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 3l9m_1_D DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAI 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.753 174.700 0.088 0.000 1.109 5 T CA 0.000 62.148 62.100 0.079 0.000 1.349 5 T CB 0.000 68.935 68.868 0.112 0.000 0.612 6 T N 0.219 114.829 114.554 0.094 0.000 2.746 6 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 6 T C 1.391 176.171 174.700 0.133 0.000 1.039 6 T CA 1.950 64.105 62.100 0.092 0.000 1.142 6 T CB -0.664 68.246 68.868 0.070 0.000 0.866 6 T HN 0.602 nan 8.240 nan 0.000 0.444 7 Y N 2.309 122.649 120.300 0.067 0.000 2.097 7 Y HA -0.101 4.449 4.550 -0.000 0.000 0.282 7 Y C 2.572 178.553 175.900 0.135 0.000 1.152 7 Y CA 1.077 59.242 58.100 0.107 0.000 1.136 7 Y CB -0.875 37.626 38.460 0.069 0.000 0.975 7 Y HN 0.175 nan 8.280 nan 0.000 0.498 8 A N 0.103 122.941 122.820 0.030 0.000 1.940 8 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 8 A C 1.928 179.462 177.584 -0.083 0.000 1.176 8 A CA 2.057 54.060 52.037 -0.057 0.000 0.631 8 A CB -0.880 18.150 19.000 0.050 0.000 0.814 8 A HN 0.574 nan 8.150 nan 0.000 0.446 9 D N -1.082 119.310 120.400 -0.013 0.000 2.097 9 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 9 D C 1.595 177.891 176.300 -0.007 0.000 0.989 9 D CA 1.256 55.256 54.000 -0.000 0.000 0.827 9 D CB -0.510 40.313 40.800 0.038 0.000 0.966 9 D HN 0.444 nan 8.370 nan 0.000 0.456 10 F N 1.548 121.407 119.950 -0.151 0.000 2.126 10 F HA -0.179 4.348 4.527 0.000 0.000 0.299 10 F C 2.064 177.741 175.800 -0.206 0.000 1.096 10 F CA 0.878 58.782 58.000 -0.160 0.000 1.255 10 F CB -0.214 38.688 39.000 -0.163 0.000 0.997 10 F HN -0.137 nan 8.300 nan 0.000 0.479 11 I N 0.533 120.869 120.570 -0.389 0.000 2.335 11 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 11 I C 2.317 178.250 176.117 -0.306 0.000 1.129 11 I CA 1.591 62.634 61.300 -0.428 0.000 1.402 11 I CB -2.035 35.727 38.000 -0.397 0.000 1.069 11 I HN 0.284 nan 8.210 nan 0.000 0.424 12 A N -0.331 122.355 122.820 -0.225 0.000 2.348 12 A HA 0.067 4.387 4.320 -0.000 0.000 0.224 12 A C 2.148 179.642 177.584 -0.150 0.000 1.227 12 A CA 0.635 52.579 52.037 -0.155 0.000 0.885 12 A CB -0.311 18.632 19.000 -0.096 0.000 0.933 12 A HN 0.446 nan 8.150 nan 0.000 0.506 13 S N -1.087 114.492 115.700 -0.202 0.000 2.423 13 S HA 0.219 4.689 4.470 -0.000 0.000 0.231 13 S C 1.690 176.203 174.600 -0.146 0.000 1.014 13 S CA 1.428 59.536 58.200 -0.153 0.000 0.965 13 S CB -0.475 62.633 63.200 -0.154 0.000 0.785 13 S HN 1.845 nan 8.310 nan 0.000 0.495 14 G N 1.340 110.025 108.800 -0.191 0.000 2.176 14 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 14 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 14 G C 0.486 175.301 174.900 -0.142 0.000 0.979 14 G CA 0.200 45.215 45.100 -0.141 0.000 0.641 14 G HN 0.573 nan 8.290 nan 0.000 0.530 15 R N 0.510 120.893 120.500 -0.197 0.000 2.903 15 R HA 0.312 4.652 4.340 -0.000 0.000 0.363 15 R C 1.723 177.900 176.300 -0.206 0.000 1.161 15 R CA 0.569 56.589 56.100 -0.133 0.000 1.109 15 R CB 0.184 30.464 30.300 -0.033 0.000 1.399 15 R HN 0.406 nan 8.270 nan 0.000 0.587 16 T N -3.821 110.544 114.554 -0.314 0.000 3.037 16 T HA 0.119 4.469 4.350 -0.000 0.000 0.251 16 T C 1.163 175.833 174.700 -0.050 0.000 1.079 16 T CA 0.130 62.044 62.100 -0.311 0.000 1.067 16 T CB 0.560 69.171 68.868 -0.428 0.000 0.948 16 T HN 0.224 nan 8.240 nan 0.000 0.496 17 G N 1.020 109.790 108.800 -0.051 0.000 2.543 17 G HA2 0.499 4.459 3.960 -0.000 0.000 0.290 17 G HA3 0.499 4.459 3.960 -0.000 0.000 0.290 17 G C -0.490 174.420 174.900 0.017 0.000 1.310 17 G CA -1.257 43.838 45.100 -0.009 0.000 1.025 17 G HN 0.407 nan 8.290 nan 0.000 0.502 18 R N -0.195 120.315 120.500 0.018 0.000 2.537 18 R HA 0.069 4.409 4.340 -0.000 0.000 0.281 18 R C -0.056 176.255 176.300 0.019 0.000 0.988 18 R CA 0.526 56.640 56.100 0.023 0.000 1.077 18 R CB 0.386 30.696 30.300 0.016 0.000 0.932 18 R HN 0.348 nan 8.270 nan 0.000 0.409 19 R N 2.458 122.974 120.500 0.027 0.000 2.229 19 R HA 0.139 4.479 4.340 -0.000 0.000 0.328 19 R C -0.113 176.197 176.300 0.017 0.000 1.009 19 R CA -0.411 55.703 56.100 0.024 0.000 0.864 19 R CB 1.026 31.347 30.300 0.036 0.000 1.085 19 R HN 0.614 nan 8.270 nan 0.000 0.453 20 N N 0.655 119.362 118.700 0.012 0.000 2.444 20 N HA 0.195 4.935 4.740 -0.000 0.000 0.255 20 N C -0.243 175.273 175.510 0.010 0.000 1.255 20 N CA -0.324 52.731 53.050 0.009 0.000 0.933 20 N CB 0.895 39.386 38.487 0.006 0.000 1.143 20 N HN 0.543 nan 8.380 nan 0.000 0.453 21 A N 1.207 124.032 122.820 0.009 0.000 2.259 21 A HA 0.564 4.884 4.320 -0.000 0.000 0.278 21 A C 0.194 177.782 177.584 0.007 0.000 1.107 21 A CA -0.441 51.601 52.037 0.008 0.000 0.828 21 A CB 0.187 19.191 19.000 0.007 0.000 1.111 21 A HN 0.709 nan 8.150 nan 0.000 0.498 22 I N 0.000 120.574 120.570 0.006 0.000 0.000 22 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 22 I CA 0.000 61.303 61.300 0.005 0.000 0.000 22 I CB 0.000 38.003 38.000 0.005 0.000 0.000 22 I HN 0.000 nan 8.210 nan 0.000 0.000