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 1vtp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEYASKVDEY VGEVENDLQK SKVAVS 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 S HA 0.000 4.501 4.470 0.052 0.000 0.327 1 S C 0.000 174.646 174.600 0.077 0.000 1.055 1 S CA 0.000 58.240 58.200 0.067 0.000 1.107 1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 2 E N 1.687 121.921 120.200 0.057 0.000 2.303 2 E HA -0.030 4.330 4.350 0.018 0.000 0.211 2 E C -0.703 175.898 176.600 0.000 0.000 1.223 2 E CA 0.187 56.593 56.400 0.010 0.000 1.344 2 E CB -1.305 28.361 29.700 -0.056 0.000 1.299 2 E HN 0.483 8.874 8.360 0.051 0.000 0.441 3 Y N -1.336 118.954 120.300 -0.017 0.000 2.448 3 Y HA -0.146 4.394 4.550 -0.017 0.000 0.289 3 Y C -0.303 175.594 175.900 -0.005 0.000 1.114 3 Y CA 1.126 59.219 58.100 -0.013 0.000 1.235 3 Y CB 0.984 39.438 38.460 -0.010 0.000 1.045 3 Y HN -0.819 7.443 8.280 0.201 0.138 0.554 4 A N -5.536 117.375 122.820 0.151 0.000 2.653 4 A HA 0.118 4.482 4.320 0.074 0.000 0.231 4 A C -0.623 176.999 177.584 0.062 0.000 1.146 4 A CA 0.518 52.614 52.037 0.097 0.000 1.024 4 A CB 0.606 19.673 19.000 0.112 0.000 1.202 4 A HN -0.251 7.983 8.150 0.141 0.000 0.543 5 S N 0.268 116.002 115.700 0.057 0.000 2.694 5 S HA 0.076 4.570 4.470 0.041 0.000 0.225 5 S C 1.574 176.199 174.600 0.043 0.000 1.012 5 S CA 1.853 60.079 58.200 0.044 0.000 0.896 5 S CB 1.022 64.247 63.200 0.041 0.000 0.838 5 S HN -0.121 8.228 8.310 0.064 0.000 0.604 6 K N 1.426 121.847 120.400 0.036 0.000 2.360 6 K HA -0.175 4.186 4.320 0.069 0.000 0.201 6 K C 1.911 178.551 176.600 0.066 0.000 1.046 6 K CA 2.326 58.641 56.287 0.046 0.000 0.945 6 K CB -0.416 32.082 32.500 -0.004 0.000 0.750 6 K HN 0.165 8.433 8.250 0.031 0.000 0.464 7 V N -5.398 114.537 119.914 0.036 0.000 2.324 7 V HA -0.427 3.710 4.120 0.027 0.000 0.250 7 V C 0.511 176.643 176.094 0.063 0.000 1.060 7 V CA 3.162 65.483 62.300 0.036 0.000 1.042 7 V CB -0.782 31.051 31.823 0.017 0.000 0.650 7 V HN -0.115 8.113 8.190 0.025 -0.023 0.450 8 D N -2.039 118.395 120.400 0.056 0.000 2.259 8 D HA -0.023 4.642 4.640 0.041 0.000 0.216 8 D C 2.272 178.604 176.300 0.053 0.000 0.961 8 D CA 2.637 56.665 54.000 0.046 0.000 0.878 8 D CB 1.098 41.917 40.800 0.033 0.000 1.009 8 D HN -0.782 7.602 8.370 0.050 0.017 0.490 9 E N -0.875 119.365 120.200 0.067 0.000 2.153 9 E HA -0.291 4.083 4.350 0.041 0.000 0.194 9 E C 1.724 178.381 176.600 0.094 0.000 0.988 9 E CA 2.242 58.683 56.400 0.068 0.000 0.811 9 E CB 0.158 29.901 29.700 0.073 0.000 0.746 9 E HN -0.598 7.801 8.360 0.065 0.000 0.466 10 Y N -1.263 119.033 120.300 -0.007 0.000 2.478 10 Y HA 0.019 4.565 4.550 -0.008 0.000 0.261 10 Y C 1.044 176.938 175.900 -0.011 0.000 1.127 10 Y CA 0.682 58.777 58.100 -0.010 0.000 1.288 10 Y CB 1.511 39.963 38.460 -0.014 0.000 1.084 10 Y HN -0.120 8.158 8.280 0.209 0.128 0.530 11 V N 1.793 121.744 119.914 0.061 0.000 2.313 11 V HA -0.540 3.612 4.120 0.054 0.000 0.253 11 V C 1.575 177.623 176.094 -0.076 0.000 1.070 11 V CA 3.587 65.894 62.300 0.011 0.000 1.057 11 V CB -0.272 31.560 31.823 0.015 0.000 0.653 11 V HN -0.898 7.178 8.190 0.096 0.171 0.450 12 G N -2.422 106.308 108.800 -0.117 0.000 2.459 12 G HA2 -0.440 3.467 3.960 -0.089 0.000 0.217 12 G HA3 -0.440 3.442 3.960 -0.130 0.000 0.217 12 G C 0.981 175.757 174.900 -0.205 0.000 1.183 12 G CA 2.220 47.239 45.100 -0.134 0.000 0.776 12 G HN 0.427 8.642 8.290 -0.096 0.017 0.552 13 E N 2.285 122.246 120.200 -0.399 0.000 2.110 13 E HA -0.302 3.869 4.350 -0.299 0.000 0.193 13 E C 2.604 179.039 176.600 -0.275 0.000 0.988 13 E CA 2.548 58.663 56.400 -0.476 0.000 0.804 13 E CB -0.165 28.883 29.700 -1.087 0.000 0.745 13 E HN -0.605 7.454 8.360 -0.501 0.000 0.458 14 V N 0.076 119.869 119.914 -0.203 0.000 2.287 14 V HA -0.531 3.627 4.120 0.063 0.000 0.248 14 V C 1.536 177.615 176.094 -0.025 0.000 1.053 14 V CA 4.767 67.066 62.300 -0.002 0.000 1.027 14 V CB -0.642 31.219 31.823 0.064 0.000 0.646 14 V HN -0.354 7.573 8.190 -0.292 0.087 0.447 15 E N -0.803 119.369 120.200 -0.046 0.000 2.058 15 E HA -0.493 3.845 4.350 -0.020 0.000 0.194 15 E C 2.177 178.755 176.600 -0.037 0.000 0.997 15 E CA 3.437 59.816 56.400 -0.035 0.000 0.801 15 E CB -0.424 29.253 29.700 -0.040 0.000 0.746 15 E HN -0.092 8.229 8.360 -0.064 0.000 0.450 16 N N -0.373 118.292 118.700 -0.059 0.000 2.061 16 N HA -0.375 4.341 4.740 -0.041 0.000 0.193 16 N C 2.102 177.594 175.510 -0.030 0.000 1.030 16 N CA 3.520 56.540 53.050 -0.050 0.000 0.856 16 N CB -0.150 38.293 38.487 -0.073 0.000 1.023 16 N HN -0.389 7.868 8.380 -0.085 0.072 0.424 17 D N 0.502 120.887 120.400 -0.025 0.000 2.104 17 D HA -0.250 4.389 4.640 -0.002 0.000 0.194 17 D C 2.203 178.502 176.300 -0.001 0.000 0.994 17 D CA 3.099 57.098 54.000 -0.002 0.000 0.830 17 D CB 0.015 40.827 40.800 0.021 0.000 0.959 17 D HN -0.255 8.092 8.370 -0.039 0.000 0.452 18 L N 0.108 121.330 121.223 -0.002 0.000 1.990 18 L HA -0.534 3.808 4.340 0.003 0.000 0.213 18 L C 1.811 178.678 176.870 -0.004 0.000 1.072 18 L CA 3.104 57.943 54.840 -0.001 0.000 0.755 18 L CB -0.137 41.921 42.059 -0.002 0.000 0.889 18 L HN 0.019 8.247 8.230 -0.004 0.000 0.432 19 Q N -1.570 118.224 119.800 -0.009 0.000 2.082 19 Q HA -0.526 3.808 4.340 -0.008 0.000 0.211 19 Q C 2.227 178.223 176.000 -0.007 0.000 1.002 19 Q CA 3.362 59.159 55.803 -0.009 0.000 0.868 19 Q CB 0.007 28.737 28.738 -0.014 0.000 0.931 19 Q HN 0.090 8.352 8.270 -0.012 0.000 0.414 20 K N -2.071 118.325 120.400 -0.006 0.000 2.001 20 K HA -0.322 3.995 4.320 -0.004 0.000 0.208 20 K C 3.070 179.669 176.600 -0.002 0.000 1.048 20 K CA 2.650 58.935 56.287 -0.004 0.000 0.932 20 K CB -0.091 32.407 32.500 -0.003 0.000 0.715 20 K HN -0.726 7.519 8.250 -0.008 0.000 0.437 21 S N -0.075 115.625 115.700 0.000 0.000 2.365 21 S HA -0.261 4.211 4.470 0.002 0.000 0.225 21 S C 0.847 175.447 174.600 0.000 0.000 1.039 21 S CA 3.321 61.522 58.200 0.002 0.000 1.033 21 S CB 0.423 63.625 63.200 0.004 0.000 0.887 21 S HN -0.058 8.253 8.310 0.000 0.000 0.447 22 K N 0.276 120.676 120.400 -0.001 0.000 2.687 22 K HA 0.160 4.479 4.320 -0.001 0.000 0.197 22 K C -1.215 175.384 176.600 -0.002 0.000 1.049 22 K CA -0.766 55.520 56.287 -0.001 0.000 1.030 22 K CB 0.709 33.209 32.500 -0.000 0.000 1.261 22 K HN -0.073 8.177 8.250 -0.001 0.000 0.565 23 V N 6.654 126.567 119.914 -0.002 0.000 2.800 23 V HA -0.046 4.150 4.120 -0.004 -0.079 0.365 23 V C -0.835 175.257 176.094 -0.003 0.000 1.527 23 V CA -2.229 60.069 62.300 -0.003 0.000 1.623 23 V CB -1.948 29.873 31.823 -0.003 0.000 1.407 23 V HN 0.576 8.764 8.190 -0.002 0.000 0.527 24 A N 2.766 125.585 122.820 -0.003 0.000 2.799 24 A HA -0.301 4.018 4.320 -0.002 0.000 0.287 24 A C -0.672 176.911 177.584 -0.002 0.000 1.484 24 A CA 0.971 53.006 52.037 -0.002 0.000 0.813 24 A CB -0.865 18.133 19.000 -0.003 0.000 1.009 24 A HN -0.339 7.710 8.150 -0.003 0.100 0.545 25 V N -6.298 113.615 119.914 -0.002 0.000 3.713 25 V HA -0.455 3.665 4.120 -0.001 0.000 0.529 25 V C 0.802 176.895 176.094 -0.001 0.000 0.682 25 V CA 0.339 62.639 62.300 -0.001 0.000 2.089 25 V CB -0.229 31.593 31.823 -0.001 0.000 2.494 25 V HN -0.550 7.607 8.190 -0.002 0.032 0.516 26 S N 0.000 115.699 115.700 -0.001 0.000 2.498 26 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 26 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 26 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 26 S HN 0.000 8.309 8.310 -0.001 0.000 0.517