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 3mth_1_A 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 -0.006 0.000 0.244 1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 I N 1.999 122.387 120.570 -0.303 0.000 2.439 2 I HA -0.037 4.129 4.170 -0.006 0.000 0.251 2 I C 2.563 178.535 176.117 -0.242 0.000 1.139 2 I CA 1.119 62.076 61.300 -0.571 0.000 1.438 2 I CB 0.007 37.340 38.000 -1.111 0.000 1.085 2 I HN 0.103 nan 8.210 nan 0.000 0.427 3 V N 2.055 121.872 119.914 -0.162 0.000 2.215 3 V HA -0.353 3.764 4.120 -0.006 0.000 0.246 3 V C 2.401 178.464 176.094 -0.052 0.000 1.047 3 V CA 2.557 64.802 62.300 -0.091 0.000 0.999 3 V CB -1.425 30.353 31.823 -0.075 0.000 0.635 3 V HN 0.506 nan 8.190 nan 0.000 0.450 4 E N 0.753 120.935 120.200 -0.030 0.000 2.130 4 E HA -0.256 4.091 4.350 -0.006 0.000 0.196 4 E C 2.036 178.639 176.600 0.005 0.000 0.998 4 E CA 1.580 57.976 56.400 -0.007 0.000 0.806 4 E CB -0.474 29.227 29.700 0.002 0.000 0.738 4 E HN 0.647 nan 8.360 nan 0.000 0.459 5 Q N -0.429 119.381 119.800 0.016 0.000 2.163 5 Q HA 0.096 4.432 4.340 -0.006 0.000 0.198 5 Q C 1.846 177.868 176.000 0.038 0.000 0.954 5 Q CA 0.996 56.826 55.803 0.044 0.000 0.851 5 Q CB -0.121 28.679 28.738 0.102 0.000 0.928 5 Q HN 0.389 nan 8.270 nan 0.000 0.459 6 c N -0.739 117.865 118.600 0.006 0.000 2.906 6 c HA 0.234 4.800 4.570 -0.006 0.000 0.274 6 c C 2.296 176.381 174.090 -0.009 0.000 1.257 6 c CA -0.623 55.710 56.329 0.005 0.000 1.695 6 c CB -0.614 41.889 42.510 -0.012 0.000 1.958 6 c HN 0.502 nan 8.230 nan 0.000 0.619 7 C N -0.811 118.479 119.300 -0.015 0.000 2.469 7 C HA 0.021 4.477 4.460 -0.006 0.000 0.309 7 C C 2.874 177.861 174.990 -0.005 0.000 1.385 7 C CA 0.845 59.854 59.018 -0.014 0.000 1.890 7 C CB -1.173 26.553 27.740 -0.022 0.000 2.245 7 C HN 0.585 nan 8.230 nan 0.000 0.530 8 T N 0.947 115.501 114.554 -0.001 0.000 2.857 8 T HA 0.011 4.357 4.350 -0.006 0.000 0.266 8 T C 0.717 175.422 174.700 0.008 0.000 1.048 8 T CA 1.213 63.315 62.100 0.003 0.000 1.139 8 T CB -0.001 68.870 68.868 0.005 0.000 0.874 8 T HN 0.446 nan 8.240 nan 0.000 0.455 9 S N 0.476 116.184 115.700 0.014 0.000 2.600 9 S HA 0.609 5.075 4.470 -0.006 0.000 0.300 9 S C -0.400 174.213 174.600 0.021 0.000 1.087 9 S CA -0.918 57.293 58.200 0.018 0.000 0.965 9 S CB 1.686 64.900 63.200 0.024 0.000 1.089 9 S HN 0.495 nan 8.310 nan 0.000 0.496 10 I N -0.350 120.234 120.570 0.023 0.000 2.452 10 I HA 0.429 4.595 4.170 -0.006 0.000 0.287 10 I C -0.627 175.513 176.117 0.037 0.000 1.079 10 I CA -0.335 60.980 61.300 0.025 0.000 1.387 10 I CB -0.190 37.823 38.000 0.021 0.000 1.404 10 I HN 0.354 nan 8.210 nan 0.000 0.522 11 c N 6.081 124.706 118.600 0.042 0.000 2.388 11 c HA 0.524 5.090 4.570 -0.006 0.000 0.362 11 c C 1.139 175.259 174.090 0.050 0.000 1.266 11 c CA -0.251 56.115 56.329 0.062 0.000 2.028 11 c CB 0.656 43.218 42.510 0.086 0.000 2.440 11 c HN 0.979 nan 8.230 nan 0.000 0.547 12 S N 3.061 118.801 115.700 0.068 0.000 2.655 12 S HA 0.246 4.712 4.470 -0.006 0.000 0.265 12 S C 0.992 175.570 174.600 -0.036 0.000 1.240 12 S CA -0.555 57.676 58.200 0.051 0.000 0.986 12 S CB 0.326 63.633 63.200 0.179 0.000 0.985 12 S HN 0.777 nan 8.310 nan 0.000 0.562 13 L N 0.264 121.364 121.223 -0.204 0.000 2.131 13 L HA -0.072 4.264 4.340 -0.006 0.000 0.210 13 L C 1.921 178.557 176.870 -0.389 0.000 1.092 13 L CA 1.520 56.156 54.840 -0.339 0.000 0.759 13 L CB -0.488 41.266 42.059 -0.509 0.000 0.903 13 L HN 0.824 nan 8.230 nan 0.000 0.435 14 Y N -0.016 120.290 120.300 0.010 0.000 2.242 14 Y HA -0.212 4.337 4.550 -0.002 0.000 0.291 14 Y C 2.711 178.602 175.900 -0.015 0.000 1.137 14 Y CA 1.443 59.541 58.100 -0.004 0.000 1.181 14 Y CB -0.633 37.823 38.460 -0.006 0.000 0.989 14 Y HN 0.278 nan 8.280 nan 0.000 0.527 15 Q N -0.833 119.036 119.800 0.115 0.000 2.083 15 Q HA -0.114 4.223 4.340 -0.006 0.000 0.198 15 Q C 1.937 177.959 176.000 0.037 0.000 0.969 15 Q CA 0.813 56.654 55.803 0.062 0.000 0.838 15 Q CB -0.168 28.629 28.738 0.099 0.000 0.900 15 Q HN 0.308 nan 8.270 nan 0.000 0.436 16 L N 0.909 122.181 121.223 0.082 0.000 2.201 16 L HA -0.141 4.195 4.340 -0.006 0.000 0.212 16 L C 1.940 178.859 176.870 0.082 0.000 1.105 16 L CA 1.620 56.557 54.840 0.162 0.000 0.775 16 L CB -0.777 41.336 42.059 0.089 0.000 0.913 16 L HN 0.236 nan 8.230 nan 0.000 0.440 17 E N -0.209 119.988 120.200 -0.006 0.000 2.265 17 E HA -0.203 4.143 4.350 -0.006 0.000 0.196 17 E C 1.754 178.319 176.600 -0.059 0.000 0.996 17 E CA 0.980 57.368 56.400 -0.019 0.000 0.832 17 E CB 0.012 29.703 29.700 -0.015 0.000 0.756 17 E HN 0.628 nan 8.360 nan 0.000 0.491 18 N N -0.894 117.702 118.700 -0.173 0.000 2.309 18 N HA -0.158 4.578 4.740 -0.006 0.000 0.182 18 N C 0.659 175.966 175.510 -0.339 0.000 1.018 18 N CA 0.690 53.555 53.050 -0.309 0.000 0.876 18 N CB 0.001 38.204 38.487 -0.474 0.000 0.972 18 N HN 0.236 nan 8.380 nan 0.000 0.434 19 Y N 0.552 120.854 120.300 0.003 0.000 2.466 19 Y HA 0.219 4.766 4.550 -0.005 0.000 0.272 19 Y C 0.959 176.858 175.900 -0.002 0.000 1.169 19 Y CA -0.933 57.168 58.100 0.000 0.000 1.285 19 Y CB -0.453 38.006 38.460 -0.002 0.000 1.078 19 Y HN 0.035 nan 8.280 nan 0.000 0.523 20 C N 0.850 120.203 119.300 0.089 0.000 2.563 20 C HA 0.158 4.615 4.460 -0.006 0.000 0.358 20 C C 0.968 175.981 174.990 0.037 0.000 1.336 20 C CA -0.910 58.142 59.018 0.055 0.000 2.454 20 C CB -0.113 27.644 27.740 0.029 0.000 2.448 20 C HN 0.466 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667