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 3ehu_1_D DATA FIRST_RESID 26 DATA SEQUENCE QLAQQAHSNR KLMEII 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.008 176.000 0.014 0.000 1.003 26 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 26 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 27 L N 1.795 123.026 121.223 0.014 0.000 1.970 27 L HA 0.276 4.616 4.340 0.000 0.000 0.212 27 L C 2.697 179.583 176.870 0.025 0.000 1.071 27 L CA 3.705 58.555 54.840 0.017 0.000 0.751 27 L CB -0.800 41.267 42.059 0.013 0.000 0.889 27 L HN 0.752 nan 8.230 nan 0.000 0.432 28 A N -1.087 121.750 122.820 0.029 0.000 1.933 28 A HA -0.173 4.147 4.320 0.000 0.000 0.218 28 A C 2.361 179.988 177.584 0.070 0.000 1.175 28 A CA 2.214 54.278 52.037 0.045 0.000 0.628 28 A CB -1.169 17.855 19.000 0.041 0.000 0.814 28 A HN 0.635 nan 8.150 nan 0.000 0.444 29 Q N -0.561 119.268 119.800 0.049 0.000 2.119 29 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 29 Q C 2.090 178.128 176.000 0.064 0.000 0.972 29 Q CA 1.923 57.754 55.803 0.046 0.000 0.847 29 Q CB -0.790 27.954 28.738 0.010 0.000 0.903 29 Q HN 0.903 nan 8.270 nan 0.000 0.433 30 Q N -0.723 119.104 119.800 0.046 0.000 2.079 30 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 30 Q C 2.340 178.369 176.000 0.049 0.000 0.974 30 Q CA 1.620 57.447 55.803 0.040 0.000 0.840 30 Q CB -0.370 28.383 28.738 0.024 0.000 0.898 30 Q HN 0.680 nan 8.270 nan 0.000 0.430 31 A N -0.122 122.727 122.820 0.048 0.000 1.908 31 A HA -0.259 4.061 4.320 0.000 0.000 0.218 31 A C 1.768 179.376 177.584 0.041 0.000 1.181 31 A CA 1.869 53.926 52.037 0.033 0.000 0.627 31 A CB -1.022 17.991 19.000 0.023 0.000 0.818 31 A HN 0.675 nan 8.150 nan 0.000 0.445 32 H N 0.317 119.387 119.070 -0.000 0.000 2.353 32 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 32 H C 2.568 177.896 175.328 -0.000 0.000 1.090 32 H CA 2.188 58.236 56.048 -0.000 0.000 1.327 32 H CB 0.121 29.884 29.762 -0.000 0.000 1.383 32 H HN 0.638 nan 8.280 nan 0.000 0.508 33 S N -0.339 115.457 115.700 0.161 0.000 2.406 33 S HA -0.110 4.360 4.470 0.000 0.000 0.228 33 S C 1.899 176.529 174.600 0.049 0.000 1.020 33 S CA 1.080 59.337 58.200 0.095 0.000 0.965 33 S CB -0.113 63.124 63.200 0.062 0.000 0.798 33 S HN 0.399 nan 8.310 nan 0.000 0.488 34 N N 1.766 120.486 118.700 0.034 0.000 2.244 34 N HA 0.032 4.772 4.740 0.000 0.000 0.183 34 N C 1.732 177.240 175.510 -0.003 0.000 1.016 34 N CA 0.921 53.978 53.050 0.012 0.000 0.866 34 N CB -0.481 38.011 38.487 0.008 0.000 0.980 34 N HN 0.513 nan 8.380 nan 0.000 0.430 35 R N 1.139 121.627 120.500 -0.021 0.000 2.070 35 R HA -0.063 4.277 4.340 0.000 0.000 0.233 35 R C 1.964 178.249 176.300 -0.027 0.000 1.137 35 R CA 1.322 57.391 56.100 -0.051 0.000 0.945 35 R CB -0.071 30.150 30.300 -0.133 0.000 0.845 35 R HN 0.115 nan 8.270 nan 0.000 0.430 36 K N 0.384 120.783 120.400 -0.001 0.000 2.152 36 K HA -0.179 4.141 4.320 0.000 0.000 0.206 36 K C 2.013 178.619 176.600 0.010 0.000 1.048 36 K CA 1.107 57.403 56.287 0.015 0.000 0.933 36 K CB -0.064 32.462 32.500 0.044 0.000 0.721 36 K HN 0.111 nan 8.250 nan 0.000 0.447 37 L N 1.210 122.439 121.223 0.009 0.000 2.007 37 L HA -0.066 4.274 4.340 0.000 0.000 0.205 37 L C 2.222 179.093 176.870 0.001 0.000 1.073 37 L CA 1.576 56.420 54.840 0.007 0.000 0.744 37 L CB -0.547 41.517 42.059 0.008 0.000 0.898 37 L HN 0.190 nan 8.230 nan 0.000 0.435 38 M N -0.745 118.853 119.600 -0.003 0.000 2.108 38 M HA -0.266 4.214 4.480 0.000 0.000 0.261 38 M C 2.087 178.383 176.300 -0.007 0.000 1.066 38 M CA 1.918 57.214 55.300 -0.006 0.000 1.107 38 M CB -0.408 32.185 32.600 -0.011 0.000 1.356 38 M HN 0.304 nan 8.290 nan 0.000 0.406 39 E N 0.246 120.441 120.200 -0.009 0.000 2.153 39 E HA -0.167 4.183 4.350 0.000 0.000 0.194 39 E C 1.803 178.401 176.600 -0.003 0.000 0.988 39 E CA 1.068 57.463 56.400 -0.008 0.000 0.811 39 E CB -0.086 29.607 29.700 -0.011 0.000 0.746 39 E HN 0.540 nan 8.360 nan 0.000 0.466 40 I N 0.724 121.293 120.570 -0.001 0.000 2.206 40 I HA -0.129 4.041 4.170 0.000 0.000 0.239 40 I C 1.263 177.380 176.117 0.000 0.000 1.078 40 I CA 0.104 61.405 61.300 0.001 0.000 1.367 40 I CB -0.062 37.940 38.000 0.004 0.000 1.078 40 I HN 0.004 nan 8.210 nan 0.000 0.413 41 I N 0.000 120.570 120.570 0.000 0.000 2.984 41 I HA 0.000 4.170 4.170 0.000 0.000 0.288 41 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 41 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 41 I HN 0.000 nan 8.210 nan 0.000 0.494