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 3inc_1_A 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 I N 0.417 120.950 120.570 -0.062 0.000 2.226 2 I HA -0.073 4.093 4.170 -0.007 0.000 0.245 2 I C 2.726 178.746 176.117 -0.162 0.000 1.100 2 I CA 1.717 62.922 61.300 -0.158 0.000 1.374 2 I CB -0.125 37.564 38.000 -0.519 0.000 1.057 2 I HN 0.249 nan 8.210 nan 0.000 0.413 3 V N 0.543 120.353 119.914 -0.174 0.000 2.295 3 V HA -0.281 3.835 4.120 -0.007 0.000 0.246 3 V C 2.446 178.497 176.094 -0.073 0.000 1.049 3 V CA 2.133 64.358 62.300 -0.126 0.000 1.024 3 V CB -0.800 30.956 31.823 -0.111 0.000 0.648 3 V HN 0.411 nan 8.190 nan 0.000 0.447 4 E N -0.287 119.882 120.200 -0.053 0.000 2.072 4 E HA -0.197 4.149 4.350 -0.007 0.000 0.190 4 E C 2.188 178.774 176.600 -0.024 0.000 0.982 4 E CA 1.092 57.474 56.400 -0.030 0.000 0.803 4 E CB -0.366 29.323 29.700 -0.019 0.000 0.755 4 E HN 0.625 nan 8.360 nan 0.000 0.453 5 Q N 0.085 119.872 119.800 -0.022 0.000 2.020 5 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 5 Q C 1.972 177.965 176.000 -0.012 0.000 0.982 5 Q CA 1.888 57.685 55.803 -0.010 0.000 0.838 5 Q CB -0.240 28.499 28.738 0.002 0.000 0.899 5 Q HN 0.372 nan 8.270 nan 0.000 0.423 6 c N -0.230 118.355 118.600 -0.025 0.000 2.411 6 c HA -0.149 4.417 4.570 -0.007 0.000 0.279 6 c C 2.959 177.037 174.090 -0.019 0.000 1.288 6 c CA 0.690 57.005 56.329 -0.023 0.000 1.764 6 c CB -1.260 41.226 42.510 -0.040 0.000 1.974 6 c HN 0.731 nan 8.230 nan 0.000 0.498 7 C N 0.910 120.196 119.300 -0.023 0.000 2.524 7 C HA -0.004 4.452 4.460 -0.007 0.000 0.284 7 C C 3.074 178.057 174.990 -0.012 0.000 1.346 7 C CA 1.704 60.711 59.018 -0.018 0.000 1.739 7 C CB -1.294 26.433 27.740 -0.022 0.000 2.119 7 C HN 0.737 nan 8.230 nan 0.000 0.501 8 T N -2.491 112.057 114.554 -0.010 0.000 3.009 8 T HA 0.076 4.421 4.350 -0.007 0.000 0.258 8 T C 1.580 176.278 174.700 -0.003 0.000 1.063 8 T CA 1.653 63.750 62.100 -0.006 0.000 1.139 8 T CB -0.177 68.688 68.868 -0.005 0.000 0.890 8 T HN 0.446 nan 8.240 nan 0.000 0.471 9 S N 0.793 116.492 115.700 -0.002 0.000 3.200 9 S HA 0.714 5.180 4.470 -0.007 0.000 0.173 9 S C -0.303 174.300 174.600 0.004 0.000 0.768 9 S CA -0.006 58.195 58.200 0.003 0.000 1.018 9 S CB 0.082 63.285 63.200 0.006 0.000 0.769 9 S HN 0.718 nan 8.310 nan 0.000 0.736 10 I N -0.282 120.292 120.570 0.008 0.000 2.947 10 I HA 0.674 4.840 4.170 -0.007 0.000 0.301 10 I C -1.345 174.782 176.117 0.017 0.000 1.453 10 I CA -1.274 60.032 61.300 0.010 0.000 0.984 10 I CB 1.639 39.648 38.000 0.014 0.000 1.333 10 I HN 0.708 nan 8.210 nan 0.000 0.475 11 c N 0.985 119.597 118.600 0.020 0.000 3.241 11 c HA 0.922 5.488 4.570 -0.007 0.000 0.312 11 c C 0.029 174.146 174.090 0.045 0.000 1.350 11 c CA -0.127 56.222 56.329 0.034 0.000 1.415 11 c CB 1.068 43.592 42.510 0.023 0.000 1.770 11 c HN 1.168 nan 8.230 nan 0.000 0.466 12 S N 0.873 116.617 115.700 0.073 0.000 2.651 12 S HA 0.597 5.063 4.470 -0.007 0.000 0.291 12 S C 0.628 175.267 174.600 0.064 0.000 1.141 12 S CA -0.855 57.406 58.200 0.102 0.000 1.027 12 S CB 0.899 64.213 63.200 0.190 0.000 1.043 12 S HN 0.852 nan 8.310 nan 0.000 0.530 13 L N 0.154 121.372 121.223 -0.010 0.000 2.191 13 L HA -0.089 4.247 4.340 -0.007 0.000 0.212 13 L C 1.900 178.662 176.870 -0.179 0.000 1.103 13 L CA 1.280 56.037 54.840 -0.139 0.000 0.769 13 L CB -0.715 41.185 42.059 -0.265 0.000 0.908 13 L HN 0.741 nan 8.230 nan 0.000 0.438 14 Y N 0.249 120.568 120.300 0.032 0.000 2.200 14 Y HA -0.241 4.307 4.550 -0.003 0.000 0.290 14 Y C 2.788 178.716 175.900 0.047 0.000 1.137 14 Y CA 1.167 59.286 58.100 0.032 0.000 1.163 14 Y CB -0.454 38.019 38.460 0.021 0.000 0.988 14 Y HN 0.177 nan 8.280 nan 0.000 0.518 15 Q N -0.068 119.851 119.800 0.198 0.000 2.124 15 Q HA -0.163 4.173 4.340 -0.007 0.000 0.202 15 Q C 2.201 178.333 176.000 0.219 0.000 0.977 15 Q CA 1.519 57.426 55.803 0.175 0.000 0.850 15 Q CB -0.320 28.510 28.738 0.153 0.000 0.901 15 Q HN 0.503 nan 8.270 nan 0.000 0.429 16 L N 0.463 121.779 121.223 0.155 0.000 2.131 16 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 16 L C 2.334 179.319 176.870 0.192 0.000 1.092 16 L CA 1.043 55.986 54.840 0.170 0.000 0.759 16 L CB -0.428 41.659 42.059 0.047 0.000 0.903 16 L HN 0.318 nan 8.230 nan 0.000 0.435 17 E N 0.480 120.736 120.200 0.094 0.000 2.265 17 E HA -0.210 4.136 4.350 -0.007 0.000 0.196 17 E C 1.581 178.207 176.600 0.043 0.000 0.996 17 E CA 0.699 57.130 56.400 0.052 0.000 0.832 17 E CB 0.137 29.847 29.700 0.016 0.000 0.756 17 E HN 0.474 nan 8.360 nan 0.000 0.491 18 N N -0.330 118.386 118.700 0.028 0.000 2.520 18 N HA -0.137 4.599 4.740 -0.007 0.000 0.185 18 N C 0.424 175.713 175.510 -0.370 0.000 1.068 18 N CA 0.861 53.805 53.050 -0.177 0.000 0.911 18 N CB -0.024 38.301 38.487 -0.269 0.000 0.961 18 N HN 0.356 nan 8.380 nan 0.000 0.446 19 Y N -0.268 120.035 120.300 0.004 0.000 2.458 19 Y HA 0.228 4.775 4.550 -0.004 0.000 0.256 19 Y C 0.944 176.843 175.900 -0.002 0.000 1.159 19 Y CA -0.733 57.368 58.100 0.001 0.000 1.261 19 Y CB 0.050 38.510 38.460 -0.001 0.000 1.119 19 Y HN -0.108 nan 8.280 nan 0.000 0.524 20 C N 1.866 121.214 119.300 0.080 0.000 2.689 20 C HA 0.080 4.535 4.460 -0.007 0.000 0.409 20 C C 0.944 175.946 174.990 0.020 0.000 1.293 20 C CA -0.923 58.122 59.018 0.046 0.000 2.136 20 C CB -0.244 27.511 27.740 0.025 0.000 2.719 20 C HN 0.394 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.712 118.700 0.019 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.056 53.050 0.009 0.000 0.885 21 N CB 0.000 38.494 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667