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 1dpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVGFFKRNRA ALEEDDEEGE 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 4.374 4.320 0.090 0.000 0.191 1 K C 0.000 176.640 176.600 0.067 0.000 0.988 1 K CA 0.000 56.319 56.287 0.053 0.000 0.838 1 K CB 0.000 32.522 32.500 0.036 0.000 1.064 2 V N 0.742 120.741 119.914 0.142 0.000 5.176 2 V HA -0.330 4.004 4.120 0.357 0.000 0.252 2 V C -0.430 175.784 176.094 0.201 0.000 0.665 2 V CA 0.334 62.738 62.300 0.174 0.000 0.654 2 V CB 0.390 32.162 31.823 -0.085 0.000 0.440 2 V HN 0.247 8.540 8.190 0.171 0.000 0.806 3 G N -0.334 108.539 108.800 0.121 0.000 2.441 3 G HA2 -0.098 3.857 3.960 -0.008 0.000 0.212 3 G HA3 -0.098 3.706 3.960 -0.259 0.000 0.212 3 G C 0.249 175.130 174.900 -0.031 0.000 1.164 3 G CA 0.771 45.826 45.100 -0.074 0.000 0.811 3 G HN 0.135 8.498 8.290 0.128 0.004 0.535 4 F N 1.525 121.564 119.950 0.149 0.000 2.087 4 F HA -0.392 4.157 4.527 0.036 0.000 0.299 4 F C 1.759 177.602 175.800 0.071 0.000 1.100 4 F CA 2.298 60.344 58.000 0.076 0.000 1.226 4 F CB -0.934 38.082 39.000 0.026 0.000 0.983 4 F HN -0.176 7.906 8.300 -0.364 0.000 0.479 5 F N -3.057 117.027 119.950 0.223 0.000 2.087 5 F HA -0.552 4.040 4.527 0.108 0.000 0.299 5 F C 2.085 177.924 175.800 0.064 0.000 1.100 5 F CA 4.324 62.392 58.000 0.115 0.000 1.226 5 F CB -0.476 38.578 39.000 0.090 0.000 0.983 5 F HN -0.078 8.790 8.300 0.940 -0.004 0.479 6 K N -1.128 119.413 120.400 0.235 0.000 2.044 6 K HA -0.284 4.104 4.320 0.113 0.000 0.204 6 K C 2.271 178.907 176.600 0.059 0.000 1.049 6 K CA 2.846 59.200 56.287 0.112 0.000 0.945 6 K CB -0.051 32.490 32.500 0.068 0.000 0.724 6 K HN -0.299 8.019 8.250 0.268 0.093 0.440 7 R N -2.860 117.660 120.500 0.034 0.000 2.226 7 R HA -0.352 3.984 4.340 -0.007 0.000 0.246 7 R C 2.194 178.506 176.300 0.021 0.000 1.161 7 R CA 2.571 58.674 56.100 0.005 0.000 0.997 7 R CB -0.927 29.355 30.300 -0.029 0.000 0.870 7 R HN 0.223 8.512 8.270 0.032 0.000 0.465 8 N N -1.410 117.310 118.700 0.033 0.000 2.176 8 N HA -0.040 4.705 4.740 0.008 0.000 0.187 8 N C 2.086 177.606 175.510 0.016 0.000 1.043 8 N CA 2.324 55.381 53.050 0.013 0.000 0.851 8 N CB 0.352 38.828 38.487 -0.018 0.000 1.018 8 N HN -0.106 8.144 8.380 0.055 0.163 0.436 9 R N 1.054 121.573 120.500 0.031 0.000 2.355 9 R HA -0.205 4.238 4.340 0.023 -0.089 0.219 9 R C 2.262 178.575 176.300 0.022 0.000 1.107 9 R CA 2.067 58.185 56.100 0.030 0.000 1.021 9 R CB -0.633 29.695 30.300 0.047 0.000 0.852 9 R HN -0.504 7.794 8.270 0.047 0.000 0.475 10 A N 0.235 123.067 122.820 0.019 0.000 1.948 10 A HA -0.185 4.142 4.320 0.012 0.000 0.220 10 A C 0.397 177.986 177.584 0.008 0.000 1.177 10 A CA 2.591 54.635 52.037 0.011 0.000 0.636 10 A CB -0.491 18.512 19.000 0.006 0.000 0.815 10 A HN -0.068 7.979 8.150 0.022 0.117 0.449 11 A N -5.408 117.416 122.820 0.008 0.000 2.676 11 A HA 0.225 4.548 4.320 0.005 0.000 0.297 11 A C -1.045 176.542 177.584 0.006 0.000 1.132 11 A CA -1.015 51.025 52.037 0.005 0.000 0.972 11 A CB 0.679 19.680 19.000 0.003 0.000 1.197 11 A HN -0.470 7.671 8.150 0.008 0.014 0.524 12 L N -3.225 118.004 121.223 0.009 0.000 3.600 12 L HA -0.336 4.011 4.340 0.013 0.000 0.424 12 L C -0.711 176.162 176.870 0.005 0.000 1.260 12 L CA 0.537 55.383 54.840 0.009 0.000 0.883 12 L CB -2.849 39.214 42.059 0.007 0.000 1.895 12 L HN -0.076 7.955 8.230 0.011 0.205 0.827 13 E N -3.850 116.353 120.200 0.005 0.000 2.660 13 E HA -0.573 3.782 4.350 -0.007 -0.009 0.260 13 E C -0.363 176.232 176.600 -0.007 0.000 1.122 13 E CA 1.294 57.691 56.400 -0.005 0.000 0.755 13 E CB -0.596 29.099 29.700 -0.009 0.000 1.345 13 E HN 0.037 8.267 8.360 0.009 0.136 0.421 14 E N -4.690 115.508 120.200 -0.002 0.000 2.253 14 E HA -0.366 3.982 4.350 -0.003 0.000 0.202 14 E C 1.128 177.725 176.600 -0.006 0.000 1.014 14 E CA 2.340 58.738 56.400 -0.003 0.000 0.823 14 E CB -0.238 29.462 29.700 -0.001 0.000 0.736 14 E HN -0.687 7.508 8.360 0.001 0.166 0.478 15 D N -1.329 119.067 120.400 -0.007 0.000 2.911 15 D HA -0.074 4.562 4.640 -0.006 0.000 0.233 15 D C 0.013 176.303 176.300 -0.017 0.000 1.134 15 D CA -0.419 53.575 54.000 -0.009 0.000 1.011 15 D CB -1.107 39.689 40.800 -0.007 0.000 1.174 15 D HN 0.067 8.387 8.370 -0.006 0.047 0.440 16 D N 2.042 122.433 120.400 -0.015 0.000 2.636 16 D HA -0.201 4.424 4.640 -0.024 0.000 0.256 16 D C 0.307 176.597 176.300 -0.018 0.000 1.280 16 D CA -0.633 53.356 54.000 -0.018 0.000 0.910 16 D CB -1.954 38.838 40.800 -0.013 0.000 1.045 16 D HN 0.670 8.932 8.370 -0.011 0.101 0.472 17 E N 0.987 121.175 120.200 -0.019 0.000 2.086 17 E HA -0.405 3.937 4.350 -0.014 0.000 0.200 17 E C 1.653 178.241 176.600 -0.021 0.000 1.012 17 E CA 3.239 59.628 56.400 -0.018 0.000 0.812 17 E CB -0.236 29.453 29.700 -0.018 0.000 0.743 17 E HN 0.361 8.555 8.360 -0.020 0.154 0.453 18 E N -1.616 118.567 120.200 -0.028 0.000 2.230 18 E HA -0.080 4.255 4.350 -0.025 0.000 0.192 18 E C 1.401 177.986 176.600 -0.024 0.000 0.987 18 E CA 1.193 57.576 56.400 -0.029 0.000 0.841 18 E CB -0.207 29.469 29.700 -0.039 0.000 0.783 18 E HN 0.108 8.450 8.360 -0.033 -0.002 0.481 19 G N -1.644 107.142 108.800 -0.023 0.000 2.679 19 G HA2 -0.258 3.691 3.960 -0.017 0.000 0.212 19 G HA3 -0.258 3.691 3.960 -0.017 0.000 0.212 19 G C 0.061 174.953 174.900 -0.013 0.000 1.137 19 G CA -0.144 44.945 45.100 -0.018 0.000 0.787 19 G HN 0.080 8.226 8.290 -0.026 0.129 0.534 20 E N 0.000 120.192 120.200 -0.013 0.000 0.000 20 E HA 0.000 4.345 4.350 -0.009 0.000 0.000 20 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 20 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 20 E HN 0.000 8.166 8.360 -0.015 0.185 0.000