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 1n5a_1_L DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 A N 1.823 124.657 122.820 0.023 0.000 2.304 2 A HA 0.510 4.830 4.320 0.000 0.000 0.271 2 A C -0.072 177.553 177.584 0.068 0.000 1.091 2 A CA -0.416 51.645 52.037 0.041 0.000 0.812 2 A CB 1.006 20.030 19.000 0.040 0.000 1.056 2 A HN 0.416 nan 8.150 nan 0.000 0.489 3 V N 0.650 120.616 119.914 0.087 0.000 3.083 3 V HA 0.547 4.667 4.120 0.000 0.000 0.306 3 V C -0.697 175.515 176.094 0.198 0.000 1.077 3 V CA -0.125 62.255 62.300 0.132 0.000 1.073 3 V CB 1.339 33.224 31.823 0.103 0.000 1.081 3 V HN 0.947 nan 8.190 nan 0.000 0.474 4 Y N 4.746 125.042 120.300 -0.006 0.000 2.354 4 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 4 Y C -0.074 175.770 175.900 -0.094 0.000 1.011 4 Y CA -0.824 57.240 58.100 -0.059 0.000 1.099 4 Y CB 0.959 39.371 38.460 -0.080 0.000 1.179 4 Y HN 0.804 nan 8.280 nan 0.000 0.442 5 N N 3.776 122.215 118.700 -0.434 0.000 2.354 5 N HA 0.203 4.943 4.740 0.000 0.000 0.246 5 N C -0.568 174.615 175.510 -0.544 0.000 1.285 5 N CA -0.186 52.697 53.050 -0.279 0.000 0.925 5 N CB 0.738 39.150 38.487 -0.125 0.000 1.174 5 N HN 0.540 nan 8.380 nan 0.000 0.478 6 F N 0.318 120.135 119.950 -0.222 0.000 2.646 6 F HA 0.426 4.953 4.527 -0.000 0.000 0.162 6 F C 0.891 176.617 175.800 -0.122 0.000 1.332 6 F CA -0.404 57.493 58.000 -0.171 0.000 1.050 6 F CB -0.613 38.331 39.000 -0.094 0.000 1.822 6 F HN 0.351 nan 8.300 nan 0.000 0.490 7 A N 0.667 123.639 122.820 0.254 0.000 2.477 7 A HA 0.410 4.731 4.320 0.000 0.000 0.246 7 A C 0.237 177.849 177.584 0.047 0.000 1.078 7 A CA 0.052 52.148 52.037 0.099 0.000 0.770 7 A CB -0.668 18.379 19.000 0.077 0.000 1.011 7 A HN 0.548 nan 8.150 nan 0.000 0.494 8 T N 1.166 115.729 114.554 0.015 0.000 2.732 8 T HA 0.528 4.878 4.350 0.000 0.000 0.287 8 T C 0.629 175.333 174.700 0.007 0.000 0.993 8 T CA -0.316 61.785 62.100 0.002 0.000 0.966 8 T CB 0.181 69.044 68.868 -0.007 0.000 1.047 8 T HN 0.534 nan 8.240 nan 0.000 0.527 9 M N 0.000 119.601 119.600 0.002 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.302 55.300 0.003 0.000 0.988 9 M CB 0.000 32.601 32.600 0.001 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411