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 2npa_1_B DATA FIRST_RESID 683 DATA SEQUENCE LTERHKILHR LLQEG 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 683 L HA 0.000 nan 4.340 nan 0.000 0.249 683 L C 0.000 176.898 176.870 0.047 0.000 1.165 683 L CA 0.000 54.851 54.840 0.019 0.000 0.813 683 L CB 0.000 42.061 42.059 0.004 0.000 0.961 684 T N 0.401 114.992 114.554 0.062 0.000 3.093 684 T HA -0.105 4.244 4.350 -0.002 0.000 0.270 684 T C 0.549 175.369 174.700 0.199 0.000 1.170 684 T CA 1.193 63.367 62.100 0.123 0.000 1.072 684 T CB -0.278 68.613 68.868 0.038 0.000 0.863 684 T HN 0.333 nan 8.240 nan 0.000 0.562 685 E N 1.061 121.316 120.200 0.091 0.000 2.351 685 E HA 0.110 4.459 4.350 -0.002 0.000 0.236 685 E C 1.061 177.683 176.600 0.036 0.000 1.341 685 E CA -0.058 56.367 56.400 0.041 0.000 1.579 685 E CB -0.031 29.608 29.700 -0.102 0.000 1.393 685 E HN 0.573 nan 8.360 nan 0.000 0.438 686 R N -0.454 120.094 120.500 0.081 0.000 2.552 686 R HA 0.235 4.574 4.340 -0.002 0.000 0.314 686 R C -0.424 175.703 176.300 -0.288 0.000 1.041 686 R CA -0.170 55.875 56.100 -0.090 0.000 1.076 686 R CB -0.049 30.179 30.300 -0.119 0.000 1.290 686 R HN 0.091 nan 8.270 nan 0.000 0.563 687 H N 1.237 120.313 119.070 0.009 0.000 2.439 687 H HA 0.155 4.710 4.556 -0.000 0.000 0.230 687 H C 0.509 175.873 175.328 0.059 0.000 1.420 687 H CA -0.710 55.358 56.048 0.033 0.000 1.305 687 H CB 0.878 30.666 29.762 0.044 0.000 1.667 687 H HN 0.036 nan 8.280 nan 0.000 0.515 688 K N 0.714 121.169 120.400 0.092 0.000 2.002 688 K HA -0.100 4.219 4.320 -0.002 0.000 0.209 688 K C 1.474 178.149 176.600 0.125 0.000 1.048 688 K CA 1.248 57.587 56.287 0.087 0.000 0.930 688 K CB -0.278 32.239 32.500 0.029 0.000 0.714 688 K HN 0.402 nan 8.250 nan 0.000 0.438 689 I N 1.100 121.722 120.570 0.087 0.000 2.142 689 I HA -0.257 3.911 4.170 -0.002 0.000 0.240 689 I C 2.592 178.761 176.117 0.087 0.000 1.078 689 I CA 0.841 62.185 61.300 0.074 0.000 1.343 689 I CB -0.376 37.653 38.000 0.048 0.000 1.046 689 I HN 0.010 nan 8.210 nan 0.000 0.405 690 L N 0.693 121.982 121.223 0.109 0.000 2.042 690 L HA -0.285 4.053 4.340 -0.002 0.000 0.210 690 L C 2.606 179.526 176.870 0.083 0.000 1.076 690 L CA 2.123 57.020 54.840 0.094 0.000 0.749 690 L CB -0.968 41.165 42.059 0.124 0.000 0.893 690 L HN 0.281 nan 8.230 nan 0.000 0.432 691 H N -0.354 118.747 119.070 0.052 0.000 2.290 691 H HA -0.220 4.335 4.556 -0.002 0.000 0.298 691 H C 2.505 177.846 175.328 0.022 0.000 1.087 691 H CA 2.364 58.432 56.048 0.034 0.000 1.291 691 H CB -0.115 29.673 29.762 0.042 0.000 1.369 691 H HN 0.299 nan 8.280 nan 0.000 0.492 692 R N 0.118 120.670 120.500 0.086 0.000 2.127 692 R HA -0.110 4.229 4.340 -0.002 0.000 0.238 692 R C 2.196 178.472 176.300 -0.041 0.000 1.134 692 R CA 1.547 57.660 56.100 0.021 0.000 0.975 692 R CB -0.224 30.118 30.300 0.070 0.000 0.865 692 R HN 0.430 nan 8.270 nan 0.000 0.447 693 L N 0.417 121.624 121.223 -0.026 0.000 2.093 693 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 693 L C 2.319 179.151 176.870 -0.064 0.000 1.085 693 L CA 0.923 55.745 54.840 -0.030 0.000 0.755 693 L CB -0.281 41.772 42.059 -0.010 0.000 0.904 693 L HN 0.254 nan 8.230 nan 0.000 0.435 694 L N -0.987 120.171 121.223 -0.109 0.000 2.201 694 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 694 L C 2.695 179.469 176.870 -0.160 0.000 1.105 694 L CA 0.773 55.531 54.840 -0.136 0.000 0.775 694 L CB -0.294 41.663 42.059 -0.170 0.000 0.913 694 L HN 0.348 nan 8.230 nan 0.000 0.440 695 Q N -0.173 119.503 119.800 -0.207 0.000 1.994 695 Q HA -0.048 4.291 4.340 -0.002 0.000 0.197 695 Q C 1.981 177.936 176.000 -0.074 0.000 0.981 695 Q CA 1.085 56.796 55.803 -0.154 0.000 0.838 695 Q CB -0.293 28.339 28.738 -0.176 0.000 0.904 695 Q HN 0.476 nan 8.270 nan 0.000 0.460 696 E N 0.192 120.361 120.200 -0.052 0.000 2.004 696 E HA 0.145 4.494 4.350 -0.002 0.000 0.192 696 E C 0.640 177.224 176.600 -0.026 0.000 0.987 696 E CA 0.845 57.229 56.400 -0.026 0.000 0.822 696 E CB 0.112 29.805 29.700 -0.011 0.000 0.779 696 E HN 0.361 nan 8.360 nan 0.000 0.458 697 G N 0.000 108.786 108.800 -0.024 0.000 0.000 697 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 697 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 697 G CA 0.000 45.088 45.100 -0.019 0.000 0.000 697 G HN 0.000 nan 8.290 nan 0.000 0.000