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 1eba_1_D DATA FIRST_RESID 3 DATA SEQUENCE TXScHFGPLT WVcKPQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.672 174.700 -0.046 0.000 1.109 3 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 3 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 6 c N 2.850 121.469 118.600 0.031 0.000 2.396 6 c HA 1.011 5.582 4.570 0.003 0.000 0.359 6 c C 0.594 174.911 174.090 0.378 0.000 1.307 6 c CA -0.081 56.349 56.329 0.167 0.000 2.392 6 c CB -0.141 42.288 42.510 -0.134 0.000 2.245 6 c HN 1.150 nan 8.230 nan 0.000 0.615 7 H N -2.543 116.734 119.070 0.345 0.000 2.904 7 H HA 0.545 5.102 4.556 0.002 0.000 0.290 7 H C -1.214 174.299 175.328 0.308 0.000 1.437 7 H CA -0.948 55.239 56.048 0.231 0.000 1.147 7 H CB 0.008 29.810 29.762 0.067 0.000 1.824 7 H HN 0.297 nan 8.280 nan 0.000 0.505 8 F N 0.457 120.390 119.950 -0.028 0.000 2.266 8 F HA 0.699 5.227 4.527 0.002 0.000 0.287 8 F C 1.459 177.073 175.800 -0.309 0.000 1.255 8 F CA 0.754 58.579 58.000 -0.291 0.000 1.201 8 F CB 0.490 39.338 39.000 -0.254 0.000 1.450 8 F HN 0.989 nan 8.300 nan 0.000 0.510 9 G N -0.955 107.838 108.800 -0.011 0.000 2.316 9 G HA2 0.355 4.317 3.960 0.003 0.000 0.296 9 G HA3 0.355 4.317 3.960 0.003 0.000 0.296 9 G C -2.535 172.315 174.900 -0.083 0.000 1.399 9 G CA -0.772 44.287 45.100 -0.068 0.000 0.833 9 G HN 0.306 nan 8.290 nan 0.000 0.565 10 P HA -0.127 nan 4.420 nan 0.000 0.210 10 P C 2.022 179.271 177.300 -0.085 0.000 1.151 10 P CA 1.547 64.611 63.100 -0.061 0.000 0.949 10 P CB 0.074 31.753 31.700 -0.035 0.000 0.786 11 L N -3.429 117.752 121.223 -0.071 0.000 2.071 11 L HA 0.094 4.436 4.340 0.003 0.000 0.201 11 L C 1.543 178.349 176.870 -0.106 0.000 1.076 11 L CA 1.189 55.985 54.840 -0.074 0.000 0.755 11 L CB -0.783 41.252 42.059 -0.040 0.000 0.915 11 L HN 0.173 nan 8.230 nan 0.000 0.445 12 T N -3.003 111.498 114.554 -0.088 0.000 2.648 12 T HA 0.228 4.580 4.350 0.003 0.000 0.304 12 T C -2.042 172.643 174.700 -0.024 0.000 1.312 12 T CA -0.799 61.237 62.100 -0.108 0.000 1.023 12 T CB 0.211 69.067 68.868 -0.019 0.000 1.612 12 T HN 0.116 nan 8.240 nan 0.000 0.487 13 W N 1.303 122.617 121.300 0.024 0.000 2.484 13 W HA 0.352 5.012 4.660 0.001 0.000 0.337 13 W C -0.117 176.388 176.519 -0.024 0.000 1.214 13 W CA -0.297 57.072 57.345 0.039 0.000 1.296 13 W CB 0.230 29.727 29.460 0.062 0.000 1.174 13 W HN 0.321 nan 8.180 nan 0.000 0.564 14 V N 4.553 124.615 119.914 0.247 0.000 2.409 14 V HA 0.351 4.472 4.120 0.003 0.000 0.291 14 V C -0.433 175.812 176.094 0.253 0.000 1.020 14 V CA -1.029 61.328 62.300 0.095 0.000 0.848 14 V CB 1.262 32.937 31.823 -0.246 0.000 0.990 14 V HN 0.564 nan 8.190 nan 0.000 0.430 15 c N 6.246 124.957 118.600 0.184 0.000 2.455 15 c HA 0.510 5.082 4.570 0.003 0.000 0.321 15 c C 0.273 174.419 174.090 0.094 0.000 1.102 15 c CA -1.541 54.870 56.329 0.136 0.000 1.413 15 c CB 0.451 42.986 42.510 0.042 0.000 1.952 15 c HN 0.871 nan 8.230 nan 0.000 0.428 16 K N 2.357 122.814 120.400 0.095 0.000 2.126 16 K HA 0.447 4.769 4.320 0.003 0.000 0.257 16 K C -2.669 173.943 176.600 0.021 0.000 1.007 16 K CA -1.377 54.941 56.287 0.052 0.000 0.928 16 K CB 0.121 32.645 32.500 0.039 0.000 1.013 16 K HN 0.338 nan 8.250 nan 0.000 0.473 17 P HA 0.035 nan 4.420 nan 0.000 0.269 17 P C -0.402 176.893 177.300 -0.008 0.000 1.252 17 P CA 0.085 63.184 63.100 -0.001 0.000 0.780 17 P CB 0.714 32.414 31.700 0.000 0.000 0.829 18 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 18 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 18 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 18 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 18 Q HN 0.000 nan 8.270 nan 0.000 0.481