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 2zmi_1_C DATA FIRST_RESID 625 DATA SEQUENCE KNHPMLMNLL K 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 625 K HA 0.000 nan 4.320 nan 0.000 0.191 625 K C 0.000 176.467 176.600 -0.222 0.000 0.988 625 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 625 K CB 0.000 32.510 32.500 0.017 0.000 1.064 626 N N 1.650 120.285 118.700 -0.108 0.000 3.351 626 N HA -0.126 4.615 4.740 0.002 0.000 0.282 626 N C -1.591 173.695 175.510 -0.374 0.000 1.898 626 N CA 0.658 53.637 53.050 -0.118 0.000 2.037 626 N CB -0.447 37.979 38.487 -0.101 0.000 0.724 626 N HN 0.311 nan 8.380 nan 0.000 0.535 627 H N 1.149 120.219 119.070 -0.000 0.000 2.448 627 H HA 0.254 4.810 4.556 -0.000 0.000 0.237 627 H C -1.825 173.503 175.328 -0.000 0.000 1.391 627 H CA -1.257 54.791 56.048 -0.000 0.000 1.477 627 H CB 0.948 30.710 29.762 -0.000 0.000 1.520 627 H HN 0.285 nan 8.280 nan 0.000 0.502 628 P HA -0.211 nan 4.420 nan 0.000 0.215 628 P C 1.383 178.708 177.300 0.043 0.000 1.157 628 P CA 1.603 64.725 63.100 0.037 0.000 0.874 628 P CB 0.368 32.075 31.700 0.011 0.000 0.790 629 M N -2.196 117.431 119.600 0.046 0.000 2.193 629 M HA -0.069 4.412 4.480 0.002 0.000 0.265 629 M C 2.033 178.359 176.300 0.042 0.000 1.071 629 M CA 1.155 56.477 55.300 0.037 0.000 1.140 629 M CB -0.784 31.835 32.600 0.031 0.000 1.369 629 M HN -0.076 nan 8.290 nan 0.000 0.423 630 L N 0.492 121.754 121.223 0.065 0.000 2.017 630 L HA -0.159 4.182 4.340 0.002 0.000 0.208 630 L C 2.425 179.314 176.870 0.032 0.000 1.073 630 L CA 1.900 56.767 54.840 0.046 0.000 0.745 630 L CB -0.665 41.424 42.059 0.051 0.000 0.894 630 L HN 0.250 nan 8.230 nan 0.000 0.432 631 M N -0.075 119.555 119.600 0.051 0.000 2.108 631 M HA -0.251 4.230 4.480 0.002 0.000 0.261 631 M C 2.047 178.360 176.300 0.022 0.000 1.066 631 M CA 2.150 57.471 55.300 0.035 0.000 1.107 631 M CB -0.731 31.898 32.600 0.049 0.000 1.356 631 M HN 0.495 nan 8.290 nan 0.000 0.406 632 N N -0.685 118.029 118.700 0.024 0.000 2.244 632 N HA -0.068 4.673 4.740 0.002 0.000 0.183 632 N C 1.404 176.921 175.510 0.011 0.000 1.016 632 N CA 1.184 54.244 53.050 0.016 0.000 0.866 632 N CB -0.158 38.338 38.487 0.015 0.000 0.980 632 N HN 0.476 nan 8.380 nan 0.000 0.430 633 L N -0.176 121.054 121.223 0.012 0.000 2.313 633 L HA 0.017 4.358 4.340 0.002 0.000 0.214 633 L C 1.677 178.549 176.870 0.004 0.000 1.119 633 L CA 0.434 55.279 54.840 0.008 0.000 0.809 633 L CB -0.120 41.943 42.059 0.008 0.000 0.933 633 L HN 0.265 nan 8.230 nan 0.000 0.449 634 L N -0.234 120.991 121.223 0.003 0.000 2.375 634 L HA -0.015 4.326 4.340 0.002 0.000 0.215 634 L C 1.562 178.433 176.870 0.000 0.000 1.108 634 L CA 0.069 54.908 54.840 -0.001 0.000 0.830 634 L CB -0.206 41.850 42.059 -0.005 0.000 0.959 634 L HN 0.263 nan 8.230 nan 0.000 0.457 635 K N 0.000 120.402 120.400 0.003 0.000 0.000 635 K HA 0.000 4.321 4.320 0.002 0.000 0.000 635 K CA 0.000 56.289 56.287 0.003 0.000 0.000 635 K CB 0.000 32.503 32.500 0.005 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000