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_Z DATA FIRST_RESID 862 DATA SEQUENCE KHTLDIFFKP L 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 862 K HA 0.000 nan 4.320 nan 0.000 0.191 862 K C 0.000 176.501 176.600 -0.166 0.000 0.988 862 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 862 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 863 H N -0.470 118.608 119.070 0.014 0.000 3.411 863 H HA 0.087 4.643 4.556 -0.001 0.000 0.232 863 H C 0.178 175.517 175.328 0.019 0.000 1.322 863 H CA 0.002 56.060 56.048 0.017 0.000 1.077 863 H CB 1.099 30.866 29.762 0.008 0.000 2.741 863 H HN -0.059 nan 8.280 nan 0.000 0.596 864 T N 0.593 115.208 114.554 0.102 0.000 3.107 864 T HA 0.046 4.395 4.350 -0.001 0.000 0.249 864 T C 1.492 176.278 174.700 0.143 0.000 1.096 864 T CA 0.121 62.279 62.100 0.097 0.000 1.012 864 T CB 0.104 69.018 68.868 0.077 0.000 0.977 864 T HN 0.158 nan 8.240 nan 0.000 0.527 865 L N 0.199 121.494 121.223 0.121 0.000 2.515 865 L HA 0.332 4.671 4.340 -0.001 0.000 0.223 865 L C 1.661 178.591 176.870 0.100 0.000 1.079 865 L CA 0.961 55.881 54.840 0.134 0.000 0.857 865 L CB 0.027 42.115 42.059 0.049 0.000 1.050 865 L HN -0.026 nan 8.230 nan 0.000 0.476 866 D N 0.418 120.878 120.400 0.099 0.000 2.203 866 D HA -0.254 4.386 4.640 -0.001 0.000 0.199 866 D C 2.176 178.470 176.300 -0.011 0.000 0.997 866 D CA 1.739 55.787 54.000 0.079 0.000 0.863 866 D CB -0.082 40.771 40.800 0.089 0.000 0.928 866 D HN 0.416 nan 8.370 nan 0.000 0.458 867 I N -0.574 119.921 120.570 -0.126 0.000 2.454 867 I HA -0.241 3.929 4.170 -0.001 0.000 0.254 867 I C 1.624 177.457 176.117 -0.473 0.000 1.156 867 I CA 0.972 62.047 61.300 -0.375 0.000 1.433 867 I CB -0.226 37.331 38.000 -0.738 0.000 1.082 867 I HN -0.044 nan 8.210 nan 0.000 0.432 868 F N -0.818 119.017 119.950 -0.191 0.000 2.622 868 F HA 0.192 4.718 4.527 -0.000 0.000 0.288 868 F C 0.237 176.001 175.800 -0.060 0.000 1.120 868 F CA 0.008 57.832 58.000 -0.293 0.000 1.423 868 F CB 0.373 38.960 39.000 -0.688 0.000 1.127 868 F HN -0.215 nan 8.300 nan 0.000 0.588 869 F N 1.601 121.655 119.950 0.174 0.000 2.553 869 F HA 0.484 5.011 4.527 -0.001 0.000 0.335 869 F C -0.369 175.473 175.800 0.069 0.000 1.148 869 F CA -1.803 56.264 58.000 0.111 0.000 0.963 869 F CB 1.202 40.266 39.000 0.106 0.000 1.217 869 F HN -0.296 nan 8.300 nan 0.000 0.441 870 K N 2.784 123.330 120.400 0.244 0.000 2.385 870 K HA 0.692 5.011 4.320 -0.001 0.000 0.248 870 K C -2.478 174.178 176.600 0.094 0.000 0.955 870 K CA -1.879 54.487 56.287 0.131 0.000 0.816 870 K CB 1.687 34.237 32.500 0.084 0.000 1.250 870 K HN 0.244 nan 8.250 nan 0.000 0.434 871 P HA 0.101 nan 4.420 nan 0.000 0.270 871 P C -0.377 176.942 177.300 0.031 0.000 1.221 871 P CA -0.065 63.060 63.100 0.041 0.000 0.788 871 P CB 0.337 32.056 31.700 0.032 0.000 0.904 872 L N 0.000 121.235 121.223 0.019 0.000 0.000 872 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 872 L CA 0.000 54.848 54.840 0.014 0.000 0.000 872 L CB 0.000 42.069 42.059 0.016 0.000 0.000 872 L HN 0.000 nan 8.230 nan 0.000 0.000