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_B 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 0.013 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 0.298 109.107 108.800 0.014 0.000 2.212 2 G HA2 -0.199 3.761 3.960 0.000 0.000 0.266 2 G HA3 -0.199 3.761 3.960 0.000 0.000 0.266 2 G C -0.293 174.621 174.900 0.023 0.000 0.978 2 G CA 0.722 45.831 45.100 0.015 0.000 0.632 2 G HN 1.281 nan 8.290 nan 0.000 0.537 3 L N 0.959 122.199 121.223 0.029 0.000 2.287 3 L HA 0.526 4.866 4.340 0.000 0.000 0.287 3 L C 0.720 177.622 176.870 0.054 0.000 1.022 3 L CA -0.931 53.933 54.840 0.040 0.000 0.814 3 L CB 1.362 43.440 42.059 0.032 0.000 1.217 3 L HN 0.090 nan 8.230 nan 0.000 0.420 4 R N 3.872 124.425 120.500 0.087 0.000 2.265 4 R HA 0.212 4.552 4.340 0.000 0.000 0.314 4 R C -1.706 174.653 176.300 0.099 0.000 1.053 4 R CA -1.620 54.552 56.100 0.121 0.000 0.931 4 R CB 0.851 31.284 30.300 0.221 0.000 1.024 4 R HN 0.321 nan 8.270 nan 0.000 0.457 5 P HA -0.173 nan 4.420 nan 0.000 0.216 5 P C 0.701 177.971 177.300 -0.050 0.000 1.150 5 P CA 1.031 64.135 63.100 0.006 0.000 0.843 5 P CB 0.260 31.961 31.700 0.002 0.000 0.787 6 L N -3.579 117.589 121.223 -0.092 0.000 2.591 6 L HA 0.129 4.469 4.340 0.000 0.000 0.228 6 L C 1.265 177.697 176.870 -0.729 0.000 1.133 6 L CA 1.183 55.806 54.840 -0.362 0.000 0.880 6 L CB -1.057 40.758 42.059 -0.406 0.000 1.033 6 L HN -0.070 nan 8.230 nan 0.000 0.450 7 F N -1.347 118.603 119.950 -0.000 0.000 1.996 7 F HA 0.145 4.672 4.527 -0.000 0.000 0.222 7 F C 2.141 177.941 175.800 -0.000 0.000 1.203 7 F CA -0.232 57.768 58.000 -0.000 0.000 1.296 7 F CB -0.402 38.598 39.000 -0.000 0.000 1.782 7 F HN -0.245 nan 8.300 nan 0.000 0.334 8 E N 0.920 121.245 120.200 0.207 0.000 2.070 8 E HA -0.223 4.127 4.350 0.000 0.000 0.197 8 E C 1.803 178.438 176.600 0.058 0.000 1.004 8 E CA 1.607 58.070 56.400 0.106 0.000 0.805 8 E CB -0.252 29.497 29.700 0.082 0.000 0.744 8 E HN 0.026 nan 8.360 nan 0.000 0.451 9 K N 0.403 120.829 120.400 0.043 0.000 2.281 9 K HA -0.061 4.259 4.320 0.000 0.000 0.203 9 K C 0.947 177.545 176.600 -0.004 0.000 1.046 9 K CA 1.104 57.400 56.287 0.014 0.000 0.938 9 K CB 0.168 32.672 32.500 0.007 0.000 0.737 9 K HN 0.027 nan 8.250 nan 0.000 0.458 10 K N -0.671 119.719 120.400 -0.016 0.000 2.414 10 K HA 0.196 4.516 4.320 0.000 0.000 0.204 10 K C -0.344 176.248 176.600 -0.014 0.000 1.026 10 K CA 0.135 56.402 56.287 -0.034 0.000 1.108 10 K CB 0.827 33.277 32.500 -0.084 0.000 0.855 10 K HN -0.098 nan 8.250 nan 0.000 0.517 11 S N 1.092 116.801 115.700 0.015 0.000 3.587 11 S HA -0.147 4.323 4.470 0.000 0.000 0.337 11 S C -0.110 174.517 174.600 0.044 0.000 1.119 11 S CA 0.554 58.772 58.200 0.030 0.000 0.976 11 S CB -1.453 61.757 63.200 0.017 0.000 0.922 11 S HN 0.334 nan 8.310 nan 0.000 0.503 12 L N 0.731 121.995 121.223 0.067 0.000 2.329 12 L HA 0.541 4.881 4.340 0.000 0.000 0.279 12 L C 0.879 177.919 176.870 0.283 0.000 1.014 12 L CA -0.632 54.276 54.840 0.113 0.000 0.814 12 L CB 1.298 43.357 42.059 0.000 0.000 1.257 12 L HN 0.203 nan 8.230 nan 0.000 0.424 13 E N 0.934 121.276 120.200 0.237 0.000 3.029 13 E HA 0.697 5.047 4.350 0.000 0.000 0.249 13 E C -0.334 176.381 176.600 0.192 0.000 1.089 13 E CA -0.901 55.611 56.400 0.186 0.000 1.089 13 E CB 1.642 31.388 29.700 0.077 0.000 1.428 13 E HN 0.678 nan 8.360 nan 0.000 0.555 14 G N 0.402 109.200 108.800 -0.002 0.000 2.684 14 G HA2 0.368 4.328 3.960 0.000 0.000 0.289 14 G HA3 0.368 4.328 3.960 0.000 0.000 0.289 14 G C -0.838 174.061 174.900 -0.002 0.000 1.416 14 G CA -0.603 44.496 45.100 -0.002 0.000 1.235 14 G HN 0.149 nan 8.290 nan 0.000 0.576 15 R N 0.000 120.499 120.500 -0.001 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