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 1pen_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSLPPcAA NNPDYc 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 c N -0.312 118.335 118.600 0.079 0.000 2.376 2 c HA -0.175 4.397 4.570 0.004 0.000 0.275 2 c C 2.996 177.135 174.090 0.082 0.000 1.200 2 c CA 2.171 58.553 56.329 0.089 0.000 1.756 2 c CB -1.267 41.326 42.510 0.138 0.000 2.050 2 c HN 0.728 nan 8.230 nan 0.000 0.460 3 c N 1.330 119.984 118.600 0.090 0.000 2.449 3 c HA 0.007 4.579 4.570 0.004 0.000 0.283 3 c C 2.667 176.769 174.090 0.021 0.000 1.453 3 c CA 1.292 57.646 56.329 0.042 0.000 1.779 3 c CB -1.762 40.746 42.510 -0.003 0.000 1.779 3 c HN 0.886 nan 8.230 nan 0.000 0.546 4 S N -0.913 114.802 115.700 0.025 0.000 2.540 4 S HA 0.251 4.723 4.470 0.004 0.000 0.218 4 S C 0.017 174.627 174.600 0.016 0.000 0.977 4 S CA -0.094 58.115 58.200 0.015 0.000 0.918 4 S CB -0.172 63.036 63.200 0.014 0.000 0.806 4 S HN 0.387 nan 8.310 nan 0.000 0.496 5 L N 2.888 124.124 121.223 0.022 0.000 2.262 5 L HA 0.535 4.877 4.340 0.004 0.000 0.288 5 L C -2.053 174.828 176.870 0.019 0.000 1.035 5 L CA -2.248 52.604 54.840 0.019 0.000 0.820 5 L CB 1.332 43.404 42.059 0.021 0.000 1.204 5 L HN -0.144 nan 8.230 nan 0.000 0.424 6 P HA -0.172 nan 4.420 nan 0.000 0.218 6 P C -1.482 175.826 177.300 0.014 0.000 1.165 6 P CA 2.014 65.121 63.100 0.012 0.000 0.922 6 P CB -0.741 30.964 31.700 0.009 0.000 0.794 7 P HA -0.119 nan 4.420 nan 0.000 0.216 7 P C 1.796 179.107 177.300 0.018 0.000 1.150 7 P CA 1.103 64.212 63.100 0.013 0.000 0.837 7 P CB -0.585 31.121 31.700 0.011 0.000 0.786 8 c N -0.640 117.973 118.600 0.023 0.000 2.476 8 c HA 0.101 4.674 4.570 0.004 0.000 0.278 8 c C 2.843 176.960 174.090 0.044 0.000 1.274 8 c CA 1.228 57.576 56.329 0.032 0.000 1.713 8 c CB -1.620 40.912 42.510 0.037 0.000 2.039 8 c HN 0.209 nan 8.230 nan 0.000 0.484 9 A N 0.426 123.271 122.820 0.042 0.000 1.883 9 A HA 0.020 4.342 4.320 0.004 0.000 0.217 9 A C 2.419 180.023 177.584 0.034 0.000 1.186 9 A CA 2.316 54.378 52.037 0.042 0.000 0.624 9 A CB -1.158 17.858 19.000 0.025 0.000 0.822 9 A HN 0.806 nan 8.150 nan 0.000 0.444 10 A N -0.274 122.561 122.820 0.024 0.000 1.969 10 A HA -0.138 4.185 4.320 0.004 0.000 0.218 10 A C 1.768 179.366 177.584 0.022 0.000 1.169 10 A CA 1.582 53.630 52.037 0.019 0.000 0.635 10 A CB -0.456 18.552 19.000 0.014 0.000 0.810 10 A HN 0.539 nan 8.150 nan 0.000 0.445 11 N N 0.315 119.030 118.700 0.026 0.000 2.412 11 N HA 0.002 4.745 4.740 0.004 0.000 0.184 11 N C -0.321 175.209 175.510 0.034 0.000 1.101 11 N CA 0.357 53.422 53.050 0.024 0.000 0.881 11 N CB 0.081 38.579 38.487 0.018 0.000 0.969 11 N HN 0.431 nan 8.380 nan 0.000 0.459 12 N N 0.660 119.391 118.700 0.051 0.000 2.672 12 N HA 0.142 4.884 4.740 0.004 0.000 0.295 12 N C -2.047 173.515 175.510 0.086 0.000 1.924 12 N CA -0.801 52.295 53.050 0.078 0.000 0.851 12 N CB 1.810 40.364 38.487 0.112 0.000 1.281 12 N HN 0.128 nan 8.380 nan 0.000 0.494 13 P HA -0.130 nan 4.420 nan 0.000 0.220 13 P C 0.821 178.144 177.300 0.039 0.000 1.148 13 P CA 1.208 64.329 63.100 0.035 0.000 0.803 13 P CB 0.340 32.053 31.700 0.022 0.000 0.782 14 D N -0.792 119.644 120.400 0.061 0.000 2.144 14 D HA -0.232 4.411 4.640 0.004 0.000 0.200 14 D C 2.032 178.395 176.300 0.105 0.000 0.978 14 D CA 1.163 55.203 54.000 0.067 0.000 0.833 14 D CB -1.327 39.513 40.800 0.067 0.000 0.961 14 D HN 0.207 nan 8.370 nan 0.000 0.470 15 Y N 0.932 121.232 120.300 -0.000 0.000 2.262 15 Y HA 0.155 4.705 4.550 -0.000 0.000 0.295 15 Y C 1.307 177.207 175.900 -0.000 0.000 1.121 15 Y CA -0.352 57.748 58.100 -0.000 0.000 1.144 15 Y CB -0.149 38.311 38.460 -0.000 0.000 1.043 15 Y HN 0.001 nan 8.280 nan 0.000 0.528 16 c N 0.000 118.544 118.600 -0.093 0.000 2.653 16 c HA 0.000 4.573 4.570 0.004 0.000 0.325 16 c CA 0.000 56.226 56.329 -0.172 0.000 1.963 16 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568