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 1unx_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NESARIKKLL GER 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 0.686 120.287 119.600 0.002 0.000 2.699 2 M HA 0.071 4.551 4.480 -0.000 0.000 0.253 2 M C 1.385 177.687 176.300 0.003 0.000 1.062 2 M CA 2.357 57.658 55.300 0.002 0.000 1.050 2 M CB -1.431 31.170 32.600 0.002 0.000 1.380 2 M HN 0.380 nan 8.290 nan 0.000 0.520 3 K N -0.482 119.920 120.400 0.003 0.000 2.391 3 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 3 K C 2.105 178.707 176.600 0.003 0.000 1.087 3 K CA 1.008 57.297 56.287 0.003 0.000 1.012 3 K CB 0.134 32.636 32.500 0.003 0.000 0.925 3 K HN 0.893 nan 8.250 nan 0.000 0.547 4 Q N 0.154 119.955 119.800 0.003 0.000 2.049 4 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 4 Q C 1.703 177.704 176.000 0.003 0.000 0.971 4 Q CA 1.399 57.203 55.803 0.002 0.000 0.833 4 Q CB -0.480 28.259 28.738 0.002 0.000 0.896 4 Q HN 0.124 nan 8.270 nan 0.000 0.434 5 I N 0.908 121.480 120.570 0.002 0.000 2.185 5 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 5 I C 2.179 178.298 176.117 0.004 0.000 1.088 5 I CA 1.775 63.076 61.300 0.002 0.000 1.347 5 I CB -0.252 37.749 38.000 0.002 0.000 1.041 5 I HN 0.325 nan 8.210 nan 0.000 0.415 6 E N 0.620 120.823 120.200 0.005 0.000 2.158 6 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 6 E C 1.678 178.283 176.600 0.009 0.000 0.982 6 E CA 0.886 57.291 56.400 0.007 0.000 0.823 6 E CB 0.039 29.744 29.700 0.007 0.000 0.766 6 E HN 0.369 nan 8.360 nan 0.000 0.468 7 D N -0.139 120.265 120.400 0.007 0.000 2.117 7 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 7 D C 1.648 177.953 176.300 0.009 0.000 0.982 7 D CA 0.937 54.942 54.000 0.008 0.000 0.828 7 D CB -0.047 40.756 40.800 0.006 0.000 0.967 7 D HN 0.023 nan 8.370 nan 0.000 0.464 8 K N 0.616 121.020 120.400 0.006 0.000 2.155 8 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 8 K C 2.174 178.777 176.600 0.005 0.000 1.052 8 K CA 0.378 56.668 56.287 0.005 0.000 0.948 8 K CB -0.004 32.498 32.500 0.002 0.000 0.728 8 K HN 0.183 nan 8.250 nan 0.000 0.448 9 L N -1.270 119.956 121.223 0.005 0.000 2.201 9 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 9 L C 1.300 178.176 176.870 0.010 0.000 1.105 9 L CA 1.267 56.109 54.840 0.004 0.000 0.775 9 L CB -0.319 41.740 42.059 0.001 0.000 0.913 9 L HN 0.023 nan 8.230 nan 0.000 0.440 10 E N 0.820 121.031 120.200 0.018 0.000 2.216 10 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 10 E C 1.966 178.586 176.600 0.034 0.000 0.988 10 E CA 0.913 57.331 56.400 0.030 0.000 0.834 10 E CB 0.063 29.781 29.700 0.031 0.000 0.772 10 E HN 0.673 nan 8.360 nan 0.000 0.479 11 E N 0.322 120.535 120.200 0.022 0.000 2.112 11 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 11 E C 2.157 178.767 176.600 0.017 0.000 0.979 11 E CA 0.227 56.639 56.400 0.020 0.000 0.814 11 E CB 0.078 29.785 29.700 0.012 0.000 0.762 11 E HN 0.149 nan 8.360 nan 0.000 0.460 12 I N 0.835 121.409 120.570 0.007 0.000 2.127 12 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 12 I C 2.444 178.552 176.117 -0.016 0.000 1.075 12 I CA 0.739 62.036 61.300 -0.005 0.000 1.334 12 I CB -0.261 37.731 38.000 -0.012 0.000 1.040 12 I HN 0.190 nan 8.210 nan 0.000 0.405 13 L N 0.599 121.812 121.223 -0.017 0.000 1.991 13 L HA -0.338 4.002 4.340 -0.000 0.000 0.221 13 L C 2.797 179.676 176.870 0.017 0.000 1.079 13 L CA 2.475 57.293 54.840 -0.036 0.000 0.778 13 L CB -0.684 41.379 42.059 0.007 0.000 0.893 13 L HN 0.293 nan 8.230 nan 0.000 0.437 14 S N -1.254 114.515 115.700 0.115 0.000 2.370 14 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 14 S C 1.972 176.662 174.600 0.149 0.000 1.033 14 S CA 1.596 59.905 58.200 0.181 0.000 1.011 14 S CB -0.483 62.788 63.200 0.119 0.000 0.852 14 S HN 0.381 nan 8.310 nan 0.000 0.457 15 K N 0.629 121.079 120.400 0.083 0.000 2.063 15 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 15 K C 1.839 178.483 176.600 0.074 0.000 1.048 15 K CA 0.945 57.289 56.287 0.094 0.000 0.928 15 K CB -0.312 32.219 32.500 0.051 0.000 0.713 15 K HN 0.124 nan 8.250 nan 0.000 0.442 16 L N 0.329 121.540 121.223 -0.021 0.000 2.051 16 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 16 L C 2.197 179.012 176.870 -0.092 0.000 1.076 16 L CA 1.841 56.617 54.840 -0.106 0.000 0.758 16 L CB -1.156 40.764 42.059 -0.232 0.000 0.890 16 L HN 0.258 nan 8.230 nan 0.000 0.433 17 Y N -1.428 118.901 120.300 0.047 0.000 2.206 17 Y HA -0.176 4.374 4.550 -0.000 0.000 0.292 17 Y C 2.889 178.820 175.900 0.052 0.000 1.123 17 Y CA 1.344 59.468 58.100 0.039 0.000 1.142 17 Y CB -0.872 37.614 38.460 0.043 0.000 1.006 17 Y HN 0.289 nan 8.280 nan 0.000 0.518 18 H N 0.028 119.196 119.070 0.162 0.000 2.357 18 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 18 H C 1.970 177.330 175.328 0.055 0.000 1.108 18 H CA 2.382 58.481 56.048 0.086 0.000 1.273 18 H CB -0.466 29.331 29.762 0.059 0.000 1.367 18 H HN 0.324 nan 8.280 nan 0.000 0.498 19 I N -0.152 120.364 120.570 -0.090 0.000 2.406 19 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 19 I C 2.260 178.316 176.117 -0.102 0.000 1.122 19 I CA 0.937 62.154 61.300 -0.138 0.000 1.431 19 I CB -0.221 37.758 38.000 -0.035 0.000 1.087 19 I HN 0.340 nan 8.210 nan 0.000 0.424 20 E N 0.961 121.136 120.200 -0.043 0.000 2.130 20 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 20 E C 1.718 178.305 176.600 -0.022 0.000 0.998 20 E CA 1.562 57.955 56.400 -0.012 0.000 0.806 20 E CB -0.231 29.497 29.700 0.048 0.000 0.738 20 E HN 0.627 nan 8.360 nan 0.000 0.459 21 N N 0.324 118.998 118.700 -0.043 0.000 2.173 21 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 21 N C 1.684 177.127 175.510 -0.111 0.000 1.025 21 N CA 0.755 53.771 53.050 -0.055 0.000 0.852 21 N CB 0.040 38.511 38.487 -0.027 0.000 0.998 21 N HN 0.139 nan 8.380 nan 0.000 0.427 22 E N 0.735 120.803 120.200 -0.220 0.000 2.106 22 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 22 E C 1.785 178.329 176.600 -0.093 0.000 0.984 22 E CA 1.083 57.376 56.400 -0.177 0.000 0.806 22 E CB 0.021 29.582 29.700 -0.231 0.000 0.750 22 E HN 0.292 nan 8.360 nan 0.000 0.458 23 S N 0.975 116.628 115.700 -0.078 0.000 2.453 23 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 23 S C 2.071 176.654 174.600 -0.029 0.000 1.005 23 S CA 0.656 58.829 58.200 -0.044 0.000 0.949 23 S CB 0.039 63.218 63.200 -0.036 0.000 0.774 23 S HN 0.333 nan 8.310 nan 0.000 0.510 24 A N 2.615 125.419 122.820 -0.027 0.000 1.873 24 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 24 A C 2.146 179.722 177.584 -0.014 0.000 1.186 24 A CA 1.289 53.317 52.037 -0.015 0.000 0.616 24 A CB -0.536 18.459 19.000 -0.007 0.000 0.823 24 A HN 0.270 nan 8.150 nan 0.000 0.442 25 R N 0.531 121.019 120.500 -0.019 0.000 2.112 25 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 25 R C 1.733 178.026 176.300 -0.012 0.000 1.137 25 R CA 2.184 58.275 56.100 -0.015 0.000 0.944 25 R CB -1.122 29.166 30.300 -0.021 0.000 0.857 25 R HN 0.605 nan 8.270 nan 0.000 0.435 26 I N 0.298 120.859 120.570 -0.015 0.000 2.252 26 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 26 I C 2.490 178.602 176.117 -0.009 0.000 1.102 26 I CA 1.237 62.530 61.300 -0.012 0.000 1.385 26 I CB -0.326 37.665 38.000 -0.014 0.000 1.064 26 I HN 0.202 nan 8.210 nan 0.000 0.414 27 K N 1.277 121.671 120.400 -0.010 0.000 2.211 27 K HA -0.236 4.084 4.320 -0.000 0.000 0.204 27 K C 2.211 178.808 176.600 -0.005 0.000 1.047 27 K CA 1.328 57.611 56.287 -0.007 0.000 0.935 27 K CB 0.048 32.544 32.500 -0.007 0.000 0.728 27 K HN 0.176 nan 8.250 nan 0.000 0.452 28 K N 0.872 121.269 120.400 -0.005 0.000 2.128 28 K HA -0.027 4.292 4.320 -0.000 0.000 0.202 28 K C 2.098 178.697 176.600 -0.003 0.000 1.050 28 K CA 0.256 56.541 56.287 -0.003 0.000 0.966 28 K CB -0.043 32.455 32.500 -0.004 0.000 0.759 28 K HN 0.110 nan 8.250 nan 0.000 0.454 29 L N 1.138 122.359 121.223 -0.003 0.000 1.978 29 L HA -0.317 4.023 4.340 -0.000 0.000 0.235 29 L C 2.440 179.309 176.870 -0.002 0.000 1.094 29 L CA 1.495 56.333 54.840 -0.002 0.000 0.814 29 L CB -0.837 41.220 42.059 -0.003 0.000 0.911 29 L HN 0.211 nan 8.230 nan 0.000 0.442 30 L N 0.209 121.430 121.223 -0.003 0.000 2.189 30 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 30 L C 2.328 179.197 176.870 -0.002 0.000 1.097 30 L CA 1.912 56.751 54.840 -0.002 0.000 0.764 30 L CB -1.706 40.351 42.059 -0.003 0.000 0.900 30 L HN 0.353 nan 8.230 nan 0.000 0.436 31 G N -1.091 107.708 108.800 -0.002 0.000 3.094 31 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.208 31 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.208 31 G C 0.932 175.831 174.900 -0.001 0.000 1.189 31 G CA 0.682 45.781 45.100 -0.002 0.000 0.856 31 G HN 0.627 nan 8.290 nan 0.000 0.510 32 E N -1.334 118.865 120.200 -0.001 0.000 2.652 32 E HA 0.140 4.490 4.350 -0.000 0.000 0.197 32 E C 0.732 177.331 176.600 -0.000 0.000 0.936 32 E CA -0.497 55.903 56.400 -0.001 0.000 1.638 32 E CB 0.527 30.227 29.700 -0.000 0.000 1.884 32 E HN 0.244 nan 8.360 nan 0.000 1.005 33 R N 0.000 120.500 120.500 -0.001 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 33 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535