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 1dit_1_P DATA FIRST_RESID 2 DATA SEQUENCE DPRXGGGGGN GDFEEI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.003 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 P HA 0.247 nan 4.420 nan 0.000 0.266 3 P C 0.197 177.499 177.300 0.004 0.000 1.215 3 P CA -0.011 63.091 63.100 0.003 0.000 0.763 3 P CB 0.934 32.635 31.700 0.002 0.000 0.806 7 G N -0.886 107.920 108.800 0.010 0.000 1.959 7 G HA2 0.520 4.481 3.960 0.002 0.000 0.289 7 G HA3 0.520 4.481 3.960 0.002 0.000 0.289 7 G C 0.640 175.557 174.900 0.028 0.000 1.705 7 G CA 0.257 45.365 45.100 0.014 0.000 0.913 7 G HN 0.983 nan 8.290 nan 0.000 0.686 8 G N 0.042 108.867 108.800 0.041 0.000 2.598 8 G HA2 0.475 4.436 3.960 0.002 0.000 0.215 8 G HA3 0.475 4.436 3.960 0.002 0.000 0.215 8 G C 1.498 176.452 174.900 0.090 0.000 1.131 8 G CA 1.732 46.876 45.100 0.073 0.000 0.785 8 G HN 2.288 nan 8.290 nan 0.000 0.539 9 G N -0.505 108.338 108.800 0.073 0.000 2.588 9 G HA2 0.168 4.129 3.960 0.002 0.000 0.273 9 G HA3 0.168 4.129 3.960 0.002 0.000 0.273 9 G C 1.490 176.458 174.900 0.113 0.000 1.211 9 G CA 1.235 46.378 45.100 0.072 0.000 0.958 9 G HN 1.902 nan 8.290 nan 0.000 0.543 10 G N 0.569 109.446 108.800 0.127 0.000 3.581 10 G HA2 -0.290 3.672 3.960 0.002 0.000 0.336 10 G HA3 -0.290 3.672 3.960 0.002 0.000 0.336 10 G C 1.022 176.006 174.900 0.141 0.000 1.259 10 G CA 2.314 47.519 45.100 0.174 0.000 1.001 10 G HN 2.579 nan 8.290 nan 0.000 0.662 11 N N 0.660 119.457 118.700 0.161 0.000 2.678 11 N HA -0.088 4.653 4.740 0.002 0.000 0.249 11 N C 0.918 176.493 175.510 0.108 0.000 1.119 11 N CA 2.262 55.370 53.050 0.098 0.000 0.718 11 N CB -1.080 37.437 38.487 0.050 0.000 1.060 11 N HN 1.542 nan 8.380 nan 0.000 0.552 12 G N -0.273 108.626 108.800 0.164 0.000 3.226 12 G HA2 0.020 3.981 3.960 0.002 0.000 0.175 12 G HA3 0.020 3.981 3.960 0.002 0.000 0.175 12 G C -0.505 174.460 174.900 0.108 0.000 1.509 12 G CA 0.143 45.308 45.100 0.108 0.000 1.046 12 G HN 0.392 nan 8.290 nan 0.000 0.768 13 D N 0.944 121.353 120.400 0.014 0.000 2.610 13 D HA 0.023 4.664 4.640 0.002 0.000 0.261 13 D C -0.445 175.718 176.300 -0.228 0.000 1.334 13 D CA 0.120 54.059 54.000 -0.101 0.000 0.994 13 D CB -0.802 39.905 40.800 -0.155 0.000 1.061 13 D HN -0.018 nan 8.370 nan 0.000 0.472 14 F N 0.544 120.494 119.950 -0.000 0.000 2.425 14 F HA 0.264 4.791 4.527 -0.000 0.000 0.331 14 F C 1.004 176.804 175.800 -0.000 0.000 1.085 14 F CA -1.182 56.818 58.000 -0.000 0.000 1.028 14 F CB 1.439 40.439 39.000 -0.000 0.000 1.177 14 F HN -0.113 nan 8.300 nan 0.000 0.487 15 E N 1.705 122.003 120.200 0.164 0.000 2.283 15 E HA 0.167 4.518 4.350 0.002 0.000 0.271 15 E C -0.894 175.781 176.600 0.125 0.000 1.031 15 E CA -0.814 55.647 56.400 0.100 0.000 0.868 15 E CB 1.062 30.791 29.700 0.049 0.000 1.094 15 E HN 0.488 nan 8.360 nan 0.000 0.401 16 E N 2.929 123.175 120.200 0.076 0.000 2.417 16 E HA 0.085 4.436 4.350 0.002 0.000 0.261 16 E C -0.073 176.557 176.600 0.050 0.000 1.000 16 E CA 0.047 56.481 56.400 0.057 0.000 0.919 16 E CB 0.254 29.977 29.700 0.037 0.000 0.955 16 E HN 0.463 nan 8.360 nan 0.000 0.455 17 I N 0.000 120.594 120.570 0.041 0.000 2.984 17 I HA 0.000 4.171 4.170 0.002 0.000 0.288 17 I CA 0.000 61.318 61.300 0.030 0.000 1.566 17 I CB 0.000 38.010 38.000 0.016 0.000 1.214 17 I HN 0.000 nan 8.210 nan 0.000 0.494