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_Y DATA FIRST_RESID 861 DATA SEQUENCE PKHTLDIFFK PLT 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 0.000 177.281 177.300 -0.032 0.000 1.155 861 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 861 P CB 0.000 31.709 31.700 0.015 0.000 0.726 862 K N -0.930 119.443 120.400 -0.044 0.000 2.395 862 K HA 0.583 4.903 4.320 0.000 0.000 0.245 862 K C -0.540 175.997 176.600 -0.104 0.000 1.017 862 K CA -0.699 55.484 56.287 -0.173 0.000 0.852 862 K CB 1.239 33.541 32.500 -0.329 0.000 1.311 862 K HN 0.409 nan 8.250 nan 0.000 0.452 863 H N -1.030 118.047 119.070 0.011 0.000 3.109 863 H HA -0.176 4.380 4.556 -0.000 0.000 0.245 863 H C 0.784 176.114 175.328 0.003 0.000 1.187 863 H CA 1.268 57.321 56.048 0.007 0.000 1.136 863 H CB -1.663 28.099 29.762 -0.001 0.000 1.243 863 H HN 0.708 nan 8.280 nan 0.000 0.328 864 T N -0.207 114.392 114.554 0.075 0.000 3.054 864 T HA 0.168 4.519 4.350 0.000 0.000 0.259 864 T C 2.126 176.893 174.700 0.111 0.000 1.092 864 T CA 0.488 62.631 62.100 0.072 0.000 1.121 864 T CB 0.058 68.956 68.868 0.050 0.000 0.912 864 T HN 0.308 nan 8.240 nan 0.000 0.489 865 L N 0.641 121.921 121.223 0.095 0.000 2.376 865 L HA -0.005 4.335 4.340 0.000 0.000 0.219 865 L C 1.856 178.775 176.870 0.083 0.000 1.133 865 L CA 1.073 55.977 54.840 0.107 0.000 0.816 865 L CB -0.296 41.786 42.059 0.037 0.000 0.933 865 L HN 0.199 nan 8.230 nan 0.000 0.449 866 D N 0.417 120.858 120.400 0.069 0.000 2.178 866 D HA -0.149 4.491 4.640 0.000 0.000 0.202 866 D C 1.823 178.111 176.300 -0.020 0.000 0.974 866 D CA 1.119 55.156 54.000 0.062 0.000 0.841 866 D CB 0.037 40.889 40.800 0.087 0.000 0.953 866 D HN 0.524 nan 8.370 nan 0.000 0.478 867 I N -3.515 116.961 120.570 -0.157 0.000 3.735 867 I HA 0.139 4.309 4.170 0.000 0.000 0.310 867 I C 1.089 176.932 176.117 -0.457 0.000 1.270 867 I CA 0.421 61.547 61.300 -0.290 0.000 1.207 867 I CB -0.322 37.465 38.000 -0.355 0.000 1.013 867 I HN -0.214 nan 8.210 nan 0.000 0.452 868 F N 0.189 120.055 119.950 -0.140 0.000 2.514 868 F HA 0.363 4.890 4.527 -0.000 0.000 0.281 868 F C 0.432 176.234 175.800 0.002 0.000 1.060 868 F CA -0.041 57.809 58.000 -0.249 0.000 1.397 868 F CB 0.344 38.939 39.000 -0.675 0.000 1.129 868 F HN -0.129 nan 8.300 nan 0.000 0.620 869 F N 2.020 122.085 119.950 0.191 0.000 2.445 869 F HA 0.456 4.984 4.527 0.000 0.000 0.348 869 F C -0.166 175.676 175.800 0.070 0.000 1.125 869 F CA -1.759 56.309 58.000 0.113 0.000 0.983 869 F CB 0.813 39.875 39.000 0.104 0.000 1.198 869 F HN -0.299 nan 8.300 nan 0.000 0.436 870 K N 2.625 123.167 120.400 0.237 0.000 2.238 870 K HA 0.642 4.963 4.320 0.000 0.000 0.239 870 K C -2.404 174.253 176.600 0.095 0.000 0.987 870 K CA -1.847 54.517 56.287 0.129 0.000 0.857 870 K CB 1.164 33.711 32.500 0.079 0.000 1.154 870 K HN 0.257 nan 8.250 nan 0.000 0.439 871 P HA -0.002 nan 4.420 nan 0.000 0.265 871 P C -0.902 176.416 177.300 0.031 0.000 1.187 871 P CA -0.410 62.715 63.100 0.042 0.000 0.766 871 P CB 0.263 31.982 31.700 0.032 0.000 0.820 872 L N 3.514 124.749 121.223 0.020 0.000 2.315 872 L HA 0.312 4.652 4.340 0.000 0.000 0.283 872 L C 0.472 177.348 176.870 0.010 0.000 1.089 872 L CA 1.041 55.888 54.840 0.012 0.000 0.833 872 L CB -0.315 41.746 42.059 0.003 0.000 1.170 872 L HN 0.542 nan 8.230 nan 0.000 0.442 873 T N 0.000 114.560 114.554 0.010 0.000 0.000 873 T HA 0.000 4.350 4.350 0.000 0.000 0.000 873 T CA 0.000 62.104 62.100 0.007 0.000 0.000 873 T CB 0.000 68.872 68.868 0.007 0.000 0.000 873 T HN 0.000 nan 8.240 nan 0.000 0.000