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 1dei_1_C 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.167 45.100 0.113 0.000 0.502 2 I N 0.222 120.644 120.570 -0.247 0.000 2.361 2 I HA -0.081 4.090 4.170 0.002 0.000 0.251 2 I C 2.405 178.382 176.117 -0.233 0.000 1.133 2 I CA 1.322 62.317 61.300 -0.509 0.000 1.413 2 I CB -0.033 37.378 38.000 -0.982 0.000 1.073 2 I HN 0.202 nan 8.210 nan 0.000 0.424 3 V N 0.926 120.753 119.914 -0.145 0.000 2.453 3 V HA -0.230 3.891 4.120 0.002 0.000 0.247 3 V C 2.302 178.362 176.094 -0.057 0.000 1.048 3 V CA 1.848 64.094 62.300 -0.089 0.000 1.049 3 V CB -0.597 31.188 31.823 -0.064 0.000 0.672 3 V HN 0.411 nan 8.190 nan 0.000 0.457 4 E N -0.063 120.113 120.200 -0.040 0.000 2.072 4 E HA -0.213 4.138 4.350 0.002 0.000 0.191 4 E C 2.276 178.869 176.600 -0.011 0.000 0.985 4 E CA 1.243 57.633 56.400 -0.016 0.000 0.801 4 E CB -0.251 29.450 29.700 0.002 0.000 0.750 4 E HN 0.623 nan 8.360 nan 0.000 0.452 5 Q N -0.993 118.800 119.800 -0.012 0.000 2.083 5 Q HA -0.059 4.282 4.340 0.002 0.000 0.198 5 Q C 1.757 177.749 176.000 -0.012 0.000 0.969 5 Q CA 1.428 57.235 55.803 0.006 0.000 0.838 5 Q CB 0.090 28.853 28.738 0.042 0.000 0.900 5 Q HN 0.332 nan 8.270 nan 0.000 0.436 6 c N -2.044 116.529 118.600 -0.045 0.000 2.820 6 c HA 0.163 4.734 4.570 0.002 0.000 0.323 6 c C 2.506 176.572 174.090 -0.041 0.000 1.279 6 c CA -0.705 55.596 56.329 -0.045 0.000 1.790 6 c CB -0.367 42.099 42.510 -0.073 0.000 2.328 6 c HN 0.673 nan 8.230 nan 0.000 0.579 7 C N 0.592 119.866 119.300 -0.043 0.000 2.543 7 C HA 0.039 4.500 4.460 0.002 0.000 0.289 7 C C 2.878 177.854 174.990 -0.023 0.000 1.368 7 C CA 1.560 60.557 59.018 -0.035 0.000 1.778 7 C CB -1.055 26.661 27.740 -0.040 0.000 2.155 7 C HN 0.584 nan 8.230 nan 0.000 0.529 8 T N 0.743 115.285 114.554 -0.020 0.000 2.732 8 T HA 0.031 4.382 4.350 0.002 0.000 0.261 8 T C 1.107 175.802 174.700 -0.009 0.000 1.040 8 T CA 1.385 63.478 62.100 -0.013 0.000 1.145 8 T CB -0.196 68.666 68.868 -0.010 0.000 0.866 8 T HN 0.510 nan 8.240 nan 0.000 0.427 9 S N -0.316 115.380 115.700 -0.006 0.000 2.690 9 S HA 0.605 5.076 4.470 0.002 0.000 0.285 9 S C -0.122 174.476 174.600 -0.004 0.000 1.135 9 S CA -0.704 57.495 58.200 -0.002 0.000 1.020 9 S CB 0.697 63.901 63.200 0.006 0.000 1.159 9 S HN 0.201 nan 8.310 nan 0.000 0.534 10 I N 1.352 121.922 120.570 -0.000 0.000 2.354 10 I HA 0.368 4.539 4.170 0.002 0.000 0.292 10 I C -0.042 176.076 176.117 0.003 0.000 0.989 10 I CA -0.503 60.795 61.300 -0.003 0.000 1.188 10 I CB 0.994 38.992 38.000 -0.003 0.000 1.342 10 I HN 0.680 nan 8.210 nan 0.000 0.457 11 c N 3.505 122.104 118.600 -0.002 0.000 2.470 11 c HA 0.864 5.435 4.570 0.002 0.000 0.341 11 c C 0.567 174.652 174.090 -0.009 0.000 1.190 11 c CA -0.619 55.715 56.329 0.010 0.000 1.904 11 c CB 1.155 43.673 42.510 0.014 0.000 2.354 11 c HN 0.816 nan 8.230 nan 0.000 0.509 12 S N 1.398 117.097 115.700 -0.001 0.000 2.693 12 S HA 0.424 4.895 4.470 0.002 0.000 0.276 12 S C 0.667 175.179 174.600 -0.147 0.000 1.192 12 S CA -0.393 57.761 58.200 -0.075 0.000 0.994 12 S CB 0.990 64.183 63.200 -0.012 0.000 1.012 12 S HN 1.352 nan 8.310 nan 0.000 0.550 13 L N 0.795 121.814 121.223 -0.340 0.000 2.081 13 L HA -0.063 4.278 4.340 0.002 0.000 0.212 13 L C 1.915 178.654 176.870 -0.220 0.000 1.080 13 L CA 1.922 56.567 54.840 -0.324 0.000 0.754 13 L CB -1.130 40.647 42.059 -0.469 0.000 0.893 13 L HN 0.817 nan 8.230 nan 0.000 0.433 14 Y N -0.259 120.060 120.300 0.032 0.000 2.200 14 Y HA -0.194 4.357 4.550 0.002 0.000 0.290 14 Y C 2.682 178.610 175.900 0.047 0.000 1.137 14 Y CA 1.410 59.528 58.100 0.030 0.000 1.163 14 Y CB -1.115 37.357 38.460 0.019 0.000 0.988 14 Y HN 0.321 nan 8.280 nan 0.000 0.518 15 Q N -0.088 119.825 119.800 0.188 0.000 2.084 15 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 15 Q C 2.290 178.434 176.000 0.240 0.000 0.978 15 Q CA 1.523 57.437 55.803 0.186 0.000 0.844 15 Q CB -0.385 28.449 28.738 0.160 0.000 0.898 15 Q HN 0.480 nan 8.270 nan 0.000 0.426 16 L N 0.563 121.877 121.223 0.152 0.000 2.046 16 L HA -0.202 4.139 4.340 0.002 0.000 0.208 16 L C 2.166 179.149 176.870 0.187 0.000 1.077 16 L CA 1.189 56.127 54.840 0.164 0.000 0.747 16 L CB -0.270 41.819 42.059 0.051 0.000 0.896 16 L HN 0.242 nan 8.230 nan 0.000 0.432 17 E N -0.052 120.223 120.200 0.125 0.000 2.160 17 E HA -0.231 4.120 4.350 0.002 0.000 0.195 17 E C 1.654 178.300 176.600 0.076 0.000 0.991 17 E CA 1.092 57.552 56.400 0.101 0.000 0.810 17 E CB -0.088 29.679 29.700 0.112 0.000 0.742 17 E HN 0.432 nan 8.360 nan 0.000 0.466 18 N N -0.379 118.356 118.700 0.059 0.000 2.520 18 N HA -0.113 4.628 4.740 0.002 0.000 0.185 18 N C 0.536 175.907 175.510 -0.231 0.000 1.068 18 N CA 0.818 53.815 53.050 -0.089 0.000 0.911 18 N CB 0.008 38.397 38.487 -0.163 0.000 0.961 18 N HN 0.280 nan 8.380 nan 0.000 0.446 19 Y N -0.534 119.778 120.300 0.020 0.000 2.457 19 Y HA 0.230 4.780 4.550 0.000 0.000 0.263 19 Y C 0.883 176.790 175.900 0.011 0.000 1.164 19 Y CA -0.610 57.498 58.100 0.013 0.000 1.274 19 Y CB 0.091 38.557 38.460 0.010 0.000 1.097 19 Y HN -0.074 nan 8.280 nan 0.000 0.523 20 C N 0.547 119.904 119.300 0.095 0.000 2.563 20 C HA 0.210 4.671 4.460 0.002 0.000 0.358 20 C C 0.756 175.769 174.990 0.038 0.000 1.336 20 C CA -0.525 58.534 59.018 0.068 0.000 2.454 20 C CB 0.115 27.885 27.740 0.051 0.000 2.448 20 C HN 0.554 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.720 118.700 0.034 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.500 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667