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_j 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 0.000 174.872 174.900 -0.046 0.000 0.946 18 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 19 H N 1.776 120.847 119.070 0.002 0.000 3.201 19 H HA -0.001 4.555 4.556 0.000 0.000 0.301 19 H C 0.854 176.184 175.328 0.003 0.000 0.948 19 H CA 1.076 57.125 56.048 0.002 0.000 1.369 19 H CB 0.636 30.399 29.762 0.002 0.000 1.293 19 H HN 0.618 nan 8.280 nan 0.000 0.575 20 K N 5.007 125.484 120.400 0.129 0.000 2.183 20 K HA 0.435 4.755 4.320 0.000 0.000 0.274 20 K C -2.385 174.246 176.600 0.051 0.000 1.009 20 K CA -1.737 54.592 56.287 0.069 0.000 0.888 20 K CB 1.009 33.537 32.500 0.046 0.000 1.078 20 K HN 0.265 nan 8.250 nan 0.000 0.459 21 P HA 0.247 nan 4.420 nan 0.000 0.274 21 P C -2.402 174.907 177.300 0.015 0.000 1.256 21 P CA -1.055 62.061 63.100 0.027 0.000 0.795 21 P CB -0.402 31.315 31.700 0.029 0.000 1.038 22 P HA 0.297 nan 4.420 nan 0.000 0.273 22 P C -2.419 174.881 177.300 0.001 0.000 1.250 22 P CA -1.044 62.056 63.100 -0.000 0.000 0.793 22 P CB -1.222 30.475 31.700 -0.005 0.000 1.011 23 P HA 0.222 nan 4.420 nan 0.000 0.272 23 P C -0.197 177.096 177.300 -0.012 0.000 1.230 23 P CA 0.163 63.256 63.100 -0.011 0.000 0.788 23 P CB 0.423 32.109 31.700 -0.024 0.000 0.949 24 E N 1.513 121.708 120.200 -0.009 0.000 2.202 24 E HA 0.367 4.717 4.350 0.000 0.000 0.272 24 E C -1.940 174.624 176.600 -0.059 0.000 0.951 24 E CA -1.715 54.682 56.400 -0.004 0.000 0.813 24 E CB 0.252 29.977 29.700 0.040 0.000 1.151 24 E HN 0.403 nan 8.360 nan 0.000 0.398 25 P HA 0.153 nan 4.420 nan 0.000 0.272 25 P C -0.599 176.524 177.300 -0.295 0.000 1.230 25 P CA -0.267 62.645 63.100 -0.315 0.000 0.788 25 P CB 0.694 32.013 31.700 -0.635 0.000 0.949 26 D N 0.663 120.894 120.400 -0.282 0.000 2.280 26 D HA 0.132 4.772 4.640 0.000 0.000 0.236 26 D C -0.322 175.867 176.300 -0.185 0.000 1.082 26 D CA -0.477 53.443 54.000 -0.133 0.000 0.834 26 D CB 0.363 41.125 40.800 -0.063 0.000 1.100 26 D HN 0.284 nan 8.370 nan 0.000 0.486 27 W N 2.496 123.797 121.300 0.001 0.000 3.290 27 W HA 0.105 4.765 4.660 -0.000 0.000 0.287 27 W C 2.149 178.669 176.519 0.001 0.000 1.288 27 W CA -0.326 57.019 57.345 0.001 0.000 1.725 27 W CB -0.032 29.429 29.460 0.001 0.000 1.103 27 W HN 0.330 nan 8.180 nan 0.000 0.670 28 S N 0.805 116.609 115.700 0.172 0.000 2.381 28 S HA -0.264 4.206 4.470 0.000 0.000 0.230 28 S C 0.927 175.585 174.600 0.095 0.000 1.052 28 S CA 1.648 59.914 58.200 0.110 0.000 1.068 28 S CB -0.456 62.782 63.200 0.063 0.000 0.918 28 S HN 0.284 nan 8.310 nan 0.000 0.448 29 N N 1.325 120.071 118.700 0.077 0.000 2.511 29 N HA 0.281 5.022 4.740 0.000 0.000 0.249 29 N C -1.438 174.125 175.510 0.089 0.000 0.971 29 N CA 0.014 53.103 53.050 0.065 0.000 0.938 29 N CB 1.006 39.511 38.487 0.030 0.000 1.131 29 N HN -0.052 nan 8.380 nan 0.000 0.505 30 T N 1.714 116.346 114.554 0.130 0.000 2.925 30 T HA 0.669 5.020 4.350 0.000 0.000 0.285 30 T C -0.729 174.037 174.700 0.110 0.000 1.021 30 T CA -0.453 61.754 62.100 0.179 0.000 1.042 30 T CB 1.491 70.521 68.868 0.270 0.000 1.037 30 T HN 0.210 nan 8.240 nan 0.000 0.481 31 V N 3.024 122.998 119.914 0.100 0.000 3.048 31 V HA 0.425 4.545 4.120 0.000 0.000 0.303 31 V C -2.366 173.764 176.094 0.060 0.000 1.214 31 V CA -1.668 60.669 62.300 0.061 0.000 0.984 31 V CB 2.393 34.239 31.823 0.037 0.000 1.054 31 V HN 0.755 nan 8.190 nan 0.000 0.430 32 P HA 0.310 nan 4.420 nan 0.000 0.271 32 P C 0.588 177.908 177.300 0.034 0.000 1.218 32 P CA -0.169 62.955 63.100 0.040 0.000 0.780 32 P CB 1.045 32.763 31.700 0.029 0.000 0.901 33 V N 0.982 120.917 119.914 0.035 0.000 2.346 33 V HA -0.075 4.045 4.120 0.000 0.000 0.244 33 V C 0.723 176.828 176.094 0.018 0.000 1.037 33 V CA 1.340 63.656 62.300 0.026 0.000 1.029 33 V CB -0.628 31.213 31.823 0.030 0.000 0.663 33 V HN 0.577 nan 8.190 nan 0.000 0.454 34 N N 1.749 120.460 118.700 0.018 0.000 2.482 34 N HA 0.111 4.852 4.740 0.000 0.000 0.242 34 N C 0.722 176.239 175.510 0.012 0.000 1.100 34 N CA -0.164 52.894 53.050 0.013 0.000 0.946 34 N CB 1.295 39.790 38.487 0.013 0.000 1.227 34 N HN 0.260 nan 8.380 nan 0.000 0.508 35 K N 0.146 120.552 120.400 0.009 0.000 2.211 35 K HA -0.030 4.290 4.320 0.000 0.000 0.203 35 K C 1.198 177.802 176.600 0.007 0.000 1.050 35 K CA 0.878 57.170 56.287 0.008 0.000 0.945 35 K CB -0.131 32.373 32.500 0.006 0.000 0.732 35 K HN 0.608 nan 8.250 nan 0.000 0.451 36 T N -2.198 112.360 114.554 0.006 0.000 2.883 36 T HA 0.523 4.873 4.350 0.000 0.000 0.296 36 T C -0.315 174.388 174.700 0.006 0.000 1.117 36 T CA -0.974 61.129 62.100 0.006 0.000 1.006 36 T CB 1.435 70.306 68.868 0.004 0.000 1.191 36 T HN -0.231 nan 8.240 nan 0.000 0.508 37 I N 3.663 124.236 120.570 0.005 0.000 2.396 37 I HA 0.355 4.525 4.170 0.000 0.000 0.289 37 I C -1.394 174.726 176.117 0.005 0.000 1.056 37 I CA -2.379 58.924 61.300 0.006 0.000 1.365 37 I CB 0.121 38.124 38.000 0.005 0.000 1.407 37 I HN 0.585 nan 8.210 nan 0.000 0.509 38 P HA 0.303 nan 4.420 nan 0.000 0.272 38 P C -0.948 176.355 177.300 0.004 0.000 1.240 38 P CA -0.236 62.866 63.100 0.005 0.000 0.791 38 P CB 0.863 32.566 31.700 0.005 0.000 0.978 39 V N -2.631 117.286 119.914 0.003 0.000 2.735 39 V HA 0.461 4.581 4.120 0.000 0.000 0.310 39 V C -0.609 175.486 176.094 0.003 0.000 1.061 39 V CA -1.020 61.282 62.300 0.003 0.000 0.913 39 V CB 1.726 33.551 31.823 0.002 0.000 1.005 39 V HN 0.457 nan 8.190 nan 0.000 0.428 40 D N 3.447 123.849 120.400 0.003 0.000 2.365 40 D HA 0.258 4.898 4.640 0.000 0.000 0.237 40 D C 1.219 177.521 176.300 0.002 0.000 1.190 40 D CA 0.358 54.360 54.000 0.003 0.000 0.867 40 D CB 1.458 42.260 40.800 0.003 0.000 1.050 40 D HN 0.966 nan 8.370 nan 0.000 0.491 41 T N 0.985 115.540 114.554 0.002 0.000 3.609 41 T HA 0.176 4.526 4.350 0.000 0.000 0.245 41 T C 0.412 175.113 174.700 0.001 0.000 0.980 41 T CA -0.204 61.897 62.100 0.001 0.000 0.940 41 T CB -0.081 68.788 68.868 0.001 0.000 1.105 41 T HN 0.258 nan 8.240 nan 0.000 0.627 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