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 2a0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLER 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 1.152 109.961 108.800 0.014 0.000 2.175 2 G HA2 -0.207 3.753 3.960 0.000 0.000 0.265 2 G HA3 -0.207 3.753 3.960 0.000 0.000 0.265 2 G C -0.317 174.597 174.900 0.022 0.000 0.979 2 G CA 0.808 45.917 45.100 0.015 0.000 0.663 2 G HN 1.380 nan 8.290 nan 0.000 0.533 3 L N 0.634 121.874 121.223 0.029 0.000 2.316 3 L HA 0.497 4.837 4.340 0.000 0.000 0.280 3 L C 0.739 177.642 176.870 0.056 0.000 1.006 3 L CA -0.946 53.919 54.840 0.041 0.000 0.836 3 L CB 1.318 43.396 42.059 0.031 0.000 1.221 3 L HN 0.086 nan 8.230 nan 0.000 0.418 4 R N 3.648 124.202 120.500 0.090 0.000 2.340 4 R HA 0.198 4.538 4.340 0.000 0.000 0.300 4 R C -1.654 174.708 176.300 0.103 0.000 1.069 4 R CA -1.579 54.595 56.100 0.123 0.000 0.984 4 R CB 0.693 31.128 30.300 0.224 0.000 1.003 4 R HN 0.290 nan 8.270 nan 0.000 0.459 5 P HA -0.165 nan 4.420 nan 0.000 0.216 5 P C 0.549 177.826 177.300 -0.038 0.000 1.150 5 P CA 1.368 64.476 63.100 0.013 0.000 0.843 5 P CB 0.226 31.931 31.700 0.007 0.000 0.787 6 L N -4.197 116.983 121.223 -0.071 0.000 2.592 6 L HA 0.155 4.495 4.340 0.000 0.000 0.227 6 L C 1.108 177.562 176.870 -0.694 0.000 1.127 6 L CA 0.305 54.942 54.840 -0.339 0.000 0.884 6 L CB -0.197 41.624 42.059 -0.397 0.000 1.065 6 L HN -0.038 nan 8.230 nan 0.000 0.457 7 F N -0.759 119.191 119.950 -0.000 0.000 1.939 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.225 7 F C 2.104 177.904 175.800 -0.000 0.000 1.213 7 F CA -0.251 57.749 58.000 -0.000 0.000 1.303 7 F CB -0.173 38.827 39.000 -0.000 0.000 1.808 7 F HN -0.292 nan 8.300 nan 0.000 0.329 8 E N 0.992 121.318 120.200 0.210 0.000 2.118 8 E HA -0.150 4.200 4.350 0.000 0.000 0.195 8 E C 1.747 178.382 176.600 0.060 0.000 0.992 8 E CA 1.250 57.715 56.400 0.108 0.000 0.804 8 E CB -0.176 29.573 29.700 0.081 0.000 0.741 8 E HN 0.083 nan 8.360 nan 0.000 0.458 9 K N 0.316 120.743 120.400 0.046 0.000 2.362 9 K HA -0.032 4.288 4.320 0.000 0.000 0.200 9 K C 1.046 177.645 176.600 -0.002 0.000 1.046 9 K CA 0.815 57.112 56.287 0.017 0.000 0.952 9 K CB 0.140 32.646 32.500 0.009 0.000 0.753 9 K HN 0.108 nan 8.250 nan 0.000 0.466 10 K N -0.074 120.318 120.400 -0.014 0.000 2.387 10 K HA 0.140 4.460 4.320 0.000 0.000 0.203 10 K C -0.226 176.366 176.600 -0.014 0.000 1.030 10 K CA -0.038 56.228 56.287 -0.034 0.000 1.099 10 K CB 0.698 33.147 32.500 -0.086 0.000 0.863 10 K HN -0.160 nan 8.250 nan 0.000 0.529 11 S N 1.080 116.789 115.700 0.015 0.000 3.682 11 S HA -0.141 4.329 4.470 0.000 0.000 0.354 11 S C -0.551 174.072 174.600 0.039 0.000 1.034 11 S CA 0.459 58.676 58.200 0.029 0.000 1.084 11 S CB -0.818 62.392 63.200 0.016 0.000 0.903 11 S HN 0.147 nan 8.310 nan 0.000 0.470 12 L N 1.070 122.330 121.223 0.063 0.000 2.346 12 L HA 0.636 4.976 4.340 0.000 0.000 0.274 12 L C 0.704 177.730 176.870 0.260 0.000 1.007 12 L CA -0.172 54.728 54.840 0.100 0.000 0.818 12 L CB 1.356 43.409 42.059 -0.010 0.000 1.284 12 L HN 0.231 nan 8.230 nan 0.000 0.424 13 E N 1.042 121.382 120.200 0.233 0.000 2.664 13 E HA 0.807 5.157 4.350 0.000 0.000 0.245 13 E C -0.720 176.013 176.600 0.222 0.000 1.016 13 E CA -0.946 55.572 56.400 0.196 0.000 0.963 13 E CB 1.062 30.812 29.700 0.083 0.000 1.360 13 E HN 0.381 nan 8.360 nan 0.000 0.472 14 R N 0.000 120.498 120.500 -0.003 0.000 2.786 14 R HA 0.000 4.340 4.340 0.000 0.000 0.208 14 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 14 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 14 R HN 0.000 nan 8.270 nan 0.000 0.535