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_p DATA FIRST_RESID 19 DATA SEQUENCE HKPPPEPDWS NTVPVNKTIP VDT 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.330 175.328 0.003 0.000 0.993 19 H CA 0.000 56.050 56.048 0.003 0.000 1.023 19 H CB 0.000 29.764 29.762 0.003 0.000 1.292 20 K N 3.607 124.085 120.400 0.130 0.000 2.211 20 K HA 0.586 4.906 4.320 -0.000 0.000 0.275 20 K C -2.175 174.454 176.600 0.049 0.000 1.024 20 K CA -1.442 54.886 56.287 0.070 0.000 0.887 20 K CB 1.242 33.770 32.500 0.047 0.000 1.084 20 K HN 0.144 nan 8.250 nan 0.000 0.463 21 P HA 0.219 nan 4.420 nan 0.000 0.273 21 P C -2.413 174.895 177.300 0.015 0.000 1.250 21 P CA -0.994 62.121 63.100 0.026 0.000 0.793 21 P CB -0.449 31.268 31.700 0.029 0.000 1.011 22 P HA 0.314 nan 4.420 nan 0.000 0.274 22 P C -2.426 174.875 177.300 0.002 0.000 1.246 22 P CA -1.192 61.908 63.100 0.000 0.000 0.795 22 P CB -1.150 30.547 31.700 -0.004 0.000 1.006 23 P HA 0.187 nan 4.420 nan 0.000 0.270 23 P C -0.154 177.142 177.300 -0.008 0.000 1.223 23 P CA 0.233 63.328 63.100 -0.008 0.000 0.785 23 P CB 0.396 32.084 31.700 -0.021 0.000 0.923 24 E N 1.572 121.771 120.200 -0.002 0.000 2.222 24 E HA 0.373 4.723 4.350 -0.000 0.000 0.272 24 E C -1.919 174.652 176.600 -0.049 0.000 0.982 24 E CA -1.714 54.690 56.400 0.007 0.000 0.842 24 E CB 0.113 29.846 29.700 0.055 0.000 1.144 24 E HN 0.394 nan 8.360 nan 0.000 0.397 25 P HA 0.156 nan 4.420 nan 0.000 0.274 25 P C -0.575 176.555 177.300 -0.282 0.000 1.237 25 P CA -0.302 62.611 63.100 -0.312 0.000 0.793 25 P CB 0.664 31.969 31.700 -0.657 0.000 0.977 26 D N 0.636 120.877 120.400 -0.265 0.000 2.317 26 D HA 0.113 4.752 4.640 -0.000 0.000 0.234 26 D C -0.234 175.973 176.300 -0.155 0.000 1.112 26 D CA -0.433 53.495 54.000 -0.120 0.000 0.840 26 D CB 0.312 41.077 40.800 -0.058 0.000 1.078 26 D HN 0.274 nan 8.370 nan 0.000 0.486 27 W N 2.514 123.815 121.300 0.001 0.000 3.290 27 W HA 0.077 4.737 4.660 -0.000 0.000 0.287 27 W C 2.178 178.698 176.519 0.001 0.000 1.288 27 W CA -0.338 57.008 57.345 0.001 0.000 1.725 27 W CB -0.045 29.416 29.460 0.001 0.000 1.103 27 W HN 0.336 nan 8.180 nan 0.000 0.670 28 S N 0.752 116.558 115.700 0.177 0.000 2.389 28 S HA -0.267 4.203 4.470 -0.000 0.000 0.231 28 S C 0.909 175.566 174.600 0.095 0.000 1.052 28 S CA 1.665 59.931 58.200 0.110 0.000 1.053 28 S CB -0.452 62.787 63.200 0.064 0.000 0.886 28 S HN 0.299 nan 8.310 nan 0.000 0.456 29 N N 1.207 119.954 118.700 0.079 0.000 2.518 29 N HA 0.289 5.029 4.740 -0.000 0.000 0.254 29 N C -1.516 174.048 175.510 0.090 0.000 0.979 29 N CA -0.023 53.067 53.050 0.066 0.000 0.930 29 N CB 1.090 39.595 38.487 0.031 0.000 1.152 29 N HN -0.076 nan 8.380 nan 0.000 0.505 30 T N 1.746 116.379 114.554 0.131 0.000 2.888 30 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 30 T C -0.865 173.903 174.700 0.112 0.000 1.017 30 T CA -0.482 61.727 62.100 0.181 0.000 1.022 30 T CB 1.526 70.565 68.868 0.284 0.000 1.013 30 T HN 0.214 nan 8.240 nan 0.000 0.465 31 V N 3.327 123.302 119.914 0.102 0.000 3.000 31 V HA 0.417 4.537 4.120 -0.000 0.000 0.300 31 V C -2.387 173.742 176.094 0.059 0.000 1.251 31 V CA -1.682 60.654 62.300 0.061 0.000 0.972 31 V CB 2.416 34.262 31.823 0.038 0.000 1.065 31 V HN 0.762 nan 8.190 nan 0.000 0.431 32 P HA 0.281 nan 4.420 nan 0.000 0.271 32 P C 0.680 178.000 177.300 0.033 0.000 1.216 32 P CA -0.141 62.983 63.100 0.040 0.000 0.776 32 P CB 0.991 32.709 31.700 0.029 0.000 0.881 33 V N 1.173 121.107 119.914 0.034 0.000 2.283 33 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 33 V C 0.801 176.906 176.094 0.017 0.000 1.039 33 V CA 1.419 63.734 62.300 0.025 0.000 1.016 33 V CB -0.706 31.134 31.823 0.028 0.000 0.650 33 V HN 0.587 nan 8.190 nan 0.000 0.449 34 N N 1.851 120.561 118.700 0.018 0.000 2.508 34 N HA 0.085 4.825 4.740 -0.000 0.000 0.253 34 N C 0.800 176.317 175.510 0.011 0.000 1.145 34 N CA -0.097 52.961 53.050 0.013 0.000 0.973 34 N CB 1.123 39.618 38.487 0.013 0.000 1.305 34 N HN 0.311 nan 8.380 nan 0.000 0.506 35 K N 0.056 120.461 120.400 0.009 0.000 2.283 35 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 35 K C 1.139 177.743 176.600 0.007 0.000 1.048 35 K CA 0.787 57.079 56.287 0.008 0.000 0.948 35 K CB -0.084 32.419 32.500 0.006 0.000 0.742 35 K HN 0.599 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 0.512 4.862 4.350 -0.000 0.000 0.299 36 T C -0.455 174.249 174.700 0.006 0.000 1.166 36 T CA -0.969 61.134 62.100 0.005 0.000 1.007 36 T CB 1.397 70.267 68.868 0.004 0.000 1.219 36 T HN -0.231 nan 8.240 nan 0.000 0.506 37 I N 3.594 124.168 120.570 0.005 0.000 2.371 37 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 37 I C -1.436 174.684 176.117 0.005 0.000 1.028 37 I CA -2.412 58.891 61.300 0.005 0.000 1.345 37 I CB 0.274 38.277 38.000 0.005 0.000 1.407 37 I HN 0.587 nan 8.210 nan 0.000 0.501 38 P HA 0.320 nan 4.420 nan 0.000 0.274 38 P C -0.959 176.343 177.300 0.004 0.000 1.246 38 P CA -0.260 62.842 63.100 0.004 0.000 0.795 38 P CB 0.944 32.647 31.700 0.005 0.000 1.006 39 V N -2.408 117.508 119.914 0.003 0.000 2.680 39 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 39 V C -0.537 175.559 176.094 0.003 0.000 1.052 39 V CA -1.000 61.302 62.300 0.003 0.000 0.908 39 V CB 1.705 33.529 31.823 0.002 0.000 1.001 39 V HN 0.459 nan 8.190 nan 0.000 0.431 40 D N 3.944 124.346 120.400 0.003 0.000 2.380 40 D HA 0.422 5.062 4.640 -0.000 0.000 0.230 40 D C 0.684 176.985 176.300 0.002 0.000 1.154 40 D CA 0.317 54.318 54.000 0.003 0.000 0.859 40 D CB 1.213 42.015 40.800 0.003 0.000 1.045 40 D HN 1.062 nan 8.370 nan 0.000 0.495 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