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 2a0q_1_C 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.433 110.242 108.800 0.014 0.000 2.189 2 G HA2 -0.199 3.761 3.960 0.000 0.000 0.267 2 G HA3 -0.199 3.761 3.960 0.000 0.000 0.267 2 G C -0.289 174.625 174.900 0.023 0.000 0.975 2 G CA 0.696 45.805 45.100 0.015 0.000 0.644 2 G HN 1.371 nan 8.290 nan 0.000 0.537 3 L N 0.956 122.196 121.223 0.029 0.000 2.280 3 L HA 0.495 4.835 4.340 0.000 0.000 0.287 3 L C 0.811 177.714 176.870 0.056 0.000 1.023 3 L CA -0.907 53.958 54.840 0.041 0.000 0.819 3 L CB 1.234 43.312 42.059 0.032 0.000 1.212 3 L HN 0.087 nan 8.230 nan 0.000 0.420 4 R N 4.023 124.576 120.500 0.089 0.000 2.298 4 R HA 0.173 4.513 4.340 0.000 0.000 0.310 4 R C -1.639 174.725 176.300 0.107 0.000 1.068 4 R CA -1.587 54.589 56.100 0.127 0.000 0.957 4 R CB 0.707 31.148 30.300 0.234 0.000 1.003 4 R HN 0.318 nan 8.270 nan 0.000 0.454 5 P HA -0.196 nan 4.420 nan 0.000 0.216 5 P C 0.595 177.875 177.300 -0.033 0.000 1.154 5 P CA 1.421 64.531 63.100 0.016 0.000 0.865 5 P CB 0.208 31.914 31.700 0.011 0.000 0.789 6 L N -4.042 117.142 121.223 -0.065 0.000 2.612 6 L HA 0.118 4.459 4.340 0.000 0.000 0.230 6 L C 1.107 177.552 176.870 -0.708 0.000 1.140 6 L CA 0.349 54.991 54.840 -0.330 0.000 0.896 6 L CB -0.254 41.578 42.059 -0.378 0.000 1.065 6 L HN -0.024 nan 8.230 nan 0.000 0.447 7 F N -0.853 119.097 119.950 -0.000 0.000 1.948 7 F HA 0.128 4.655 4.527 -0.000 0.000 0.221 7 F C 2.114 177.914 175.800 -0.000 0.000 1.234 7 F CA -0.254 57.746 58.000 -0.000 0.000 1.301 7 F CB -0.189 38.811 39.000 -0.000 0.000 1.848 7 F HN -0.289 nan 8.300 nan 0.000 0.260 8 E N 0.994 121.320 120.200 0.210 0.000 2.070 8 E HA -0.162 4.188 4.350 0.000 0.000 0.197 8 E C 1.728 178.363 176.600 0.057 0.000 1.004 8 E CA 1.333 57.797 56.400 0.108 0.000 0.805 8 E CB -0.192 29.559 29.700 0.084 0.000 0.744 8 E HN 0.037 nan 8.360 nan 0.000 0.451 9 K N 0.373 120.799 120.400 0.044 0.000 2.442 9 K HA -0.058 4.262 4.320 0.000 0.000 0.198 9 K C 0.852 177.449 176.600 -0.004 0.000 1.044 9 K CA 0.817 57.114 56.287 0.015 0.000 0.948 9 K CB 0.108 32.614 32.500 0.009 0.000 0.762 9 K HN 0.104 nan 8.250 nan 0.000 0.472 10 K N -0.361 120.031 120.400 -0.014 0.000 2.469 10 K HA 0.133 4.453 4.320 0.000 0.000 0.204 10 K C -0.267 176.323 176.600 -0.016 0.000 1.047 10 K CA -0.029 56.236 56.287 -0.035 0.000 1.072 10 K CB 0.748 33.195 32.500 -0.088 0.000 0.863 10 K HN -0.159 nan 8.250 nan 0.000 0.530 11 S N 1.033 116.740 115.700 0.011 0.000 3.641 11 S HA -0.152 4.318 4.470 0.000 0.000 0.346 11 S C -0.521 174.099 174.600 0.033 0.000 1.074 11 S CA 0.511 58.725 58.200 0.024 0.000 1.026 11 S CB -0.834 62.373 63.200 0.012 0.000 0.908 11 S HN 0.152 nan 8.310 nan 0.000 0.479 12 L N 0.826 122.081 121.223 0.054 0.000 2.346 12 L HA 0.658 4.998 4.340 0.000 0.000 0.274 12 L C 0.628 177.650 176.870 0.252 0.000 1.007 12 L CA -0.137 54.756 54.840 0.088 0.000 0.818 12 L CB 1.522 43.560 42.059 -0.036 0.000 1.284 12 L HN 0.227 nan 8.230 nan 0.000 0.424 13 E N 0.487 120.828 120.200 0.235 0.000 2.950 13 E HA 0.584 4.934 4.350 0.000 0.000 0.234 13 E C -1.061 175.684 176.600 0.242 0.000 0.936 13 E CA -0.698 55.828 56.400 0.211 0.000 1.114 13 E CB 0.992 30.745 29.700 0.088 0.000 1.555 13 E HN 0.598 nan 8.360 nan 0.000 0.488 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683