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 1lhc_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.009 0.000 2.134 2 G N 1.299 110.111 108.800 0.019 0.000 2.189 2 G HA2 -0.199 3.763 3.960 0.005 0.000 0.267 2 G HA3 -0.199 3.763 3.960 0.005 0.000 0.267 2 G C -0.298 174.622 174.900 0.032 0.000 0.975 2 G CA 0.705 45.818 45.100 0.022 0.000 0.644 2 G HN 1.415 nan 8.290 nan 0.000 0.537 3 L N 1.189 122.434 121.223 0.037 0.000 2.277 3 L HA 0.490 4.832 4.340 0.005 0.000 0.284 3 L C 0.843 177.751 176.870 0.064 0.000 1.028 3 L CA -0.924 53.946 54.840 0.050 0.000 0.835 3 L CB 1.117 43.199 42.059 0.039 0.000 1.215 3 L HN 0.094 nan 8.230 nan 0.000 0.425 4 R N 3.725 124.283 120.500 0.097 0.000 2.389 4 R HA 0.158 4.501 4.340 0.005 0.000 0.295 4 R C -1.555 174.813 176.300 0.113 0.000 1.075 4 R CA -1.569 54.611 56.100 0.133 0.000 1.005 4 R CB 0.481 30.922 30.300 0.234 0.000 0.987 4 R HN 0.289 nan 8.270 nan 0.000 0.452 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.758 178.043 177.300 -0.025 0.000 1.153 5 P CA 1.457 64.570 63.100 0.022 0.000 0.858 5 P CB 0.178 31.886 31.700 0.014 0.000 0.789 6 L N -4.145 117.041 121.223 -0.061 0.000 2.591 6 L HA 0.086 4.429 4.340 0.005 0.000 0.228 6 L C 1.351 177.838 176.870 -0.638 0.000 1.133 6 L CA 0.428 55.072 54.840 -0.326 0.000 0.880 6 L CB -0.257 41.579 42.059 -0.371 0.000 1.033 6 L HN -0.060 nan 8.230 nan 0.000 0.450 7 F N -0.722 119.231 119.950 0.004 0.000 2.053 7 F HA 0.141 4.669 4.527 0.001 0.000 0.213 7 F C 2.108 177.912 175.800 0.006 0.000 1.216 7 F CA -0.371 57.632 58.000 0.005 0.000 1.287 7 F CB -0.406 38.597 39.000 0.006 0.000 1.781 7 F HN -0.323 nan 8.300 nan 0.000 0.297 8 E N 1.100 121.434 120.200 0.224 0.000 2.136 8 E HA -0.205 4.147 4.350 0.005 0.000 0.202 8 E C 1.801 178.443 176.600 0.069 0.000 1.019 8 E CA 1.626 58.097 56.400 0.118 0.000 0.819 8 E CB -0.255 29.500 29.700 0.092 0.000 0.739 8 E HN 0.125 nan 8.360 nan 0.000 0.458 9 K N 0.404 120.838 120.400 0.055 0.000 2.209 9 K HA -0.088 4.235 4.320 0.005 0.000 0.204 9 K C 1.421 178.025 176.600 0.007 0.000 1.048 9 K CA 1.097 57.399 56.287 0.025 0.000 0.940 9 K CB -0.008 32.502 32.500 0.016 0.000 0.729 9 K HN 0.173 nan 8.250 nan 0.000 0.451 10 K N -0.026 120.372 120.400 -0.003 0.000 2.358 10 K HA 0.087 4.410 4.320 0.005 0.000 0.200 10 K C 0.230 176.827 176.600 -0.005 0.000 1.030 10 K CA 0.015 56.288 56.287 -0.023 0.000 1.097 10 K CB 0.612 33.070 32.500 -0.070 0.000 0.862 10 K HN -0.066 nan 8.250 nan 0.000 0.534 11 S N 1.037 116.751 115.700 0.023 0.000 3.698 11 S HA -0.128 4.345 4.470 0.005 0.000 0.338 11 S C -0.184 174.445 174.600 0.049 0.000 1.089 11 S CA 0.196 58.419 58.200 0.038 0.000 0.991 11 S CB -1.435 61.780 63.200 0.024 0.000 0.909 11 S HN 0.256 nan 8.310 nan 0.000 0.485 12 L N 0.937 122.201 121.223 0.069 0.000 2.331 12 L HA 0.653 4.995 4.340 0.005 0.000 0.275 12 L C 0.776 177.809 176.870 0.272 0.000 1.022 12 L CA -0.853 54.052 54.840 0.108 0.000 0.812 12 L CB 1.427 43.486 42.059 0.001 0.000 1.257 12 L HN 0.314 nan 8.230 nan 0.000 0.435 13 E N 0.607 120.952 120.200 0.242 0.000 2.405 13 E HA 0.666 5.019 4.350 0.005 0.000 0.249 13 E C -1.665 175.067 176.600 0.220 0.000 1.028 13 E CA -0.617 55.899 56.400 0.193 0.000 0.897 13 E CB 1.592 31.341 29.700 0.080 0.000 1.262 13 E HN 0.319 nan 8.360 nan 0.000 0.442 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758