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 3l9l_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 0.000 174.758 174.700 0.097 0.000 1.109 5 T CA 0.000 62.150 62.100 0.084 0.000 1.349 5 T CB 0.000 68.936 68.868 0.114 0.000 0.612 6 T N 0.261 114.876 114.554 0.100 0.000 2.720 6 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 6 T C 1.376 176.167 174.700 0.152 0.000 1.037 6 T CA 2.116 64.278 62.100 0.102 0.000 1.144 6 T CB -0.677 68.238 68.868 0.079 0.000 0.864 6 T HN 0.608 nan 8.240 nan 0.000 0.444 7 Y N 2.129 122.472 120.300 0.071 0.000 2.114 7 Y HA -0.061 4.489 4.550 -0.000 0.000 0.284 7 Y C 2.554 178.535 175.900 0.136 0.000 1.143 7 Y CA 1.041 59.208 58.100 0.111 0.000 1.135 7 Y CB -0.851 37.650 38.460 0.069 0.000 0.980 7 Y HN 0.173 nan 8.280 nan 0.000 0.499 8 A N 0.263 123.135 122.820 0.086 0.000 1.908 8 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 8 A C 1.947 179.491 177.584 -0.067 0.000 1.181 8 A CA 2.126 54.150 52.037 -0.021 0.000 0.627 8 A CB -0.953 18.085 19.000 0.064 0.000 0.818 8 A HN 0.576 nan 8.150 nan 0.000 0.445 9 D N -1.115 119.285 120.400 0.000 0.000 2.123 9 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 9 D C 1.601 177.895 176.300 -0.011 0.000 0.992 9 D CA 1.359 55.361 54.000 0.003 0.000 0.833 9 D CB -0.501 40.324 40.800 0.042 0.000 0.954 9 D HN 0.475 nan 8.370 nan 0.000 0.455 10 F N 1.428 121.295 119.950 -0.138 0.000 2.102 10 F HA -0.166 4.361 4.527 0.000 0.000 0.298 10 F C 2.013 177.695 175.800 -0.197 0.000 1.105 10 F CA 0.852 58.762 58.000 -0.150 0.000 1.239 10 F CB -0.164 38.745 39.000 -0.152 0.000 0.991 10 F HN -0.159 nan 8.300 nan 0.000 0.474 11 I N 0.658 120.989 120.570 -0.398 0.000 2.530 11 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 11 I C 2.253 178.176 176.117 -0.323 0.000 1.179 11 I CA 1.357 62.393 61.300 -0.440 0.000 1.440 11 I CB -2.107 35.650 38.000 -0.405 0.000 1.087 11 I HN 0.292 nan 8.210 nan 0.000 0.440 12 A N -0.543 122.131 122.820 -0.243 0.000 2.430 12 A HA 0.100 4.420 4.320 -0.000 0.000 0.243 12 A C 2.047 179.534 177.584 -0.162 0.000 1.254 12 A CA 0.584 52.520 52.037 -0.167 0.000 0.914 12 A CB -0.312 18.626 19.000 -0.104 0.000 0.998 12 A HN 0.407 nan 8.150 nan 0.000 0.515 13 S N -1.296 114.269 115.700 -0.223 0.000 2.489 13 S HA 0.281 4.751 4.470 -0.000 0.000 0.228 13 S C 1.597 176.099 174.600 -0.164 0.000 0.995 13 S CA 1.187 59.284 58.200 -0.171 0.000 0.934 13 S CB -0.400 62.697 63.200 -0.172 0.000 0.771 13 S HN 1.828 nan 8.310 nan 0.000 0.522 14 G N 1.563 110.240 108.800 -0.205 0.000 2.162 14 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 14 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 14 G C 0.422 175.232 174.900 -0.151 0.000 0.976 14 G CA 0.259 45.268 45.100 -0.153 0.000 0.655 14 G HN 0.583 nan 8.290 nan 0.000 0.533 15 R N 0.178 120.550 120.500 -0.214 0.000 2.834 15 R HA 0.293 4.633 4.340 -0.000 0.000 0.362 15 R C 1.628 177.808 176.300 -0.201 0.000 1.147 15 R CA 0.544 56.558 56.100 -0.144 0.000 1.125 15 R CB 0.210 30.478 30.300 -0.053 0.000 1.361 15 R HN 0.389 nan 8.270 nan 0.000 0.598 16 T N -3.750 110.626 114.554 -0.297 0.000 3.044 16 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 16 T C 1.137 175.817 174.700 -0.034 0.000 1.081 16 T CA 0.088 62.035 62.100 -0.256 0.000 1.040 16 T CB 0.613 69.268 68.868 -0.354 0.000 0.962 16 T HN 0.225 nan 8.240 nan 0.000 0.506 17 G N 1.011 109.784 108.800 -0.044 0.000 2.543 17 G HA2 0.498 4.458 3.960 -0.000 0.000 0.290 17 G HA3 0.498 4.458 3.960 -0.000 0.000 0.290 17 G C -0.485 174.425 174.900 0.018 0.000 1.310 17 G CA -1.257 43.839 45.100 -0.008 0.000 1.025 17 G HN 0.397 nan 8.290 nan 0.000 0.502 18 R N -0.133 120.378 120.500 0.017 0.000 2.538 18 R HA 0.095 4.435 4.340 -0.000 0.000 0.282 18 R C -0.038 176.274 176.300 0.019 0.000 1.009 18 R CA 0.426 56.539 56.100 0.022 0.000 1.063 18 R CB 0.441 30.750 30.300 0.016 0.000 0.945 18 R HN 0.347 nan 8.270 nan 0.000 0.414 19 R N 2.414 122.930 120.500 0.026 0.000 2.229 19 R HA 0.171 4.511 4.340 -0.000 0.000 0.328 19 R C -0.175 176.134 176.300 0.016 0.000 1.009 19 R CA -0.663 55.450 56.100 0.023 0.000 0.864 19 R CB 0.760 31.080 30.300 0.034 0.000 1.085 19 R HN 0.478 nan 8.270 nan 0.000 0.453 20 N N 1.190 119.897 118.700 0.011 0.000 2.503 20 N HA 0.163 4.903 4.740 -0.000 0.000 0.267 20 N C -0.170 175.346 175.510 0.009 0.000 1.214 20 N CA -0.032 53.023 53.050 0.009 0.000 0.959 20 N CB 1.177 39.667 38.487 0.005 0.000 1.142 20 N HN 0.616 nan 8.380 nan 0.000 0.455 21 A N 1.397 124.222 122.820 0.008 0.000 2.346 21 A HA 0.359 4.679 4.320 -0.000 0.000 0.252 21 A C 0.948 178.535 177.584 0.006 0.000 1.089 21 A CA -0.558 51.484 52.037 0.008 0.000 0.797 21 A CB -0.029 18.975 19.000 0.007 0.000 1.047 21 A HN 0.740 nan 8.150 nan 0.000 0.494 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