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 1iq1_1_B DATA FIRST_RESID 45 DATA SEQUENCE ENMLKRRNV 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 45 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 45 E C 0.000 176.600 176.600 -0.000 0.000 1.382 45 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 45 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 46 N N 1.212 119.912 118.700 -0.000 0.000 2.292 46 N HA 0.089 4.829 4.740 -0.000 0.000 0.258 46 N C 0.147 175.657 175.510 -0.000 0.000 1.261 46 N CA 0.155 53.205 53.050 -0.000 0.000 0.845 46 N CB 0.281 38.768 38.487 -0.000 0.000 1.064 46 N HN 0.629 9.009 8.380 -0.000 0.000 0.471 47 M N 2.254 121.854 119.600 -0.000 0.000 2.228 47 M HA 0.079 4.559 4.480 -0.000 0.000 0.326 47 M C 1.433 177.733 176.300 -0.000 0.000 1.122 47 M CA -0.342 54.958 55.300 -0.000 0.000 1.161 47 M CB 0.379 32.979 32.600 -0.000 0.000 1.437 47 M HN 0.459 8.749 8.290 -0.000 0.000 0.465 48 L N 1.674 122.897 121.223 -0.000 0.000 2.012 48 L HA -0.262 4.078 4.340 -0.000 0.000 0.236 48 L C 0.439 177.309 176.870 -0.000 0.000 1.099 48 L CA 2.146 56.986 54.840 -0.000 0.000 0.821 48 L CB -0.371 41.688 42.059 -0.000 0.000 0.918 48 L HN 0.633 8.863 8.230 -0.000 0.000 0.445 49 K N -0.938 119.462 120.400 -0.000 0.000 2.166 49 K HA 0.615 4.935 4.320 -0.000 0.000 0.245 49 K C -0.801 175.799 176.600 -0.000 0.000 0.967 49 K CA -0.724 55.563 56.287 -0.000 0.000 0.863 49 K CB 1.514 34.014 32.500 -0.000 0.000 1.107 49 K HN 0.025 8.275 8.250 -0.000 0.000 0.436 50 R N 1.108 121.608 120.500 -0.000 0.000 2.628 50 R HA 0.345 4.685 4.340 -0.000 0.000 0.288 50 R C -0.944 175.356 176.300 -0.000 0.000 0.980 50 R CA -0.980 55.120 56.100 -0.000 0.000 0.891 50 R CB 2.348 32.648 30.300 -0.000 0.000 1.188 50 R HN 0.483 8.753 8.270 -0.000 0.000 0.450 51 R N 1.815 122.315 120.500 -0.000 0.000 2.294 51 R HA 0.173 4.513 4.340 -0.000 0.000 0.319 51 R C -0.526 175.774 176.300 -0.000 0.000 0.984 51 R CA -0.557 55.543 56.100 -0.000 0.000 0.861 51 R CB 0.854 31.154 30.300 -0.000 0.000 1.104 51 R HN 0.464 8.734 8.270 -0.000 0.000 0.451 52 N N 4.031 122.731 118.700 -0.000 0.000 2.405 52 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 52 N C -0.947 174.563 175.510 -0.000 0.000 1.152 52 N CA 0.151 53.201 53.050 -0.000 0.000 0.948 52 N CB 0.839 39.326 38.487 -0.000 0.000 1.111 52 N HN 0.304 8.684 8.380 -0.000 0.000 0.485 53 V N 0.000 119.914 119.914 -0.000 0.000 2.409 53 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 53 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 53 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 53 V HN 0.000 8.190 8.190 -0.000 0.000 0.556