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 1htv_1_G DATA FIRST_RESID 701 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC 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 701 G HA2 0.000 nan 3.960 nan 0.000 0.244 701 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 701 G C 0.000 174.888 174.900 -0.020 0.000 0.946 701 G CA 0.000 45.152 45.100 0.086 0.000 0.502 702 I N 0.362 120.790 120.570 -0.235 0.000 2.394 702 I HA -0.050 4.121 4.170 0.001 0.000 0.251 702 I C 2.581 178.525 176.117 -0.288 0.000 1.136 702 I CA 1.535 62.467 61.300 -0.615 0.000 1.425 702 I CB -0.048 37.452 38.000 -0.834 0.000 1.079 702 I HN 0.275 nan 8.210 nan 0.000 0.425 703 V N 0.567 120.384 119.914 -0.161 0.000 2.287 703 V HA -0.326 3.794 4.120 0.001 0.000 0.248 703 V C 2.494 178.544 176.094 -0.073 0.000 1.053 703 V CA 2.324 64.564 62.300 -0.099 0.000 1.027 703 V CB -0.850 30.937 31.823 -0.061 0.000 0.646 703 V HN 0.558 nan 8.190 nan 0.000 0.447 704 E N -0.444 119.725 120.200 -0.051 0.000 2.106 704 E HA -0.277 4.073 4.350 0.001 0.000 0.192 704 E C 2.318 178.903 176.600 -0.025 0.000 0.984 704 E CA 1.437 57.822 56.400 -0.025 0.000 0.806 704 E CB -0.093 29.605 29.700 -0.003 0.000 0.750 704 E HN 0.668 nan 8.360 nan 0.000 0.458 705 Q N -0.519 119.258 119.800 -0.039 0.000 2.083 705 Q HA -0.122 4.218 4.340 0.001 0.000 0.198 705 Q C 1.962 177.938 176.000 -0.039 0.000 0.969 705 Q CA 1.649 57.441 55.803 -0.019 0.000 0.838 705 Q CB 0.075 28.821 28.738 0.014 0.000 0.900 705 Q HN 0.421 nan 8.270 nan 0.000 0.436 706 c N -0.986 117.562 118.600 -0.087 0.000 2.551 706 c HA 0.107 4.678 4.570 0.001 0.000 0.277 706 c C 2.740 176.798 174.090 -0.052 0.000 1.349 706 c CA -0.214 56.071 56.329 -0.072 0.000 1.750 706 c CB -0.722 41.722 42.510 -0.110 0.000 2.058 706 c HN 0.725 nan 8.230 nan 0.000 0.518 707 C N 0.532 119.800 119.300 -0.054 0.000 2.541 707 C HA 0.014 4.475 4.460 0.001 0.000 0.284 707 C C 2.841 177.815 174.990 -0.025 0.000 1.341 707 C CA 1.499 60.494 59.018 -0.038 0.000 1.732 707 C CB -1.179 26.536 27.740 -0.040 0.000 2.126 707 C HN 0.594 nan 8.230 nan 0.000 0.505 708 T N -0.207 114.333 114.554 -0.023 0.000 2.978 708 T HA 0.049 4.400 4.350 0.001 0.000 0.262 708 T C 1.012 175.708 174.700 -0.008 0.000 1.063 708 T CA 1.291 63.384 62.100 -0.013 0.000 1.140 708 T CB -0.105 68.757 68.868 -0.009 0.000 0.886 708 T HN 0.547 nan 8.240 nan 0.000 0.470 709 S N -0.793 114.902 115.700 -0.008 0.000 2.776 709 S HA 0.672 5.143 4.470 0.001 0.000 0.306 709 S C -1.093 173.505 174.600 -0.003 0.000 1.114 709 S CA -0.778 57.422 58.200 -0.001 0.000 0.973 709 S CB 0.554 63.758 63.200 0.008 0.000 1.250 709 S HN 0.044 nan 8.310 nan 0.000 0.549 710 I N 1.366 121.938 120.570 0.004 0.000 2.412 710 I HA 0.513 4.684 4.170 0.001 0.000 0.296 710 I C -0.331 175.793 176.117 0.012 0.000 0.987 710 I CA -0.148 61.154 61.300 0.004 0.000 1.180 710 I CB 1.178 39.182 38.000 0.008 0.000 1.340 710 I HN 0.798 nan 8.210 nan 0.000 0.455 711 c N 3.886 122.490 118.600 0.007 0.000 2.783 711 c HA 0.917 5.488 4.570 0.001 0.000 0.312 711 c C 0.167 174.264 174.090 0.012 0.000 1.182 711 c CA -0.454 55.886 56.329 0.020 0.000 1.432 711 c CB 0.792 43.311 42.510 0.014 0.000 1.933 711 c HN 0.887 nan 8.230 nan 0.000 0.473 712 S N 2.631 118.348 115.700 0.028 0.000 2.667 712 S HA 0.567 5.038 4.470 0.001 0.000 0.292 712 S C 0.862 175.437 174.600 -0.042 0.000 1.108 712 S CA -0.188 58.013 58.200 0.001 0.000 0.992 712 S CB 0.294 63.514 63.200 0.033 0.000 1.269 712 S HN 1.312 nan 8.310 nan 0.000 0.528 713 L N 0.612 121.746 121.223 -0.148 0.000 1.956 713 L HA -0.042 4.299 4.340 0.001 0.000 0.216 713 L C 2.285 178.986 176.870 -0.281 0.000 1.073 713 L CA 1.978 56.636 54.840 -0.304 0.000 0.762 713 L CB -1.400 40.308 42.059 -0.584 0.000 0.889 713 L HN 0.806 nan 8.230 nan 0.000 0.433 714 Y N -1.224 119.094 120.300 0.031 0.000 2.716 714 Y HA -0.167 4.383 4.550 0.000 0.000 0.302 714 Y C 2.528 178.460 175.900 0.053 0.000 1.160 714 Y CA 0.811 58.931 58.100 0.034 0.000 1.362 714 Y CB -0.396 38.078 38.460 0.023 0.000 0.988 714 Y HN 0.425 nan 8.280 nan 0.000 0.546 715 Q N -0.192 119.696 119.800 0.147 0.000 2.297 715 Q HA 0.067 4.407 4.340 0.001 0.000 0.203 715 Q C 1.851 177.981 176.000 0.217 0.000 0.931 715 Q CA 0.467 56.372 55.803 0.170 0.000 0.885 715 Q CB 0.098 28.914 28.738 0.129 0.000 0.991 715 Q HN 0.503 nan 8.270 nan 0.000 0.498 716 L N -0.005 121.289 121.223 0.118 0.000 2.131 716 L HA -0.057 4.283 4.340 0.001 0.000 0.206 716 L C 2.012 178.974 176.870 0.154 0.000 1.087 716 L CA 0.985 55.893 54.840 0.114 0.000 0.767 716 L CB -0.163 41.904 42.059 0.014 0.000 0.917 716 L HN 0.246 nan 8.230 nan 0.000 0.441 717 E N 0.432 120.690 120.200 0.097 0.000 2.204 717 E HA -0.189 4.162 4.350 0.001 0.000 0.195 717 E C 1.712 178.367 176.600 0.092 0.000 0.990 717 E CA 0.812 57.262 56.400 0.083 0.000 0.821 717 E CB 0.003 29.745 29.700 0.069 0.000 0.750 717 E HN 0.523 nan 8.360 nan 0.000 0.477 718 N N -0.782 117.984 118.700 0.109 0.000 2.381 718 N HA -0.143 4.597 4.740 0.001 0.000 0.182 718 N C 0.683 176.105 175.510 -0.146 0.000 1.025 718 N CA 0.540 53.581 53.050 -0.016 0.000 0.888 718 N CB 0.086 38.544 38.487 -0.049 0.000 0.965 718 N HN 0.202 nan 8.380 nan 0.000 0.438 719 Y N 0.215 120.524 120.300 0.015 0.000 2.457 719 Y HA 0.206 4.757 4.550 0.001 0.000 0.263 719 Y C 0.778 176.682 175.900 0.007 0.000 1.164 719 Y CA -0.638 57.468 58.100 0.009 0.000 1.274 719 Y CB 0.066 38.530 38.460 0.006 0.000 1.097 719 Y HN 0.003 nan 8.280 nan 0.000 0.523 720 C N 1.882 121.248 119.300 0.109 0.000 2.605 720 C HA 0.165 4.626 4.460 0.001 0.000 0.404 720 C C 0.756 175.767 174.990 0.035 0.000 1.284 720 C CA -0.891 58.168 59.018 0.067 0.000 2.199 720 C CB -0.228 27.541 27.740 0.049 0.000 2.647 720 C HN 0.372 nan 8.230 nan 0.000 0.604 721 N N 0.000 118.718 118.700 0.030 0.000 1.763 721 N HA 0.000 4.741 4.740 0.001 0.000 0.220 721 N CA 0.000 53.059 53.050 0.016 0.000 0.885 721 N CB 0.000 38.498 38.487 0.018 0.000 1.341 721 N HN 0.000 nan 8.380 nan 0.000 0.667