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 1ncp_1_C DATA FIRST_RESID 22 DATA SEQUENCE KGCWKCGKEG HQMKDCTE 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 22 K HA 0.000 4.332 4.320 0.020 0.000 0.191 22 K C 0.000 176.583 176.600 -0.028 0.000 0.988 22 K CA 0.000 56.289 56.287 0.004 0.000 0.838 22 K CB 0.000 32.515 32.500 0.025 0.000 1.064 23 G N 0.409 109.191 108.800 -0.031 0.000 2.825 23 G HA2 0.012 3.918 3.960 -0.090 0.000 0.100 23 G HA3 0.012 3.897 3.960 -0.126 0.000 0.100 23 G C -2.200 172.648 174.900 -0.086 0.000 1.195 23 G CA 0.846 45.892 45.100 -0.090 0.000 1.317 23 G HN -0.119 8.178 8.290 0.013 0.000 0.632 24 C N 1.383 120.588 119.300 -0.159 0.000 2.329 24 C HA 0.491 5.035 4.460 0.002 -0.083 0.329 24 C C 0.157 175.135 174.990 -0.021 0.000 1.275 24 C CA -1.155 57.813 59.018 -0.083 0.000 1.726 24 C CB 0.842 28.464 27.740 -0.197 0.000 2.291 24 C HN -0.007 8.101 8.230 -0.202 0.000 0.514 25 W N 5.804 127.095 121.300 -0.016 0.000 3.256 25 W HA 0.020 4.674 4.660 -0.010 0.000 0.269 25 W C -0.220 176.305 176.519 0.012 0.000 1.310 25 W CA 1.410 58.753 57.345 -0.003 0.000 1.673 25 W CB 0.434 29.894 29.460 -0.001 0.000 1.115 25 W HN 0.532 8.887 8.180 0.292 0.000 0.686 26 K N -0.415 120.100 120.400 0.191 0.000 2.167 26 K HA -0.035 4.391 4.320 0.176 0.000 0.214 26 K C 1.066 177.712 176.600 0.078 0.000 1.024 26 K CA 1.718 58.095 56.287 0.150 0.000 0.951 26 K CB 1.446 34.035 32.500 0.148 0.000 0.907 26 K HN -0.351 7.916 8.250 0.162 0.081 0.459 27 C N -5.825 113.525 119.300 0.084 0.000 2.551 27 C HA 0.397 4.877 4.460 0.033 0.000 0.277 27 C C 1.067 176.052 174.990 -0.008 0.000 1.349 27 C CA -0.482 58.566 59.018 0.051 0.000 1.750 27 C CB 1.391 29.189 27.740 0.096 0.000 2.058 27 C HN -0.020 8.292 8.230 0.137 0.000 0.518 28 G N 1.497 110.269 108.800 -0.046 0.000 2.308 28 G HA2 -0.330 3.683 3.960 -0.189 0.000 0.221 28 G HA3 -0.330 3.559 3.960 -0.119 0.000 0.221 28 G C -0.827 174.005 174.900 -0.115 0.000 1.032 28 G CA -0.182 44.844 45.100 -0.123 0.000 0.623 28 G HN -0.557 7.722 8.290 -0.019 0.000 0.506 29 K N 2.213 122.578 120.400 -0.060 0.000 2.477 29 K HA -0.297 4.000 4.320 -0.038 0.000 0.275 29 K C -0.603 175.898 176.600 -0.166 0.000 1.054 29 K CA 0.545 56.799 56.287 -0.055 0.000 1.135 29 K CB 0.397 32.952 32.500 0.091 0.000 0.854 29 K HN -0.441 7.730 8.250 -0.001 0.078 0.484 30 E N 5.575 125.708 120.200 -0.112 0.000 1.932 30 E HA -0.108 4.146 4.350 -0.160 0.000 0.275 30 E C -0.587 175.957 176.600 -0.095 0.000 1.159 30 E CA 0.146 56.475 56.400 -0.119 0.000 0.905 30 E CB -0.545 29.108 29.700 -0.078 0.000 1.059 30 E HN 0.256 8.571 8.360 -0.075 0.000 0.400 31 G N 7.696 116.410 108.800 -0.144 0.000 4.339 31 G HA2 -0.085 3.858 3.960 -0.027 0.000 0.163 31 G HA3 -0.085 3.877 3.960 0.003 0.000 0.163 31 G C -0.890 173.983 174.900 -0.045 0.000 1.118 31 G CA 0.523 45.592 45.100 -0.052 0.000 1.022 31 G HN 0.250 8.390 8.290 -0.251 0.000 0.337 32 H N 2.007 121.082 119.070 0.009 0.000 2.488 32 H HA 0.406 4.971 4.556 0.015 0.000 0.347 32 H C -1.043 174.300 175.328 0.024 0.000 1.174 32 H CA -1.332 54.725 56.048 0.015 0.000 1.307 32 H CB 1.678 31.448 29.762 0.014 0.000 1.517 32 H HN 0.024 8.141 8.280 -0.272 0.000 0.554 33 Q N -0.636 119.211 119.800 0.078 0.000 2.798 33 Q HA -0.078 4.398 4.340 -0.016 -0.145 0.439 33 Q C 0.628 176.713 176.000 0.140 0.000 1.114 33 Q CA 0.524 56.358 55.803 0.052 0.000 0.485 33 Q CB 1.136 29.916 28.738 0.070 0.000 5.061 33 Q HN 0.161 8.520 8.270 0.148 0.000 0.311 34 M N -8.367 111.317 119.600 0.141 0.000 2.625 34 M HA 0.432 5.037 4.480 0.207 0.000 0.396 34 M C -0.223 176.145 176.300 0.114 0.000 1.174 34 M CA 0.382 55.776 55.300 0.156 0.000 0.898 34 M CB 0.410 33.095 32.600 0.141 0.000 1.450 34 M HN -0.239 8.116 8.290 0.107 0.000 0.522 35 K N 0.230 120.694 120.400 0.106 0.000 2.262 35 K HA 0.107 4.458 4.320 0.052 0.000 0.200 35 K C 0.307 176.937 176.600 0.050 0.000 1.058 35 K CA 1.288 57.614 56.287 0.064 0.000 0.974 35 K CB 0.828 33.359 32.500 0.052 0.000 0.910 35 K HN -0.334 7.930 8.250 0.130 0.065 0.484 36 D N -0.091 120.343 120.400 0.057 0.000 3.058 36 D HA 0.108 4.745 4.640 -0.005 0.000 0.272 36 D C -1.382 174.870 176.300 -0.080 0.000 1.350 36 D CA -0.561 53.439 54.000 -0.000 0.000 0.863 36 D CB -0.647 40.153 40.800 0.000 0.000 1.064 36 D HN -0.180 8.249 8.370 0.098 0.000 0.488 37 C N 1.141 120.416 119.300 -0.043 0.000 2.447 37 C HA 0.285 4.515 4.460 -0.382 0.000 0.402 37 C C 0.222 175.168 174.990 -0.073 0.000 1.356 37 C CA -1.185 57.758 59.018 -0.124 0.000 1.712 37 C CB -2.388 25.389 27.740 0.063 0.000 2.540 37 C HN 0.009 8.181 8.230 0.019 0.070 0.593 38 T N -0.861 113.645 114.554 -0.079 0.000 3.169 38 T HA 0.014 4.349 4.350 -0.025 0.000 0.250 38 T C -0.102 174.567 174.700 -0.052 0.000 1.111 38 T CA 0.227 62.300 62.100 -0.045 0.000 1.010 38 T CB -0.078 68.770 68.868 -0.033 0.000 0.984 38 T HN 0.276 8.383 8.240 -0.099 0.073 0.537 39 E N 0.000 120.150 120.200 -0.084 0.000 0.000 39 E HA 0.000 4.321 4.350 -0.048 0.000 0.000 39 E CA 0.000 56.360 56.400 -0.067 0.000 0.000 39 E CB 0.000 29.641 29.700 -0.098 0.000 0.000 39 E HN 0.000 8.186 8.360 -0.129 0.097 0.000