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 3fur_1_H DATA FIRST_RESID 1 DATA SEQUENCE TSHKLVQLLT TT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.424 174.700 -0.461 0.000 1.109 1 T CA 0.000 61.817 62.100 -0.471 0.000 1.349 1 T CB 0.000 68.643 68.868 -0.375 0.000 0.612 2 S N 1.805 117.362 115.700 -0.238 0.000 3.425 2 S HA -0.237 4.232 4.470 -0.001 0.000 0.377 2 S C 0.712 175.245 174.600 -0.111 0.000 0.989 2 S CA 1.123 59.247 58.200 -0.126 0.000 1.183 2 S CB -1.679 61.470 63.200 -0.086 0.000 0.908 2 S HN 0.795 nan 8.310 nan 0.000 0.472 3 H N 0.556 119.626 119.070 -0.000 0.000 2.387 3 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 3 H C 2.180 177.508 175.328 -0.000 0.000 1.099 3 H CA 1.768 57.816 56.048 -0.000 0.000 1.315 3 H CB 0.097 29.859 29.762 -0.000 0.000 1.380 3 H HN 0.432 nan 8.280 nan 0.000 0.513 4 K N 0.206 120.675 120.400 0.116 0.000 2.137 4 K HA -0.010 4.310 4.320 -0.001 0.000 0.202 4 K C 2.127 178.750 176.600 0.038 0.000 1.052 4 K CA 0.472 56.799 56.287 0.067 0.000 0.961 4 K CB 0.058 32.588 32.500 0.050 0.000 0.741 4 K HN 0.242 nan 8.250 nan 0.000 0.452 5 L N 1.265 122.503 121.223 0.024 0.000 2.017 5 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 5 L C 2.617 179.494 176.870 0.013 0.000 1.073 5 L CA 1.235 56.082 54.840 0.011 0.000 0.745 5 L CB -0.730 41.328 42.059 -0.001 0.000 0.894 5 L HN 0.085 nan 8.230 nan 0.000 0.432 6 V N -2.070 117.853 119.914 0.015 0.000 2.407 6 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 6 V C 2.216 178.326 176.094 0.027 0.000 1.055 6 V CA 1.918 64.229 62.300 0.018 0.000 1.049 6 V CB -0.599 31.234 31.823 0.016 0.000 0.662 6 V HN 0.570 nan 8.190 nan 0.000 0.455 7 Q N -0.248 119.575 119.800 0.039 0.000 2.084 7 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 7 Q C 2.238 178.251 176.000 0.021 0.000 0.978 7 Q CA 2.312 58.134 55.803 0.033 0.000 0.844 7 Q CB -0.202 28.559 28.738 0.038 0.000 0.898 7 Q HN 0.765 nan 8.270 nan 0.000 0.426 8 L N 0.166 121.400 121.223 0.018 0.000 2.056 8 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 8 L C 2.351 179.227 176.870 0.010 0.000 1.078 8 L CA 0.776 55.623 54.840 0.012 0.000 0.749 8 L CB -0.324 41.742 42.059 0.011 0.000 0.901 8 L HN 0.304 nan 8.230 nan 0.000 0.433 9 L N -0.425 120.804 121.223 0.010 0.000 2.201 9 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 9 L C 2.248 179.123 176.870 0.007 0.000 1.105 9 L CA 1.649 56.493 54.840 0.007 0.000 0.775 9 L CB -0.499 41.563 42.059 0.005 0.000 0.913 9 L HN 0.467 nan 8.230 nan 0.000 0.440 10 T N -5.714 108.846 114.554 0.010 0.000 3.044 10 T HA 0.066 4.415 4.350 -0.001 0.000 0.260 10 T C 0.800 175.505 174.700 0.009 0.000 1.019 10 T CA 0.068 62.174 62.100 0.009 0.000 0.921 10 T CB -0.376 68.499 68.868 0.012 0.000 1.053 10 T HN 0.233 nan 8.240 nan 0.000 0.533 11 T N 1.999 116.559 114.554 0.009 0.000 2.913 11 T HA 0.520 4.870 4.350 -0.001 0.000 0.297 11 T C 0.335 175.038 174.700 0.005 0.000 1.029 11 T CA -0.231 61.873 62.100 0.007 0.000 1.104 11 T CB 1.171 70.043 68.868 0.007 0.000 0.964 11 T HN 0.460 nan 8.240 nan 0.000 0.532 12 T N 0.000 114.557 114.554 0.004 0.000 3.816 12 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 12 T CA 0.000 62.102 62.100 0.004 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 12 T HN 0.000 nan 8.240 nan 0.000 0.658