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 2om0_1_3 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 0.001 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 I N 0.237 120.731 120.570 -0.126 0.000 2.286 2 I HA -0.135 4.036 4.170 0.001 0.000 0.248 2 I C 2.511 178.542 176.117 -0.143 0.000 1.115 2 I CA 1.533 62.644 61.300 -0.314 0.000 1.392 2 I CB -0.065 37.448 38.000 -0.811 0.000 1.065 2 I HN 0.222 nan 8.210 nan 0.000 0.418 3 V N 1.014 120.865 119.914 -0.106 0.000 2.358 3 V HA -0.257 3.863 4.120 0.001 0.000 0.246 3 V C 2.275 178.352 176.094 -0.028 0.000 1.047 3 V CA 2.012 64.275 62.300 -0.062 0.000 1.035 3 V CB -0.734 31.057 31.823 -0.053 0.000 0.658 3 V HN 0.427 nan 8.190 nan 0.000 0.452 4 E N -0.110 120.082 120.200 -0.012 0.000 2.077 4 E HA -0.234 4.117 4.350 0.001 0.000 0.193 4 E C 2.246 178.857 176.600 0.017 0.000 0.989 4 E CA 1.208 57.611 56.400 0.005 0.000 0.800 4 E CB -0.271 29.437 29.700 0.013 0.000 0.746 4 E HN 0.585 nan 8.360 nan 0.000 0.452 5 Q N -0.708 119.112 119.800 0.033 0.000 2.119 5 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 5 Q C 1.018 177.043 176.000 0.042 0.000 0.972 5 Q CA 1.425 57.261 55.803 0.056 0.000 0.847 5 Q CB 0.134 28.943 28.738 0.119 0.000 0.903 5 Q HN 0.371 nan 8.270 nan 0.000 0.433 6 c N -1.798 116.814 118.600 0.019 0.000 3.491 6 c HA 0.281 4.851 4.570 0.001 0.000 0.298 6 c C 1.811 175.899 174.090 -0.003 0.000 1.424 6 c CA -0.689 55.647 56.329 0.013 0.000 1.772 6 c CB -0.260 42.254 42.510 0.006 0.000 2.447 6 c HN 0.564 nan 8.230 nan 0.000 0.670 7 C N 0.894 120.189 119.300 -0.009 0.000 2.780 7 C HA 0.066 4.526 4.460 0.001 0.000 0.267 7 C C 2.445 177.433 174.990 -0.004 0.000 1.266 7 C CA 0.735 59.747 59.018 -0.011 0.000 1.709 7 C CB -1.219 26.510 27.740 -0.019 0.000 1.975 7 C HN 0.703 nan 8.230 nan 0.000 0.582 8 T N 0.522 115.077 114.554 0.001 0.000 2.953 8 T HA 0.047 4.397 4.350 0.001 0.000 0.247 8 T C 0.862 175.566 174.700 0.006 0.000 1.029 8 T CA 1.028 63.130 62.100 0.004 0.000 1.144 8 T CB -0.030 68.842 68.868 0.006 0.000 0.870 8 T HN 0.583 nan 8.240 nan 0.000 0.446 9 S N 0.218 115.925 115.700 0.010 0.000 2.634 9 S HA 0.688 5.159 4.470 0.001 0.000 0.296 9 S C -0.589 174.020 174.600 0.014 0.000 1.104 9 S CA -1.092 57.115 58.200 0.012 0.000 0.920 9 S CB 1.168 64.377 63.200 0.015 0.000 1.111 9 S HN 0.264 nan 8.310 nan 0.000 0.493 10 I N 1.121 121.699 120.570 0.013 0.000 2.556 10 I HA 0.156 4.326 4.170 0.001 0.000 0.284 10 I C -0.159 175.972 176.117 0.023 0.000 1.114 10 I CA -0.318 60.990 61.300 0.013 0.000 1.418 10 I CB 0.057 38.062 38.000 0.008 0.000 1.394 10 I HN 0.563 nan 8.210 nan 0.000 0.552 11 c N 5.405 124.021 118.600 0.027 0.000 2.350 11 c HA 0.368 4.939 4.570 0.001 0.000 0.348 11 c C 0.927 175.035 174.090 0.029 0.000 1.260 11 c CA -0.681 55.675 56.329 0.044 0.000 1.966 11 c CB 0.578 43.129 42.510 0.068 0.000 2.380 11 c HN 0.902 nan 8.230 nan 0.000 0.535 12 S N 3.226 118.947 115.700 0.035 0.000 2.608 12 S HA 0.266 4.736 4.470 0.001 0.000 0.261 12 S C 0.986 175.571 174.600 -0.025 0.000 1.314 12 S CA -0.468 57.733 58.200 0.001 0.000 0.992 12 S CB 0.301 63.524 63.200 0.038 0.000 0.935 12 S HN 0.637 nan 8.310 nan 0.000 0.564 13 L N -0.041 121.103 121.223 -0.132 0.000 2.131 13 L HA -0.102 4.239 4.340 0.001 0.000 0.210 13 L C 2.199 179.008 176.870 -0.101 0.000 1.092 13 L CA 1.305 56.056 54.840 -0.150 0.000 0.759 13 L CB -0.749 41.161 42.059 -0.247 0.000 0.903 13 L HN 0.702 nan 8.230 nan 0.000 0.435 14 Y N 0.390 120.703 120.300 0.021 0.000 2.181 14 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 14 Y C 2.779 178.686 175.900 0.012 0.000 1.146 14 Y CA 1.023 59.130 58.100 0.012 0.000 1.164 14 Y CB -0.738 37.725 38.460 0.006 0.000 0.982 14 Y HN 0.214 nan 8.280 nan 0.000 0.515 15 Q N -0.299 119.602 119.800 0.168 0.000 2.084 15 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 15 Q C 2.249 178.321 176.000 0.120 0.000 0.978 15 Q CA 1.375 57.245 55.803 0.112 0.000 0.844 15 Q CB -0.348 28.453 28.738 0.105 0.000 0.898 15 Q HN 0.469 nan 8.270 nan 0.000 0.426 16 L N 0.596 121.904 121.223 0.142 0.000 2.191 16 L HA -0.167 4.173 4.340 0.001 0.000 0.212 16 L C 2.235 179.222 176.870 0.194 0.000 1.103 16 L CA 0.840 55.811 54.840 0.219 0.000 0.769 16 L CB -0.327 41.806 42.059 0.124 0.000 0.908 16 L HN 0.317 nan 8.230 nan 0.000 0.438 17 E N 0.322 120.587 120.200 0.107 0.000 2.265 17 E HA -0.213 4.138 4.350 0.001 0.000 0.196 17 E C 1.586 178.196 176.600 0.016 0.000 0.996 17 E CA 0.589 57.035 56.400 0.078 0.000 0.832 17 E CB 0.106 29.866 29.700 0.099 0.000 0.756 17 E HN 0.477 nan 8.360 nan 0.000 0.491 18 N N -0.162 118.491 118.700 -0.078 0.000 2.430 18 N HA -0.167 4.573 4.740 0.001 0.000 0.186 18 N C 0.615 175.915 175.510 -0.350 0.000 1.032 18 N CA 0.978 53.877 53.050 -0.252 0.000 0.893 18 N CB -0.125 38.118 38.487 -0.406 0.000 0.957 18 N HN 0.347 nan 8.380 nan 0.000 0.442 19 Y N -0.379 119.932 120.300 0.018 0.000 2.457 19 Y HA 0.223 4.773 4.550 0.000 0.000 0.263 19 Y C 0.982 176.888 175.900 0.011 0.000 1.164 19 Y CA -0.783 57.324 58.100 0.012 0.000 1.274 19 Y CB -0.181 38.285 38.460 0.009 0.000 1.097 19 Y HN -0.111 nan 8.280 nan 0.000 0.523 20 C N 1.479 120.843 119.300 0.106 0.000 2.689 20 C HA 0.058 4.519 4.460 0.001 0.000 0.409 20 C C 1.068 176.088 174.990 0.050 0.000 1.293 20 C CA -0.864 58.197 59.018 0.072 0.000 2.136 20 C CB -0.597 27.174 27.740 0.050 0.000 2.719 20 C HN 0.520 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.726 118.700 0.043 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.068 53.050 0.030 0.000 0.885 21 N CB 0.000 38.503 38.487 0.026 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667