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_U 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 -0.165 0.000 0.988 862 K CA 0.000 56.224 56.287 -0.104 0.000 0.838 862 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 863 H N -2.127 116.993 119.070 0.083 0.000 1.797 863 H HA -0.054 4.502 4.556 -0.000 0.000 0.115 863 H C -0.258 175.142 175.328 0.120 0.000 1.268 863 H CA 1.096 57.194 56.048 0.084 0.000 0.431 863 H CB -0.501 29.294 29.762 0.056 0.000 0.316 863 H HN 0.728 nan 8.280 nan 0.000 0.206 864 T N 0.474 115.190 114.554 0.271 0.000 2.754 864 T HA 0.422 4.772 4.350 -0.000 0.000 0.286 864 T C 1.629 176.515 174.700 0.309 0.000 0.997 864 T CA -0.265 61.965 62.100 0.217 0.000 0.982 864 T CB 0.903 69.866 68.868 0.157 0.000 1.027 864 T HN 0.192 nan 8.240 nan 0.000 0.529 865 L N 0.139 121.537 121.223 0.291 0.000 2.477 865 L HA 0.108 4.448 4.340 -0.000 0.000 0.220 865 L C 2.014 179.127 176.870 0.405 0.000 1.106 865 L CA 0.189 55.288 54.840 0.432 0.000 0.851 865 L CB -0.383 41.932 42.059 0.427 0.000 0.994 865 L HN 0.645 nan 8.230 nan 0.000 0.462 866 D N 1.095 121.643 120.400 0.247 0.000 2.170 866 D HA -0.257 4.383 4.640 -0.000 0.000 0.193 866 D C 2.080 178.414 176.300 0.057 0.000 1.004 866 D CA 1.611 55.701 54.000 0.150 0.000 0.860 866 D CB -0.187 40.669 40.800 0.093 0.000 0.931 866 D HN 0.358 nan 8.370 nan 0.000 0.448 867 I N -0.620 119.931 120.570 -0.031 0.000 2.614 867 I HA -0.200 3.970 4.170 -0.000 0.000 0.258 867 I C 1.447 177.251 176.117 -0.522 0.000 1.189 867 I CA 0.814 61.922 61.300 -0.321 0.000 1.462 867 I CB -0.148 37.530 38.000 -0.537 0.000 1.092 867 I HN -0.073 nan 8.210 nan 0.000 0.442 868 F N -0.976 118.832 119.950 -0.237 0.000 2.717 868 F HA 0.245 4.772 4.527 -0.000 0.000 0.297 868 F C 0.161 175.532 175.800 -0.716 0.000 1.113 868 F CA -0.293 57.381 58.000 -0.543 0.000 1.319 868 F CB 0.297 38.779 39.000 -0.864 0.000 1.097 868 F HN -0.233 nan 8.300 nan 0.000 0.595 869 F N 1.198 121.260 119.950 0.187 0.000 2.536 869 F HA 0.482 5.009 4.527 -0.000 0.000 0.322 869 F C -0.140 175.698 175.800 0.064 0.000 1.144 869 F CA -1.502 56.563 58.000 0.109 0.000 0.924 869 F CB 1.375 40.434 39.000 0.098 0.000 1.181 869 F HN -0.344 nan 8.300 nan 0.000 0.438 870 K N 2.204 122.725 120.400 0.202 0.000 2.211 870 K HA 0.680 4.999 4.320 -0.000 0.000 0.237 870 K C -2.510 174.150 176.600 0.100 0.000 1.002 870 K CA -1.909 54.446 56.287 0.114 0.000 0.885 870 K CB 0.955 33.494 32.500 0.065 0.000 1.136 870 K HN 0.273 nan 8.250 nan 0.000 0.448 871 P HA 0.238 nan 4.420 nan 0.000 0.276 871 P C -0.601 176.724 177.300 0.042 0.000 1.243 871 P CA -0.136 62.994 63.100 0.050 0.000 0.768 871 P CB 0.412 32.134 31.700 0.036 0.000 0.856 872 L N 0.000 121.246 121.223 0.038 0.000 0.000 872 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 872 L CA 0.000 54.858 54.840 0.031 0.000 0.000 872 L CB 0.000 42.076 42.059 0.028 0.000 0.000 872 L HN 0.000 nan 8.230 nan 0.000 0.000