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 3et1_1_Q DATA FIRST_RESID 681 DATA SEQUENCE SSLTERHKIL HRLLQE 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 681 S HA 0.000 nan 4.470 nan 0.000 0.327 681 S C 0.000 174.582 174.600 -0.031 0.000 1.055 681 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 681 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 682 S N -0.581 115.095 115.700 -0.039 0.000 2.638 682 S HA 0.633 5.103 4.470 -0.000 0.000 0.298 682 S C 0.775 175.356 174.600 -0.033 0.000 1.111 682 S CA -0.442 57.739 58.200 -0.031 0.000 1.027 682 S CB 1.189 64.368 63.200 -0.037 0.000 1.064 682 S HN 1.036 nan 8.310 nan 0.000 0.525 683 L N 4.155 125.380 121.223 0.003 0.000 1.989 683 L HA -0.022 4.317 4.340 -0.000 0.000 0.211 683 L C 2.377 179.295 176.870 0.080 0.000 1.071 683 L CA 2.398 57.272 54.840 0.056 0.000 0.749 683 L CB -1.338 40.782 42.059 0.101 0.000 0.890 683 L HN 0.862 nan 8.230 nan 0.000 0.431 684 T N -0.140 114.433 114.554 0.031 0.000 2.737 684 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 684 T C 1.621 176.249 174.700 -0.120 0.000 1.040 684 T CA 1.632 63.704 62.100 -0.047 0.000 1.142 684 T CB -0.248 68.493 68.868 -0.210 0.000 0.861 684 T HN 0.498 nan 8.240 nan 0.000 0.456 685 E N 1.095 121.225 120.200 -0.117 0.000 2.152 685 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 685 E C 2.158 178.684 176.600 -0.123 0.000 0.983 685 E CA 0.764 57.093 56.400 -0.118 0.000 0.818 685 E CB -0.266 29.378 29.700 -0.093 0.000 0.758 685 E HN 0.461 nan 8.360 nan 0.000 0.467 686 R N 0.139 120.526 120.500 -0.188 0.000 2.299 686 R HA 0.031 4.371 4.340 -0.000 0.000 0.197 686 R C 0.217 176.218 176.300 -0.499 0.000 0.971 686 R CA 0.436 56.335 56.100 -0.336 0.000 1.030 686 R CB 0.029 30.080 30.300 -0.415 0.000 0.932 686 R HN 0.271 nan 8.270 nan 0.000 0.477 687 H N -0.216 118.854 119.070 -0.000 0.000 2.336 687 H HA 0.107 4.663 4.556 0.000 0.000 0.230 687 H C 0.475 175.834 175.328 0.052 0.000 1.426 687 H CA -0.471 55.593 56.048 0.027 0.000 1.359 687 H CB 0.709 30.494 29.762 0.040 0.000 1.555 687 H HN 0.090 nan 8.280 nan 0.000 0.512 688 K N 0.834 121.290 120.400 0.093 0.000 2.025 688 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 688 K C 1.209 177.891 176.600 0.136 0.000 1.049 688 K CA 1.287 57.630 56.287 0.093 0.000 0.933 688 K CB 0.120 32.642 32.500 0.036 0.000 0.714 688 K HN 0.314 nan 8.250 nan 0.000 0.438 689 I N 1.646 122.277 120.570 0.101 0.000 2.179 689 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 689 I C 2.680 178.849 176.117 0.087 0.000 1.088 689 I CA 1.101 62.450 61.300 0.082 0.000 1.357 689 I CB -0.475 37.561 38.000 0.060 0.000 1.051 689 I HN 0.170 nan 8.210 nan 0.000 0.409 690 L N 0.512 121.801 121.223 0.109 0.000 2.013 690 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 690 L C 2.886 179.809 176.870 0.089 0.000 1.073 690 L CA 1.828 56.718 54.840 0.083 0.000 0.753 690 L CB -0.748 41.358 42.059 0.078 0.000 0.890 690 L HN 0.471 nan 8.230 nan 0.000 0.432 691 H N 0.258 119.358 119.070 0.051 0.000 2.423 691 H HA -0.133 4.423 4.556 -0.001 0.000 0.297 691 H C 2.272 177.614 175.328 0.024 0.000 1.075 691 H CA 1.317 57.388 56.048 0.038 0.000 1.342 691 H CB 0.204 29.997 29.762 0.052 0.000 1.395 691 H HN 0.326 nan 8.280 nan 0.000 0.530 692 R N -0.342 120.195 120.500 0.062 0.000 2.075 692 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 692 R C 2.456 178.725 176.300 -0.052 0.000 1.126 692 R CA 0.836 56.937 56.100 0.001 0.000 0.963 692 R CB -0.019 30.312 30.300 0.051 0.000 0.858 692 R HN 0.162 nan 8.270 nan 0.000 0.435 693 L N 0.612 121.819 121.223 -0.028 0.000 2.013 693 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 693 L C 2.182 179.012 176.870 -0.067 0.000 1.073 693 L CA 1.670 56.489 54.840 -0.035 0.000 0.753 693 L CB -0.908 41.141 42.059 -0.016 0.000 0.890 693 L HN 0.198 nan 8.230 nan 0.000 0.432 694 L N -1.004 120.158 121.223 -0.102 0.000 2.056 694 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 694 L C 2.551 179.333 176.870 -0.148 0.000 1.078 694 L CA 1.376 56.146 54.840 -0.117 0.000 0.749 694 L CB -1.308 40.676 42.059 -0.126 0.000 0.901 694 L HN 0.460 nan 8.230 nan 0.000 0.433 695 Q N -0.765 118.890 119.800 -0.241 0.000 2.045 695 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 695 Q C 0.327 176.261 176.000 -0.111 0.000 0.991 695 Q CA 1.398 57.061 55.803 -0.232 0.000 0.851 695 Q CB 0.432 28.990 28.738 -0.300 0.000 0.911 695 Q HN 0.414 nan 8.270 nan 0.000 0.418 696 E N 0.000 120.151 120.200 -0.082 0.000 2.725 696 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 696 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 696 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440