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 2g4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.931 174.900 0.051 0.000 0.946 1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 2 I N 0.103 120.641 120.570 -0.052 0.000 2.286 2 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 2 I C 2.473 178.536 176.117 -0.090 0.000 1.115 2 I CA 1.359 62.559 61.300 -0.166 0.000 1.392 2 I CB -0.016 37.637 38.000 -0.578 0.000 1.065 2 I HN 0.244 nan 8.210 nan 0.000 0.418 3 V N 0.908 120.778 119.914 -0.074 0.000 2.358 3 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 3 V C 2.331 178.415 176.094 -0.015 0.000 1.047 3 V CA 1.904 64.177 62.300 -0.044 0.000 1.035 3 V CB -0.673 31.127 31.823 -0.038 0.000 0.658 3 V HN 0.404 nan 8.190 nan 0.000 0.452 4 E N -0.115 120.085 120.200 -0.001 0.000 2.077 4 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 4 E C 2.289 178.902 176.600 0.021 0.000 0.989 4 E CA 1.075 57.482 56.400 0.012 0.000 0.800 4 E CB -0.290 29.422 29.700 0.020 0.000 0.746 4 E HN 0.498 nan 8.360 nan 0.000 0.452 5 Q N -1.326 118.494 119.800 0.033 0.000 2.269 5 Q HA 0.089 4.429 4.340 -0.000 0.000 0.201 5 Q C 1.617 177.642 176.000 0.043 0.000 0.946 5 Q CA 0.709 56.542 55.803 0.051 0.000 0.877 5 Q CB 0.182 28.976 28.738 0.094 0.000 0.963 5 Q HN 0.320 nan 8.270 nan 0.000 0.472 6 c N -1.868 116.746 118.600 0.023 0.000 3.545 6 c HA 0.233 4.802 4.570 -0.000 0.000 0.368 6 c C 2.391 176.482 174.090 0.002 0.000 1.400 6 c CA -0.551 55.788 56.329 0.016 0.000 1.848 6 c CB -0.292 42.222 42.510 0.008 0.000 2.576 6 c HN 0.618 nan 8.230 nan 0.000 0.683 7 C N 0.499 119.796 119.300 -0.005 0.000 2.519 7 C HA 0.067 4.527 4.460 -0.000 0.000 0.297 7 C C 2.762 177.751 174.990 -0.002 0.000 1.414 7 C CA 1.372 60.386 59.018 -0.007 0.000 1.893 7 C CB -0.918 26.812 27.740 -0.017 0.000 2.134 7 C HN 0.538 nan 8.230 nan 0.000 0.580 8 T N 1.212 115.766 114.554 -0.000 0.000 2.995 8 T HA 0.059 4.409 4.350 -0.000 0.000 0.269 8 T C 0.757 175.461 174.700 0.006 0.000 1.091 8 T CA 1.221 63.322 62.100 0.002 0.000 1.128 8 T CB -0.243 68.627 68.868 0.003 0.000 0.891 8 T HN 0.797 nan 8.240 nan 0.000 0.492 9 S N -0.316 115.390 115.700 0.010 0.000 2.740 9 S HA 0.656 5.126 4.470 -0.000 0.000 0.300 9 S C -0.662 173.947 174.600 0.016 0.000 1.147 9 S CA -1.131 57.077 58.200 0.013 0.000 0.871 9 S CB 1.086 64.295 63.200 0.015 0.000 1.173 9 S HN 0.164 nan 8.310 nan 0.000 0.510 10 I N 1.454 122.034 120.570 0.017 0.000 2.471 10 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 10 I C 0.922 177.057 176.117 0.030 0.000 1.079 10 I CA -0.408 60.904 61.300 0.020 0.000 1.398 10 I CB 0.394 38.404 38.000 0.016 0.000 1.403 10 I HN 0.724 nan 8.210 nan 0.000 0.530 11 c N 5.481 124.100 118.600 0.033 0.000 2.705 11 c HA 0.494 5.064 4.570 -0.000 0.000 0.365 11 c C 0.745 174.870 174.090 0.058 0.000 1.353 11 c CA -0.097 56.262 56.329 0.049 0.000 2.339 11 c CB 0.066 42.601 42.510 0.041 0.000 2.576 11 c HN 0.931 nan 8.230 nan 0.000 0.716 12 S N 1.841 117.590 115.700 0.083 0.000 2.588 12 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 12 S C 0.010 174.673 174.600 0.105 0.000 1.130 12 S CA -0.688 57.566 58.200 0.091 0.000 0.855 12 S CB 1.231 64.495 63.200 0.106 0.000 1.116 12 S HN 0.761 nan 8.310 nan 0.000 0.472 13 L N 1.276 122.555 121.223 0.093 0.000 2.083 13 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 13 L C 2.098 179.026 176.870 0.097 0.000 1.083 13 L CA 1.975 56.864 54.840 0.081 0.000 0.752 13 L CB -1.307 40.788 42.059 0.062 0.000 0.899 13 L HN 0.921 nan 8.230 nan 0.000 0.433 14 Y N 0.002 120.313 120.300 0.018 0.000 2.128 14 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 14 Y C 2.550 178.458 175.900 0.012 0.000 1.154 14 Y CA 2.318 60.423 58.100 0.009 0.000 1.149 14 Y CB -0.190 38.273 38.460 0.004 0.000 0.976 14 Y HN 0.347 nan 8.280 nan 0.000 0.505 15 Q N -0.054 119.905 119.800 0.265 0.000 2.079 15 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 15 Q C 2.407 178.493 176.000 0.143 0.000 0.974 15 Q CA 1.658 57.578 55.803 0.195 0.000 0.840 15 Q CB -0.175 28.718 28.738 0.259 0.000 0.898 15 Q HN 0.541 nan 8.270 nan 0.000 0.430 16 L N 0.758 122.067 121.223 0.143 0.000 2.042 16 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 16 L C 2.200 179.130 176.870 0.100 0.000 1.076 16 L CA 1.237 56.176 54.840 0.165 0.000 0.749 16 L CB -0.354 41.761 42.059 0.093 0.000 0.893 16 L HN 0.287 nan 8.230 nan 0.000 0.432 17 E N -0.112 120.075 120.200 -0.022 0.000 2.204 17 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 17 E C 1.664 178.159 176.600 -0.175 0.000 0.990 17 E CA 0.673 57.021 56.400 -0.086 0.000 0.821 17 E CB -0.081 29.549 29.700 -0.116 0.000 0.750 17 E HN 0.478 nan 8.360 nan 0.000 0.477 18 N N -0.014 118.505 118.700 -0.302 0.000 2.443 18 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 18 N C 0.807 175.986 175.510 -0.552 0.000 1.037 18 N CA 0.940 53.714 53.050 -0.461 0.000 0.896 18 N CB -0.054 38.078 38.487 -0.591 0.000 0.959 18 N HN 0.355 nan 8.380 nan 0.000 0.442 19 Y N -0.369 119.891 120.300 -0.067 0.000 2.457 19 Y HA 0.212 4.762 4.550 -0.000 0.000 0.263 19 Y C 0.956 176.834 175.900 -0.037 0.000 1.164 19 Y CA -0.676 57.400 58.100 -0.041 0.000 1.274 19 Y CB 0.067 38.511 38.460 -0.027 0.000 1.097 19 Y HN -0.111 nan 8.280 nan 0.000 0.523 20 C N 1.683 121.005 119.300 0.038 0.000 2.652 20 C HA 0.071 4.531 4.460 -0.000 0.000 0.412 20 C C 0.918 175.905 174.990 -0.005 0.000 1.294 20 C CA -0.947 58.081 59.018 0.016 0.000 2.127 20 C CB -0.706 27.029 27.740 -0.009 0.000 2.691 20 C HN 0.496 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.702 118.700 0.003 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667