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 3ixs_1_J DATA FIRST_RESID 147 DATA SEQUENCE RLKNVDRSTA QQLAVTVGNV TVIITDFKEK 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 147 R HA 0.000 nan 4.340 nan 0.000 0.208 147 R C 0.000 176.277 176.300 -0.038 0.000 0.893 147 R CA 0.000 56.084 56.100 -0.028 0.000 0.921 147 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 148 L N 3.790 124.984 121.223 -0.050 0.000 2.506 148 L HA 0.179 4.519 4.340 0.001 0.000 0.281 148 L C 0.173 176.996 176.870 -0.079 0.000 1.228 148 L CA 0.663 55.470 54.840 -0.056 0.000 0.850 148 L CB 0.392 42.413 42.059 -0.063 0.000 1.110 148 L HN 0.555 nan 8.230 nan 0.000 0.496 149 K N 1.529 121.895 120.400 -0.056 0.000 2.340 149 K HA 0.294 4.614 4.320 0.001 0.000 0.244 149 K C 0.126 176.698 176.600 -0.047 0.000 0.973 149 K CA -0.942 55.312 56.287 -0.056 0.000 0.828 149 K CB 1.326 33.804 32.500 -0.037 0.000 1.226 149 K HN 0.492 nan 8.250 nan 0.000 0.437 150 N N 0.230 118.902 118.700 -0.047 0.000 2.735 150 N HA -0.154 4.586 4.740 0.001 0.000 0.248 150 N C -1.090 174.401 175.510 -0.032 0.000 1.083 150 N CA 0.913 53.943 53.050 -0.033 0.000 0.703 150 N CB -1.082 37.395 38.487 -0.017 0.000 1.005 150 N HN 0.400 nan 8.380 nan 0.000 0.550 151 V N -2.879 116.996 119.914 -0.066 0.000 2.732 151 V HA 0.594 4.714 4.120 0.001 0.000 0.310 151 V C 0.451 176.503 176.094 -0.070 0.000 1.053 151 V CA -1.064 61.200 62.300 -0.060 0.000 0.957 151 V CB 2.091 33.840 31.823 -0.125 0.000 1.018 151 V HN 0.085 nan 8.190 nan 0.000 0.452 152 D N 2.820 123.223 120.400 0.006 0.000 2.453 152 D HA 0.261 4.901 4.640 0.001 0.000 0.223 152 D C 1.250 177.589 176.300 0.065 0.000 1.183 152 D CA -0.239 53.776 54.000 0.025 0.000 0.933 152 D CB 0.865 41.697 40.800 0.054 0.000 1.038 152 D HN 0.511 nan 8.370 nan 0.000 0.513 153 R N 1.284 121.760 120.500 -0.041 0.000 2.152 153 R HA -0.103 4.238 4.340 0.001 0.000 0.232 153 R C 1.882 178.280 176.300 0.165 0.000 1.117 153 R CA 0.756 56.837 56.100 -0.031 0.000 0.981 153 R CB -0.491 29.725 30.300 -0.140 0.000 0.870 153 R HN 0.412 nan 8.270 nan 0.000 0.451 154 S N 0.109 115.868 115.700 0.098 0.000 2.481 154 S HA -0.080 4.390 4.470 0.001 0.000 0.231 154 S C 1.623 176.284 174.600 0.102 0.000 0.996 154 S CA 1.212 59.464 58.200 0.087 0.000 0.942 154 S CB -0.336 62.892 63.200 0.048 0.000 0.768 154 S HN 0.391 nan 8.310 nan 0.000 0.520 155 T N -0.272 114.365 114.554 0.139 0.000 3.278 155 T HA 0.624 4.975 4.350 0.001 0.000 0.251 155 T C 0.470 175.223 174.700 0.087 0.000 1.039 155 T CA -0.039 62.123 62.100 0.103 0.000 0.935 155 T CB -0.338 68.588 68.868 0.096 0.000 1.034 155 T HN 0.501 nan 8.240 nan 0.000 0.575 156 A N 1.951 124.839 122.820 0.113 0.000 2.520 156 A HA 0.421 4.741 4.320 0.001 0.000 0.245 156 A C 0.322 177.836 177.584 -0.117 0.000 1.072 156 A CA -0.152 51.839 52.037 -0.077 0.000 0.761 156 A CB 0.187 19.196 19.000 0.015 0.000 1.004 156 A HN 0.555 nan 8.150 nan 0.000 0.499 157 Q N 1.605 121.281 119.800 -0.207 0.000 2.353 157 Q HA 0.403 4.743 4.340 0.001 0.000 0.268 157 Q C -0.969 174.932 176.000 -0.165 0.000 1.045 157 Q CA -0.336 55.385 55.803 -0.138 0.000 0.811 157 Q CB 2.265 30.940 28.738 -0.105 0.000 1.305 157 Q HN 0.858 nan 8.270 nan 0.000 0.447 158 Q N 1.303 121.038 119.800 -0.107 0.000 2.309 158 Q HA 0.669 5.009 4.340 0.001 0.000 0.264 158 Q C -1.137 174.823 176.000 -0.068 0.000 1.008 158 Q CA -0.904 54.842 55.803 -0.095 0.000 0.853 158 Q CB 2.287 30.983 28.738 -0.069 0.000 1.314 158 Q HN 0.327 nan 8.270 nan 0.000 0.448 159 L N 1.338 122.523 121.223 -0.063 0.000 2.409 159 L HA 0.701 5.042 4.340 0.001 0.000 0.272 159 L C -1.560 175.289 176.870 -0.035 0.000 0.980 159 L CA -0.383 54.431 54.840 -0.044 0.000 0.826 159 L CB 1.807 43.840 42.059 -0.044 0.000 1.268 159 L HN 0.700 nan 8.230 nan 0.000 0.407 160 A N 5.151 127.955 122.820 -0.026 0.000 2.276 160 A HA 0.730 5.050 4.320 0.001 0.000 0.300 160 A C -0.947 176.627 177.584 -0.017 0.000 1.235 160 A CA -0.395 51.630 52.037 -0.020 0.000 0.867 160 A CB 0.554 19.545 19.000 -0.015 0.000 1.137 160 A HN 0.560 nan 8.150 nan 0.000 0.527 161 V N 2.666 122.571 119.914 -0.015 0.000 2.540 161 V HA 0.585 4.705 4.120 0.001 0.000 0.302 161 V C 0.014 176.103 176.094 -0.009 0.000 1.035 161 V CA -0.370 61.922 62.300 -0.012 0.000 0.873 161 V CB 2.098 33.913 31.823 -0.013 0.000 0.992 161 V HN 0.909 nan 8.190 nan 0.000 0.428 162 T N 3.895 118.444 114.554 -0.008 0.000 2.824 162 T HA 0.692 5.043 4.350 0.001 0.000 0.282 162 T C -0.697 174.000 174.700 -0.005 0.000 0.993 162 T CA -0.454 61.642 62.100 -0.006 0.000 0.967 162 T CB 1.696 70.561 68.868 -0.005 0.000 0.960 162 T HN 0.371 nan 8.240 nan 0.000 0.441 163 V N 2.702 122.613 119.914 -0.004 0.000 2.577 163 V HA 0.773 4.893 4.120 0.001 0.000 0.303 163 V C 0.906 176.999 176.094 -0.002 0.000 1.042 163 V CA 0.064 62.362 62.300 -0.003 0.000 0.872 163 V CB 1.025 32.846 31.823 -0.003 0.000 0.998 163 V HN 1.248 nan 8.190 nan 0.000 0.423 164 G N 5.021 113.819 108.800 -0.002 0.000 2.583 164 G HA2 -0.289 3.671 3.960 0.001 0.000 0.292 164 G HA3 -0.289 3.671 3.960 0.001 0.000 0.292 164 G C 0.374 175.273 174.900 -0.002 0.000 1.203 164 G CA 0.672 45.770 45.100 -0.002 0.000 0.987 164 G HN 0.699 nan 8.290 nan 0.000 0.554 165 N N 0.479 119.178 118.700 -0.001 0.000 2.321 165 N HA 0.370 5.111 4.740 0.001 0.000 0.242 165 N C -0.280 175.229 175.510 -0.001 0.000 1.141 165 N CA 0.366 53.415 53.050 -0.001 0.000 0.864 165 N CB 0.874 39.360 38.487 -0.001 0.000 1.100 165 N HN 0.435 nan 8.380 nan 0.000 0.510 166 V N 0.843 120.756 119.914 -0.001 0.000 2.384 166 V HA 0.375 4.495 4.120 0.001 0.000 0.287 166 V C 0.134 176.226 176.094 -0.002 0.000 1.020 166 V CA -0.487 61.812 62.300 -0.001 0.000 0.850 166 V CB 1.678 33.500 31.823 -0.001 0.000 0.987 166 V HN -0.009 nan 8.190 nan 0.000 0.436 167 T N 4.991 119.543 114.554 -0.002 0.000 2.779 167 T HA 0.667 5.017 4.350 0.001 0.000 0.280 167 T C -0.234 174.464 174.700 -0.004 0.000 0.987 167 T CA -0.423 61.675 62.100 -0.004 0.000 0.966 167 T CB 1.576 70.441 68.868 -0.004 0.000 0.933 167 T HN 0.717 nan 8.240 nan 0.000 0.442 168 V N 0.843 120.753 119.914 -0.005 0.000 3.074 168 V HA 0.731 4.851 4.120 0.001 0.000 0.314 168 V C -1.087 175.001 176.094 -0.010 0.000 1.117 168 V CA -1.251 61.045 62.300 -0.005 0.000 1.014 168 V CB 1.871 33.692 31.823 -0.003 0.000 1.057 168 V HN 0.644 nan 8.190 nan 0.000 0.438 169 I N 3.023 123.587 120.570 -0.010 0.000 2.339 169 I HA 0.496 4.667 4.170 0.001 0.000 0.290 169 I C -0.275 175.827 176.117 -0.024 0.000 0.994 169 I CA -0.516 60.774 61.300 -0.018 0.000 1.191 169 I CB 1.152 39.143 38.000 -0.015 0.000 1.343 169 I HN 0.581 nan 8.210 nan 0.000 0.458 170 I N 5.831 126.379 120.570 -0.038 0.000 2.328 170 I HA 0.225 4.396 4.170 0.001 0.000 0.287 170 I C 0.163 176.221 176.117 -0.098 0.000 1.012 170 I CA -0.220 61.049 61.300 -0.051 0.000 1.195 170 I CB 1.457 39.432 38.000 -0.042 0.000 1.350 170 I HN 0.479 nan 8.210 nan 0.000 0.464 171 T N 4.560 119.032 114.554 -0.136 0.000 2.837 171 T HA 0.389 4.740 4.350 0.001 0.000 0.285 171 T C -0.501 173.924 174.700 -0.460 0.000 0.984 171 T CA -0.578 61.345 62.100 -0.295 0.000 1.049 171 T CB 1.151 69.838 68.868 -0.302 0.000 0.947 171 T HN 0.630 nan 8.240 nan 0.000 0.472 172 D N 0.901 120.960 120.400 -0.568 0.000 2.527 172 D HA 0.643 5.283 4.640 0.001 0.000 0.233 172 D C -1.116 174.756 176.300 -0.714 0.000 1.063 172 D CA -0.795 52.884 54.000 -0.534 0.000 0.880 172 D CB 0.807 41.490 40.800 -0.196 0.000 1.457 172 D HN 0.341 nan 8.370 nan 0.000 0.475 173 F N -0.619 119.331 119.950 -0.000 0.000 2.593 173 F HA 0.507 5.034 4.527 -0.000 0.000 0.320 173 F C 0.726 176.526 175.800 -0.000 0.000 1.060 173 F CA -1.104 56.896 58.000 -0.000 0.000 0.940 173 F CB 1.877 40.877 39.000 -0.000 0.000 1.268 173 F HN -0.011 nan 8.300 nan 0.000 0.475 174 K N 0.301 120.816 120.400 0.192 0.000 2.109 174 K HA 0.372 4.692 4.320 0.001 0.000 0.243 174 K C -0.687 175.972 176.600 0.098 0.000 1.006 174 K CA -0.941 55.411 56.287 0.108 0.000 0.917 174 K CB 0.831 33.372 32.500 0.069 0.000 1.081 174 K HN 0.570 nan 8.250 nan 0.000 0.468 175 E N 1.548 121.783 120.200 0.060 0.000 2.373 175 E HA 0.029 4.379 4.350 0.001 0.000 0.267 175 E C -0.260 176.357 176.600 0.028 0.000 1.032 175 E CA -0.032 56.391 56.400 0.038 0.000 0.889 175 E CB 0.781 30.497 29.700 0.027 0.000 0.984 175 E HN 0.215 nan 8.360 nan 0.000 0.425 176 K N 0.000 120.408 120.400 0.013 0.000 2.780 176 K HA 0.000 4.320 4.320 0.001 0.000 0.191 176 K CA 0.000 56.291 56.287 0.007 0.000 0.838 176 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543