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 1nrl_1_C DATA FIRST_RESID 682 DATA SEQUENCE SLTERHKILH RLLQE 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 682 S HA 0.000 4.470 4.470 0.000 0.000 0.327 682 S C 0.000 174.637 174.600 0.061 0.000 1.055 682 S CA 0.000 58.217 58.200 0.028 0.000 1.107 682 S CB 0.000 63.215 63.200 0.025 0.000 0.593 683 L N 2.901 124.181 121.223 0.093 0.000 2.027 683 L HA 0.082 4.420 4.340 -0.004 0.000 0.206 683 L C 2.680 179.713 176.870 0.271 0.000 1.074 683 L CA 3.072 58.023 54.840 0.184 0.000 0.745 683 L CB -1.030 41.094 42.059 0.109 0.000 0.898 683 L HN 0.704 8.934 8.230 0.000 0.000 0.433 684 T N -3.351 111.296 114.554 0.156 0.000 2.746 684 T HA -0.236 4.111 4.350 -0.004 0.000 0.267 684 T C 1.794 176.529 174.700 0.059 0.000 1.039 684 T CA 1.282 63.469 62.100 0.145 0.000 1.142 684 T CB -0.528 68.381 68.868 0.068 0.000 0.866 684 T HN 0.353 8.593 8.240 0.000 0.000 0.444 685 E N 1.676 121.882 120.200 0.010 0.000 2.130 685 E HA -0.135 4.213 4.350 -0.004 0.000 0.196 685 E C 2.223 178.793 176.600 -0.050 0.000 0.998 685 E CA 1.258 57.639 56.400 -0.033 0.000 0.806 685 E CB -0.280 29.404 29.700 -0.028 0.000 0.738 685 E HN 0.610 8.970 8.360 0.000 0.000 0.459 686 R N -1.156 119.307 120.500 -0.062 0.000 2.310 686 R HA 0.088 4.426 4.340 -0.004 0.000 0.202 686 R C 0.075 176.018 176.300 -0.595 0.000 0.933 686 R CA 0.378 56.315 56.100 -0.271 0.000 1.054 686 R CB 0.075 30.199 30.300 -0.293 0.000 0.985 686 R HN 0.267 8.537 8.270 0.000 0.000 0.489 687 H N -1.122 117.959 119.070 0.018 0.000 2.712 687 H HA 0.211 4.765 4.556 -0.003 0.000 0.226 687 H C 0.095 175.459 175.328 0.059 0.000 1.422 687 H CA -0.381 55.689 56.048 0.037 0.000 1.270 687 H CB 0.613 30.404 29.762 0.047 0.000 1.891 687 H HN -0.097 8.183 8.280 0.000 0.000 0.518 688 K N 0.467 120.914 120.400 0.079 0.000 2.057 688 K HA -0.078 4.239 4.320 -0.004 0.000 0.207 688 K C 1.379 178.045 176.600 0.110 0.000 1.049 688 K CA 1.356 57.686 56.287 0.072 0.000 0.931 688 K CB 0.208 32.715 32.500 0.010 0.000 0.714 688 K HN 0.396 8.646 8.250 0.000 0.000 0.440 689 I N 1.145 121.767 120.570 0.087 0.000 2.142 689 I HA -0.307 3.861 4.170 -0.004 0.000 0.240 689 I C 2.374 178.547 176.117 0.092 0.000 1.078 689 I CA 1.266 62.611 61.300 0.076 0.000 1.343 689 I CB -0.349 37.684 38.000 0.056 0.000 1.046 689 I HN 0.142 8.352 8.210 0.000 0.000 0.405 690 L N 0.012 121.304 121.223 0.114 0.000 2.012 690 L HA -0.307 4.030 4.340 -0.004 0.000 0.210 690 L C 2.854 179.774 176.870 0.083 0.000 1.073 690 L CA 1.542 56.435 54.840 0.089 0.000 0.748 690 L CB -0.838 41.278 42.059 0.095 0.000 0.891 690 L HN 0.431 8.661 8.230 0.000 0.000 0.431 691 H N 0.372 119.472 119.070 0.048 0.000 2.319 691 H HA -0.223 4.332 4.556 -0.001 0.000 0.299 691 H C 2.403 177.744 175.328 0.022 0.000 1.092 691 H CA 2.133 58.201 56.048 0.033 0.000 1.302 691 H CB 0.076 29.863 29.762 0.042 0.000 1.373 691 H HN 0.248 8.528 8.280 0.000 0.000 0.497 692 R N 0.415 121.024 120.500 0.181 0.000 2.073 692 R HA -0.099 4.239 4.340 -0.004 0.000 0.234 692 R C 2.729 179.049 176.300 0.033 0.000 1.134 692 R CA 1.434 57.600 56.100 0.112 0.000 0.952 692 R CB -0.275 30.079 30.300 0.090 0.000 0.850 692 R HN 0.310 8.580 8.270 0.000 0.000 0.433 693 L N 0.736 121.973 121.223 0.024 0.000 2.131 693 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 693 L C 2.270 179.125 176.870 -0.025 0.000 1.092 693 L CA 0.973 55.815 54.840 0.002 0.000 0.759 693 L CB -0.241 41.823 42.059 0.008 0.000 0.903 693 L HN 0.290 8.520 8.230 0.000 0.000 0.435 694 L N -0.254 120.934 121.223 -0.059 0.000 2.478 694 L HA -0.095 4.243 4.340 -0.004 0.000 0.223 694 L C 2.252 179.057 176.870 -0.108 0.000 1.140 694 L CA 0.567 55.351 54.840 -0.092 0.000 0.842 694 L CB -0.462 41.516 42.059 -0.135 0.000 0.953 694 L HN 0.356 8.586 8.230 0.000 0.000 0.452 695 Q N 1.200 120.939 119.800 -0.102 0.000 2.225 695 Q HA 0.270 4.608 4.340 -0.004 0.000 0.259 695 Q C 0.172 176.156 176.000 -0.027 0.000 0.872 695 Q CA -0.189 55.570 55.803 -0.075 0.000 1.042 695 Q CB -0.266 28.426 28.738 -0.076 0.000 1.142 695 Q HN 0.675 8.945 8.270 0.000 0.000 0.463 696 E N 0.000 120.186 120.200 -0.023 0.000 0.000 696 E HA 0.000 4.347 4.350 -0.004 0.000 0.000 696 E CA 0.000 56.394 56.400 -0.009 0.000 0.000 696 E CB 0.000 29.700 29.700 -0.001 0.000 0.000 696 E HN 0.000 8.360 8.360 0.000 0.000 0.000