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 2thf_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.726 109.533 108.800 0.011 0.000 2.205 2 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.269 2 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.269 2 G C -0.234 174.677 174.900 0.018 0.000 0.977 2 G CA 1.019 46.125 45.100 0.010 0.000 0.652 2 G HN 1.359 9.649 8.290 -0.000 0.000 0.539 3 L N 0.333 121.571 121.223 0.026 0.000 2.305 3 L HA 0.595 4.934 4.340 -0.000 0.000 0.284 3 L C 0.318 177.223 176.870 0.058 0.000 1.013 3 L CA -1.074 53.790 54.840 0.040 0.000 0.819 3 L CB 1.644 43.723 42.059 0.033 0.000 1.227 3 L HN 0.055 8.285 8.230 -0.000 0.000 0.417 4 R N 3.854 124.410 120.500 0.095 0.000 2.221 4 R HA 0.270 4.610 4.340 -0.000 0.000 0.327 4 R C -1.790 174.586 176.300 0.127 0.000 1.033 4 R CA -1.506 54.678 56.100 0.140 0.000 0.887 4 R CB 0.557 31.011 30.300 0.257 0.000 1.057 4 R HN 0.273 8.543 8.270 -0.000 0.000 0.455 5 P HA -0.214 4.206 4.420 -0.000 0.000 0.216 5 P C 0.464 177.745 177.300 -0.031 0.000 1.157 5 P CA 1.435 64.548 63.100 0.021 0.000 0.880 5 P CB 0.160 31.867 31.700 0.010 0.000 0.791 6 L N -4.052 117.124 121.223 -0.079 0.000 2.610 6 L HA 0.050 4.389 4.340 -0.000 0.000 0.232 6 L C 1.210 177.679 176.870 -0.668 0.000 1.149 6 L CA 0.551 55.184 54.840 -0.346 0.000 0.872 6 L CB -0.427 41.370 42.059 -0.435 0.000 0.992 6 L HN -0.025 8.205 8.230 -0.000 0.000 0.447 7 F N -0.925 119.025 119.950 -0.000 0.000 1.948 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.221 7 F C 2.143 177.943 175.800 -0.000 0.000 1.234 7 F CA -0.304 57.696 58.000 -0.000 0.000 1.301 7 F CB -0.268 38.732 39.000 -0.000 0.000 1.848 7 F HN -0.313 7.987 8.300 -0.000 0.000 0.260 8 E N 1.045 121.381 120.200 0.227 0.000 2.070 8 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 8 E C 1.785 178.426 176.600 0.067 0.000 1.004 8 E CA 1.509 57.978 56.400 0.115 0.000 0.805 8 E CB -0.161 29.590 29.700 0.085 0.000 0.744 8 E HN 0.067 8.427 8.360 -0.000 0.000 0.451 9 K N 0.425 120.858 120.400 0.055 0.000 2.360 9 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 9 K C 1.285 177.890 176.600 0.008 0.000 1.046 9 K CA 0.993 57.295 56.287 0.025 0.000 0.945 9 K CB -0.018 32.492 32.500 0.017 0.000 0.750 9 K HN 0.077 8.327 8.250 -0.000 0.000 0.464 10 K N 0.110 120.512 120.400 0.002 0.000 2.358 10 K HA 0.113 4.433 4.320 -0.000 0.000 0.200 10 K C -0.331 176.269 176.600 0.001 0.000 1.030 10 K CA 0.021 56.297 56.287 -0.019 0.000 1.097 10 K CB 0.569 33.028 32.500 -0.068 0.000 0.862 10 K HN -0.075 8.175 8.250 -0.000 0.000 0.534 11 S N 0.804 116.519 115.700 0.027 0.000 3.706 11 S HA -0.153 4.317 4.470 -0.000 0.000 0.363 11 S C -0.642 173.985 174.600 0.045 0.000 0.999 11 S CA 0.337 58.557 58.200 0.034 0.000 1.143 11 S CB -0.945 62.267 63.200 0.019 0.000 0.902 11 S HN 0.132 8.442 8.310 -0.000 0.000 0.476 12 L N 0.943 122.214 121.223 0.079 0.000 2.410 12 L HA 0.592 4.932 4.340 -0.000 0.000 0.270 12 L C 0.539 177.553 176.870 0.240 0.000 0.983 12 L CA -0.326 54.583 54.840 0.114 0.000 0.822 12 L CB 1.694 43.781 42.059 0.046 0.000 1.285 12 L HN 0.307 8.537 8.230 -0.000 0.000 0.409 13 E N 2.109 122.422 120.200 0.189 0.000 3.466 13 E HA 0.457 4.807 4.350 -0.000 0.000 0.265 13 E C -0.225 176.496 176.600 0.201 0.000 1.291 13 E CA -0.779 55.714 56.400 0.154 0.000 1.226 13 E CB 0.983 30.724 29.700 0.068 0.000 1.404 13 E HN 0.392 8.752 8.360 -0.000 0.000 0.697 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 8.210 8.210 -0.000 0.000 0.494