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 1fu2_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 0.000 175.005 174.900 0.175 0.000 0.946 1 G CA 0.000 45.176 45.100 0.128 0.000 0.502 2 I N 1.754 122.372 120.570 0.079 0.000 2.500 2 I HA -0.005 4.165 4.170 0.000 0.000 0.252 2 I C 2.784 178.860 176.117 -0.068 0.000 1.142 2 I CA 1.820 63.057 61.300 -0.105 0.000 1.451 2 I CB 0.023 37.575 38.000 -0.748 0.000 1.093 2 I HN 0.296 nan 8.210 nan 0.000 0.430 3 V N -0.721 119.160 119.914 -0.056 0.000 2.287 3 V HA -0.260 3.860 4.120 0.000 0.000 0.248 3 V C 2.230 178.319 176.094 -0.008 0.000 1.053 3 V CA 1.997 64.274 62.300 -0.040 0.000 1.027 3 V CB -1.453 30.351 31.823 -0.031 0.000 0.646 3 V HN 0.390 nan 8.190 nan 0.000 0.447 4 E N 0.552 120.759 120.200 0.013 0.000 2.130 4 E HA -0.233 4.117 4.350 0.000 0.000 0.196 4 E C 2.338 178.953 176.600 0.025 0.000 0.998 4 E CA 2.016 58.428 56.400 0.020 0.000 0.806 4 E CB -0.395 29.323 29.700 0.029 0.000 0.738 4 E HN 0.766 nan 8.360 nan 0.000 0.459 5 Q N -0.920 118.905 119.800 0.041 0.000 2.062 5 Q HA -0.047 4.293 4.340 0.000 0.000 0.196 5 Q C 2.063 178.081 176.000 0.030 0.000 0.967 5 Q CA 1.565 57.399 55.803 0.051 0.000 0.832 5 Q CB 0.148 28.948 28.738 0.104 0.000 0.899 5 Q HN 0.405 nan 8.270 nan 0.000 0.442 6 c N -1.621 116.984 118.600 0.007 0.000 2.609 6 c HA 0.156 4.726 4.570 0.000 0.000 0.305 6 c C 2.582 176.659 174.090 -0.022 0.000 1.319 6 c CA -0.725 55.597 56.329 -0.013 0.000 1.793 6 c CB -0.645 41.840 42.510 -0.041 0.000 2.260 6 c HN 0.643 nan 8.230 nan 0.000 0.535 7 C N 0.551 119.834 119.300 -0.027 0.000 2.527 7 C HA 0.050 4.510 4.460 0.000 0.000 0.280 7 C C 2.870 177.852 174.990 -0.013 0.000 1.353 7 C CA 1.394 60.398 59.018 -0.024 0.000 1.749 7 C CB -1.264 26.457 27.740 -0.031 0.000 2.088 7 C HN 0.598 nan 8.230 nan 0.000 0.508 8 T N 0.432 114.981 114.554 -0.008 0.000 3.014 8 T HA 0.149 4.499 4.350 0.000 0.000 0.263 8 T C 0.515 175.216 174.700 0.001 0.000 1.078 8 T CA 1.056 63.155 62.100 -0.002 0.000 1.135 8 T CB -0.032 68.837 68.868 0.002 0.000 0.895 8 T HN 0.537 nan 8.240 nan 0.000 0.480 9 S N -0.520 115.182 115.700 0.003 0.000 2.588 9 S HA 0.578 5.048 4.470 0.000 0.000 0.275 9 S C -0.916 173.687 174.600 0.005 0.000 1.130 9 S CA -0.779 57.425 58.200 0.006 0.000 0.855 9 S CB 1.809 65.016 63.200 0.012 0.000 1.116 9 S HN 0.205 nan 8.310 nan 0.000 0.472 10 I N 1.346 121.919 120.570 0.006 0.000 2.496 10 I HA 0.199 4.369 4.170 0.000 0.000 0.285 10 I C -0.277 175.847 176.117 0.012 0.000 1.080 10 I CA 0.030 61.333 61.300 0.004 0.000 1.404 10 I CB 0.337 38.339 38.000 0.002 0.000 1.403 10 I HN 0.436 nan 8.210 nan 0.000 0.539 11 c N 5.076 123.682 118.600 0.009 0.000 2.351 11 c HA 0.477 5.047 4.570 0.000 0.000 0.326 11 c C 0.584 174.681 174.090 0.011 0.000 1.272 11 c CA -0.229 56.113 56.329 0.022 0.000 1.650 11 c CB 1.174 43.700 42.510 0.026 0.000 2.257 11 c HN 0.781 nan 8.230 nan 0.000 0.505 12 S N 1.413 117.125 115.700 0.020 0.000 2.654 12 S HA 0.327 4.797 4.470 0.000 0.000 0.283 12 S C 0.961 175.544 174.600 -0.028 0.000 1.180 12 S CA -0.674 57.524 58.200 -0.002 0.000 1.021 12 S CB 1.006 64.217 63.200 0.018 0.000 1.018 12 S HN 0.709 nan 8.310 nan 0.000 0.532 13 L N 3.508 124.661 121.223 -0.116 0.000 2.011 13 L HA -0.191 4.149 4.340 0.000 0.000 0.225 13 L C 1.371 178.114 176.870 -0.210 0.000 1.084 13 L CA 2.331 57.026 54.840 -0.241 0.000 0.791 13 L CB -0.993 40.775 42.059 -0.485 0.000 0.898 13 L HN 0.852 nan 8.230 nan 0.000 0.440 14 Y N -0.283 120.035 120.300 0.030 0.000 2.632 14 Y HA -0.023 4.527 4.550 0.000 0.000 0.301 14 Y C 2.526 178.447 175.900 0.034 0.000 1.172 14 Y CA 0.685 58.801 58.100 0.027 0.000 1.328 14 Y CB -0.624 37.845 38.460 0.016 0.000 1.016 14 Y HN 0.473 nan 8.280 nan 0.000 0.529 15 Q N -1.016 118.872 119.800 0.147 0.000 2.331 15 Q HA -0.016 4.324 4.340 0.000 0.000 0.203 15 Q C 0.723 176.830 176.000 0.179 0.000 0.944 15 Q CA 0.676 56.557 55.803 0.131 0.000 0.892 15 Q CB 0.221 29.022 28.738 0.105 0.000 0.983 15 Q HN 0.338 nan 8.270 nan 0.000 0.482 16 L N -0.133 121.207 121.223 0.194 0.000 2.766 16 L HA 0.115 4.455 4.340 0.000 0.000 0.242 16 L C 1.327 178.335 176.870 0.230 0.000 1.136 16 L CA 0.450 55.493 54.840 0.338 0.000 0.933 16 L CB -0.053 42.138 42.059 0.220 0.000 1.241 16 L HN 0.035 nan 8.230 nan 0.000 0.522 17 E N 0.903 121.201 120.200 0.163 0.000 2.515 17 E HA -0.083 4.267 4.350 0.000 0.000 0.201 17 E C 0.913 177.586 176.600 0.121 0.000 1.071 17 E CA 0.418 56.919 56.400 0.168 0.000 0.880 17 E CB -0.055 29.851 29.700 0.343 0.000 0.828 17 E HN 0.698 nan 8.360 nan 0.000 0.540 18 N N -1.018 117.721 118.700 0.066 0.000 2.325 18 N HA -0.022 4.718 4.740 0.000 0.000 0.182 18 N C 0.993 176.429 175.510 -0.123 0.000 1.088 18 N CA 0.005 53.020 53.050 -0.058 0.000 0.879 18 N CB 0.051 38.447 38.487 -0.151 0.000 0.983 18 N HN 0.078 nan 8.380 nan 0.000 0.471 19 Y N 1.379 121.695 120.300 0.027 0.000 2.546 19 Y HA 0.109 4.659 4.550 0.000 0.000 0.287 19 Y C 1.061 176.970 175.900 0.015 0.000 1.158 19 Y CA -0.480 57.630 58.100 0.017 0.000 1.307 19 Y CB -0.197 38.270 38.460 0.012 0.000 1.036 19 Y HN 0.188 nan 8.280 nan 0.000 0.532 20 C N -0.713 118.665 119.300 0.131 0.000 2.484 20 C HA 0.438 4.898 4.460 0.000 0.000 0.409 20 C C 0.595 175.617 174.990 0.052 0.000 1.434 20 C CA -1.562 57.508 59.018 0.087 0.000 1.913 20 C CB 0.379 28.163 27.740 0.074 0.000 2.028 20 C HN 0.183 nan 8.230 nan 0.000 0.516 21 N N 0.000 118.725 118.700 0.041 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.501 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667