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_a DATA FIRST_RESID 19 DATA SEQUENCE HKPPPEPDWS NTVPVNKTIP VDTQ 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 56.049 56.048 0.002 0.000 1.023 19 H CB 0.000 29.763 29.762 0.002 0.000 1.292 20 K N 3.450 123.928 120.400 0.131 0.000 2.211 20 K HA 0.578 4.898 4.320 0.000 0.000 0.275 20 K C -2.196 174.434 176.600 0.051 0.000 1.024 20 K CA -1.473 54.855 56.287 0.069 0.000 0.887 20 K CB 1.265 33.792 32.500 0.046 0.000 1.084 20 K HN 0.149 nan 8.250 nan 0.000 0.463 21 P HA 0.183 nan 4.420 nan 0.000 0.273 21 P C -2.374 174.935 177.300 0.014 0.000 1.250 21 P CA -0.959 62.157 63.100 0.026 0.000 0.793 21 P CB -0.450 31.266 31.700 0.028 0.000 1.011 22 P HA 0.257 nan 4.420 nan 0.000 0.272 22 P C -2.402 174.898 177.300 -0.000 0.000 1.240 22 P CA -1.007 62.093 63.100 -0.001 0.000 0.791 22 P CB -1.129 30.567 31.700 -0.006 0.000 0.978 23 P HA 0.160 nan 4.420 nan 0.000 0.269 23 P C -0.094 177.197 177.300 -0.015 0.000 1.217 23 P CA 0.336 63.428 63.100 -0.013 0.000 0.783 23 P CB 0.370 32.055 31.700 -0.025 0.000 0.898 24 E N 1.427 121.620 120.200 -0.012 0.000 2.212 24 E HA 0.398 4.748 4.350 0.000 0.000 0.270 24 E C -1.994 174.565 176.600 -0.067 0.000 0.956 24 E CA -1.760 54.635 56.400 -0.009 0.000 0.825 24 E CB 0.224 29.946 29.700 0.037 0.000 1.167 24 E HN 0.386 nan 8.360 nan 0.000 0.400 25 P HA 0.179 nan 4.420 nan 0.000 0.274 25 P C -0.606 176.506 177.300 -0.313 0.000 1.231 25 P CA -0.326 62.574 63.100 -0.334 0.000 0.790 25 P CB 0.670 31.962 31.700 -0.680 0.000 0.951 26 D N 0.743 120.977 120.400 -0.277 0.000 2.274 26 D HA 0.116 4.756 4.640 0.000 0.000 0.239 26 D C -0.279 175.925 176.300 -0.160 0.000 1.104 26 D CA -0.399 53.522 54.000 -0.132 0.000 0.840 26 D CB 0.361 41.123 40.800 -0.063 0.000 1.100 26 D HN 0.286 nan 8.370 nan 0.000 0.477 27 W N 2.406 123.706 121.300 0.001 0.000 3.278 27 W HA 0.092 4.752 4.660 0.000 0.000 0.308 27 W C 2.199 178.719 176.519 0.001 0.000 1.253 27 W CA -0.320 57.025 57.345 0.001 0.000 1.759 27 W CB -0.022 29.439 29.460 0.001 0.000 1.093 27 W HN 0.334 nan 8.180 nan 0.000 0.648 28 S N 0.848 116.656 115.700 0.180 0.000 2.393 28 S HA -0.278 4.192 4.470 0.000 0.000 0.234 28 S C 0.896 175.555 174.600 0.099 0.000 1.064 28 S CA 1.741 60.009 58.200 0.113 0.000 1.088 28 S CB -0.480 62.759 63.200 0.065 0.000 0.939 28 S HN 0.293 nan 8.310 nan 0.000 0.448 29 N N 1.199 119.950 118.700 0.085 0.000 2.518 29 N HA 0.292 5.032 4.740 0.000 0.000 0.254 29 N C -1.521 174.048 175.510 0.098 0.000 0.979 29 N CA -0.016 53.077 53.050 0.071 0.000 0.930 29 N CB 1.087 39.594 38.487 0.035 0.000 1.152 29 N HN -0.063 nan 8.380 nan 0.000 0.505 30 T N 1.804 116.440 114.554 0.137 0.000 2.888 30 T HA 0.664 5.014 4.350 0.000 0.000 0.284 30 T C -0.790 173.978 174.700 0.114 0.000 1.017 30 T CA -0.467 61.746 62.100 0.189 0.000 1.022 30 T CB 1.486 70.516 68.868 0.269 0.000 1.013 30 T HN 0.206 nan 8.240 nan 0.000 0.465 31 V N 3.493 123.469 119.914 0.104 0.000 2.969 31 V HA 0.430 4.550 4.120 0.000 0.000 0.304 31 V C -2.344 173.787 176.094 0.061 0.000 1.192 31 V CA -1.676 60.661 62.300 0.063 0.000 0.962 31 V CB 2.389 34.237 31.823 0.041 0.000 1.045 31 V HN 0.760 nan 8.190 nan 0.000 0.428 32 P HA 0.315 nan 4.420 nan 0.000 0.271 32 P C 0.610 177.931 177.300 0.034 0.000 1.218 32 P CA -0.148 62.977 63.100 0.041 0.000 0.780 32 P CB 1.039 32.756 31.700 0.029 0.000 0.901 33 V N 0.874 120.809 119.914 0.035 0.000 2.302 33 V HA -0.072 4.048 4.120 0.000 0.000 0.243 33 V C 0.745 176.850 176.094 0.019 0.000 1.036 33 V CA 1.315 63.631 62.300 0.027 0.000 1.020 33 V CB -0.666 31.175 31.823 0.031 0.000 0.657 33 V HN 0.576 nan 8.190 nan 0.000 0.453 34 N N 1.919 120.630 118.700 0.019 0.000 2.448 34 N HA 0.088 4.828 4.740 0.000 0.000 0.250 34 N C 0.730 176.247 175.510 0.012 0.000 1.136 34 N CA -0.120 52.938 53.050 0.014 0.000 0.953 34 N CB 1.188 39.683 38.487 0.013 0.000 1.251 34 N HN 0.280 nan 8.380 nan 0.000 0.502 35 K N 0.143 120.549 120.400 0.010 0.000 2.283 35 K HA -0.030 4.290 4.320 0.000 0.000 0.202 35 K C 1.142 177.747 176.600 0.007 0.000 1.048 35 K CA 0.813 57.105 56.287 0.008 0.000 0.948 35 K CB -0.117 32.387 32.500 0.007 0.000 0.742 35 K HN 0.624 nan 8.250 nan 0.000 0.458 36 T N -2.335 112.223 114.554 0.007 0.000 2.864 36 T HA 0.508 4.858 4.350 0.000 0.000 0.299 36 T C -0.445 174.259 174.700 0.006 0.000 1.166 36 T CA -0.978 61.126 62.100 0.006 0.000 1.007 36 T CB 1.404 70.275 68.868 0.004 0.000 1.219 36 T HN -0.228 nan 8.240 nan 0.000 0.506 37 I N 3.682 124.256 120.570 0.005 0.000 2.396 37 I HA 0.367 4.537 4.170 0.000 0.000 0.289 37 I C -1.421 174.699 176.117 0.005 0.000 1.056 37 I CA -2.328 58.975 61.300 0.006 0.000 1.365 37 I CB 0.193 38.196 38.000 0.005 0.000 1.407 37 I HN 0.579 nan 8.210 nan 0.000 0.509 38 P HA 0.299 nan 4.420 nan 0.000 0.272 38 P C -0.946 176.357 177.300 0.004 0.000 1.240 38 P CA -0.247 62.856 63.100 0.005 0.000 0.791 38 P CB 0.893 32.596 31.700 0.005 0.000 0.978 39 V N -2.420 117.496 119.914 0.003 0.000 2.680 39 V HA 0.471 4.591 4.120 0.000 0.000 0.309 39 V C -0.575 175.521 176.094 0.003 0.000 1.052 39 V CA -1.006 61.296 62.300 0.003 0.000 0.908 39 V CB 1.746 33.571 31.823 0.003 0.000 1.001 39 V HN 0.457 nan 8.190 nan 0.000 0.431 40 D N 3.368 123.770 120.400 0.003 0.000 2.380 40 D HA 0.269 4.909 4.640 0.000 0.000 0.230 40 D C 1.202 177.503 176.300 0.002 0.000 1.154 40 D CA 0.347 54.348 54.000 0.003 0.000 0.859 40 D CB 1.480 42.282 40.800 0.003 0.000 1.045 40 D HN 0.955 nan 8.370 nan 0.000 0.495 41 T N 0.854 115.409 114.554 0.002 0.000 3.434 41 T HA 0.182 4.532 4.350 0.000 0.000 0.249 41 T C 0.379 175.080 174.700 0.001 0.000 1.050 41 T CA -0.128 61.973 62.100 0.001 0.000 0.952 41 T CB -0.146 68.723 68.868 0.001 0.000 1.046 41 T HN 0.333 nan 8.240 nan 0.000 0.590 42 Q N 0.000 119.801 119.800 0.002 0.000 2.315 42 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 42 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 42 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 42 Q HN 0.000 nan 8.270 nan 0.000 0.481