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 1ay6_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 1.542 110.351 108.800 0.015 0.000 2.187 2 G HA2 -0.199 3.764 3.960 0.004 0.000 0.261 2 G HA3 -0.199 3.764 3.960 0.004 0.000 0.261 2 G C -0.369 174.545 174.900 0.023 0.000 1.000 2 G CA 0.801 45.910 45.100 0.015 0.000 0.718 2 G HN 1.424 nan 8.290 nan 0.000 0.519 3 L N 0.442 121.683 121.223 0.030 0.000 2.318 3 L HA 0.496 4.838 4.340 0.004 0.000 0.277 3 L C 0.856 177.761 176.870 0.058 0.000 1.008 3 L CA -0.937 53.928 54.840 0.042 0.000 0.846 3 L CB 1.273 43.351 42.059 0.032 0.000 1.220 3 L HN 0.076 nan 8.230 nan 0.000 0.423 4 R N 3.649 124.206 120.500 0.094 0.000 2.438 4 R HA 0.171 4.513 4.340 0.004 0.000 0.287 4 R C -1.489 174.872 176.300 0.103 0.000 1.077 4 R CA -1.554 54.625 56.100 0.132 0.000 1.034 4 R CB 0.673 31.127 30.300 0.257 0.000 0.993 4 R HN 0.300 nan 8.270 nan 0.000 0.459 5 P HA -0.157 nan 4.420 nan 0.000 0.216 5 P C 0.628 177.905 177.300 -0.038 0.000 1.150 5 P CA 1.446 64.555 63.100 0.015 0.000 0.837 5 P CB 0.190 31.895 31.700 0.008 0.000 0.786 6 L N -4.220 116.948 121.223 -0.091 0.000 2.607 6 L HA 0.189 4.531 4.340 0.004 0.000 0.228 6 L C 1.327 177.776 176.870 -0.702 0.000 1.123 6 L CA 0.251 54.872 54.840 -0.365 0.000 0.890 6 L CB -0.214 41.584 42.059 -0.435 0.000 1.103 6 L HN -0.091 nan 8.230 nan 0.000 0.468 7 F N -0.711 119.239 119.950 -0.000 0.000 1.941 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.230 7 F C 2.139 177.939 175.800 -0.000 0.000 1.181 7 F CA -0.198 57.802 58.000 -0.000 0.000 1.294 7 F CB -0.124 38.876 39.000 -0.000 0.000 1.748 7 F HN -0.281 nan 8.300 nan 0.000 0.419 8 E N 1.277 121.608 120.200 0.218 0.000 2.049 8 E HA -0.179 4.173 4.350 0.004 0.000 0.198 8 E C 1.786 178.421 176.600 0.059 0.000 1.007 8 E CA 1.647 58.114 56.400 0.111 0.000 0.809 8 E CB -0.255 29.496 29.700 0.084 0.000 0.749 8 E HN 0.138 nan 8.360 nan 0.000 0.450 9 K N 0.442 120.870 120.400 0.045 0.000 2.360 9 K HA -0.106 4.217 4.320 0.004 0.000 0.201 9 K C 1.166 177.766 176.600 -0.001 0.000 1.046 9 K CA 1.000 57.297 56.287 0.017 0.000 0.945 9 K CB 0.015 32.521 32.500 0.010 0.000 0.750 9 K HN 0.155 nan 8.250 nan 0.000 0.464 10 K N 0.021 120.413 120.400 -0.014 0.000 2.402 10 K HA 0.068 4.390 4.320 0.004 0.000 0.204 10 K C 0.154 176.747 176.600 -0.012 0.000 1.056 10 K CA 0.049 56.318 56.287 -0.030 0.000 1.069 10 K CB 0.858 33.314 32.500 -0.073 0.000 0.888 10 K HN -0.017 nan 8.250 nan 0.000 0.546 11 S N 1.187 116.896 115.700 0.015 0.000 3.749 11 S HA -0.142 4.330 4.470 0.004 0.000 0.348 11 S C -0.241 174.382 174.600 0.038 0.000 1.045 11 S CA 0.189 58.407 58.200 0.031 0.000 1.051 11 S CB -1.558 61.653 63.200 0.019 0.000 0.898 11 S HN 0.269 nan 8.310 nan 0.000 0.472 12 L N 1.604 122.861 121.223 0.055 0.000 2.325 12 L HA 0.622 4.965 4.340 0.004 0.000 0.278 12 L C 0.843 177.867 176.870 0.256 0.000 1.023 12 L CA -0.887 54.005 54.840 0.086 0.000 0.811 12 L CB 1.378 43.411 42.059 -0.043 0.000 1.249 12 L HN 0.427 nan 8.230 nan 0.000 0.431 13 E N 1.719 122.058 120.200 0.232 0.000 2.518 13 E HA 0.429 4.781 4.350 0.004 0.000 0.248 13 E C -0.623 176.125 176.600 0.247 0.000 1.028 13 E CA -0.983 55.539 56.400 0.204 0.000 0.922 13 E CB 1.173 30.927 29.700 0.090 0.000 1.299 13 E HN 0.344 nan 8.360 nan 0.000 0.457 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