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 2om1_1_Q 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.931 174.900 0.051 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 I N 0.122 120.682 120.570 -0.018 0.000 2.361 2 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 2 I C 2.355 178.415 176.117 -0.096 0.000 1.133 2 I CA 1.423 62.630 61.300 -0.155 0.000 1.413 2 I CB -0.019 37.634 38.000 -0.578 0.000 1.073 2 I HN 0.249 nan 8.210 nan 0.000 0.424 3 V N 0.916 120.788 119.914 -0.071 0.000 2.358 3 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 3 V C 2.319 178.401 176.094 -0.019 0.000 1.047 3 V CA 1.970 64.241 62.300 -0.048 0.000 1.035 3 V CB -0.694 31.105 31.823 -0.040 0.000 0.658 3 V HN 0.405 nan 8.190 nan 0.000 0.452 4 E N -0.307 119.891 120.200 -0.004 0.000 2.150 4 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 4 E C 2.337 178.948 176.600 0.018 0.000 0.985 4 E CA 0.837 57.242 56.400 0.009 0.000 0.814 4 E CB -0.211 29.498 29.700 0.015 0.000 0.752 4 E HN 0.510 nan 8.360 nan 0.000 0.466 5 Q N -0.980 118.838 119.800 0.031 0.000 2.096 5 Q HA 0.020 4.360 4.340 -0.000 0.000 0.197 5 Q C 1.795 177.817 176.000 0.037 0.000 0.964 5 Q CA 1.013 56.846 55.803 0.050 0.000 0.838 5 Q CB -0.068 28.732 28.738 0.102 0.000 0.906 5 Q HN 0.349 nan 8.270 nan 0.000 0.444 6 c N -1.266 117.344 118.600 0.016 0.000 3.228 6 c HA 0.210 4.780 4.570 -0.000 0.000 0.290 6 c C 2.175 176.260 174.090 -0.008 0.000 1.301 6 c CA -0.644 55.688 56.329 0.006 0.000 1.703 6 c CB -0.370 42.134 42.510 -0.010 0.000 2.141 6 c HN 0.472 nan 8.230 nan 0.000 0.656 7 C N 1.363 120.656 119.300 -0.011 0.000 2.780 7 C HA 0.038 4.498 4.460 -0.000 0.000 0.267 7 C C 2.639 177.626 174.990 -0.004 0.000 1.266 7 C CA 1.133 60.144 59.018 -0.012 0.000 1.709 7 C CB -1.556 26.173 27.740 -0.018 0.000 1.975 7 C HN 0.795 nan 8.230 nan 0.000 0.582 8 T N -1.265 113.290 114.554 0.001 0.000 3.031 8 T HA 0.120 4.470 4.350 -0.000 0.000 0.254 8 T C 0.626 175.330 174.700 0.007 0.000 1.060 8 T CA 0.938 63.040 62.100 0.004 0.000 1.135 8 T CB -0.067 68.806 68.868 0.008 0.000 0.896 8 T HN 0.536 nan 8.240 nan 0.000 0.472 9 S N -0.088 115.617 115.700 0.009 0.000 2.565 9 S HA 0.630 5.100 4.470 -0.000 0.000 0.269 9 S C -0.965 173.643 174.600 0.013 0.000 1.153 9 S CA -1.246 56.961 58.200 0.011 0.000 0.835 9 S CB 0.837 64.046 63.200 0.014 0.000 1.122 9 S HN 0.290 nan 8.310 nan 0.000 0.462 10 I N 1.246 121.824 120.570 0.013 0.000 2.556 10 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 10 I C -0.027 176.103 176.117 0.022 0.000 1.114 10 I CA -0.301 61.006 61.300 0.012 0.000 1.418 10 I CB 0.209 38.214 38.000 0.008 0.000 1.394 10 I HN 0.610 nan 8.210 nan 0.000 0.552 11 c N 5.397 124.012 118.600 0.025 0.000 2.330 11 c HA 0.365 4.935 4.570 -0.000 0.000 0.344 11 c C 0.866 174.975 174.090 0.031 0.000 1.273 11 c CA -0.700 55.654 56.329 0.043 0.000 1.879 11 c CB 0.535 43.081 42.510 0.061 0.000 2.376 11 c HN 0.901 nan 8.230 nan 0.000 0.534 12 S N 3.419 119.145 115.700 0.043 0.000 2.596 12 S HA 0.253 4.723 4.470 -0.000 0.000 0.260 12 S C 1.072 175.662 174.600 -0.017 0.000 1.336 12 S CA -0.484 57.725 58.200 0.016 0.000 0.993 12 S CB 0.305 63.547 63.200 0.069 0.000 0.923 12 S HN 0.637 nan 8.310 nan 0.000 0.567 13 L N -0.070 121.079 121.223 -0.123 0.000 2.079 13 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 13 L C 2.290 179.088 176.870 -0.121 0.000 1.081 13 L CA 1.531 56.275 54.840 -0.161 0.000 0.752 13 L CB -0.844 41.051 42.059 -0.273 0.000 0.896 13 L HN 0.709 nan 8.230 nan 0.000 0.433 14 Y N 0.354 120.670 120.300 0.026 0.000 2.181 14 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 14 Y C 2.805 178.720 175.900 0.025 0.000 1.146 14 Y CA 1.103 59.215 58.100 0.021 0.000 1.164 14 Y CB -0.775 37.693 38.460 0.012 0.000 0.982 14 Y HN 0.212 nan 8.280 nan 0.000 0.515 15 Q N -0.202 119.704 119.800 0.176 0.000 2.084 15 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 15 Q C 2.244 178.332 176.000 0.146 0.000 0.978 15 Q CA 1.537 57.416 55.803 0.126 0.000 0.844 15 Q CB -0.391 28.416 28.738 0.114 0.000 0.898 15 Q HN 0.485 nan 8.270 nan 0.000 0.426 16 L N 0.542 121.861 121.223 0.160 0.000 2.191 16 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 16 L C 2.275 179.279 176.870 0.223 0.000 1.103 16 L CA 0.849 55.833 54.840 0.240 0.000 0.769 16 L CB -0.328 41.802 42.059 0.117 0.000 0.908 16 L HN 0.303 nan 8.230 nan 0.000 0.438 17 E N 0.694 120.969 120.200 0.124 0.000 2.333 17 E HA -0.213 4.136 4.350 -0.000 0.000 0.198 17 E C 1.548 178.175 176.600 0.046 0.000 1.007 17 E CA 0.805 57.260 56.400 0.092 0.000 0.845 17 E CB 0.008 29.767 29.700 0.099 0.000 0.766 17 E HN 0.582 nan 8.360 nan 0.000 0.507 18 N N -0.864 117.823 118.700 -0.021 0.000 2.443 18 N HA -0.163 4.576 4.740 -0.000 0.000 0.184 18 N C 0.568 175.900 175.510 -0.296 0.000 1.037 18 N CA 0.813 53.751 53.050 -0.187 0.000 0.896 18 N CB 0.027 38.335 38.487 -0.299 0.000 0.959 18 N HN 0.249 nan 8.380 nan 0.000 0.442 19 Y N -0.124 120.186 120.300 0.015 0.000 2.457 19 Y HA 0.246 4.796 4.550 -0.000 0.000 0.263 19 Y C 0.807 176.713 175.900 0.009 0.000 1.164 19 Y CA -0.845 57.261 58.100 0.010 0.000 1.274 19 Y CB -0.199 38.265 38.460 0.007 0.000 1.097 19 Y HN -0.008 nan 8.280 nan 0.000 0.523 20 C N 1.885 121.255 119.300 0.117 0.000 2.700 20 C HA 0.040 4.500 4.460 -0.000 0.000 0.397 20 C C 1.003 176.023 174.990 0.050 0.000 1.301 20 C CA -0.975 58.088 59.018 0.075 0.000 2.219 20 C CB -0.276 27.497 27.740 0.053 0.000 2.699 20 C HN 0.405 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.725 118.700 0.041 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.502 38.487 0.025 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667