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 1twx_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.444 109.248 108.800 0.007 0.000 2.424 2 G HA2 -0.237 3.723 3.960 0.000 0.000 0.323 2 G HA3 -0.237 3.723 3.960 0.000 0.000 0.323 2 G C -0.127 174.780 174.900 0.012 0.000 0.949 2 G CA 1.381 46.484 45.100 0.004 0.000 0.769 2 G HN 1.048 nan 8.290 nan 0.000 0.512 3 L N 0.092 121.327 121.223 0.020 0.000 2.318 3 L HA 0.391 4.731 4.340 0.000 0.000 0.277 3 L C 0.692 177.589 176.870 0.047 0.000 1.008 3 L CA -0.881 53.978 54.840 0.031 0.000 0.846 3 L CB 1.181 43.256 42.059 0.027 0.000 1.220 3 L HN 0.093 nan 8.230 nan 0.000 0.423 4 R N 3.813 124.356 120.500 0.071 0.000 2.389 4 R HA 0.171 4.511 4.340 0.000 0.000 0.295 4 R C -1.662 174.708 176.300 0.117 0.000 1.075 4 R CA -1.540 54.625 56.100 0.109 0.000 1.005 4 R CB 0.656 31.053 30.300 0.162 0.000 0.987 4 R HN 0.288 nan 8.270 nan 0.000 0.452 5 P HA -0.121 nan 4.420 nan 0.000 0.217 5 P C 0.523 177.839 177.300 0.027 0.000 1.150 5 P CA 1.070 64.199 63.100 0.049 0.000 0.832 5 P CB 0.255 31.975 31.700 0.034 0.000 0.787 6 L N -3.713 117.542 121.223 0.052 0.000 2.591 6 L HA 0.135 4.475 4.340 0.000 0.000 0.228 6 L C 1.129 177.761 176.870 -0.397 0.000 1.133 6 L CA 1.124 55.881 54.840 -0.138 0.000 0.880 6 L CB -0.356 41.609 42.059 -0.156 0.000 1.033 6 L HN -0.080 nan 8.230 nan 0.000 0.450 7 F N -2.068 117.882 119.950 -0.000 0.000 1.941 7 F HA 0.141 4.668 4.527 -0.000 0.000 0.230 7 F C 2.094 177.894 175.800 -0.000 0.000 1.181 7 F CA -0.216 57.784 58.000 -0.000 0.000 1.294 7 F CB -0.173 38.827 39.000 -0.000 0.000 1.748 7 F HN -0.279 nan 8.300 nan 0.000 0.419 8 E N 1.317 121.650 120.200 0.223 0.000 2.023 8 E HA -0.169 4.181 4.350 0.000 0.000 0.196 8 E C 1.820 178.461 176.600 0.068 0.000 1.003 8 E CA 1.718 58.187 56.400 0.114 0.000 0.809 8 E CB -0.288 29.462 29.700 0.083 0.000 0.755 8 E HN 0.212 nan 8.360 nan 0.000 0.449 9 K N 0.304 120.739 120.400 0.059 0.000 2.152 9 K HA -0.152 4.168 4.320 0.000 0.000 0.206 9 K C 1.935 178.543 176.600 0.013 0.000 1.048 9 K CA 1.107 57.412 56.287 0.030 0.000 0.933 9 K CB -0.073 32.442 32.500 0.026 0.000 0.721 9 K HN -0.031 nan 8.250 nan 0.000 0.447 10 K N 0.750 121.152 120.400 0.004 0.000 2.444 10 K HA -0.000 4.320 4.320 0.000 0.000 0.193 10 K C -0.013 176.576 176.600 -0.018 0.000 1.024 10 K CA 0.189 56.459 56.287 -0.029 0.000 1.077 10 K CB 0.272 32.720 32.500 -0.086 0.000 0.833 10 K HN -0.055 nan 8.250 nan 0.000 0.517 11 S N 0.319 116.027 115.700 0.013 0.000 3.711 11 S HA -0.139 4.331 4.470 0.000 0.000 0.374 11 S C -0.548 174.067 174.600 0.026 0.000 0.969 11 S CA 0.461 58.674 58.200 0.023 0.000 1.198 11 S CB -1.166 62.040 63.200 0.010 0.000 0.903 11 S HN 0.364 nan 8.310 nan 0.000 0.493 12 L N 0.796 122.052 121.223 0.056 0.000 2.415 12 L HA 0.669 5.009 4.340 0.000 0.000 0.256 12 L C 0.303 177.329 176.870 0.260 0.000 1.010 12 L CA -0.736 54.153 54.840 0.081 0.000 0.826 12 L CB 1.921 43.946 42.059 -0.056 0.000 1.405 12 L HN 0.594 nan 8.230 nan 0.000 0.410 13 E N -0.772 119.602 120.200 0.289 0.000 2.698 13 E HA 0.370 4.720 4.350 0.000 0.000 0.185 13 E C -1.160 175.680 176.600 0.400 0.000 0.702 13 E CA -0.874 55.708 56.400 0.303 0.000 1.104 13 E CB 0.688 30.460 29.700 0.119 0.000 1.831 13 E HN 0.345 nan 8.360 nan 0.000 0.370 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683