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 3jqo_1_R DATA FIRST_RESID 18 DATA SEQUENCE GHKPPPEPDW SNTVPVNKTI PVDT 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 18 G C 0.000 174.892 174.900 -0.013 0.000 0.946 18 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 19 H N 1.008 120.079 119.070 0.002 0.000 3.157 19 H HA 0.176 4.732 4.556 0.000 0.000 0.299 19 H C 0.842 176.171 175.328 0.003 0.000 0.961 19 H CA 0.634 56.684 56.048 0.002 0.000 1.428 19 H CB 0.543 30.307 29.762 0.002 0.000 1.459 19 H HN 0.644 nan 8.280 nan 0.000 0.566 20 K N 5.100 125.577 120.400 0.127 0.000 2.183 20 K HA 0.436 4.756 4.320 0.000 0.000 0.274 20 K C -2.393 174.236 176.600 0.048 0.000 1.009 20 K CA -1.730 54.598 56.287 0.068 0.000 0.888 20 K CB 0.900 33.427 32.500 0.045 0.000 1.078 20 K HN 0.269 nan 8.250 nan 0.000 0.459 21 P HA 0.260 nan 4.420 nan 0.000 0.276 21 P C -2.406 174.901 177.300 0.012 0.000 1.252 21 P CA -1.147 61.967 63.100 0.023 0.000 0.802 21 P CB -0.324 31.392 31.700 0.026 0.000 1.035 22 P HA 0.237 nan 4.420 nan 0.000 0.271 22 P C -2.381 174.918 177.300 -0.001 0.000 1.233 22 P CA -0.920 62.178 63.100 -0.003 0.000 0.789 22 P CB -1.235 30.461 31.700 -0.007 0.000 0.951 23 P HA 0.136 nan 4.420 nan 0.000 0.268 23 P C -0.117 177.174 177.300 -0.015 0.000 1.208 23 P CA 0.405 63.497 63.100 -0.013 0.000 0.777 23 P CB 0.380 32.065 31.700 -0.025 0.000 0.875 24 E N 1.849 122.042 120.200 -0.012 0.000 2.212 24 E HA 0.370 4.720 4.350 0.000 0.000 0.270 24 E C -1.941 174.622 176.600 -0.062 0.000 0.956 24 E CA -1.733 54.663 56.400 -0.007 0.000 0.825 24 E CB 0.314 30.038 29.700 0.039 0.000 1.167 24 E HN 0.403 nan 8.360 nan 0.000 0.400 25 P HA 0.127 nan 4.420 nan 0.000 0.272 25 P C -0.560 176.568 177.300 -0.287 0.000 1.230 25 P CA -0.241 62.665 63.100 -0.323 0.000 0.788 25 P CB 0.641 31.927 31.700 -0.690 0.000 0.949 26 D N 0.581 120.824 120.400 -0.263 0.000 2.280 26 D HA 0.121 4.761 4.640 0.000 0.000 0.236 26 D C -0.224 175.983 176.300 -0.155 0.000 1.082 26 D CA -0.454 53.472 54.000 -0.123 0.000 0.834 26 D CB 0.317 41.084 40.800 -0.055 0.000 1.100 26 D HN 0.275 nan 8.370 nan 0.000 0.486 27 W N 2.436 123.737 121.300 0.001 0.000 3.290 27 W HA 0.083 4.743 4.660 0.000 0.000 0.287 27 W C 2.215 178.734 176.519 0.001 0.000 1.288 27 W CA -0.297 57.048 57.345 0.001 0.000 1.725 27 W CB -0.084 29.376 29.460 0.001 0.000 1.103 27 W HN 0.340 nan 8.180 nan 0.000 0.670 28 S N 0.804 116.614 115.700 0.183 0.000 2.414 28 S HA -0.287 4.183 4.470 0.000 0.000 0.241 28 S C 0.878 175.538 174.600 0.099 0.000 1.079 28 S CA 1.794 60.062 58.200 0.113 0.000 1.087 28 S CB -0.498 62.741 63.200 0.066 0.000 0.927 28 S HN 0.297 nan 8.310 nan 0.000 0.456 29 N N 1.072 119.823 118.700 0.086 0.000 2.518 29 N HA 0.313 5.053 4.740 0.000 0.000 0.254 29 N C -1.525 174.042 175.510 0.096 0.000 0.979 29 N CA -0.022 53.071 53.050 0.071 0.000 0.930 29 N CB 1.193 39.701 38.487 0.035 0.000 1.152 29 N HN -0.059 nan 8.380 nan 0.000 0.505 30 T N 1.695 116.330 114.554 0.136 0.000 2.885 30 T HA 0.688 5.038 4.350 0.000 0.000 0.285 30 T C -0.869 173.900 174.700 0.114 0.000 1.019 30 T CA -0.478 61.735 62.100 0.188 0.000 1.010 30 T CB 1.552 70.587 68.868 0.278 0.000 1.022 30 T HN 0.207 nan 8.240 nan 0.000 0.466 31 V N 3.196 123.172 119.914 0.104 0.000 3.077 31 V HA 0.431 4.551 4.120 0.000 0.000 0.299 31 V C -2.367 173.764 176.094 0.061 0.000 1.276 31 V CA -1.636 60.702 62.300 0.063 0.000 0.993 31 V CB 2.428 34.275 31.823 0.040 0.000 1.076 31 V HN 0.759 nan 8.190 nan 0.000 0.434 32 P HA 0.325 nan 4.420 nan 0.000 0.272 32 P C 0.582 177.902 177.300 0.034 0.000 1.223 32 P CA -0.186 62.939 63.100 0.041 0.000 0.784 32 P CB 1.014 32.731 31.700 0.029 0.000 0.923 33 V N 0.553 120.488 119.914 0.035 0.000 2.379 33 V HA -0.054 4.066 4.120 0.000 0.000 0.243 33 V C 0.665 176.769 176.094 0.018 0.000 1.035 33 V CA 1.309 63.625 62.300 0.026 0.000 1.035 33 V CB -0.622 31.219 31.823 0.030 0.000 0.673 33 V HN 0.566 nan 8.190 nan 0.000 0.457 34 N N 1.704 120.415 118.700 0.018 0.000 2.521 34 N HA 0.135 4.875 4.740 0.000 0.000 0.236 34 N C 0.676 176.193 175.510 0.012 0.000 1.067 34 N CA -0.190 52.868 53.050 0.013 0.000 0.939 34 N CB 1.313 39.808 38.487 0.013 0.000 1.201 34 N HN 0.255 nan 8.380 nan 0.000 0.511 35 K N 0.103 120.509 120.400 0.009 0.000 2.283 35 K HA -0.023 4.297 4.320 0.000 0.000 0.202 35 K C 1.157 177.761 176.600 0.007 0.000 1.048 35 K CA 0.825 57.117 56.287 0.008 0.000 0.948 35 K CB -0.098 32.405 32.500 0.006 0.000 0.742 35 K HN 0.617 nan 8.250 nan 0.000 0.458 36 T N -2.307 112.251 114.554 0.006 0.000 2.864 36 T HA 0.518 4.868 4.350 0.000 0.000 0.299 36 T C -0.451 174.252 174.700 0.006 0.000 1.166 36 T CA -0.975 61.129 62.100 0.006 0.000 1.007 36 T CB 1.391 70.261 68.868 0.004 0.000 1.219 36 T HN -0.231 nan 8.240 nan 0.000 0.506 37 I N 3.556 124.129 120.570 0.005 0.000 2.416 37 I HA 0.389 4.559 4.170 0.000 0.000 0.288 37 I C -1.431 174.689 176.117 0.005 0.000 1.051 37 I CA -2.424 58.879 61.300 0.006 0.000 1.375 37 I CB 0.251 38.254 38.000 0.005 0.000 1.407 37 I HN 0.587 nan 8.210 nan 0.000 0.516 38 P HA 0.330 nan 4.420 nan 0.000 0.274 38 P C -0.964 176.338 177.300 0.004 0.000 1.246 38 P CA -0.265 62.837 63.100 0.005 0.000 0.795 38 P CB 0.957 32.660 31.700 0.005 0.000 1.006 39 V N -2.483 117.433 119.914 0.003 0.000 2.680 39 V HA 0.469 4.589 4.120 0.000 0.000 0.309 39 V C -0.547 175.549 176.094 0.003 0.000 1.052 39 V CA -1.002 61.300 62.300 0.003 0.000 0.908 39 V CB 1.720 33.544 31.823 0.002 0.000 1.001 39 V HN 0.455 nan 8.190 nan 0.000 0.431 40 D N 3.818 124.219 120.400 0.003 0.000 2.347 40 D HA 0.443 5.083 4.640 0.000 0.000 0.235 40 D C 0.656 176.957 176.300 0.002 0.000 1.149 40 D CA 0.299 54.300 54.000 0.002 0.000 0.850 40 D CB 1.274 42.076 40.800 0.003 0.000 1.061 40 D HN 1.060 nan 8.370 nan 0.000 0.487 41 T N 0.000 114.555 114.554 0.002 0.000 3.816 41 T HA 0.000 4.350 4.350 0.000 0.000 0.228 41 T CA 0.000 62.101 62.100 0.001 0.000 1.349 41 T CB 0.000 68.869 68.868 0.001 0.000 0.612 41 T HN 0.000 nan 8.240 nan 0.000 0.658