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 1erf_9_A DATA FIRST_RESID 1 DATA SEQUENCE AVGIGALFLG FLGAAGSTMG ARS 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 A HA 0.000 4.341 4.320 0.034 0.000 0.244 1 A C 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 V N 2.767 122.690 119.914 0.015 0.000 2.372 2 V HA -0.090 4.040 4.120 0.018 0.000 0.261 2 V C 0.438 176.541 176.094 0.015 0.000 1.055 2 V CA 0.524 62.833 62.300 0.015 0.000 0.930 2 V CB -0.585 31.243 31.823 0.009 0.000 1.031 2 V HN 0.103 8.298 8.190 0.009 0.000 0.479 3 G N 8.112 116.925 108.800 0.022 0.000 4.526 3 G HA2 -0.429 3.546 3.960 0.024 0.000 0.217 3 G HA3 -0.429 3.541 3.960 0.016 0.000 0.217 3 G C 0.602 175.522 174.900 0.033 0.000 1.428 3 G CA 1.106 46.220 45.100 0.023 0.000 0.928 3 G HN 0.274 8.579 8.290 0.026 0.000 0.639 4 I N 0.788 121.374 120.570 0.026 0.000 2.286 4 I HA -0.181 4.013 4.170 0.040 0.000 0.248 4 I C 1.017 177.181 176.117 0.079 0.000 1.115 4 I CA 2.690 64.010 61.300 0.033 0.000 1.392 4 I CB -0.448 37.550 38.000 -0.003 0.000 1.065 4 I HN -0.364 7.797 8.210 0.015 0.058 0.418 5 G N -0.538 108.306 108.800 0.073 0.000 2.421 5 G HA2 -0.323 3.737 3.960 0.166 0.000 0.216 5 G HA3 -0.323 3.767 3.960 0.088 -0.077 0.216 5 G C 0.878 175.862 174.900 0.139 0.000 1.171 5 G CA 1.892 47.064 45.100 0.120 0.000 0.775 5 G HN 0.135 8.374 8.290 0.046 0.079 0.543 6 A N 2.179 125.054 122.820 0.091 0.000 1.902 6 A HA -0.211 4.152 4.320 0.071 0.000 0.217 6 A C 1.913 179.549 177.584 0.087 0.000 1.181 6 A CA 2.651 54.733 52.037 0.076 0.000 0.623 6 A CB -0.775 18.255 19.000 0.050 0.000 0.818 6 A HN -0.529 7.664 8.150 0.071 0.000 0.443 7 L N -1.269 120.011 121.223 0.094 0.000 2.017 7 L HA -0.336 4.054 4.340 0.083 0.000 0.208 7 L C 1.499 178.470 176.870 0.168 0.000 1.073 7 L CA 3.043 57.944 54.840 0.102 0.000 0.745 7 L CB -0.262 41.839 42.059 0.069 0.000 0.894 7 L HN -0.115 8.165 8.230 0.084 0.000 0.432 8 F N -0.544 119.439 119.950 0.055 0.000 2.134 8 F HA -0.440 4.188 4.527 0.168 0.000 0.299 8 F C 1.519 177.418 175.800 0.165 0.000 1.097 8 F CA 3.890 61.963 58.000 0.121 0.000 1.264 8 F CB 0.196 39.236 39.000 0.067 0.000 1.001 8 F HN -0.352 8.116 8.300 0.280 0.000 0.479 9 L N 0.381 121.643 121.223 0.065 0.000 2.046 9 L HA -0.414 3.857 4.340 -0.114 0.000 0.208 9 L C 1.595 178.441 176.870 -0.041 0.000 1.077 9 L CA 3.148 57.972 54.840 -0.025 0.000 0.747 9 L CB -0.516 41.568 42.059 0.041 0.000 0.896 9 L HN 0.224 8.567 8.230 0.189 0.000 0.432 10 G N -1.896 106.912 108.800 0.015 0.000 2.446 10 G HA2 -0.434 3.523 3.960 -0.006 0.000 0.217 10 G HA3 -0.434 3.552 3.960 0.043 0.000 0.217 10 G C 1.148 176.061 174.900 0.020 0.000 1.168 10 G CA 2.037 47.148 45.100 0.018 0.000 0.771 10 G HN -0.182 8.137 8.290 0.049 0.000 0.551 11 F N 3.491 123.374 119.950 -0.111 0.000 2.043 11 F HA -0.367 4.107 4.527 -0.088 0.000 0.297 11 F C 1.153 176.824 175.800 -0.216 0.000 1.121 11 F CA 2.924 60.839 58.000 -0.142 0.000 1.199 11 F CB 0.375 39.306 39.000 -0.115 0.000 0.968 11 F HN -0.419 7.990 8.300 0.180 0.000 0.478 12 L N -1.951 119.013 121.223 -0.431 0.000 2.056 12 L HA -0.266 3.690 4.340 -0.640 0.000 0.207 12 L C 2.169 178.853 176.870 -0.310 0.000 1.078 12 L CA 2.981 57.515 54.840 -0.509 0.000 0.749 12 L CB -0.251 41.428 42.059 -0.633 0.000 0.901 12 L HN 0.406 8.352 8.230 -0.296 0.106 0.433 13 G N -1.903 106.771 108.800 -0.210 0.000 2.440 13 G HA2 -0.349 3.539 3.960 -0.120 0.000 0.218 13 G HA3 -0.349 3.551 3.960 -0.100 0.000 0.218 13 G C 0.408 175.229 174.900 -0.132 0.000 1.154 13 G CA 1.902 46.920 45.100 -0.137 0.000 0.767 13 G HN -0.051 8.118 8.290 -0.202 0.000 0.552 14 A N 0.530 123.263 122.820 -0.145 0.000 1.898 14 A HA -0.146 4.115 4.320 -0.097 0.000 0.216 14 A C 1.455 178.934 177.584 -0.175 0.000 1.181 14 A CA 1.879 53.836 52.037 -0.134 0.000 0.620 14 A CB -0.183 18.753 19.000 -0.107 0.000 0.819 14 A HN -0.561 7.494 8.150 -0.158 0.000 0.442 15 A N -1.707 120.946 122.820 -0.278 0.000 1.872 15 A HA -0.057 4.131 4.320 -0.220 0.000 0.214 15 A C 0.948 178.416 177.584 -0.195 0.000 1.187 15 A CA 0.421 52.289 52.037 -0.281 0.000 0.614 15 A CB 0.692 19.399 19.000 -0.489 0.000 0.826 15 A HN -0.410 7.525 8.150 -0.358 0.000 0.442 16 G N -0.701 107.987 108.800 -0.186 0.000 2.963 16 G HA2 -0.219 3.675 3.960 -0.110 0.000 0.262 16 G HA3 -0.219 3.681 3.960 -0.099 0.000 0.262 16 G C -0.964 173.873 174.900 -0.105 0.000 1.043 16 G CA -0.006 45.020 45.100 -0.123 0.000 1.223 16 G HN -0.172 7.981 8.290 -0.229 0.000 0.574 17 S N -0.133 115.504 115.700 -0.105 0.000 2.537 17 S HA 0.220 4.664 4.470 -0.044 0.000 0.271 17 S C -0.814 173.766 174.600 -0.034 0.000 1.148 17 S CA -0.340 57.823 58.200 -0.063 0.000 0.868 17 S CB 2.614 65.776 63.200 -0.062 0.000 1.115 17 S HN -0.124 8.107 8.310 -0.132 0.000 0.461 18 T N 2.000 116.553 114.554 -0.002 0.000 3.766 18 T HA 0.080 4.443 4.350 0.022 0.000 0.327 18 T C -0.589 174.148 174.700 0.061 0.000 1.595 18 T CA -0.644 61.471 62.100 0.024 0.000 1.204 18 T CB -0.538 68.341 68.868 0.019 0.000 1.245 18 T HN 0.304 8.542 8.240 -0.004 0.000 0.875 19 M N 7.020 126.684 119.600 0.106 0.000 2.495 19 M HA 0.071 4.632 4.480 0.136 0.000 0.346 19 M C -1.219 175.219 176.300 0.230 0.000 1.251 19 M CA -1.608 53.804 55.300 0.186 0.000 1.249 19 M CB -0.968 31.797 32.600 0.275 0.000 1.229 19 M HN -0.200 8.084 8.290 0.078 0.052 0.450 20 G N 3.478 112.358 108.800 0.133 0.000 2.920 20 G HA2 0.217 4.239 3.960 0.102 0.000 0.215 20 G HA3 0.217 4.239 3.960 0.103 0.000 0.215 20 G C -1.132 173.798 174.900 0.051 0.000 1.523 20 G CA 0.925 46.085 45.100 0.100 0.000 0.667 20 G HN -0.224 8.126 8.290 0.100 0.000 1.029 21 A N 2.014 124.860 122.820 0.044 0.000 2.797 21 A HA 0.059 4.392 4.320 0.022 0.000 0.296 21 A C -0.331 177.265 177.584 0.021 0.000 1.580 21 A CA 0.073 52.126 52.037 0.027 0.000 1.277 21 A CB -2.025 16.991 19.000 0.026 0.000 1.101 21 A HN 0.174 8.355 8.150 0.052 0.000 0.562 22 R N 1.158 121.665 120.500 0.013 0.000 3.969 22 R HA 0.166 4.512 4.340 0.009 0.000 0.120 22 R C 0.666 176.965 176.300 -0.001 0.000 0.681 22 R CA -0.358 55.746 56.100 0.007 0.000 1.259 22 R CB 0.807 31.112 30.300 0.008 0.000 1.619 22 R HN 0.216 8.493 8.270 0.011 0.000 0.452 23 S N 0.000 115.696 115.700 -0.007 0.000 2.498 23 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 23 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 23 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 23 S HN 0.000 8.304 8.310 -0.010 0.000 0.517