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 1fpc_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEYL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.228 176.300 -0.120 0.000 2.045 55 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 55 D CB 0.000 40.833 40.800 0.054 0.000 0.688 56 F N 2.779 122.729 119.950 0.001 0.000 2.529 56 F HA 0.244 4.773 4.527 0.003 0.000 0.365 56 F C 1.144 176.947 175.800 0.004 0.000 1.102 56 F CA 0.336 58.337 58.000 0.002 0.000 1.271 56 F CB 0.571 39.571 39.000 0.001 0.000 1.120 56 F HN -0.025 nan 8.300 nan 0.000 0.579 57 E N 2.330 122.592 120.200 0.103 0.000 2.349 57 E HA 0.139 4.488 4.350 -0.002 0.000 0.262 57 E C -0.716 175.956 176.600 0.120 0.000 1.088 57 E CA -0.975 55.473 56.400 0.080 0.000 0.899 57 E CB 0.689 30.410 29.700 0.035 0.000 1.044 57 E HN 0.489 nan 8.360 nan 0.000 0.420 58 E N 2.398 122.650 120.200 0.087 0.000 2.414 58 E HA 0.130 4.479 4.350 -0.002 0.000 0.263 58 E C -0.015 176.638 176.600 0.088 0.000 1.000 58 E CA 0.234 56.683 56.400 0.082 0.000 0.914 58 E CB 0.232 29.968 29.700 0.059 0.000 0.948 58 E HN 0.437 nan 8.360 nan 0.000 0.444 59 I N -1.153 119.475 120.570 0.096 0.000 2.525 59 I HA 0.539 4.708 4.170 -0.002 0.000 0.301 59 I C -2.182 174.025 176.117 0.150 0.000 0.992 59 I CA -2.957 58.420 61.300 0.128 0.000 1.162 59 I CB 1.530 39.601 38.000 0.119 0.000 1.332 59 I HN 0.218 nan 8.210 nan 0.000 0.458 60 P HA 0.125 nan 4.420 nan 0.000 0.260 60 P C 0.695 178.041 177.300 0.077 0.000 1.185 60 P CA 0.353 63.526 63.100 0.122 0.000 0.763 60 P CB 0.565 32.325 31.700 0.101 0.000 0.776 61 E N 2.548 122.756 120.200 0.013 0.000 2.273 61 E HA -0.247 4.102 4.350 -0.002 0.000 0.198 61 E C 1.986 178.542 176.600 -0.074 0.000 1.002 61 E CA 2.052 58.450 56.400 -0.005 0.000 0.828 61 E CB -1.366 nan 29.700 nan 0.000 0.747 61 E HN 0.674 nan 8.360 nan 0.000 0.491 62 E N -0.385 119.692 120.200 -0.205 0.000 2.147 62 E HA -0.237 4.111 4.350 -0.002 0.000 0.199 62 E C 1.932 178.294 176.600 -0.396 0.000 1.005 62 E CA 1.571 57.740 56.400 -0.383 0.000 0.810 62 E CB -0.925 28.380 29.700 -0.658 0.000 0.736 62 E HN 0.854 nan 8.360 nan 0.000 0.460 63 Y N -0.194 120.107 120.300 0.002 0.000 2.138 63 Y HA 0.236 4.783 4.550 -0.005 0.000 0.286 63 Y C 1.789 177.687 175.900 -0.003 0.000 1.115 63 Y CA 0.137 58.237 58.100 0.001 0.000 1.105 63 Y CB -0.824 37.637 38.460 0.003 0.000 1.004 63 Y HN 0.152 nan 8.280 nan 0.000 0.494 64 L N 0.000 121.311 121.223 0.147 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 64 L CA 0.000 54.884 54.840 0.074 0.000 0.813 64 L CB 0.000 42.092 42.059 0.055 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502