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 3pe4_1_D DATA FIRST_RESID 13 DATA SEQUENCE YPGGSTPVSS ANMM 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 13 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 13 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 13 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 13 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 14 P HA 0.320 nan 4.420 nan 0.000 0.263 14 P C 0.823 178.141 177.300 0.029 0.000 1.195 14 P CA 2.156 65.273 63.100 0.028 0.000 0.762 14 P CB 0.763 32.499 31.700 0.062 0.000 0.799 15 G N 1.787 110.541 108.800 -0.077 0.000 2.175 15 G HA2 -0.061 3.899 3.960 0.001 0.000 0.244 15 G HA3 -0.061 3.899 3.960 0.001 0.000 0.244 15 G C 0.420 175.193 174.900 -0.212 0.000 0.982 15 G CA -0.150 44.913 45.100 -0.062 0.000 0.641 15 G HN 0.933 nan 8.290 nan 0.000 0.527 16 G N -0.996 107.432 108.800 -0.620 0.000 3.039 16 G HA2 0.886 4.846 3.960 0.001 0.000 0.202 16 G HA3 0.886 4.846 3.960 0.001 0.000 0.202 16 G C -0.388 174.065 174.900 -0.746 0.000 1.151 16 G CA 0.755 45.316 45.100 -0.898 0.000 0.836 16 G HN 1.831 nan 8.290 nan 0.000 0.598 17 S N -1.345 113.931 115.700 -0.707 0.000 2.536 17 S HA 0.690 5.161 4.470 0.001 0.000 0.271 17 S C -1.304 173.233 174.600 -0.106 0.000 1.134 17 S CA -0.482 57.536 58.200 -0.302 0.000 0.897 17 S CB 1.963 65.074 63.200 -0.148 0.000 1.094 17 S HN 0.630 nan 8.310 nan 0.000 0.473 18 T N 4.220 118.763 114.554 -0.018 0.000 2.912 18 T HA 0.549 4.899 4.350 0.001 0.000 0.326 18 T C -2.513 172.207 174.700 0.033 0.000 1.080 18 T CA -0.837 61.307 62.100 0.074 0.000 1.000 18 T CB 0.904 69.841 68.868 0.115 0.000 1.008 18 T HN 0.674 nan 8.240 nan 0.000 0.473 19 P HA 0.484 nan 4.420 nan 0.000 0.275 19 P C -0.607 176.704 177.300 0.019 0.000 1.228 19 P CA -0.402 62.708 63.100 0.017 0.000 0.786 19 P CB 0.959 32.669 31.700 0.017 0.000 0.927 20 V N -1.548 118.373 119.914 0.012 0.000 3.160 20 V HA 0.593 4.713 4.120 0.001 0.000 0.310 20 V C 0.000 176.099 176.094 0.008 0.000 1.181 20 V CA -1.108 61.200 62.300 0.012 0.000 1.047 20 V CB 1.394 33.224 31.823 0.011 0.000 1.068 20 V HN 0.630 nan 8.190 nan 0.000 0.441 21 S N 1.498 117.202 115.700 0.008 0.000 2.549 21 S HA 0.664 5.134 4.470 0.001 0.000 0.279 21 S C 0.081 174.684 174.600 0.004 0.000 1.321 21 S CA 0.457 58.661 58.200 0.006 0.000 1.054 21 S CB -0.138 63.065 63.200 0.005 0.000 0.899 21 S HN 2.129 nan 8.310 nan 0.000 0.497 22 S N 3.175 118.877 115.700 0.003 0.000 2.625 22 S HA 0.795 5.266 4.470 0.001 0.000 0.271 22 S C -0.503 174.097 174.600 0.001 0.000 1.161 22 S CA -0.655 57.546 58.200 0.002 0.000 0.820 22 S CB 0.957 64.158 63.200 0.001 0.000 1.137 22 S HN 1.151 nan 8.310 nan 0.000 0.470 23 A N 2.001 124.822 122.820 0.001 0.000 2.407 23 A HA 0.543 4.864 4.320 0.001 0.000 0.248 23 A C 0.551 178.135 177.584 0.000 0.000 1.082 23 A CA -0.526 51.511 52.037 0.001 0.000 0.785 23 A CB -0.444 18.556 19.000 0.000 0.000 1.020 23 A HN 0.967 nan 8.150 nan 0.000 0.489 24 N N 2.017 120.717 118.700 0.000 0.000 2.467 24 N HA 0.210 4.950 4.740 0.001 0.000 0.262 24 N C -0.175 175.335 175.510 -0.001 0.000 1.234 24 N CA -0.322 52.727 53.050 -0.000 0.000 0.952 24 N CB 0.175 38.662 38.487 -0.000 0.000 1.158 24 N HN 0.506 nan 8.380 nan 0.000 0.463 25 M N 0.384 119.983 119.600 -0.001 0.000 2.245 25 M HA 0.205 4.686 4.480 0.001 0.000 0.330 25 M C 0.450 176.750 176.300 -0.001 0.000 1.098 25 M CA 0.145 55.445 55.300 -0.001 0.000 1.172 25 M CB 0.067 32.667 32.600 -0.001 0.000 1.467 25 M HN 0.887 nan 8.290 nan 0.000 0.454 26 M N 0.000 119.600 119.600 -0.001 0.000 2.572 26 M HA 0.000 4.481 4.480 0.001 0.000 0.227 26 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 26 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 26 M HN 0.000 nan 8.290 nan 0.000 0.411