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 1abi_1_I DATA FIRST_RESID 1 DATA SEQUENCE FPXGGGGGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXNGDXEEIP EEYL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 5 G N -1.581 107.198 108.800 -0.035 0.000 2.548 5 G HA2 0.787 4.754 3.960 0.012 0.000 0.301 5 G HA3 0.787 4.754 3.960 0.012 0.000 0.301 5 G C -0.584 174.303 174.900 -0.020 0.000 1.349 5 G CA 0.486 45.570 45.100 -0.027 0.000 0.792 5 G HN 1.864 nan 8.290 nan 0.000 0.481 6 G N -2.550 106.240 108.800 -0.017 0.000 2.550 6 G HA2 0.679 4.646 3.960 0.012 0.000 0.293 6 G HA3 0.679 4.646 3.960 0.012 0.000 0.293 6 G C 0.311 175.205 174.900 -0.010 0.000 1.402 6 G CA 0.670 45.762 45.100 -0.012 0.000 0.784 6 G HN 2.269 nan 8.290 nan 0.000 0.482 7 G N -0.988 107.808 108.800 -0.008 0.000 2.274 7 G HA2 0.394 4.361 3.960 0.012 0.000 0.251 7 G HA3 0.394 4.361 3.960 0.012 0.000 0.251 7 G C 0.627 175.523 174.900 -0.006 0.000 0.836 7 G CA 0.836 45.932 45.100 -0.006 0.000 1.246 7 G HN 1.725 nan 8.290 nan 0.000 0.355 54 G N 1.090 109.891 108.800 0.001 0.000 3.012 54 G HA2 -0.372 3.595 3.960 0.012 0.000 0.221 54 G HA3 -0.372 3.595 3.960 0.012 0.000 0.221 54 G C 0.625 175.527 174.900 0.003 0.000 1.083 54 G CA 1.515 46.616 45.100 0.002 0.000 0.696 54 G HN 0.932 nan 8.290 nan 0.000 0.631 58 E N 4.052 124.264 120.200 0.019 0.000 2.481 58 E HA 0.062 4.419 4.350 0.012 0.000 0.263 58 E C -0.101 176.522 176.600 0.037 0.000 0.992 58 E CA 0.102 56.516 56.400 0.024 0.000 0.938 58 E CB 0.458 30.169 29.700 0.018 0.000 0.933 58 E HN 0.416 nan 8.360 nan 0.000 0.453 59 I N 1.300 121.901 120.570 0.052 0.000 2.676 59 I HA 0.579 4.756 4.170 0.012 0.000 0.309 59 I C -2.185 173.982 176.117 0.083 0.000 0.990 59 I CA -2.769 58.586 61.300 0.091 0.000 1.168 59 I CB 1.337 39.416 38.000 0.133 0.000 1.343 59 I HN 0.372 nan 8.210 nan 0.000 0.482 60 P HA 0.129 nan 4.420 nan 0.000 0.264 60 P C 0.026 177.363 177.300 0.061 0.000 1.193 60 P CA 0.189 63.300 63.100 0.018 0.000 0.763 60 P CB 0.651 32.275 31.700 -0.126 0.000 0.810 61 E N 1.559 121.774 120.200 0.025 0.000 2.114 61 E HA -0.279 4.078 4.350 0.012 0.000 0.199 61 E C 1.655 178.284 176.600 0.048 0.000 1.008 61 E CA 1.806 58.225 56.400 0.031 0.000 0.810 61 E CB -0.264 29.443 29.700 0.011 0.000 0.739 61 E HN 0.678 nan 8.360 nan 0.000 0.456 62 E N -0.328 119.887 120.200 0.025 0.000 2.002 62 E HA -0.298 4.059 4.350 0.012 0.000 0.213 62 E C 1.543 178.233 176.600 0.151 0.000 1.024 62 E CA 1.370 57.796 56.400 0.042 0.000 0.876 62 E CB -0.326 29.355 29.700 -0.032 0.000 0.799 62 E HN 0.229 nan 8.360 nan 0.000 0.497 63 Y N 0.235 120.534 120.300 -0.002 0.000 2.261 63 Y HA -0.287 4.262 4.550 -0.001 0.000 0.264 63 Y C 1.656 177.555 175.900 -0.002 0.000 1.313 63 Y CA 1.172 59.271 58.100 -0.002 0.000 1.079 63 Y CB -0.954 37.504 38.460 -0.002 0.000 0.888 63 Y HN 0.194 nan 8.280 nan 0.000 0.523 64 L N 0.000 121.314 121.223 0.152 0.000 2.949 64 L HA 0.000 4.347 4.340 0.012 0.000 0.249 64 L CA 0.000 54.884 54.840 0.074 0.000 0.813 64 L CB 0.000 42.101 42.059 0.071 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502