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 1a3e_1_L 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 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 1.520 110.329 108.800 0.015 0.000 2.168 2 G HA2 -0.198 3.764 3.960 0.004 0.000 0.263 2 G HA3 -0.198 3.764 3.960 0.004 0.000 0.263 2 G C -0.311 174.603 174.900 0.023 0.000 0.977 2 G CA 0.679 45.788 45.100 0.015 0.000 0.659 2 G HN 1.395 nan 8.290 nan 0.000 0.533 3 L N 0.989 122.229 121.223 0.029 0.000 2.295 3 L HA 0.465 4.807 4.340 0.004 0.000 0.281 3 L C 0.899 177.802 176.870 0.056 0.000 1.018 3 L CA -0.911 53.953 54.840 0.041 0.000 0.841 3 L CB 1.089 43.167 42.059 0.032 0.000 1.218 3 L HN 0.094 nan 8.230 nan 0.000 0.424 4 R N 3.688 124.241 120.500 0.089 0.000 2.442 4 R HA 0.126 4.468 4.340 0.004 0.000 0.291 4 R C -1.528 174.832 176.300 0.101 0.000 1.069 4 R CA -1.499 54.676 56.100 0.125 0.000 1.022 4 R CB 0.548 30.988 30.300 0.233 0.000 0.976 4 R HN 0.299 nan 8.270 nan 0.000 0.443 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 0.589 177.867 177.300 -0.037 0.000 1.150 5 P CA 1.380 64.488 63.100 0.013 0.000 0.837 5 P CB 0.220 31.924 31.700 0.006 0.000 0.786 6 L N -4.170 117.005 121.223 -0.080 0.000 2.607 6 L HA 0.160 4.502 4.340 0.004 0.000 0.228 6 L C 1.151 177.604 176.870 -0.695 0.000 1.123 6 L CA 0.249 54.877 54.840 -0.352 0.000 0.890 6 L CB -0.153 41.633 42.059 -0.455 0.000 1.103 6 L HN -0.055 nan 8.230 nan 0.000 0.468 7 F N -0.708 119.242 119.950 -0.000 0.000 1.996 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.222 7 F C 2.127 177.927 175.800 -0.000 0.000 1.203 7 F CA -0.253 57.747 58.000 -0.000 0.000 1.296 7 F CB -0.237 38.763 39.000 -0.000 0.000 1.782 7 F HN -0.301 nan 8.300 nan 0.000 0.334 8 E N 0.983 121.312 120.200 0.215 0.000 2.097 8 E HA -0.241 4.112 4.350 0.004 0.000 0.196 8 E C 1.836 178.473 176.600 0.061 0.000 1.000 8 E CA 1.672 58.138 56.400 0.109 0.000 0.804 8 E CB -0.243 29.506 29.700 0.083 0.000 0.740 8 E HN 0.202 nan 8.360 nan 0.000 0.454 9 K N 0.396 120.825 120.400 0.048 0.000 2.211 9 K HA -0.134 4.188 4.320 0.004 0.000 0.204 9 K C 1.165 177.767 176.600 0.002 0.000 1.047 9 K CA 1.250 57.548 56.287 0.019 0.000 0.935 9 K CB 0.134 32.640 32.500 0.010 0.000 0.728 9 K HN -0.052 nan 8.250 nan 0.000 0.452 10 K N -0.799 119.597 120.400 -0.007 0.000 2.358 10 K HA 0.099 4.421 4.320 0.004 0.000 0.200 10 K C 0.039 176.636 176.600 -0.006 0.000 1.030 10 K CA 0.228 56.501 56.287 -0.024 0.000 1.097 10 K CB 0.985 33.444 32.500 -0.069 0.000 0.862 10 K HN 0.019 nan 8.250 nan 0.000 0.534 11 S N 1.041 116.753 115.700 0.020 0.000 3.812 11 S HA -0.129 4.344 4.470 0.004 0.000 0.341 11 S C -0.351 174.276 174.600 0.044 0.000 1.057 11 S CA 0.199 58.419 58.200 0.034 0.000 1.015 11 S CB -1.297 61.915 63.200 0.020 0.000 0.893 11 S HN 0.242 nan 8.310 nan 0.000 0.476 12 L N 1.150 122.414 121.223 0.068 0.000 2.334 12 L HA 0.641 4.983 4.340 0.004 0.000 0.276 12 L C 0.711 177.737 176.870 0.260 0.000 1.014 12 L CA -0.820 54.083 54.840 0.106 0.000 0.815 12 L CB 1.597 43.661 42.059 0.008 0.000 1.268 12 L HN 0.317 nan 8.230 nan 0.000 0.428 13 E N 1.528 121.865 120.200 0.228 0.000 2.664 13 E HA 0.610 4.962 4.350 0.004 0.000 0.245 13 E C -1.065 175.664 176.600 0.214 0.000 1.016 13 E CA -0.791 55.722 56.400 0.190 0.000 0.963 13 E CB 2.105 31.853 29.700 0.080 0.000 1.360 13 E HN 0.431 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 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 nan 8.210 nan 0.000 0.494