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 1fub_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 I N 1.323 121.921 120.570 0.046 0.000 3.081 2 I HA 0.095 4.260 4.170 -0.008 0.000 0.274 2 I C 2.653 178.739 176.117 -0.052 0.000 1.178 2 I CA 1.293 62.605 61.300 0.019 0.000 1.460 2 I CB 0.272 38.255 38.000 -0.029 0.000 1.137 2 I HN 0.301 nan 8.210 nan 0.000 0.443 3 V N -1.036 118.855 119.914 -0.038 0.000 2.332 3 V HA -0.244 3.871 4.120 -0.008 0.000 0.248 3 V C 2.103 178.180 176.094 -0.028 0.000 1.055 3 V CA 1.951 64.225 62.300 -0.044 0.000 1.038 3 V CB -1.438 30.369 31.823 -0.027 0.000 0.651 3 V HN 0.429 nan 8.190 nan 0.000 0.450 4 E N -0.001 120.195 120.200 -0.007 0.000 2.219 4 E HA -0.230 4.115 4.350 -0.008 0.000 0.198 4 E C 2.373 178.976 176.600 0.006 0.000 0.998 4 E CA 1.500 57.901 56.400 0.003 0.000 0.818 4 E CB -0.150 29.559 29.700 0.015 0.000 0.741 4 E HN 0.674 nan 8.360 nan 0.000 0.477 5 Q N -0.582 119.220 119.800 0.004 0.000 1.984 5 Q HA -0.064 4.271 4.340 -0.008 0.000 0.196 5 Q C 2.312 178.301 176.000 -0.017 0.000 0.975 5 Q CA 1.293 57.104 55.803 0.013 0.000 0.827 5 Q CB -0.195 28.568 28.738 0.041 0.000 0.894 5 Q HN 0.393 nan 8.270 nan 0.000 0.438 6 c N -1.197 117.363 118.600 -0.066 0.000 2.609 6 c HA 0.172 4.737 4.570 -0.008 0.000 0.305 6 c C 2.759 176.817 174.090 -0.054 0.000 1.319 6 c CA -0.539 55.748 56.329 -0.069 0.000 1.793 6 c CB -0.677 41.760 42.510 -0.122 0.000 2.260 6 c HN 0.639 nan 8.230 nan 0.000 0.535 7 C N 0.726 119.994 119.300 -0.055 0.000 2.507 7 C HA 0.020 4.475 4.460 -0.008 0.000 0.280 7 C C 2.880 177.854 174.990 -0.026 0.000 1.345 7 C CA 1.532 60.526 59.018 -0.040 0.000 1.736 7 C CB -1.302 26.413 27.740 -0.042 0.000 2.060 7 C HN 0.614 nan 8.230 nan 0.000 0.498 8 T N 0.354 114.895 114.554 -0.022 0.000 2.812 8 T HA 0.006 4.351 4.350 -0.008 0.000 0.264 8 T C 0.807 175.502 174.700 -0.008 0.000 1.042 8 T CA 1.559 63.652 62.100 -0.012 0.000 1.140 8 T CB -0.163 68.701 68.868 -0.006 0.000 0.870 8 T HN 0.701 nan 8.240 nan 0.000 0.445 9 S N -0.611 115.083 115.700 -0.008 0.000 2.634 9 S HA 0.621 5.087 4.470 -0.008 0.000 0.296 9 S C -0.561 174.034 174.600 -0.008 0.000 1.104 9 S CA -1.024 57.174 58.200 -0.004 0.000 0.920 9 S CB 0.995 64.198 63.200 0.005 0.000 1.111 9 S HN 0.219 nan 8.310 nan 0.000 0.493 10 I N 1.502 122.069 120.570 -0.004 0.000 2.634 10 I HA 0.250 4.415 4.170 -0.008 0.000 0.284 10 I C 0.219 176.334 176.117 -0.003 0.000 1.124 10 I CA -0.302 60.993 61.300 -0.007 0.000 1.417 10 I CB 0.584 38.582 38.000 -0.004 0.000 1.396 10 I HN 0.583 nan 8.210 nan 0.000 0.571 11 c N 4.531 123.124 118.600 -0.011 0.000 2.397 11 c HA 0.617 5.182 4.570 -0.008 0.000 0.343 11 c C 0.468 174.557 174.090 -0.001 0.000 1.188 11 c CA -0.311 56.017 56.329 -0.002 0.000 1.992 11 c CB 1.112 43.608 42.510 -0.023 0.000 2.358 11 c HN 0.902 nan 8.230 nan 0.000 0.518 12 S N 2.115 117.825 115.700 0.017 0.000 2.745 12 S HA 0.389 4.854 4.470 -0.008 0.000 0.292 12 S C 0.684 175.268 174.600 -0.026 0.000 1.133 12 S CA -0.721 57.483 58.200 0.006 0.000 0.998 12 S CB 0.777 64.000 63.200 0.038 0.000 1.087 12 S HN 0.676 nan 8.310 nan 0.000 0.551 13 L N -0.203 120.962 121.223 -0.097 0.000 2.189 13 L HA -0.068 4.267 4.340 -0.008 0.000 0.214 13 L C 1.047 177.683 176.870 -0.389 0.000 1.097 13 L CA 1.993 56.667 54.840 -0.277 0.000 0.764 13 L CB -0.702 41.106 42.059 -0.419 0.000 0.900 13 L HN 0.757 nan 8.230 nan 0.000 0.436 14 Y N -1.903 118.421 120.300 0.040 0.000 2.444 14 Y HA 0.162 4.710 4.550 -0.004 0.000 0.252 14 Y C 2.348 178.293 175.900 0.076 0.000 1.091 14 Y CA -0.011 58.117 58.100 0.047 0.000 1.276 14 Y CB -0.166 38.311 38.460 0.029 0.000 1.170 14 Y HN 0.185 nan 8.280 nan 0.000 0.517 15 Q N -0.222 119.704 119.800 0.211 0.000 2.291 15 Q HA -0.121 4.214 4.340 -0.008 0.000 0.206 15 Q C 1.132 177.381 176.000 0.416 0.000 0.976 15 Q CA 0.951 56.899 55.803 0.242 0.000 0.875 15 Q CB 0.031 28.888 28.738 0.199 0.000 0.927 15 Q HN 0.358 nan 8.270 nan 0.000 0.450 16 L N 0.286 121.700 121.223 0.318 0.000 2.270 16 L HA -0.035 4.300 4.340 -0.008 0.000 0.210 16 L C 1.880 178.986 176.870 0.393 0.000 1.104 16 L CA 1.138 56.233 54.840 0.424 0.000 0.804 16 L CB -0.898 41.225 42.059 0.107 0.000 0.937 16 L HN 0.118 nan 8.230 nan 0.000 0.450 17 E N 0.493 120.839 120.200 0.244 0.000 2.401 17 E HA -0.171 4.174 4.350 -0.008 0.000 0.199 17 E C 1.415 178.077 176.600 0.103 0.000 1.023 17 E CA 0.605 57.118 56.400 0.188 0.000 0.859 17 E CB -0.260 29.611 29.700 0.284 0.000 0.780 17 E HN 0.670 nan 8.360 nan 0.000 0.523 18 N N -0.553 118.167 118.700 0.033 0.000 2.409 18 N HA -0.081 4.654 4.740 -0.008 0.000 0.179 18 N C 0.779 176.090 175.510 -0.332 0.000 1.032 18 N CA 0.333 53.255 53.050 -0.214 0.000 0.898 18 N CB 0.069 38.304 38.487 -0.421 0.000 0.971 18 N HN 0.178 nan 8.380 nan 0.000 0.441 19 Y N 0.194 120.511 120.300 0.029 0.000 2.457 19 Y HA 0.253 4.801 4.550 -0.004 0.000 0.263 19 Y C 0.548 176.458 175.900 0.018 0.000 1.164 19 Y CA -0.758 57.354 58.100 0.020 0.000 1.274 19 Y CB -0.065 38.404 38.460 0.016 0.000 1.097 19 Y HN 0.018 nan 8.280 nan 0.000 0.523 20 C N 1.393 120.763 119.300 0.116 0.000 2.398 20 C HA 0.286 4.741 4.460 -0.008 0.000 0.364 20 C C 0.716 175.732 174.990 0.044 0.000 1.219 20 C CA -1.240 57.825 59.018 0.080 0.000 2.312 20 C CB 0.246 28.028 27.740 0.070 0.000 2.428 20 C HN 0.360 nan 8.230 nan 0.000 0.564 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.501 38.487 0.022 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667