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 2jum_1_A DATA FIRST_RESID 1 DATA SEQUENCE GITEQcCTSI 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 0.000 174.856 174.900 -0.074 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 I N -0.139 120.340 120.570 -0.152 0.000 2.617 2 I HA 0.107 4.111 4.170 -0.277 0.000 0.256 2 I C 0.339 176.359 176.117 -0.162 0.000 1.167 2 I CA 0.919 62.057 61.300 -0.269 0.000 1.469 2 I CB 0.847 38.550 38.000 -0.496 0.000 1.098 2 I HN -0.163 7.964 8.210 -0.137 0.000 0.436 3 T N 1.236 115.725 114.554 -0.109 0.000 2.985 3 T HA -0.163 4.141 4.350 -0.077 0.000 0.266 3 T C 0.575 175.244 174.700 -0.052 0.000 1.076 3 T CA 2.826 64.882 62.100 -0.072 0.000 1.135 3 T CB -0.398 68.438 68.868 -0.053 0.000 0.890 3 T HN -0.085 8.070 8.240 -0.101 0.025 0.480 4 E N -0.603 119.569 120.200 -0.046 0.000 2.320 4 E HA 0.032 4.367 4.350 -0.025 0.000 0.234 4 E C -0.904 175.680 176.600 -0.027 0.000 1.290 4 E CA -0.337 56.046 56.400 -0.029 0.000 1.545 4 E CB -0.790 28.899 29.700 -0.020 0.000 1.379 4 E HN -0.150 8.061 8.360 -0.053 0.118 0.437 5 Q N -2.451 117.327 119.800 -0.035 0.000 2.015 5 Q HA -0.016 4.316 4.340 -0.014 0.000 0.167 5 Q C -0.018 175.964 176.000 -0.030 0.000 0.695 5 Q CA 1.351 57.139 55.803 -0.025 0.000 0.805 5 Q CB 0.921 29.648 28.738 -0.019 0.000 1.201 5 Q HN -0.723 7.421 8.270 -0.046 0.099 0.370 6 c N 0.649 119.216 118.600 -0.055 0.000 2.626 6 c HA 0.207 4.760 4.570 -0.028 0.000 0.266 6 c C 0.409 174.476 174.090 -0.038 0.000 1.317 6 c CA 1.657 57.956 56.329 -0.050 0.000 1.716 6 c CB -1.183 41.272 42.510 -0.092 0.000 1.819 6 c HN 0.076 8.150 8.230 -0.079 0.108 0.578 7 C N -1.860 117.418 119.300 -0.035 0.000 3.183 7 C HA 0.182 4.628 4.460 -0.023 0.000 0.285 7 C C 0.565 175.545 174.990 -0.017 0.000 1.313 7 C CA 0.009 59.012 59.018 -0.026 0.000 1.711 7 C CB -1.148 26.574 27.740 -0.030 0.000 2.135 7 C HN 0.081 8.218 8.230 -0.039 0.069 0.651 8 T N 1.282 115.827 114.554 -0.015 0.000 2.990 8 T HA 0.053 4.398 4.350 -0.009 0.000 0.250 8 T C -0.209 174.488 174.700 -0.005 0.000 1.041 8 T CA 0.269 62.363 62.100 -0.009 0.000 1.010 8 T CB 0.179 69.042 68.868 -0.008 0.000 1.003 8 T HN -0.151 7.916 8.240 -0.018 0.163 0.499 9 S N -0.098 115.599 115.700 -0.005 0.000 2.843 9 S HA 0.180 4.650 4.470 0.001 0.000 0.301 9 S C -1.383 173.219 174.600 0.002 0.000 1.206 9 S CA -0.794 57.407 58.200 0.000 0.000 0.875 9 S CB 1.671 64.873 63.200 0.004 0.000 1.248 9 S HN -0.649 7.657 8.310 -0.008 0.000 0.555 10 I N 0.370 120.945 120.570 0.008 0.000 2.437 10 I HA 0.126 4.301 4.170 0.008 0.000 0.298 10 I C 0.206 176.336 176.117 0.021 0.000 0.984 10 I CA -0.538 60.769 61.300 0.012 0.000 1.214 10 I CB 1.005 39.013 38.000 0.014 0.000 1.365 10 I HN 0.073 8.289 8.210 0.009 0.000 0.469 11 c N 4.810 123.427 118.600 0.028 0.000 2.880 11 c HA 0.336 4.935 4.570 0.048 0.000 0.387 11 c C -0.935 173.193 174.090 0.062 0.000 2.619 11 c CA -1.617 54.741 56.329 0.048 0.000 1.790 11 c CB 1.293 43.835 42.510 0.053 0.000 2.560 11 c HN 0.447 8.690 8.230 0.022 0.000 0.452 12 S N 1.111 116.866 115.700 0.091 0.000 2.619 12 S HA 0.258 4.780 4.470 0.086 0.000 0.280 12 S C 0.633 175.315 174.600 0.136 0.000 1.150 12 S CA -1.171 57.095 58.200 0.109 0.000 0.978 12 S CB 2.582 65.859 63.200 0.130 0.000 1.041 12 S HN 0.270 8.645 8.310 0.108 0.000 0.485 13 L N 6.806 128.090 121.223 0.101 0.000 2.103 13 L HA -0.361 4.032 4.340 0.088 0.000 0.215 13 L C 0.400 177.346 176.870 0.127 0.000 1.080 13 L CA 3.360 58.251 54.840 0.084 0.000 0.764 13 L CB -1.209 40.867 42.059 0.028 0.000 0.890 13 L HN 0.704 8.980 8.230 0.077 0.000 0.435 14 Y N -0.592 119.725 120.300 0.028 0.000 2.014 14 Y HA -0.457 4.099 4.550 0.010 0.000 0.272 14 Y C 2.722 178.632 175.900 0.016 0.000 1.164 14 Y CA 3.312 61.422 58.100 0.017 0.000 1.114 14 Y CB -0.605 37.862 38.460 0.012 0.000 0.961 14 Y HN -0.008 8.377 8.280 0.206 0.018 0.489 15 Q N -1.032 118.931 119.800 0.272 0.000 2.049 15 Q HA -0.255 4.130 4.340 0.075 0.000 0.198 15 Q C 2.492 178.604 176.000 0.186 0.000 0.971 15 Q CA 2.676 58.567 55.803 0.147 0.000 0.833 15 Q CB 0.104 28.923 28.738 0.135 0.000 0.896 15 Q HN -0.392 8.038 8.270 0.268 0.000 0.434 16 L N -0.055 121.317 121.223 0.249 0.000 2.211 16 L HA -0.384 4.239 4.340 0.472 0.000 0.216 16 L C 2.313 179.336 176.870 0.255 0.000 1.092 16 L CA 3.622 58.644 54.840 0.303 0.000 0.767 16 L CB -0.227 41.930 42.059 0.163 0.000 0.894 16 L HN 0.662 8.909 8.230 0.212 0.110 0.437 17 E N -0.977 119.310 120.200 0.145 0.000 2.285 17 E HA -0.288 4.114 4.350 0.088 0.000 0.194 17 E C 1.974 178.588 176.600 0.024 0.000 0.997 17 E CA 2.335 58.784 56.400 0.083 0.000 0.845 17 E CB -0.217 29.515 29.700 0.054 0.000 0.782 17 E HN 0.052 8.346 8.360 0.148 0.155 0.491 18 N N -1.269 117.388 118.700 -0.072 0.000 2.571 18 N HA -0.210 4.452 4.740 -0.131 0.000 0.189 18 N C 0.371 175.654 175.510 -0.377 0.000 1.154 18 N CA 1.438 54.342 53.050 -0.243 0.000 0.907 18 N CB 0.331 38.602 38.487 -0.360 0.000 0.977 18 N HN 0.385 8.577 8.380 -0.036 0.166 0.449 19 Y N -3.337 116.978 120.300 0.025 0.000 2.683 19 Y HA 0.053 4.612 4.550 0.015 0.000 0.297 19 Y C -0.336 175.572 175.900 0.014 0.000 1.147 19 Y CA -0.608 57.503 58.100 0.017 0.000 1.274 19 Y CB -0.870 37.600 38.460 0.016 0.000 1.143 19 Y HN -0.817 7.420 8.280 0.074 0.087 0.527 20 C N 0.671 120.024 119.300 0.088 0.000 2.484 20 C HA 0.280 4.789 4.460 0.082 0.000 0.409 20 C C -0.128 174.887 174.990 0.042 0.000 1.434 20 C CA -0.339 58.718 59.018 0.065 0.000 1.913 20 C CB 1.825 29.591 27.740 0.043 0.000 2.028 20 C HN -0.069 8.094 8.230 0.028 0.085 0.516 21 N N 0.000 118.720 118.700 0.033 0.000 1.763 21 N HA 0.000 4.754 4.740 0.024 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 8.400 8.380 0.033 0.000 0.667