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 3ilg_1_C DATA FIRST_RESID 1 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 I N 0.378 120.871 120.570 -0.128 0.000 2.248 2 I HA -0.195 3.971 4.170 -0.007 0.000 0.248 2 I C 2.514 178.530 176.117 -0.168 0.000 1.107 2 I CA 1.874 62.970 61.300 -0.339 0.000 1.373 2 I CB -0.107 37.375 38.000 -0.863 0.000 1.055 2 I HN 0.230 nan 8.210 nan 0.000 0.418 3 V N 1.056 120.899 119.914 -0.119 0.000 2.295 3 V HA -0.283 3.833 4.120 -0.007 0.000 0.246 3 V C 2.362 178.434 176.094 -0.037 0.000 1.049 3 V CA 2.199 64.457 62.300 -0.070 0.000 1.024 3 V CB -0.801 30.989 31.823 -0.055 0.000 0.648 3 V HN 0.436 nan 8.190 nan 0.000 0.447 4 E N -0.133 120.055 120.200 -0.020 0.000 2.047 4 E HA -0.174 4.171 4.350 -0.007 0.000 0.191 4 E C 2.362 178.969 176.600 0.011 0.000 0.987 4 E CA 1.032 57.431 56.400 -0.001 0.000 0.799 4 E CB -0.368 29.337 29.700 0.009 0.000 0.752 4 E HN 0.569 nan 8.360 nan 0.000 0.449 5 Q N -0.502 119.313 119.800 0.025 0.000 2.061 5 Q HA -0.135 4.201 4.340 -0.007 0.000 0.204 5 Q C 2.118 178.139 176.000 0.034 0.000 0.984 5 Q CA 1.597 57.429 55.803 0.049 0.000 0.846 5 Q CB -0.319 28.484 28.738 0.108 0.000 0.902 5 Q HN 0.376 nan 8.270 nan 0.000 0.421 6 c N -1.653 116.951 118.600 0.007 0.000 2.935 6 c HA 0.169 4.735 4.570 -0.007 0.000 0.308 6 c C 2.611 176.695 174.090 -0.010 0.000 1.263 6 c CA -0.604 55.726 56.329 0.002 0.000 1.738 6 c CB -0.492 42.009 42.510 -0.015 0.000 2.237 6 c HN 0.664 nan 8.230 nan 0.000 0.600 7 C N 0.496 119.785 119.300 -0.019 0.000 2.519 7 C HA 0.059 4.515 4.460 -0.007 0.000 0.297 7 C C 2.848 177.832 174.990 -0.009 0.000 1.414 7 C CA 1.518 60.525 59.018 -0.018 0.000 1.893 7 C CB -0.968 26.755 27.740 -0.028 0.000 2.134 7 C HN 0.557 nan 8.230 nan 0.000 0.580 8 T N 0.418 114.967 114.554 -0.008 0.000 2.668 8 T HA -0.043 4.303 4.350 -0.007 0.000 0.262 8 T C 1.204 175.906 174.700 0.002 0.000 1.045 8 T CA 1.667 63.765 62.100 -0.003 0.000 1.152 8 T CB -0.495 68.372 68.868 -0.003 0.000 0.864 8 T HN 0.580 nan 8.240 nan 0.000 0.419 9 S N 0.182 115.886 115.700 0.007 0.000 2.598 9 S HA 0.543 5.008 4.470 -0.007 0.000 0.267 9 S C -0.030 174.578 174.600 0.013 0.000 1.189 9 S CA -0.929 57.279 58.200 0.012 0.000 1.010 9 S CB -0.042 63.169 63.200 0.018 0.000 1.084 9 S HN 0.400 nan 8.310 nan 0.000 0.541 10 I N -0.320 120.262 120.570 0.019 0.000 2.648 10 I HA 0.798 4.964 4.170 -0.007 0.000 0.304 10 I C -0.489 175.649 176.117 0.035 0.000 1.009 10 I CA -1.029 60.285 61.300 0.022 0.000 1.114 10 I CB 1.458 39.470 38.000 0.020 0.000 1.293 10 I HN 0.772 nan 8.210 nan 0.000 0.449 11 c N 1.953 120.577 118.600 0.039 0.000 3.090 11 c HA 0.851 5.417 4.570 -0.007 0.000 0.305 11 c C 0.307 174.433 174.090 0.060 0.000 1.292 11 c CA -0.311 56.054 56.329 0.059 0.000 1.482 11 c CB 1.141 43.698 42.510 0.079 0.000 1.897 11 c HN 1.066 nan 8.230 nan 0.000 0.469 12 S N 1.328 117.079 115.700 0.085 0.000 2.652 12 S HA 0.467 4.933 4.470 -0.007 0.000 0.270 12 S C 0.875 175.505 174.600 0.049 0.000 1.243 12 S CA -0.778 57.477 58.200 0.091 0.000 0.999 12 S CB 0.548 63.861 63.200 0.188 0.000 0.973 12 S HN 0.846 nan 8.310 nan 0.000 0.544 13 L N -0.056 121.137 121.223 -0.050 0.000 2.131 13 L HA -0.124 4.212 4.340 -0.007 0.000 0.210 13 L C 2.136 178.907 176.870 -0.165 0.000 1.092 13 L CA 1.435 56.190 54.840 -0.143 0.000 0.759 13 L CB -0.809 41.099 42.059 -0.252 0.000 0.903 13 L HN 0.743 nan 8.230 nan 0.000 0.435 14 Y N 0.224 120.537 120.300 0.022 0.000 2.181 14 Y HA -0.271 4.278 4.550 -0.002 0.000 0.288 14 Y C 2.807 178.714 175.900 0.013 0.000 1.146 14 Y CA 1.179 59.286 58.100 0.012 0.000 1.164 14 Y CB -0.643 37.820 38.460 0.005 0.000 0.982 14 Y HN 0.176 nan 8.280 nan 0.000 0.515 15 Q N -0.024 119.884 119.800 0.180 0.000 2.084 15 Q HA -0.177 4.159 4.340 -0.007 0.000 0.202 15 Q C 2.260 178.340 176.000 0.133 0.000 0.978 15 Q CA 1.475 57.352 55.803 0.124 0.000 0.844 15 Q CB -0.367 28.449 28.738 0.131 0.000 0.898 15 Q HN 0.510 nan 8.270 nan 0.000 0.426 16 L N 0.732 122.045 121.223 0.149 0.000 2.187 16 L HA -0.213 4.122 4.340 -0.007 0.000 0.213 16 L C 2.014 178.985 176.870 0.168 0.000 1.100 16 L CA 1.055 56.023 54.840 0.213 0.000 0.765 16 L CB -0.353 41.770 42.059 0.106 0.000 0.904 16 L HN 0.311 nan 8.230 nan 0.000 0.437 17 E N 0.019 120.258 120.200 0.066 0.000 2.333 17 E HA -0.203 4.143 4.350 -0.007 0.000 0.198 17 E C 1.604 178.179 176.600 -0.042 0.000 1.007 17 E CA 0.771 57.187 56.400 0.027 0.000 0.845 17 E CB -0.246 29.474 29.700 0.034 0.000 0.766 17 E HN 0.652 nan 8.360 nan 0.000 0.507 18 N N -0.137 118.472 118.700 -0.152 0.000 2.272 18 N HA -0.171 4.565 4.740 -0.007 0.000 0.185 18 N C 0.650 175.841 175.510 -0.532 0.000 1.014 18 N CA 0.829 53.636 53.050 -0.405 0.000 0.870 18 N CB -0.013 38.069 38.487 -0.675 0.000 0.975 18 N HN 0.235 nan 8.380 nan 0.000 0.433 19 Y N -0.095 120.212 120.300 0.011 0.000 2.524 19 Y HA 0.283 4.830 4.550 -0.005 0.000 0.266 19 Y C 0.524 176.427 175.900 0.004 0.000 1.180 19 Y CA -0.953 57.151 58.100 0.007 0.000 1.244 19 Y CB -0.222 38.240 38.460 0.004 0.000 1.125 19 Y HN -0.016 nan 8.280 nan 0.000 0.524 20 C N 1.932 121.273 119.300 0.068 0.000 2.605 20 C HA 0.169 4.624 4.460 -0.007 0.000 0.404 20 C C 0.905 175.913 174.990 0.030 0.000 1.284 20 C CA -0.937 58.110 59.018 0.048 0.000 2.199 20 C CB -0.205 27.550 27.740 0.026 0.000 2.647 20 C HN 0.410 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.718 118.700 0.029 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667