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 1dx5_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 0.315 109.125 108.800 0.016 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 -0.326 174.589 174.900 0.025 0.000 0.975 2 G CA 0.766 45.876 45.100 0.017 0.000 0.644 2 G HN 1.290 nan 8.290 nan 0.000 0.537 3 L N 0.699 121.940 121.223 0.030 0.000 2.298 3 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 3 L C 0.704 177.608 176.870 0.057 0.000 1.013 3 L CA -0.950 53.915 54.840 0.042 0.000 0.824 3 L CB 1.399 43.478 42.059 0.033 0.000 1.221 3 L HN 0.083 nan 8.230 nan 0.000 0.418 4 R N 3.906 124.461 120.500 0.092 0.000 2.298 4 R HA 0.189 4.529 4.340 -0.000 0.000 0.310 4 R C -1.675 174.681 176.300 0.094 0.000 1.068 4 R CA -1.600 54.576 56.100 0.125 0.000 0.957 4 R CB 0.767 31.213 30.300 0.244 0.000 1.003 4 R HN 0.320 nan 8.270 nan 0.000 0.454 5 P HA -0.194 nan 4.420 nan 0.000 0.215 5 P C 0.737 178.001 177.300 -0.061 0.000 1.157 5 P CA 1.105 64.203 63.100 -0.003 0.000 0.874 5 P CB 0.232 31.927 31.700 -0.008 0.000 0.790 6 L N -3.559 117.590 121.223 -0.122 0.000 2.599 6 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 6 L C 1.286 177.722 176.870 -0.724 0.000 1.141 6 L CA 1.274 55.878 54.840 -0.393 0.000 0.877 6 L CB -1.096 40.678 42.059 -0.475 0.000 1.009 6 L HN -0.071 nan 8.230 nan 0.000 0.447 7 F N -1.483 118.467 119.950 -0.000 0.000 1.996 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.222 7 F C 2.132 177.932 175.800 -0.000 0.000 1.203 7 F CA -0.213 57.787 58.000 -0.000 0.000 1.296 7 F CB -0.398 38.602 39.000 -0.000 0.000 1.782 7 F HN -0.238 nan 8.300 nan 0.000 0.334 8 E N 0.893 121.220 120.200 0.211 0.000 2.058 8 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 8 E C 1.811 178.447 176.600 0.061 0.000 0.997 8 E CA 1.485 57.950 56.400 0.108 0.000 0.801 8 E CB -0.228 29.520 29.700 0.081 0.000 0.746 8 E HN 0.036 nan 8.360 nan 0.000 0.450 9 K N 0.472 120.900 120.400 0.046 0.000 2.211 9 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 9 K C 1.039 177.639 176.600 -0.000 0.000 1.047 9 K CA 1.140 57.437 56.287 0.016 0.000 0.935 9 K CB 0.143 32.647 32.500 0.007 0.000 0.728 9 K HN 0.001 nan 8.250 nan 0.000 0.452 10 K N -0.548 119.845 120.400 -0.011 0.000 2.399 10 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 10 K C -0.306 176.290 176.600 -0.006 0.000 1.023 10 K CA 0.144 56.415 56.287 -0.028 0.000 1.127 10 K CB 0.758 33.213 32.500 -0.076 0.000 0.856 10 K HN -0.081 nan 8.250 nan 0.000 0.514 11 S N 0.957 116.670 115.700 0.021 0.000 3.521 11 S HA -0.148 4.322 4.470 -0.000 0.000 0.328 11 S C -0.054 174.577 174.600 0.052 0.000 1.165 11 S CA 0.585 58.806 58.200 0.035 0.000 0.941 11 S CB -1.393 61.819 63.200 0.020 0.000 0.951 11 S HN 0.334 nan 8.310 nan 0.000 0.539 12 L N 0.745 122.014 121.223 0.077 0.000 2.325 12 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 12 L C 0.881 177.922 176.870 0.286 0.000 1.023 12 L CA -0.616 54.300 54.840 0.127 0.000 0.811 12 L CB 1.256 43.338 42.059 0.038 0.000 1.249 12 L HN 0.199 nan 8.230 nan 0.000 0.431 13 E N 0.819 121.161 120.200 0.237 0.000 2.950 13 E HA 0.706 5.056 4.350 -0.000 0.000 0.234 13 E C -0.366 176.328 176.600 0.156 0.000 0.936 13 E CA -0.939 55.564 56.400 0.172 0.000 1.114 13 E CB 1.638 31.378 29.700 0.066 0.000 1.555 13 E HN 0.675 nan 8.360 nan 0.000 0.488 14 G N 0.381 109.180 108.800 -0.002 0.000 2.684 14 G HA2 0.371 4.331 3.960 -0.000 0.000 0.289 14 G HA3 0.371 4.331 3.960 -0.000 0.000 0.289 14 G C -0.881 174.018 174.900 -0.002 0.000 1.416 14 G CA -0.600 44.498 45.100 -0.002 0.000 1.235 14 G HN 0.143 nan 8.290 nan 0.000 0.576 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535