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 2bta_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEELQDDYED MMEEN 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 M HA 0.000 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 E N 3.357 123.569 120.200 0.019 0.000 2.410 2 E HA -0.049 4.312 4.350 0.017 0.000 0.255 2 E C -1.133 175.494 176.600 0.046 0.000 1.194 2 E CA -0.119 56.294 56.400 0.022 0.000 0.955 2 E CB 0.922 30.628 29.700 0.011 0.000 0.988 2 E HN -0.029 8.341 8.360 0.018 0.000 0.461 3 E N -0.248 119.988 120.200 0.060 0.000 2.075 3 E HA -0.072 4.351 4.350 0.122 0.000 0.190 3 E C -0.090 176.638 176.600 0.214 0.000 0.969 3 E CA 0.236 56.712 56.400 0.127 0.000 0.815 3 E CB -0.130 29.647 29.700 0.129 0.000 0.776 3 E HN 0.169 8.551 8.360 0.037 0.000 0.457 4 L N 1.826 123.082 121.223 0.056 0.000 2.623 4 L HA -0.087 4.090 4.340 -0.272 0.000 0.281 4 L C -0.202 176.681 176.870 0.023 0.000 1.150 4 L CA 0.113 54.875 54.840 -0.130 0.000 0.965 4 L CB -1.424 40.428 42.059 -0.346 0.000 1.303 4 L HN -0.397 7.834 8.230 0.002 0.000 0.467 5 Q N 5.233 125.163 119.800 0.216 0.000 2.963 5 Q HA 0.123 4.515 4.340 0.086 0.000 0.196 5 Q C -0.328 175.752 176.000 0.135 0.000 1.137 5 Q CA -0.681 55.215 55.803 0.155 0.000 0.567 5 Q CB 0.798 29.635 28.738 0.165 0.000 4.889 5 Q HN -0.493 8.086 8.270 0.515 0.000 0.337 6 D N -2.845 117.626 120.400 0.118 0.000 2.473 6 D HA 0.126 4.799 4.640 0.055 0.000 0.230 6 D C -0.584 175.761 176.300 0.075 0.000 1.097 6 D CA 1.121 55.164 54.000 0.072 0.000 0.861 6 D CB 0.662 41.489 40.800 0.046 0.000 1.114 6 D HN 0.239 8.673 8.370 0.106 0.000 0.500 7 D N -0.563 119.893 120.400 0.093 0.000 3.179 7 D HA 0.159 4.845 4.640 0.075 0.000 0.267 7 D C -1.721 174.678 176.300 0.167 0.000 1.348 7 D CA -0.046 54.007 54.000 0.089 0.000 0.897 7 D CB -1.092 39.736 40.800 0.046 0.000 1.062 7 D HN -0.082 8.348 8.370 0.100 0.000 0.494 8 Y N 0.402 120.702 120.300 -0.000 0.000 2.396 8 Y HA 0.132 4.682 4.550 -0.000 0.000 0.332 8 Y C -2.380 173.520 175.900 -0.000 0.000 1.034 8 Y CA -0.898 57.202 58.100 -0.000 0.000 1.057 8 Y CB 2.025 40.484 38.460 -0.000 0.000 1.220 8 Y HN -0.323 8.009 8.280 0.182 0.057 0.440 9 E N 4.375 124.672 120.200 0.162 0.000 2.429 9 E HA 0.281 4.419 4.350 -0.353 0.000 0.276 9 E C -1.620 175.053 176.600 0.123 0.000 0.953 9 E CA -1.492 54.870 56.400 -0.063 0.000 0.787 9 E CB 3.020 32.700 29.700 -0.033 0.000 1.307 9 E HN -0.437 8.137 8.360 0.357 0.000 0.458 10 D N 0.099 120.521 120.400 0.036 0.000 2.924 10 D HA -0.165 5.054 4.640 0.359 -0.363 0.239 10 D C -0.570 175.802 176.300 0.120 0.000 1.198 10 D CA 1.086 55.172 54.000 0.145 0.000 0.958 10 D CB -2.153 38.670 40.800 0.039 0.000 1.169 10 D HN 0.398 8.720 8.370 -0.081 0.000 0.438 11 M N -0.447 119.233 119.600 0.135 0.000 3.262 11 M HA 0.042 4.563 4.480 0.067 0.000 0.450 11 M C -1.262 175.085 176.300 0.078 0.000 1.524 11 M CA 0.247 55.596 55.300 0.083 0.000 0.770 11 M CB 1.090 33.723 32.600 0.055 0.000 1.459 11 M HN 0.150 8.438 8.290 0.196 0.119 0.517 12 M N -2.481 117.174 119.600 0.092 0.000 2.421 12 M HA 0.165 4.650 4.480 0.008 0.000 0.258 12 M C 1.301 177.586 176.300 -0.024 0.000 1.122 12 M CA 1.429 56.735 55.300 0.009 0.000 1.078 12 M CB 0.319 32.880 32.600 -0.064 0.000 1.380 12 M HN -0.575 7.809 8.290 0.157 0.000 0.499 13 E N 1.806 122.013 120.200 0.012 0.000 2.169 13 E HA -0.338 4.008 4.350 -0.006 0.000 0.202 13 E C 1.722 178.320 176.600 -0.002 0.000 1.016 13 E CA 2.758 59.165 56.400 0.012 0.000 0.817 13 E CB -0.932 28.799 29.700 0.053 0.000 0.736 13 E HN 0.384 8.784 8.360 0.067 0.000 0.462 14 E N -2.511 117.690 120.200 0.001 0.000 2.166 14 E HA -0.055 4.297 4.350 0.003 0.000 0.192 14 E C 0.557 177.153 176.600 -0.006 0.000 0.967 14 E CA 0.133 56.533 56.400 0.001 0.000 0.840 14 E CB -0.278 29.426 29.700 0.007 0.000 0.795 14 E HN 0.123 8.460 8.360 0.005 0.026 0.470 15 N N 0.000 118.694 118.700 -0.011 0.000 1.763 15 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 15 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 15 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 15 N HN 0.000 8.373 8.380 -0.011 0.000 0.667