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 1zlc_5_A DATA FIRST_RESID 1 DATA SEQUENCE RDPccSNPVc TVHNPQIc 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 R HA 0.000 4.342 4.340 0.003 0.000 0.208 1 R C 0.000 176.302 176.300 0.004 0.000 0.893 1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1 R CB 0.000 30.302 30.300 0.003 0.000 0.687 2 D N 1.873 122.275 120.400 0.005 0.000 2.362 2 D HA 0.087 4.731 4.640 0.006 0.000 0.238 2 D C 0.348 176.652 176.300 0.007 0.000 1.212 2 D CA -1.019 52.985 54.000 0.006 0.000 0.902 2 D CB 1.223 42.028 40.800 0.008 0.000 1.180 2 D HN 0.190 8.562 8.370 0.004 0.000 0.445 3 P HA 0.068 4.492 4.420 0.007 0.000 0.218 3 P C 0.510 177.816 177.300 0.010 0.000 1.151 3 P CA 1.140 64.245 63.100 0.008 0.000 0.850 3 P CB 0.650 32.354 31.700 0.008 0.000 0.801 4 c N -1.767 116.841 118.600 0.014 0.000 2.430 4 c HA -0.105 4.474 4.570 0.016 0.000 0.288 4 c C 1.453 175.553 174.090 0.017 0.000 1.448 4 c CA 2.498 58.838 56.329 0.018 0.000 1.784 4 c CB -2.662 39.864 42.510 0.028 0.000 1.776 4 c HN 0.319 8.558 8.230 0.014 0.000 0.547 5 c N -2.914 115.693 118.600 0.013 0.000 2.467 5 c HA -0.093 4.484 4.570 0.012 0.000 0.279 5 c C 1.797 175.893 174.090 0.009 0.000 1.347 5 c CA 1.556 57.891 56.329 0.011 0.000 1.748 5 c CB -0.979 41.535 42.510 0.008 0.000 1.977 5 c HN 0.004 8.162 8.230 0.011 0.079 0.501 6 S N -0.515 115.190 115.700 0.008 0.000 2.423 6 S HA -0.114 4.360 4.470 0.006 0.000 0.231 6 S C -0.444 174.160 174.600 0.007 0.000 1.014 6 S CA 2.090 60.294 58.200 0.006 0.000 0.965 6 S CB 0.463 63.666 63.200 0.005 0.000 0.785 6 S HN -0.274 7.931 8.310 0.008 0.110 0.495 7 N N 1.086 119.791 118.700 0.008 0.000 2.426 7 N HA 0.377 5.121 4.740 0.007 0.000 0.275 7 N C -1.921 173.596 175.510 0.011 0.000 1.019 7 N CA -2.399 50.656 53.050 0.009 0.000 0.941 7 N CB 0.683 39.175 38.487 0.008 0.000 1.123 7 N HN -0.814 7.545 8.380 0.010 0.027 0.486 8 P HA -0.006 4.421 4.420 0.012 0.000 0.237 8 P C -0.544 176.765 177.300 0.015 0.000 1.178 8 P CA 1.183 64.290 63.100 0.012 0.000 0.766 8 P CB 0.226 31.931 31.700 0.009 0.000 0.876 9 V N -0.106 119.816 119.914 0.014 0.000 2.300 9 V HA -0.147 3.983 4.120 0.016 0.000 0.241 9 V C 2.589 178.700 176.094 0.029 0.000 1.034 9 V CA 1.886 64.196 62.300 0.016 0.000 1.021 9 V CB -0.686 31.141 31.823 0.007 0.000 0.662 9 V HN -0.349 7.772 8.190 0.012 0.076 0.458 10 c N 0.258 118.875 118.600 0.028 0.000 2.425 10 c HA -0.303 4.301 4.570 0.057 0.000 0.277 10 c C 1.795 175.922 174.090 0.061 0.000 1.280 10 c CA 2.965 59.322 56.329 0.047 0.000 1.744 10 c CB -1.782 40.748 42.510 0.034 0.000 1.989 10 c HN 0.014 8.256 8.230 0.020 0.000 0.491 11 T N 0.168 114.745 114.554 0.039 0.000 2.714 11 T HA -0.377 3.990 4.350 0.027 0.000 0.268 11 T C 1.749 176.471 174.700 0.035 0.000 1.036 11 T CA 4.616 66.734 62.100 0.031 0.000 1.148 11 T CB -0.008 68.871 68.868 0.019 0.000 0.856 11 T HN -0.402 7.842 8.240 0.030 0.014 0.462 12 V N 1.191 121.133 119.914 0.047 0.000 2.261 12 V HA -0.352 3.785 4.120 0.028 0.000 0.246 12 V C 1.235 177.368 176.094 0.064 0.000 1.047 12 V CA 3.392 65.722 62.300 0.050 0.000 1.015 12 V CB -0.096 31.762 31.823 0.059 0.000 0.642 12 V HN -0.606 7.597 8.190 0.047 0.016 0.446 13 H N -2.079 116.991 119.070 -0.000 0.000 2.556 13 H HA 0.020 4.576 4.556 -0.000 0.000 0.268 13 H C -0.316 175.012 175.328 -0.000 0.000 0.996 13 H CA 0.892 56.940 56.048 -0.000 0.000 1.157 13 H CB 0.388 30.150 29.762 -0.000 0.000 1.355 13 H HN -0.587 7.802 8.280 0.183 0.000 0.597 14 N N -1.325 117.398 118.700 0.037 0.000 2.813 14 N HA 0.315 5.044 4.740 -0.017 0.000 0.282 14 N C -2.379 173.125 175.510 -0.011 0.000 1.748 14 N CA -1.858 51.197 53.050 0.008 0.000 0.860 14 N CB 1.168 39.677 38.487 0.037 0.000 1.204 14 N HN -0.494 7.697 8.380 0.055 0.222 0.490 15 P HA 0.444 4.855 4.420 -0.016 0.000 0.256 15 P C -0.792 176.493 177.300 -0.025 0.000 1.384 15 P CA 0.395 63.478 63.100 -0.028 0.000 0.879 15 P CB -0.037 31.640 31.700 -0.040 0.000 1.403 16 Q N -1.046 118.740 119.800 -0.023 0.000 2.373 16 Q HA -0.054 4.274 4.340 -0.019 0.000 0.210 16 Q C 0.289 176.284 176.000 -0.009 0.000 0.913 16 Q CA 0.732 56.525 55.803 -0.018 0.000 0.911 16 Q CB 0.115 28.841 28.738 -0.020 0.000 1.040 16 Q HN 0.332 8.486 8.270 -0.023 0.103 0.521 17 I N -4.012 116.555 120.570 -0.005 0.000 4.032 17 I HA 0.193 4.362 4.170 -0.002 0.000 0.313 17 I C 0.368 176.484 176.117 -0.000 0.000 1.272 17 I CA -0.868 60.432 61.300 -0.001 0.000 1.307 17 I CB 0.672 38.674 38.000 0.002 0.000 1.155 17 I HN -0.531 7.676 8.210 -0.005 0.000 0.431 18 c N 0.000 118.600 118.600 -0.000 0.000 0.000 18 c HA 0.000 4.571 4.570 0.002 0.000 0.000 18 c CA 0.000 56.330 56.329 0.001 0.000 0.000 18 c CB 0.000 42.513 42.510 0.005 0.000 0.000 18 c HN 0.000 8.229 8.230 -0.001 0.000 0.000