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 1jou_1_E 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 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 1.057 109.863 108.800 0.010 0.000 2.184 2 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.264 2 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.264 2 G C -0.264 174.646 174.900 0.017 0.000 0.975 2 G CA 0.663 45.769 45.100 0.009 0.000 0.642 2 G HN 1.378 nan 8.290 nan 0.000 0.536 3 L N 1.149 122.387 121.223 0.024 0.000 2.276 3 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 3 L C 0.758 177.660 176.870 0.053 0.000 1.024 3 L CA -0.887 53.975 54.840 0.037 0.000 0.826 3 L CB 1.246 43.324 42.059 0.031 0.000 1.211 3 L HN 0.083 nan 8.230 nan 0.000 0.422 4 R N 3.964 124.514 120.500 0.084 0.000 2.298 4 R HA 0.173 4.513 4.340 -0.000 0.000 0.310 4 R C -1.639 174.735 176.300 0.123 0.000 1.068 4 R CA -1.597 54.580 56.100 0.128 0.000 0.957 4 R CB 0.773 31.201 30.300 0.215 0.000 1.003 4 R HN 0.319 nan 8.270 nan 0.000 0.454 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 0.572 177.868 177.300 -0.006 0.000 1.153 5 P CA 1.366 64.486 63.100 0.034 0.000 0.858 5 P CB 0.230 31.944 31.700 0.023 0.000 0.789 6 L N -3.966 117.246 121.223 -0.018 0.000 2.611 6 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 6 L C 1.017 177.526 176.870 -0.601 0.000 1.137 6 L CA 0.325 55.008 54.840 -0.262 0.000 0.901 6 L CB -0.235 41.638 42.059 -0.309 0.000 1.098 6 L HN -0.019 nan 8.230 nan 0.000 0.456 7 F N -1.028 118.922 119.950 -0.000 0.000 1.901 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.224 7 F C 2.075 177.875 175.800 -0.000 0.000 1.236 7 F CA -0.273 57.727 58.000 -0.000 0.000 1.304 7 F CB -0.060 38.940 39.000 -0.000 0.000 1.866 7 F HN -0.291 nan 8.300 nan 0.000 0.262 8 E N 1.084 121.417 120.200 0.222 0.000 2.058 8 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 8 E C 1.745 178.385 176.600 0.066 0.000 0.997 8 E CA 1.322 57.789 56.400 0.112 0.000 0.801 8 E CB -0.163 29.586 29.700 0.083 0.000 0.746 8 E HN 0.052 nan 8.360 nan 0.000 0.450 9 K N 0.433 120.867 120.400 0.056 0.000 2.360 9 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 9 K C 0.822 177.425 176.600 0.005 0.000 1.046 9 K CA 0.871 57.173 56.287 0.025 0.000 0.945 9 K CB 0.124 32.636 32.500 0.019 0.000 0.750 9 K HN 0.139 nan 8.250 nan 0.000 0.464 10 K N -0.066 120.331 120.400 -0.004 0.000 2.506 10 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 10 K C -0.332 176.261 176.600 -0.013 0.000 1.045 10 K CA -0.054 56.216 56.287 -0.028 0.000 1.074 10 K CB 0.743 33.197 32.500 -0.076 0.000 0.842 10 K HN -0.141 nan 8.250 nan 0.000 0.514 11 S N 1.080 116.790 115.700 0.015 0.000 3.641 11 S HA -0.158 4.312 4.470 -0.000 0.000 0.346 11 S C -0.173 174.448 174.600 0.035 0.000 1.074 11 S CA 0.626 58.842 58.200 0.026 0.000 1.026 11 S CB -1.421 61.787 63.200 0.013 0.000 0.908 11 S HN 0.340 nan 8.310 nan 0.000 0.479 12 L N 0.472 121.729 121.223 0.057 0.000 2.362 12 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 12 L C 0.699 177.708 176.870 0.231 0.000 1.002 12 L CA -0.781 54.110 54.840 0.085 0.000 0.818 12 L CB 1.552 43.601 42.059 -0.017 0.000 1.298 12 L HN 0.192 nan 8.230 nan 0.000 0.420 13 E N 0.597 120.924 120.200 0.211 0.000 2.664 13 E HA 0.768 5.118 4.350 -0.000 0.000 0.245 13 E C -0.447 176.299 176.600 0.243 0.000 1.016 13 E CA -1.031 55.488 56.400 0.199 0.000 0.963 13 E CB 1.727 31.479 29.700 0.087 0.000 1.360 13 E HN 0.661 nan 8.360 nan 0.000 0.472 14 G N 0.087 108.887 108.800 -0.001 0.000 2.760 14 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 14 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 14 G C -1.003 173.897 174.900 -0.001 0.000 1.427 14 G CA -0.616 44.483 45.100 -0.001 0.000 1.109 14 G HN 0.166 nan 8.290 nan 0.000 0.553 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 30.300 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535