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 1vkt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQSCTSI SSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.928 174.900 0.046 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 I N 1.176 121.779 120.570 0.055 0.000 2.680 2 I HA 0.301 4.505 4.170 0.056 0.000 0.291 2 I C -2.099 174.056 176.117 0.063 0.000 1.244 2 I CA 0.145 61.487 61.300 0.070 0.000 1.042 2 I CB 1.927 40.000 38.000 0.122 0.000 1.277 2 I HN -0.229 8.011 8.210 0.049 0.000 0.423 3 V N 6.898 126.839 119.914 0.046 0.000 3.632 3 V HA -0.376 3.835 4.120 0.026 -0.076 0.519 3 V C -0.122 175.989 176.094 0.029 0.000 0.682 3 V CA 0.947 63.269 62.300 0.037 0.000 2.074 3 V CB 0.260 32.114 31.823 0.052 0.000 2.490 3 V HN -0.040 8.219 8.190 0.038 -0.046 0.513 4 E N -2.146 118.068 120.200 0.024 0.000 4.202 4 E HA -0.311 4.049 4.350 0.017 0.000 0.388 4 E C -0.997 175.611 176.600 0.014 0.000 0.580 4 E CA 2.467 58.878 56.400 0.018 0.000 1.386 4 E CB -0.320 29.392 29.700 0.019 0.000 1.836 4 E HN 0.449 8.823 8.360 0.023 0.000 0.378 5 Q N -0.900 118.908 119.800 0.014 0.000 2.596 5 Q HA 0.238 4.584 4.340 0.009 0.000 0.190 5 Q C -0.038 175.967 176.000 0.008 0.000 0.905 5 Q CA 0.739 56.548 55.803 0.010 0.000 0.846 5 Q CB 0.285 29.029 28.738 0.011 0.000 1.117 5 Q HN -0.129 8.052 8.270 0.016 0.098 0.630 6 S N -0.108 115.596 115.700 0.007 0.000 2.602 6 S HA 0.140 4.612 4.470 0.004 0.000 0.240 6 S C -0.619 173.983 174.600 0.003 0.000 0.992 6 S CA -0.435 57.767 58.200 0.004 0.000 0.971 6 S CB 1.156 64.357 63.200 0.003 0.000 0.855 6 S HN 0.123 8.438 8.310 0.008 0.000 0.481 7 C N -0.656 118.647 119.300 0.006 0.000 4.950 7 C HA -0.370 4.095 4.460 0.009 0.000 0.289 7 C C 0.723 175.711 174.990 -0.002 0.000 1.883 7 C CA 1.580 60.600 59.018 0.004 0.000 1.887 7 C CB -1.037 26.704 27.740 0.002 0.000 2.346 7 C HN 0.416 8.579 8.230 0.009 0.072 0.587 8 T N 0.649 115.201 114.554 -0.003 0.000 11.819 8 T HA -0.630 3.716 4.350 -0.006 0.000 0.359 8 T C 0.794 175.482 174.700 -0.021 0.000 1.503 8 T CA 2.306 64.400 62.100 -0.009 0.000 2.035 8 T CB -0.186 68.678 68.868 -0.006 0.000 2.410 8 T HN -0.220 7.878 8.240 0.001 0.143 0.441 9 S N -0.223 115.454 115.700 -0.039 0.000 3.261 9 S HA -0.390 4.029 4.470 -0.086 0.000 0.287 9 S C -0.737 173.841 174.600 -0.037 0.000 1.281 9 S CA 1.572 59.739 58.200 -0.054 0.000 1.053 9 S CB -0.677 62.497 63.200 -0.043 0.000 1.251 9 S HN 0.278 8.562 8.310 -0.044 0.000 0.659 10 I N -1.440 119.115 120.570 -0.024 0.000 3.632 10 I HA 0.057 4.218 4.170 -0.015 0.000 0.246 10 I C 0.295 176.407 176.117 -0.008 0.000 1.125 10 I CA 0.992 62.283 61.300 -0.015 0.000 1.519 10 I CB 1.004 38.998 38.000 -0.010 0.000 1.555 10 I HN -0.657 7.476 8.210 -0.022 0.063 0.452 11 S N 0.603 116.300 115.700 -0.005 0.000 2.560 11 S HA 0.088 4.559 4.470 0.002 0.000 0.227 11 S C -0.495 174.112 174.600 0.011 0.000 1.280 11 S CA 0.372 58.573 58.200 0.001 0.000 1.260 11 S CB -0.593 62.604 63.200 -0.004 0.000 1.002 11 S HN 0.140 8.446 8.310 -0.007 0.000 0.509 12 S N -1.316 114.392 115.700 0.013 0.000 2.752 12 S HA 0.056 4.560 4.470 0.055 0.000 0.242 12 S C 0.215 174.813 174.600 -0.004 0.000 0.914 12 S CA 0.184 58.398 58.200 0.023 0.000 1.427 12 S CB 0.564 63.769 63.200 0.009 0.000 1.244 12 S HN -0.548 7.698 8.310 0.002 0.065 0.655 13 L N -1.269 119.945 121.223 -0.016 0.000 2.395 13 L HA -0.049 4.226 4.340 -0.192 -0.050 0.218 13 L C 0.629 177.490 176.870 -0.015 0.000 1.130 13 L CA 1.920 56.710 54.840 -0.083 0.000 0.826 13 L CB -1.259 40.746 42.059 -0.090 0.000 0.941 13 L HN -0.313 7.919 8.230 0.004 0.000 0.451 14 Y N -0.214 120.056 120.300 -0.050 0.000 2.298 14 Y HA -0.471 4.068 4.550 -0.019 0.000 0.287 14 Y C 1.490 177.388 175.900 -0.003 0.000 1.164 14 Y CA 3.520 61.608 58.100 -0.020 0.000 1.229 14 Y CB -0.322 38.133 38.460 -0.009 0.000 0.977 14 Y HN -0.185 8.169 8.280 0.189 0.040 0.538 15 Q N -1.235 118.613 119.800 0.079 0.000 2.137 15 Q HA -0.138 4.258 4.340 0.092 0.000 0.198 15 Q C 1.906 177.933 176.000 0.045 0.000 0.960 15 Q CA 2.016 57.867 55.803 0.081 0.000 0.847 15 Q CB -0.329 28.479 28.738 0.117 0.000 0.915 15 Q HN -0.420 7.745 8.270 0.100 0.166 0.448 16 L N 0.443 121.531 121.223 -0.226 0.000 2.447 16 L HA -0.263 3.063 4.340 -1.690 0.000 0.225 16 L C 1.793 178.580 176.870 -0.138 0.000 1.148 16 L CA 2.185 56.657 54.840 -0.613 0.000 0.808 16 L CB -0.082 41.654 42.059 -0.539 0.000 0.928 16 L HN -0.506 7.493 8.230 -0.181 0.122 0.448 17 E N -0.853 119.296 120.200 -0.085 0.000 2.472 17 E HA -0.205 4.102 4.350 -0.072 0.000 0.200 17 E C 0.559 177.173 176.600 0.022 0.000 1.046 17 E CA 2.006 58.356 56.400 -0.083 0.000 0.871 17 E CB -0.294 29.256 29.700 -0.249 0.000 0.806 17 E HN -0.093 7.993 8.360 -0.119 0.202 0.533 18 N N -3.344 115.462 118.700 0.176 0.000 2.204 18 N HA 0.037 4.812 4.740 0.057 0.000 0.219 18 N C -0.341 175.282 175.510 0.189 0.000 1.151 18 N CA -0.154 52.982 53.050 0.143 0.000 0.867 18 N CB 0.600 39.135 38.487 0.081 0.000 1.043 18 N HN -0.355 8.015 8.380 0.286 0.182 0.516 19 Y N -1.675 118.604 120.300 -0.035 0.000 2.436 19 Y HA -0.001 4.538 4.550 -0.019 0.000 0.288 19 Y C 0.883 176.770 175.900 -0.021 0.000 1.112 19 Y CA 0.842 58.928 58.100 -0.023 0.000 1.220 19 Y CB -0.039 38.411 38.460 -0.018 0.000 1.073 19 Y HN -0.522 7.885 8.280 0.498 0.172 0.552 20 C N -1.187 118.202 119.300 0.149 0.000 2.837 20 C HA -0.167 4.334 4.460 0.067 0.000 0.381 20 C C 1.010 176.021 174.990 0.035 0.000 1.298 20 C CA -1.472 57.587 59.018 0.067 0.000 2.083 20 C CB -0.543 27.219 27.740 0.037 0.000 2.664 20 C HN -0.070 8.260 8.230 0.167 0.000 0.736 21 N N 0.000 118.711 118.700 0.019 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.053 53.050 0.005 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 8.392 8.380 0.020 0.000 0.667