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_m DATA FIRST_RESID 18 DATA SEQUENCE GHKPPPEPDW SNTVPVNKTI PVDTQ 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 0.000 174.890 174.900 -0.017 0.000 0.946 18 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 19 H N 1.572 120.643 119.070 0.002 0.000 3.157 19 H HA 0.090 4.646 4.556 0.000 0.000 0.299 19 H C 0.889 176.219 175.328 0.003 0.000 0.961 19 H CA 0.524 56.574 56.048 0.002 0.000 1.428 19 H CB 1.013 30.776 29.762 0.002 0.000 1.459 19 H HN 0.709 nan 8.280 nan 0.000 0.566 20 K N 4.965 125.442 120.400 0.128 0.000 2.185 20 K HA 0.438 4.758 4.320 -0.000 0.000 0.269 20 K C -2.416 174.214 176.600 0.049 0.000 0.987 20 K CA -1.782 54.546 56.287 0.068 0.000 0.865 20 K CB 0.968 33.495 32.500 0.045 0.000 1.090 20 K HN 0.262 nan 8.250 nan 0.000 0.450 21 P HA 0.229 nan 4.420 nan 0.000 0.272 21 P C -2.393 174.915 177.300 0.014 0.000 1.240 21 P CA -1.036 62.079 63.100 0.025 0.000 0.791 21 P CB -0.394 31.322 31.700 0.028 0.000 0.978 22 P HA 0.278 nan 4.420 nan 0.000 0.272 22 P C -2.411 174.888 177.300 -0.001 0.000 1.240 22 P CA -1.049 62.050 63.100 -0.002 0.000 0.791 22 P CB -1.164 30.532 31.700 -0.006 0.000 0.978 23 P HA 0.174 nan 4.420 nan 0.000 0.270 23 P C -0.115 177.176 177.300 -0.015 0.000 1.223 23 P CA 0.282 63.374 63.100 -0.013 0.000 0.785 23 P CB 0.380 32.065 31.700 -0.025 0.000 0.923 24 E N 1.557 121.750 120.200 -0.012 0.000 2.212 24 E HA 0.380 4.730 4.350 -0.000 0.000 0.270 24 E C -1.944 174.617 176.600 -0.065 0.000 0.956 24 E CA -1.746 54.649 56.400 -0.008 0.000 0.825 24 E CB 0.201 29.922 29.700 0.036 0.000 1.167 24 E HN 0.402 nan 8.360 nan 0.000 0.400 25 P HA 0.166 nan 4.420 nan 0.000 0.274 25 P C -0.593 176.531 177.300 -0.292 0.000 1.237 25 P CA -0.311 62.596 63.100 -0.321 0.000 0.793 25 P CB 0.712 32.013 31.700 -0.664 0.000 0.977 26 D N 0.764 121.008 120.400 -0.261 0.000 2.274 26 D HA 0.111 4.751 4.640 -0.000 0.000 0.239 26 D C -0.256 175.940 176.300 -0.174 0.000 1.104 26 D CA -0.430 53.495 54.000 -0.126 0.000 0.840 26 D CB 0.360 41.122 40.800 -0.063 0.000 1.100 26 D HN 0.284 nan 8.370 nan 0.000 0.477 27 W N 2.493 123.793 121.300 0.001 0.000 3.353 27 W HA 0.093 4.753 4.660 -0.000 0.000 0.304 27 W C 2.159 178.679 176.519 0.001 0.000 1.273 27 W CA -0.347 56.998 57.345 0.001 0.000 1.773 27 W CB 0.009 29.470 29.460 0.001 0.000 1.095 27 W HN 0.336 nan 8.180 nan 0.000 0.676 28 S N 0.706 116.508 115.700 0.169 0.000 2.380 28 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 28 S C 0.894 175.552 174.600 0.097 0.000 1.043 28 S CA 1.534 59.800 58.200 0.111 0.000 1.038 28 S CB -0.410 62.828 63.200 0.064 0.000 0.872 28 S HN 0.270 nan 8.310 nan 0.000 0.456 29 N N 1.216 119.965 118.700 0.081 0.000 2.479 29 N HA 0.290 5.029 4.740 -0.000 0.000 0.261 29 N C -1.541 174.026 175.510 0.095 0.000 0.979 29 N CA -0.003 53.088 53.050 0.069 0.000 0.930 29 N CB 1.139 39.646 38.487 0.034 0.000 1.172 29 N HN -0.083 nan 8.380 nan 0.000 0.499 30 T N 1.841 116.476 114.554 0.135 0.000 2.888 30 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 30 T C -0.839 173.930 174.700 0.114 0.000 1.017 30 T CA -0.464 61.748 62.100 0.187 0.000 1.022 30 T CB 1.501 70.534 68.868 0.275 0.000 1.013 30 T HN 0.205 nan 8.240 nan 0.000 0.465 31 V N 3.690 123.665 119.914 0.103 0.000 2.969 31 V HA 0.437 4.556 4.120 -0.000 0.000 0.304 31 V C -2.326 173.805 176.094 0.061 0.000 1.192 31 V CA -1.743 60.594 62.300 0.062 0.000 0.962 31 V CB 2.383 34.229 31.823 0.039 0.000 1.045 31 V HN 0.768 nan 8.190 nan 0.000 0.428 32 P HA 0.257 nan 4.420 nan 0.000 0.268 32 P C 0.665 177.985 177.300 0.034 0.000 1.205 32 P CA -0.097 63.027 63.100 0.041 0.000 0.771 32 P CB 0.938 32.655 31.700 0.029 0.000 0.858 33 V N 1.055 120.991 119.914 0.035 0.000 2.302 33 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 33 V C 0.779 176.884 176.094 0.018 0.000 1.036 33 V CA 1.364 63.680 62.300 0.026 0.000 1.020 33 V CB -0.688 31.153 31.823 0.030 0.000 0.657 33 V HN 0.580 nan 8.190 nan 0.000 0.453 34 N N 1.834 120.545 118.700 0.018 0.000 2.482 34 N HA 0.108 4.848 4.740 -0.000 0.000 0.242 34 N C 0.720 176.237 175.510 0.012 0.000 1.100 34 N CA -0.126 52.932 53.050 0.013 0.000 0.946 34 N CB 1.235 39.730 38.487 0.013 0.000 1.227 34 N HN 0.285 nan 8.380 nan 0.000 0.508 35 K N 0.111 120.517 120.400 0.010 0.000 2.288 35 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 35 K C 1.107 177.711 176.600 0.007 0.000 1.048 35 K CA 0.738 57.030 56.287 0.008 0.000 0.956 35 K CB -0.049 32.455 32.500 0.006 0.000 0.746 35 K HN 0.620 nan 8.250 nan 0.000 0.461 36 T N -2.296 112.262 114.554 0.007 0.000 2.864 36 T HA 0.508 4.857 4.350 -0.000 0.000 0.299 36 T C -0.433 174.271 174.700 0.006 0.000 1.166 36 T CA -0.963 61.140 62.100 0.006 0.000 1.007 36 T CB 1.374 70.245 68.868 0.004 0.000 1.219 36 T HN -0.233 nan 8.240 nan 0.000 0.506 37 I N 3.619 124.192 120.570 0.005 0.000 2.416 37 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 37 I C -1.402 174.718 176.117 0.005 0.000 1.051 37 I CA -2.325 58.978 61.300 0.006 0.000 1.375 37 I CB 0.184 38.187 38.000 0.005 0.000 1.407 37 I HN 0.586 nan 8.210 nan 0.000 0.516 38 P HA 0.330 nan 4.420 nan 0.000 0.274 38 P C -0.982 176.320 177.300 0.004 0.000 1.246 38 P CA -0.263 62.840 63.100 0.005 0.000 0.795 38 P CB 0.943 32.646 31.700 0.005 0.000 1.006 39 V N -2.563 117.353 119.914 0.003 0.000 2.680 39 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 39 V C -0.568 175.528 176.094 0.003 0.000 1.052 39 V CA -1.007 61.295 62.300 0.003 0.000 0.908 39 V CB 1.721 33.545 31.823 0.002 0.000 1.001 39 V HN 0.464 nan 8.190 nan 0.000 0.431 40 D N 3.296 123.697 120.400 0.003 0.000 2.380 40 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 40 D C 1.133 177.435 176.300 0.002 0.000 1.154 40 D CA 0.267 54.269 54.000 0.003 0.000 0.859 40 D CB 1.444 42.245 40.800 0.003 0.000 1.045 40 D HN 0.965 nan 8.370 nan 0.000 0.495 41 T N 1.193 115.748 114.554 0.002 0.000 3.667 41 T HA 0.208 4.557 4.350 -0.000 0.000 0.240 41 T C 0.201 174.901 174.700 0.001 0.000 0.919 41 T CA -0.246 61.855 62.100 0.001 0.000 0.928 41 T CB -0.242 68.626 68.868 0.001 0.000 1.151 41 T HN 0.323 nan 8.240 nan 0.000 0.644 42 Q N 0.000 119.801 119.800 0.002 0.000 0.000 42 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 42 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 42 Q CB 0.000 28.739 28.738 0.001 0.000 0.000 42 Q HN 0.000 nan 8.270 nan 0.000 0.000