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 1xj7_1_B DATA FIRST_RESID 920 DATA SEQUENCE HKKLLQLLT 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 920 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 920 H C 0.000 175.328 175.328 -0.000 0.000 0.993 920 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 920 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 921 K N -0.218 120.505 120.400 0.538 0.000 3.105 921 K HA 0.117 4.437 4.320 0.000 0.000 0.209 921 K C 1.280 177.963 176.600 0.137 0.000 1.828 921 K CA -0.076 56.346 56.287 0.224 0.000 1.382 921 K CB 0.169 32.753 32.500 0.141 0.000 2.153 921 K HN 0.244 nan 8.250 nan 0.000 0.588 922 K N 1.648 122.173 120.400 0.208 0.000 2.504 922 K HA 0.008 4.328 4.320 0.000 0.000 0.195 922 K C 1.809 178.338 176.600 -0.119 0.000 1.036 922 K CA 0.530 56.850 56.287 0.057 0.000 0.984 922 K CB 0.130 32.713 32.500 0.139 0.000 0.788 922 K HN 0.051 nan 8.250 nan 0.000 0.488 923 L N -0.045 120.945 121.223 -0.387 0.000 2.362 923 L HA 0.109 4.449 4.340 0.000 0.000 0.204 923 L C 1.777 178.523 176.870 -0.206 0.000 1.060 923 L CA 0.685 55.295 54.840 -0.383 0.000 0.827 923 L CB -0.435 41.216 42.059 -0.680 0.000 1.027 923 L HN -0.060 nan 8.230 nan 0.000 0.474 924 L N 0.433 121.555 121.223 -0.168 0.000 2.263 924 L HA -0.247 4.093 4.340 0.000 0.000 0.216 924 L C 2.505 179.342 176.870 -0.055 0.000 1.111 924 L CA 2.260 57.052 54.840 -0.081 0.000 0.773 924 L CB -0.733 41.303 42.059 -0.039 0.000 0.906 924 L HN 0.692 nan 8.230 nan 0.000 0.439 925 Q N -1.938 117.829 119.800 -0.055 0.000 2.079 925 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 925 Q C 2.133 178.113 176.000 -0.035 0.000 0.974 925 Q CA 1.735 57.517 55.803 -0.035 0.000 0.840 925 Q CB -0.867 27.855 28.738 -0.027 0.000 0.898 925 Q HN 0.420 nan 8.270 nan 0.000 0.430 926 L N 0.797 121.991 121.223 -0.047 0.000 2.265 926 L HA -0.006 4.334 4.340 0.000 0.000 0.215 926 L C 1.939 178.789 176.870 -0.034 0.000 1.117 926 L CA 1.324 56.140 54.840 -0.039 0.000 0.782 926 L CB -0.304 41.727 42.059 -0.047 0.000 0.914 926 L HN 0.317 nan 8.230 nan 0.000 0.441 927 L N -1.216 119.984 121.223 -0.038 0.000 2.362 927 L HA -0.076 4.264 4.340 0.000 0.000 0.219 927 L C 0.792 177.649 176.870 -0.021 0.000 1.134 927 L CA 0.376 55.198 54.840 -0.029 0.000 0.807 927 L CB -0.722 41.318 42.059 -0.031 0.000 0.927 927 L HN 0.267 nan 8.230 nan 0.000 0.447 928 T N 0.000 114.542 114.554 -0.020 0.000 3.816 928 T HA 0.000 4.350 4.350 0.000 0.000 0.228 928 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 928 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 928 T HN 0.000 nan 8.240 nan 0.000 0.658