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 1t2v_1_G DATA FIRST_RESID 1 DATA SEQUENCE GAAYDIXQVF PFAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 2 A N 0.375 123.230 122.820 0.059 0.000 2.178 2 A HA 0.703 5.023 4.320 -0.000 0.000 0.211 2 A C 1.505 179.177 177.584 0.147 0.000 1.157 2 A CA 1.595 53.682 52.037 0.083 0.000 0.780 2 A CB -0.076 18.958 19.000 0.057 0.000 0.828 2 A HN 2.024 nan 8.150 nan 0.000 0.476 3 A N -0.192 122.700 122.820 0.119 0.000 2.312 3 A HA 0.700 5.020 4.320 -0.000 0.000 0.328 3 A C -0.542 177.149 177.584 0.178 0.000 1.158 3 A CA -0.500 51.597 52.037 0.101 0.000 0.821 3 A CB 0.322 19.332 19.000 0.017 0.000 1.170 3 A HN 1.053 nan 8.150 nan 0.000 0.490 4 Y N -0.656 119.641 120.300 -0.005 0.000 2.552 4 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 4 Y C -1.178 174.717 175.900 -0.007 0.000 1.094 4 Y CA -1.427 56.670 58.100 -0.005 0.000 1.028 4 Y CB 1.088 39.545 38.460 -0.004 0.000 1.321 4 Y HN 0.486 nan 8.280 nan 0.000 0.456 5 D N 3.049 123.494 120.400 0.074 0.000 2.256 5 D HA 0.374 5.014 4.640 -0.000 0.000 0.250 5 D C -0.494 175.840 176.300 0.057 0.000 1.093 5 D CA 0.279 54.277 54.000 -0.004 0.000 0.882 5 D CB 2.086 42.896 40.800 0.017 0.000 1.185 5 D HN 0.411 nan 8.370 nan 0.000 0.437 9 V N 2.250 121.975 119.914 -0.315 0.000 2.617 9 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 9 V C -0.847 174.997 176.094 -0.417 0.000 1.048 9 V CA -0.173 62.004 62.300 -0.206 0.000 0.964 9 V CB 0.920 32.686 31.823 -0.095 0.000 1.004 9 V HN 0.580 nan 8.190 nan 0.000 0.466 10 F N 4.632 124.583 119.950 0.002 0.000 2.311 10 F HA 0.511 5.038 4.527 0.000 0.000 0.371 10 F C -1.536 174.265 175.800 0.001 0.000 1.083 10 F CA -1.668 56.333 58.000 0.001 0.000 1.113 10 F CB 0.598 39.599 39.000 0.002 0.000 1.349 10 F HN 0.409 nan 8.300 nan 0.000 0.470 11 P HA 0.288 nan 4.420 nan 0.000 0.277 11 P C -0.137 177.207 177.300 0.074 0.000 1.271 11 P CA -0.506 62.631 63.100 0.061 0.000 0.795 11 P CB 0.371 32.081 31.700 0.018 0.000 1.101 12 F N -0.635 119.344 119.950 0.049 0.000 2.578 12 F HA 0.476 5.003 4.527 -0.000 0.000 0.376 12 F C 0.716 176.538 175.800 0.037 0.000 1.085 12 F CA -0.638 57.386 58.000 0.041 0.000 1.260 12 F CB -0.687 38.330 39.000 0.027 0.000 1.095 12 F HN 0.664 nan 8.300 nan 0.000 0.573 13 A N 2.726 125.569 122.820 0.038 0.000 2.616 13 A HA 0.961 5.281 4.320 -0.000 0.000 0.253 13 A C 0.636 178.233 177.584 0.022 0.000 1.239 13 A CA -0.120 51.936 52.037 0.031 0.000 0.914 13 A CB -0.036 18.988 19.000 0.040 0.000 1.454 13 A HN 1.968 nan 8.150 nan 0.000 0.460 14 K N 0.000 120.411 120.400 0.019 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.295 56.287 0.013 0.000 0.838 14 K CB 0.000 32.507 32.500 0.011 0.000 1.064 14 K HN 0.000 nan 8.250 nan 0.000 0.543