.740 0.015 0.000 0.259 3 N C 0.606 176.113 175.510 -0.005 0.000 1.103 3 N CA 0.195 53.292 53.050 0.079 0.000 0.954 3 N CB 1.260 39.864 38.487 0.196 0.000 1.085 3 N HN 0.662 nan 8.380 nan 0.000 0.485 4 Q N 1.628 121.414 119.800 -0.022 0.000 2.319 4 Q HA 0.064 4.414 4.340 0.015 0.000 0.202 4 Q C -0.270 175.651 176.000 -0.131 0.000 0.896 4 Q CA 0.016 55.754 55.803 -0.108 0.000 0.942 4 Q CB 0.275 28.911 28.738 -0.169 0.000 1.083 4 Q HN 0.656 nan 8.270 nan 0.000 0.510 5 H N 0.410 119.494 119.070 0.023 0.000 2.629 5 H HA 0.226 4.790 4.556 0.013 0.000 0.357 5 H C -0.320 175.027 175.328 0.032 0.000 1.121 5 H CA 0.278 56.346 56.048 0.034 0.000 1.406 5 H CB 0.983 30.778 29.762 0.053 0.000 1.456 5 H HN 0.054 nan 8.280 nan 0.000 0.579 6 L N 3.398 124.709 121.223 0.146 0.000 2.353 6 L HA 0.280 4.630 4.340 0.015 0.000 0.270 6 L C -0.703 176.248 176.870 0.136 0.000 1.003 6 L CA -0.317 54.596 54.840 0.122 0.000 0.862 6 L CB 0.862 42.967 42.059 0.076 0.000 1.221 6 L HN 0.506 nan 8.230 nan 0.000 0.430 7 C N 1.627 121.023 119.300 0.160 0.000 2.707 7 C HA 0.886 5.355 4.460 0.015 0.000 0.313 7 C C 1.237 176.289 174.990 0.104 0.000 1.209 7 C CA -0.024 59.067 59.018 0.121 0.000 1.635 7 C CB 1.133 28.938 27.740 0.107 0.000 2.206 7 C HN 1.068 nan 8.230 nan 0.000 0.485 8 G N 2.517 111.347 108.800 0.051 0.000 2.634 8 G HA2 -0.343 3.626 3.960 0.015 0.000 0.309 8 G HA3 -0.343 3.626 3.960 0.015 0.000 0.309 8 G C 1.333 176.218 174.900 -0.024 0.000 1.265 8 G CA 1.376 46.478 45.100 0.004 0.000 0.998 8 G HN 1.632 nan 8.290 nan 0.000 0.551 9 S N -0.744 114.889 115.700 -0.112 0.000 2.399 9 S HA -0.144 4.335 4.470 0.015 0.000 0.231 9 S C 1.801 176.326 174.600 -0.125 0.000 1.022 9 S CA 2.170 60.281 58.200 -0.149 0.000 0.983 9 S CB -0.612 62.447 63.200 -0.235 0.000 0.803 9 S HN 0.826 nan 8.310 nan 0.000 0.480 10 H N 0.684 119.767 119.070 0.022 0.000 2.421 10 H HA 0.164 4.731 4.556 0.018 0.000 0.298 10 H C 2.175 177.524 175.328 0.035 0.000 1.087 10 H CA 1.306 57.371 56.048 0.028 0.000 1.330 10 H CB -0.112 29.671 29.762 0.034 0.000 1.388 10 H HN 0.242 nan 8.280 nan 0.000 0.526 11 L N 0.127 121.438 121.223 0.146 0.000 2.056 11 L HA -0.166 4.184 4.340 0.015 0.000 0.207 11 L C 2.104 179.025 176.870 0.084 0.000 1.078 11 L CA 0.834 55.734 54.840 0.100 0.000 0.749 11 L CB -0.101 42.003 42.059 0.076 0.000 0.901 11 L HN 0.201 nan 8.230 nan 0.000 0.433 12 V N -0.004 119.950 119.914 0.067 0.000 2.343 12 V HA -0.289 3.840 4.120 0.015 0.000 0.247 12 V C 2.281 178.436 176.094 0.102 0.000 1.051 12 V CA 1.869 64.210 62.300 0.069 0.000 1.036 12 V CB -0.435 31.407 31.823 0.030 0.000 0.654 12 V HN 0.488 nan 8.190 nan 0.000 0.451 13 E N 0.278 120.529 120.200 0.086 0.000 2.077 13 E HA -0.171 4.188 4.350 0.015 0.000 0.193 13 E C 2.307 178.989 176.600 0.138 0.000 0.989 13 E CA 1.314 57.776 56.400 0.104 0.000 0.800 13 E CB -0.358 29.402 29.700 0.100 0.000 0.746 13 E HN 0.604 nan 8.360 nan 0.000 0.452 14 A N 0.898 123.786 122.820 0.114 0.000 1.898 14 A HA -0.126 4.203 4.320 0.015 0.000 0.216 14 A C 2.154 179.788 177.584 0.084 0.000 1.181 14 A CA 0.963 53.053 52.037 0.088 0.000 0.620 14 A CB -0.524 18.518 19.000 0.070 0.000 0.819 14 A HN 0.126 nan 8.150 nan 0.000 0.442 15 L N -2.416 118.861 121.223 0.091 0.000 2.141 15 L HA -0.156 4.194 4.340 0.015 0.000 0.209 15 L C 2.487 179.405 176.870 0.081 0.000 1.094 15 L CA 1.323 56.205 54.840 0.070 0.000 0.763 15 L CB -0.484 41.616 42.059 0.068 0.000 0.908 15 L HN 0.545 nan 8.230 nan 0.000 0.437 16 Y N -0.069 120.240 120.300 0.015 0.000 2.242 16 Y HA -0.257 4.302 4.550 0.015 0.000 0.291 16 Y C 2.300 178.207 175.900 0.011 0.000 1.137 16 Y CA 1.413 59.520 58.100 0.012 0.000 1.181 16 Y CB 0.111 38.579 38.460 0.013 0.000 0.989 16 Y HN 0.081 nan 8.280 nan 0.000 0.527 17 L N -0.955 120.360 121.223 0.154 0.000 2.005 17 L HA -0.119 4.230 4.340 0.015 0.000 0.207 17 L C 2.121 178.998 176.870 0.012 0.000 1.072 17 L CA 1.657 56.547 54.840 0.084 0.000 0.744 17 L CB -0.972 41.136 42.059 0.081 0.000 0.895 17 L HN 0.060 nan 8.230 nan 0.000 0.433 18 V N -1.150 118.770 119.914 0.010 0.000 2.379 18 V HA -0.258 3.871 4.120 0.015 0.000 0.245 18 V C 2.341 178.415 176.094 -0.034 0.000 1.044 18 V CA 1.790 64.085 62.300 -0.008 0.000 1.036 18 V CB -0.283 31.543 31.823 0.004 0.000 0.664 18 V HN 0.673 nan 8.190 nan 0.000 0.453 19 C N -0.200 119.066 119.300 -0.055 0.000 2.674 19 C HA 0.390 4.859 4.460 0.015 0.000 0.276 19 C C 1.672 176.577 174.990 -0.141 0.000 1.300 19 C CA -0.522 58.447 59.018 -0.081 0.000 1.732 19 C CB -1.191 26.506 27.740 -0.072 0.000 2.076 19 C HN 0.533 nan 8.230 nan 0.000 0.548 20 G N 1.111 109.776 108.800 -0.225 0.000 2.380 20 G HA2 0.292 4.262 3.960 0.015 0.000 0.242 20 G HA3 0.292 4.262 3.960 0.015 0.000 0.242 20 G C -0.553 174.243 174.900 -0.173 0.000 1.298 20 G CA 0.106 45.009 45.100 -0.328 0.000 0.878 20 G HN 0.566 nan 8.290 nan 0.000 0.542 21 E N 1.059 121.172 120.200 -0.144 0.000 2.089 21 E HA 0.408 4.767 4.350 0.015 0.000 0.284 21 E C 0.212 176.778 176.600 -0.057 0.000 1.023 21 E CA -0.501 55.851 56.400 -0.080 0.000 0.819 21 E CB 0.285 29.947 29.700 -0.064 0.000 1.076 21 E HN 0.605 nan 8.360 nan 0.000 0.396 22 R N 2.552 123.030 120.500 -0.038 0.000 2.603 22 R HA 0.381 4.730 4.340 0.015 0.000 0.280 22 R C -0.020 176.274 176.300 -0.011 0.000 1.185 22 R CA -0.921 55.169 56.100 -0.016 0.000 1.039 22 R CB 0.479 30.777 30.300 -0.003 0.000 1.247 22 R HN 0.494 nan 8.270 nan 0.000 0.413 23 G N 0.000 108.796 108.800 -0.007 0.000 5.446 23 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 23 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 23 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925