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_V 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 0.000 177.278 177.300 -0.037 0.000 1.155 861 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 861 P CB 0.000 31.705 31.700 0.009 0.000 0.726 862 K N -0.730 119.649 120.400 -0.036 0.000 2.480 862 K HA 0.490 4.810 4.320 -0.000 0.000 0.258 862 K C -0.523 176.024 176.600 -0.089 0.000 0.990 862 K CA -0.854 55.325 56.287 -0.180 0.000 0.857 862 K CB 1.458 33.741 32.500 -0.361 0.000 1.384 862 K HN 0.705 nan 8.250 nan 0.000 0.446 863 H N -0.650 118.436 119.070 0.025 0.000 3.179 863 H HA -0.156 4.399 4.556 -0.000 0.000 0.250 863 H C 0.909 176.253 175.328 0.028 0.000 1.142 863 H CA 1.562 57.626 56.048 0.026 0.000 1.165 863 H CB -1.985 27.785 29.762 0.014 0.000 1.253 863 H HN 0.899 nan 8.280 nan 0.000 0.325 864 T N -1.862 112.751 114.554 0.099 0.000 3.098 864 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 864 T C 1.798 176.596 174.700 0.164 0.000 1.145 864 T CA 1.096 63.259 62.100 0.105 0.000 1.092 864 T CB -0.051 68.871 68.868 0.089 0.000 0.908 864 T HN 0.194 nan 8.240 nan 0.000 0.526 865 L N 0.476 121.784 121.223 0.141 0.000 2.554 865 L HA 0.328 4.668 4.340 -0.000 0.000 0.225 865 L C 1.544 178.507 176.870 0.155 0.000 1.104 865 L CA 0.811 55.754 54.840 0.170 0.000 0.866 865 L CB -0.105 42.019 42.059 0.109 0.000 1.047 865 L HN 0.005 nan 8.230 nan 0.000 0.468 866 D N 0.055 120.526 120.400 0.118 0.000 2.097 866 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 866 D C 2.194 178.504 176.300 0.017 0.000 0.984 866 D CA 1.421 55.480 54.000 0.099 0.000 0.826 866 D CB 0.002 40.859 40.800 0.095 0.000 0.973 866 D HN 0.330 nan 8.370 nan 0.000 0.460 867 I N 0.074 120.584 120.570 -0.099 0.000 2.576 867 I HA -0.294 3.876 4.170 -0.000 0.000 0.263 867 I C 1.407 177.251 176.117 -0.455 0.000 1.183 867 I CA 1.131 62.243 61.300 -0.312 0.000 1.432 867 I CB -0.222 37.439 38.000 -0.564 0.000 1.100 867 I HN -0.035 nan 8.210 nan 0.000 0.452 868 F N -1.539 118.309 119.950 -0.170 0.000 2.740 868 F HA 0.227 4.754 4.527 -0.000 0.000 0.304 868 F C 0.200 175.876 175.800 -0.207 0.000 1.098 868 F CA -0.162 57.633 58.000 -0.340 0.000 1.258 868 F CB 0.587 39.154 39.000 -0.721 0.000 1.061 868 F HN -0.231 nan 8.300 nan 0.000 0.598 869 F N 1.861 121.919 119.950 0.179 0.000 2.716 869 F HA 0.427 4.954 4.527 -0.000 0.000 0.354 869 F C -0.244 175.598 175.800 0.070 0.000 1.168 869 F CA -1.641 56.426 58.000 0.113 0.000 1.045 869 F CB 0.895 39.959 39.000 0.107 0.000 1.311 869 F HN -0.313 nan 8.300 nan 0.000 0.477 870 K N 3.236 123.786 120.400 0.250 0.000 2.166 870 K HA 0.528 4.848 4.320 -0.000 0.000 0.245 870 K C -1.615 175.044 176.600 0.097 0.000 0.967 870 K CA -1.672 54.695 56.287 0.134 0.000 0.863 870 K CB 1.420 33.970 32.500 0.084 0.000 1.107 870 K HN 0.159 nan 8.250 nan 0.000 0.436 871 P HA 0.035 nan 4.420 nan 0.000 0.253 871 P C -0.432 176.885 177.300 0.029 0.000 1.281 871 P CA 0.014 63.141 63.100 0.045 0.000 0.792 871 P CB 0.046 31.769 31.700 0.037 0.000 1.193 872 L N 0.760 122.000 121.223 0.028 0.000 3.755 872 L HA -0.161 4.179 4.340 -0.000 0.000 0.587 872 L C 0.680 177.557 176.870 0.011 0.000 1.235 872 L CA 0.727 55.577 54.840 0.017 0.000 0.876 872 L CB -2.460 39.604 42.059 0.009 0.000 1.431 872 L HN 0.362 nan 8.230 nan 0.000 0.840 873 T N 0.000 114.561 114.554 0.012 0.000 0.000 873 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 873 T CA 0.000 62.105 62.100 0.008 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