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_d 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 56.050 56.048 0.002 0.000 1.023 19 H CB 0.000 29.764 29.762 0.003 0.000 1.292 20 K N 3.471 123.949 120.400 0.129 0.000 2.183 20 K HA 0.600 4.920 4.320 0.000 0.000 0.274 20 K C -2.230 174.401 176.600 0.050 0.000 1.009 20 K CA -1.435 54.894 56.287 0.070 0.000 0.888 20 K CB 1.277 33.805 32.500 0.046 0.000 1.078 20 K HN 0.144 nan 8.250 nan 0.000 0.459 21 P HA 0.254 nan 4.420 nan 0.000 0.274 21 P C -2.415 174.894 177.300 0.015 0.000 1.256 21 P CA -1.101 62.015 63.100 0.026 0.000 0.795 21 P CB -0.382 31.335 31.700 0.028 0.000 1.038 22 P HA 0.256 nan 4.420 nan 0.000 0.272 22 P C -2.399 174.902 177.300 0.002 0.000 1.240 22 P CA -0.972 62.129 63.100 0.000 0.000 0.791 22 P CB -1.206 30.492 31.700 -0.004 0.000 0.978 23 P HA 0.180 nan 4.420 nan 0.000 0.269 23 P C -0.113 177.180 177.300 -0.011 0.000 1.215 23 P CA 0.298 63.392 63.100 -0.010 0.000 0.780 23 P CB 0.398 32.084 31.700 -0.023 0.000 0.898 24 E N 1.813 122.009 120.200 -0.007 0.000 2.222 24 E HA 0.378 4.728 4.350 0.000 0.000 0.272 24 E C -1.917 174.651 176.600 -0.055 0.000 0.982 24 E CA -1.726 54.673 56.400 -0.000 0.000 0.842 24 E CB 0.207 29.932 29.700 0.042 0.000 1.144 24 E HN 0.398 nan 8.360 nan 0.000 0.397 25 P HA 0.178 nan 4.420 nan 0.000 0.274 25 P C -0.628 176.488 177.300 -0.306 0.000 1.237 25 P CA -0.321 62.592 63.100 -0.312 0.000 0.793 25 P CB 0.715 32.036 31.700 -0.632 0.000 0.977 26 D N 0.632 120.857 120.400 -0.291 0.000 2.280 26 D HA 0.129 4.769 4.640 0.000 0.000 0.236 26 D C -0.353 175.827 176.300 -0.201 0.000 1.082 26 D CA -0.464 53.451 54.000 -0.141 0.000 0.834 26 D CB 0.406 41.164 40.800 -0.071 0.000 1.100 26 D HN 0.278 nan 8.370 nan 0.000 0.486 27 W N 2.442 123.743 121.300 0.001 0.000 3.278 27 W HA 0.103 4.763 4.660 0.000 0.000 0.308 27 W C 2.166 178.686 176.519 0.001 0.000 1.253 27 W CA -0.311 57.035 57.345 0.001 0.000 1.759 27 W CB -0.081 29.380 29.460 0.001 0.000 1.093 27 W HN 0.330 nan 8.180 nan 0.000 0.648 28 S N 0.865 116.670 115.700 0.175 0.000 2.393 28 S HA -0.287 4.183 4.470 0.000 0.000 0.234 28 S C 0.882 175.539 174.600 0.095 0.000 1.064 28 S CA 1.785 60.051 58.200 0.110 0.000 1.088 28 S CB -0.500 62.737 63.200 0.062 0.000 0.939 28 S HN 0.309 nan 8.310 nan 0.000 0.448 29 N N 1.108 119.855 118.700 0.078 0.000 2.479 29 N HA 0.319 5.059 4.740 0.000 0.000 0.261 29 N C -1.537 174.027 175.510 0.091 0.000 0.979 29 N CA -0.017 53.072 53.050 0.065 0.000 0.930 29 N CB 1.209 39.714 38.487 0.029 0.000 1.172 29 N HN -0.053 nan 8.380 nan 0.000 0.499 30 T N 1.836 116.469 114.554 0.132 0.000 2.885 30 T HA 0.666 5.016 4.350 0.000 0.000 0.285 30 T C -0.839 173.929 174.700 0.113 0.000 1.019 30 T CA -0.470 61.740 62.100 0.183 0.000 1.010 30 T CB 1.517 70.554 68.868 0.281 0.000 1.022 30 T HN 0.209 nan 8.240 nan 0.000 0.466 31 V N 3.302 123.277 119.914 0.102 0.000 3.048 31 V HA 0.461 4.581 4.120 0.000 0.000 0.303 31 V C -2.343 173.787 176.094 0.061 0.000 1.214 31 V CA -1.760 60.577 62.300 0.061 0.000 0.984 31 V CB 2.397 34.242 31.823 0.038 0.000 1.054 31 V HN 0.761 nan 8.190 nan 0.000 0.430 32 P HA 0.300 nan 4.420 nan 0.000 0.271 32 P C 0.606 177.926 177.300 0.034 0.000 1.218 32 P CA -0.174 62.951 63.100 0.041 0.000 0.780 32 P CB 0.992 32.709 31.700 0.029 0.000 0.901 33 V N 1.022 120.957 119.914 0.035 0.000 2.302 33 V HA -0.089 4.031 4.120 0.000 0.000 0.243 33 V C 0.741 176.845 176.094 0.018 0.000 1.036 33 V CA 1.373 63.688 62.300 0.026 0.000 1.020 33 V CB -0.677 31.165 31.823 0.030 0.000 0.657 33 V HN 0.582 nan 8.190 nan 0.000 0.453 34 N N 1.841 120.552 118.700 0.018 0.000 2.482 34 N HA 0.106 4.846 4.740 0.000 0.000 0.242 34 N C 0.701 176.218 175.510 0.012 0.000 1.100 34 N CA -0.137 52.921 53.050 0.013 0.000 0.946 34 N CB 1.232 39.727 38.487 0.013 0.000 1.227 34 N HN 0.292 nan 8.380 nan 0.000 0.508 35 K N 0.128 120.534 120.400 0.009 0.000 2.288 35 K HA -0.014 4.306 4.320 0.000 0.000 0.201 35 K C 1.137 177.741 176.600 0.007 0.000 1.048 35 K CA 0.780 57.071 56.287 0.008 0.000 0.956 35 K CB -0.070 32.434 32.500 0.006 0.000 0.746 35 K HN 0.611 nan 8.250 nan 0.000 0.461 36 T N -2.150 112.408 114.554 0.006 0.000 2.883 36 T HA 0.510 4.860 4.350 0.000 0.000 0.296 36 T C -0.359 174.344 174.700 0.006 0.000 1.117 36 T CA -0.971 61.133 62.100 0.006 0.000 1.006 36 T CB 1.429 70.300 68.868 0.004 0.000 1.191 36 T HN -0.234 nan 8.240 nan 0.000 0.508 37 I N 3.732 124.306 120.570 0.005 0.000 2.416 37 I HA 0.352 4.522 4.170 0.000 0.000 0.288 37 I C -1.354 174.766 176.117 0.005 0.000 1.051 37 I CA -2.312 58.991 61.300 0.006 0.000 1.375 37 I CB 0.074 38.077 38.000 0.005 0.000 1.407 37 I HN 0.588 nan 8.210 nan 0.000 0.516 38 P HA 0.325 nan 4.420 nan 0.000 0.273 38 P C -0.976 176.327 177.300 0.004 0.000 1.250 38 P CA -0.256 62.846 63.100 0.005 0.000 0.793 38 P CB 0.922 32.625 31.700 0.005 0.000 1.011 39 V N -2.687 117.229 119.914 0.003 0.000 2.735 39 V HA 0.462 4.582 4.120 0.000 0.000 0.310 39 V C -0.629 175.466 176.094 0.003 0.000 1.061 39 V CA -1.015 61.287 62.300 0.003 0.000 0.913 39 V CB 1.720 33.545 31.823 0.003 0.000 1.005 39 V HN 0.457 nan 8.190 nan 0.000 0.428 40 D N 3.421 123.823 120.400 0.003 0.000 2.365 40 D HA 0.272 4.912 4.640 0.000 0.000 0.237 40 D C 1.233 177.534 176.300 0.002 0.000 1.190 40 D CA 0.403 54.405 54.000 0.003 0.000 0.867 40 D CB 1.540 42.342 40.800 0.003 0.000 1.050 40 D HN 0.960 nan 8.370 nan 0.000 0.491 41 T N 0.832 115.387 114.554 0.002 0.000 3.434 41 T HA 0.190 4.540 4.350 0.000 0.000 0.249 41 T C 0.367 175.067 174.700 0.001 0.000 1.050 41 T CA -0.162 61.939 62.100 0.002 0.000 0.952 41 T CB -0.076 68.793 68.868 0.001 0.000 1.046 41 T HN 0.285 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 0.001 0.000 1.108 42 Q HN 0.000 nan 8.270 nan 0.000 0.481