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 2zvl_1_W DATA FIRST_RESID 861 DATA SEQUENCE PKHTLDIFFK PL 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 861 P HA 0.000 nan 4.420 nan 0.000 0.216 861 P C 0.000 177.278 177.300 -0.036 0.000 1.155 861 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 861 P CB 0.000 31.703 31.700 0.005 0.000 0.726 862 K N 1.078 121.452 120.400 -0.044 0.000 2.110 862 K HA 0.402 4.722 4.320 -0.000 0.000 0.263 862 K C -0.288 176.269 176.600 -0.073 0.000 0.975 862 K CA -0.420 55.743 56.287 -0.205 0.000 0.895 862 K CB 0.682 32.971 32.500 -0.352 0.000 1.060 862 K HN 0.455 nan 8.250 nan 0.000 0.448 863 H N -0.745 118.337 119.070 0.020 0.000 3.415 863 H HA -0.149 4.407 4.556 -0.000 0.000 0.213 863 H C 1.092 176.433 175.328 0.022 0.000 1.091 863 H CA 1.379 57.440 56.048 0.021 0.000 1.182 863 H CB -1.973 27.796 29.762 0.011 0.000 1.160 863 H HN 0.860 nan 8.280 nan 0.000 0.319 864 T N -1.681 112.926 114.554 0.088 0.000 3.007 864 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 864 T C 1.946 176.731 174.700 0.140 0.000 1.107 864 T CA 1.263 63.419 62.100 0.093 0.000 1.118 864 T CB -0.026 68.884 68.868 0.071 0.000 0.889 864 T HN 0.211 nan 8.240 nan 0.000 0.506 865 L N 1.289 122.575 121.223 0.106 0.000 2.298 865 L HA 0.253 4.593 4.340 -0.000 0.000 0.209 865 L C 1.398 178.331 176.870 0.105 0.000 1.084 865 L CA 1.125 56.026 54.840 0.101 0.000 0.816 865 L CB -0.452 41.620 42.059 0.021 0.000 0.967 865 L HN -0.034 nan 8.230 nan 0.000 0.460 866 D N 0.189 120.656 120.400 0.112 0.000 2.347 866 D HA -0.244 4.396 4.640 -0.000 0.000 0.208 866 D C 1.915 178.228 176.300 0.022 0.000 0.994 866 D CA 1.527 55.587 54.000 0.099 0.000 0.924 866 D CB -0.130 40.737 40.800 0.112 0.000 0.892 866 D HN 0.449 nan 8.370 nan 0.000 0.471 867 I N -1.391 119.137 120.570 -0.071 0.000 3.860 867 I HA -0.002 4.168 4.170 -0.000 0.000 0.319 867 I C 0.906 176.764 176.117 -0.431 0.000 1.279 867 I CA 0.132 61.263 61.300 -0.281 0.000 1.220 867 I CB 0.151 37.878 38.000 -0.455 0.000 1.027 867 I HN -0.114 nan 8.210 nan 0.000 0.428 868 F N -0.385 119.468 119.950 -0.162 0.000 2.711 868 F HA 0.249 4.776 4.527 0.000 0.000 0.296 868 F C 0.177 176.015 175.800 0.062 0.000 1.096 868 F CA -0.050 57.812 58.000 -0.230 0.000 1.280 868 F CB 0.595 39.188 39.000 -0.678 0.000 1.060 868 F HN -0.214 nan 8.300 nan 0.000 0.608 869 F N 2.286 122.351 119.950 0.191 0.000 2.513 869 F HA 0.435 4.962 4.527 -0.001 0.000 0.358 869 F C -0.190 175.654 175.800 0.073 0.000 1.118 869 F CA -1.770 56.300 58.000 0.117 0.000 1.037 869 F CB 0.727 39.792 39.000 0.108 0.000 1.276 869 F HN -0.286 nan 8.300 nan 0.000 0.446 870 K N 2.442 122.980 120.400 0.231 0.000 2.221 870 K HA 0.661 4.981 4.320 -0.000 0.000 0.243 870 K C -2.405 174.250 176.600 0.093 0.000 0.968 870 K CA -1.835 54.529 56.287 0.127 0.000 0.846 870 K CB 1.190 33.737 32.500 0.080 0.000 1.141 870 K HN 0.201 nan 8.250 nan 0.000 0.434 871 P HA -0.032 nan 4.420 nan 0.000 0.265 871 P C -0.667 176.653 177.300 0.033 0.000 1.187 871 P CA -0.266 62.860 63.100 0.043 0.000 0.766 871 P CB 0.316 32.036 31.700 0.034 0.000 0.820 872 L N 0.000 121.236 121.223 0.022 0.000 2.949 872 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 872 L CA 0.000 54.849 54.840 0.015 0.000 0.813 872 L CB 0.000 42.062 42.059 0.004 0.000 0.961 872 L HN 0.000 nan 8.230 nan 0.000 0.502