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 1lhd_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 0.000 175.001 174.990 0.019 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.747 27.740 0.011 0.000 2.134 2 G N 1.375 110.188 108.800 0.022 0.000 2.168 2 G HA2 -0.210 3.752 3.960 0.004 0.000 0.263 2 G HA3 -0.210 3.752 3.960 0.004 0.000 0.263 2 G C -0.255 174.666 174.900 0.034 0.000 0.977 2 G CA 0.678 45.792 45.100 0.025 0.000 0.659 2 G HN 1.371 nan 8.290 nan 0.000 0.533 3 L N 1.256 122.501 121.223 0.038 0.000 2.283 3 L HA 0.428 4.771 4.340 0.004 0.000 0.281 3 L C 0.926 177.834 176.870 0.062 0.000 1.033 3 L CA -0.846 54.023 54.840 0.048 0.000 0.848 3 L CB 0.895 42.977 42.059 0.037 0.000 1.226 3 L HN 0.105 nan 8.230 nan 0.000 0.429 4 R N 3.806 124.362 120.500 0.093 0.000 2.401 4 R HA 0.110 4.452 4.340 0.004 0.000 0.299 4 R C -1.565 174.801 176.300 0.111 0.000 1.064 4 R CA -1.530 54.649 56.100 0.132 0.000 1.000 4 R CB 0.504 30.947 30.300 0.238 0.000 0.973 4 R HN 0.284 nan 8.270 nan 0.000 0.438 5 P HA -0.207 nan 4.420 nan 0.000 0.215 5 P C 0.828 178.112 177.300 -0.026 0.000 1.163 5 P CA 1.484 64.596 63.100 0.020 0.000 0.894 5 P CB 0.169 31.875 31.700 0.011 0.000 0.791 6 L N -4.084 117.092 121.223 -0.079 0.000 2.552 6 L HA 0.002 4.344 4.340 0.004 0.000 0.227 6 L C 1.459 177.962 176.870 -0.612 0.000 1.146 6 L CA 0.723 55.363 54.840 -0.334 0.000 0.858 6 L CB -0.325 41.487 42.059 -0.411 0.000 0.969 6 L HN -0.023 nan 8.230 nan 0.000 0.451 7 F N -0.673 119.279 119.950 0.004 0.000 2.083 7 F HA 0.119 4.647 4.527 0.001 0.000 0.225 7 F C 2.210 178.013 175.800 0.005 0.000 1.146 7 F CA -0.297 57.705 58.000 0.004 0.000 1.267 7 F CB -0.464 38.539 39.000 0.005 0.000 1.684 7 F HN -0.315 nan 8.300 nan 0.000 0.436 8 E N 0.965 121.296 120.200 0.219 0.000 2.114 8 E HA -0.181 4.171 4.350 0.004 0.000 0.199 8 E C 1.792 178.434 176.600 0.071 0.000 1.008 8 E CA 1.422 57.892 56.400 0.118 0.000 0.810 8 E CB -0.198 29.557 29.700 0.091 0.000 0.739 8 E HN 0.111 nan 8.360 nan 0.000 0.456 9 K N 0.270 120.703 120.400 0.055 0.000 2.288 9 K HA -0.029 4.294 4.320 0.004 0.000 0.201 9 K C 1.312 177.918 176.600 0.010 0.000 1.048 9 K CA 0.890 57.193 56.287 0.027 0.000 0.956 9 K CB 0.134 32.645 32.500 0.018 0.000 0.746 9 K HN 0.132 nan 8.250 nan 0.000 0.461 10 K N -0.223 120.179 120.400 0.003 0.000 2.374 10 K HA 0.077 4.400 4.320 0.004 0.000 0.202 10 K C 0.196 176.799 176.600 0.004 0.000 1.040 10 K CA 0.038 56.317 56.287 -0.014 0.000 1.085 10 K CB 0.712 33.179 32.500 -0.055 0.000 0.873 10 K HN -0.075 nan 8.250 nan 0.000 0.539 11 S N 1.057 116.775 115.700 0.031 0.000 3.748 11 S HA -0.130 4.343 4.470 0.004 0.000 0.329 11 S C -0.332 174.301 174.600 0.056 0.000 1.104 11 S CA 0.155 58.382 58.200 0.043 0.000 0.954 11 S CB -1.442 61.774 63.200 0.027 0.000 0.910 11 S HN 0.250 nan 8.310 nan 0.000 0.494 12 L N 1.280 122.555 121.223 0.088 0.000 2.329 12 L HA 0.614 4.957 4.340 0.004 0.000 0.279 12 L C 0.709 177.757 176.870 0.297 0.000 1.014 12 L CA -0.736 54.185 54.840 0.134 0.000 0.814 12 L CB 1.570 43.648 42.059 0.031 0.000 1.257 12 L HN 0.353 nan 8.230 nan 0.000 0.424 13 E N 1.582 121.921 120.200 0.231 0.000 2.504 13 E HA 0.642 4.994 4.350 0.004 0.000 0.253 13 E C -1.585 175.108 176.600 0.154 0.000 1.151 13 E CA -0.553 55.943 56.400 0.159 0.000 0.972 13 E CB 1.364 31.101 29.700 0.062 0.000 1.247 13 E HN 0.288 nan 8.360 nan 0.000 0.519 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758