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 1c4u_1_1 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 0.000 174.996 174.990 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 27.743 27.740 0.006 0.000 2.134 2 G N 1.487 110.293 108.800 0.010 0.000 2.189 2 G HA2 -0.206 3.756 3.960 0.004 0.000 0.267 2 G HA3 -0.206 3.756 3.960 0.004 0.000 0.267 2 G C -0.271 174.638 174.900 0.015 0.000 0.975 2 G CA 0.770 45.875 45.100 0.008 0.000 0.644 2 G HN 1.412 nan 8.290 nan 0.000 0.537 3 L N 0.713 121.950 121.223 0.023 0.000 2.294 3 L HA 0.484 4.826 4.340 0.004 0.000 0.283 3 L C 0.786 177.687 176.870 0.051 0.000 1.015 3 L CA -0.881 53.980 54.840 0.035 0.000 0.831 3 L CB 1.367 43.443 42.059 0.029 0.000 1.217 3 L HN 0.054 nan 8.230 nan 0.000 0.420 4 R N 4.085 124.632 120.500 0.078 0.000 2.296 4 R HA 0.131 4.473 4.340 0.004 0.000 0.323 4 R C -1.509 174.865 176.300 0.123 0.000 1.067 4 R CA -1.508 54.666 56.100 0.122 0.000 0.946 4 R CB 0.784 31.198 30.300 0.191 0.000 0.991 4 R HN 0.318 nan 8.270 nan 0.000 0.448 5 P HA -0.215 nan 4.420 nan 0.000 0.216 5 P C 0.631 177.938 177.300 0.012 0.000 1.154 5 P CA 1.447 64.572 63.100 0.040 0.000 0.865 5 P CB 0.203 31.920 31.700 0.028 0.000 0.789 6 L N -4.385 116.847 121.223 0.014 0.000 2.418 6 L HA 0.035 4.377 4.340 0.004 0.000 0.218 6 L C 1.639 178.265 176.870 -0.407 0.000 1.125 6 L CA 0.713 55.431 54.840 -0.203 0.000 0.835 6 L CB -0.322 41.569 42.059 -0.280 0.000 0.953 6 L HN -0.043 nan 8.230 nan 0.000 0.454 7 F N -0.306 119.644 119.950 -0.000 0.000 2.432 7 F HA 0.105 4.632 4.527 -0.000 0.000 0.247 7 F C 2.336 178.136 175.800 -0.000 0.000 0.972 7 F CA -0.094 57.906 58.000 -0.000 0.000 1.083 7 F CB -0.433 38.567 39.000 -0.000 0.000 1.285 7 F HN -0.292 nan 8.300 nan 0.000 0.693 8 E N 0.987 121.321 120.200 0.224 0.000 2.070 8 E HA -0.182 4.170 4.350 0.004 0.000 0.197 8 E C 1.875 178.515 176.600 0.067 0.000 1.004 8 E CA 1.480 57.947 56.400 0.112 0.000 0.805 8 E CB -0.192 29.559 29.700 0.085 0.000 0.744 8 E HN 0.090 nan 8.360 nan 0.000 0.451 9 K N 0.497 120.932 120.400 0.058 0.000 2.281 9 K HA -0.135 4.188 4.320 0.004 0.000 0.203 9 K C 1.217 177.824 176.600 0.012 0.000 1.046 9 K CA 1.142 57.446 56.287 0.029 0.000 0.938 9 K CB -0.042 32.472 32.500 0.022 0.000 0.737 9 K HN 0.151 nan 8.250 nan 0.000 0.458 10 K N -0.133 120.270 120.400 0.005 0.000 2.387 10 K HA 0.115 4.438 4.320 0.004 0.000 0.203 10 K C 0.107 176.705 176.600 -0.003 0.000 1.030 10 K CA -0.044 56.233 56.287 -0.017 0.000 1.099 10 K CB 0.689 33.154 32.500 -0.059 0.000 0.863 10 K HN -0.100 nan 8.250 nan 0.000 0.529 11 S N 0.910 116.624 115.700 0.023 0.000 3.635 11 S HA -0.137 4.335 4.470 0.004 0.000 0.328 11 S C -0.203 174.422 174.600 0.041 0.000 1.135 11 S CA 0.312 58.531 58.200 0.032 0.000 0.942 11 S CB -1.121 62.090 63.200 0.018 0.000 0.930 11 S HN 0.285 nan 8.310 nan 0.000 0.512 12 L N 1.196 122.454 121.223 0.058 0.000 2.334 12 L HA 0.588 4.930 4.340 0.004 0.000 0.273 12 L C 0.754 177.761 176.870 0.228 0.000 1.013 12 L CA -0.794 54.094 54.840 0.081 0.000 0.816 12 L CB 1.391 43.430 42.059 -0.033 0.000 1.278 12 L HN 0.266 nan 8.230 nan 0.000 0.431 13 E N 1.403 121.733 120.200 0.218 0.000 2.504 13 E HA 0.331 4.683 4.350 0.004 0.000 0.253 13 E C -0.030 176.736 176.600 0.278 0.000 1.151 13 E CA -1.000 55.528 56.400 0.213 0.000 0.972 13 E CB 1.907 31.668 29.700 0.102 0.000 1.247 13 E HN 0.463 nan 8.360 nan 0.000 0.519 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