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 2csa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGTEAETENF VHPTGSSRS 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 S HA 0.000 4.474 4.470 0.007 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 G N 5.282 114.088 108.800 0.010 0.000 4.610 2 G HA2 -0.380 3.586 3.960 0.009 0.000 0.323 2 G HA3 -0.380 3.587 3.960 0.011 0.000 0.323 2 G C -0.962 173.947 174.900 0.014 0.000 1.377 2 G CA 0.222 45.329 45.100 0.011 0.000 1.023 2 G HN 0.248 8.543 8.290 0.009 0.000 0.755 3 T N 0.362 114.926 114.554 0.018 0.000 0.547 3 T HA -0.215 4.152 4.350 0.029 0.000 0.773 3 T C -1.032 173.680 174.700 0.021 0.000 0.992 3 T CA 0.519 62.633 62.100 0.023 0.000 4.073 3 T CB -0.276 68.607 68.868 0.024 0.000 2.301 3 T HN -0.132 8.100 8.240 0.017 0.019 0.397 4 E N 3.221 123.435 120.200 0.024 0.000 3.027 4 E HA -0.038 4.322 4.350 0.016 0.000 0.221 4 E C -0.030 176.582 176.600 0.021 0.000 1.070 4 E CA -0.090 56.321 56.400 0.019 0.000 1.705 4 E CB 0.507 30.217 29.700 0.016 0.000 1.998 4 E HN 0.054 8.433 8.360 0.030 0.000 0.976 5 A N 1.004 123.842 122.820 0.029 0.000 2.250 5 A HA -0.042 4.291 4.320 0.021 0.000 0.284 5 A C 1.440 179.040 177.584 0.026 0.000 1.269 5 A CA -0.165 51.889 52.037 0.029 0.000 0.834 5 A CB 0.329 19.356 19.000 0.045 0.000 1.146 5 A HN -0.351 7.819 8.150 0.033 0.000 0.509 6 E N -2.921 117.290 120.200 0.018 0.000 2.160 6 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 6 E C 0.661 177.274 176.600 0.021 0.000 0.991 6 E CA 2.127 58.529 56.400 0.003 0.000 0.810 6 E CB 0.086 29.767 29.700 -0.032 0.000 0.742 6 E HN 0.143 8.513 8.360 0.017 0.000 0.466 7 T N -4.362 110.227 114.554 0.058 0.000 3.676 7 T HA -0.042 4.347 4.350 0.066 0.000 0.305 7 T C -0.874 173.906 174.700 0.134 0.000 0.871 7 T CA 0.413 62.569 62.100 0.092 0.000 1.057 7 T CB 0.511 69.444 68.868 0.109 0.000 1.136 7 T HN -0.632 7.622 8.240 0.069 0.027 0.560 8 E N 0.116 120.436 120.200 0.200 0.000 2.586 8 E HA -0.245 4.259 4.350 0.256 0.000 0.259 8 E C -2.537 174.154 176.600 0.152 0.000 1.107 8 E CA 0.489 57.004 56.400 0.191 0.000 0.754 8 E CB -0.383 29.377 29.700 0.099 0.000 1.335 8 E HN 0.109 8.596 8.360 0.213 0.000 0.411 9 N N -2.954 115.898 118.700 0.253 0.000 3.193 9 N HA 0.052 4.742 4.740 -0.083 0.000 0.234 9 N C -2.389 173.251 175.510 0.216 0.000 1.267 9 N CA 0.297 53.402 53.050 0.091 0.000 0.875 9 N CB 0.602 39.123 38.487 0.056 0.000 1.592 9 N HN -0.462 8.174 8.380 0.467 0.025 0.648 10 F N -0.341 119.621 119.950 0.019 0.000 2.072 10 F HA 0.398 4.928 4.527 0.004 0.000 0.284 10 F C -1.560 174.236 175.800 -0.006 0.000 0.941 10 F CA 1.249 59.254 58.000 0.008 0.000 1.151 10 F CB 0.301 39.309 39.000 0.014 0.000 1.308 10 F HN -0.301 7.615 8.300 -0.641 0.000 0.677 11 V N -3.463 116.093 119.914 -0.598 0.000 3.339 11 V HA 0.102 4.097 4.120 -0.209 0.000 0.201 11 V C -0.268 175.532 176.094 -0.491 0.000 1.489 11 V CA 0.560 62.645 62.300 -0.358 0.000 1.228 11 V CB 0.645 32.395 31.823 -0.122 0.000 1.152 11 V HN -0.421 6.685 8.190 -1.805 0.000 0.519 12 H N -0.964 117.667 119.070 -0.732 0.000 2.276 12 H HA 0.169 4.582 4.556 -0.238 0.000 0.307 12 H C -0.145 174.949 175.328 -0.390 0.000 1.061 12 H CA 3.095 58.886 56.048 -0.427 0.000 1.336 12 H CB -0.773 28.823 29.762 -0.276 0.000 1.396 12 H HN -0.044 7.453 8.280 -1.305 0.000 0.503 13 P HA 0.015 4.371 4.420 -0.107 0.000 0.241 13 P C -0.659 176.534 177.300 -0.179 0.000 1.191 13 P CA 0.231 63.209 63.100 -0.204 0.000 0.771 13 P CB -0.024 31.591 31.700 -0.141 0.000 0.929 14 T N 0.939 115.340 114.554 -0.255 0.000 2.758 14 T HA -0.184 4.100 4.350 -0.110 0.000 0.281 14 T C -0.416 174.230 174.700 -0.091 0.000 0.963 14 T CA 2.173 64.183 62.100 -0.151 0.000 1.201 14 T CB -0.718 68.055 68.868 -0.158 0.000 0.906 14 T HN -0.127 7.798 8.240 -0.408 0.071 0.528 15 G N 5.932 114.698 108.800 -0.057 0.000 2.277 15 G HA2 -0.034 3.906 3.960 -0.033 0.000 0.272 15 G HA3 -0.034 3.902 3.960 -0.041 0.000 0.272 15 G C -1.680 173.205 174.900 -0.025 0.000 1.692 15 G CA -0.064 45.013 45.100 -0.038 0.000 0.926 15 G HN -0.655 7.606 8.290 -0.049 0.000 0.720 16 S N 1.630 117.320 115.700 -0.018 0.000 2.527 16 S HA 0.114 4.578 4.470 -0.010 0.000 0.227 16 S C 1.150 175.744 174.600 -0.010 0.000 1.059 16 S CA 0.477 58.670 58.200 -0.011 0.000 0.919 16 S CB 0.980 64.175 63.200 -0.008 0.000 0.805 16 S HN 0.253 8.552 8.310 -0.018 0.000 0.500 17 S N 2.528 118.221 115.700 -0.011 0.000 2.361 17 S HA -0.137 4.329 4.470 -0.007 0.000 0.214 17 S C 1.266 175.860 174.600 -0.009 0.000 1.034 17 S CA 2.220 60.415 58.200 -0.009 0.000 1.025 17 S CB 0.430 63.624 63.200 -0.010 0.000 0.996 17 S HN 0.049 8.351 8.310 -0.013 0.000 0.422 18 R N -1.154 119.339 120.500 -0.011 0.000 2.049 18 R HA -0.002 4.332 4.340 -0.009 0.000 0.202 18 R C -0.070 176.222 176.300 -0.013 0.000 1.306 18 R CA 0.454 56.548 56.100 -0.011 0.000 1.107 18 R CB 0.711 31.005 30.300 -0.009 0.000 0.996 18 R HN -0.239 8.023 8.270 -0.013 0.000 0.469 19 S N 0.000 115.690 115.700 -0.017 0.000 2.498 19 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 19 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 19 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 19 S HN 0.000 8.300 8.310 -0.017 0.000 0.517