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 2kqq_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 3.976 3.960 0.026 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 I N 0.579 121.162 120.570 0.020 0.000 2.229 2 I HA -0.474 3.674 4.170 -0.037 0.000 0.250 2 I C -0.154 175.897 176.117 -0.111 0.000 1.096 2 I CA 2.731 63.975 61.300 -0.093 0.000 1.358 2 I CB 0.409 38.171 38.000 -0.397 0.000 1.047 2 I HN 0.202 8.458 8.210 0.077 0.000 0.422 3 V N -2.655 117.209 119.914 -0.083 0.000 2.788 3 V HA -0.378 3.692 4.120 -0.084 0.000 0.251 3 V C 1.324 177.396 176.094 -0.036 0.000 1.068 3 V CA 2.743 65.004 62.300 -0.066 0.000 1.090 3 V CB -0.189 31.603 31.823 -0.051 0.000 0.710 3 V HN -0.171 7.963 8.190 -0.062 0.018 0.467 4 E N 0.819 121.006 120.200 -0.020 0.000 1.987 4 E HA -0.313 4.032 4.350 -0.009 0.000 0.200 4 E C 2.378 178.973 176.600 -0.008 0.000 0.990 4 E CA 2.846 59.241 56.400 -0.009 0.000 0.859 4 E CB -0.885 28.816 29.700 0.002 0.000 0.805 4 E HN 0.007 8.207 8.360 -0.017 0.150 0.499 5 Q N -1.555 118.244 119.800 -0.002 0.000 2.325 5 Q HA -0.331 4.010 4.340 0.002 0.000 0.211 5 Q C 1.700 177.696 176.000 -0.006 0.000 0.988 5 Q CA 2.584 58.388 55.803 0.001 0.000 0.887 5 Q CB -0.461 28.284 28.738 0.011 0.000 0.915 5 Q HN -0.012 8.260 8.270 0.004 0.000 0.440 6 c N -3.546 115.043 118.600 -0.019 0.000 2.568 6 c HA 0.027 4.587 4.570 -0.018 0.000 0.284 6 c C 1.834 175.910 174.090 -0.023 0.000 1.338 6 c CA 1.749 58.063 56.329 -0.026 0.000 1.724 6 c CB -0.478 42.001 42.510 -0.052 0.000 2.131 6 c HN -0.128 7.941 8.230 -0.024 0.146 0.513 7 C N 0.121 119.405 119.300 -0.026 0.000 2.544 7 C HA -0.143 4.305 4.460 -0.020 0.000 0.280 7 C C 1.771 176.753 174.990 -0.013 0.000 1.295 7 C CA 2.427 61.432 59.018 -0.021 0.000 1.702 7 C CB -0.815 26.911 27.740 -0.023 0.000 2.090 7 C HN 0.802 8.864 8.230 -0.031 0.150 0.493 8 T N -0.313 114.234 114.554 -0.011 0.000 3.194 8 T HA -0.048 4.298 4.350 -0.006 0.000 0.251 8 T C -0.757 173.940 174.700 -0.005 0.000 1.132 8 T CA 1.652 63.748 62.100 -0.007 0.000 1.028 8 T CB -0.159 68.706 68.868 -0.005 0.000 0.976 8 T HN 0.092 8.227 8.240 -0.013 0.098 0.535 9 S N -1.049 114.648 115.700 -0.006 0.000 2.979 9 S HA 0.130 4.599 4.470 -0.003 0.000 0.302 9 S C -1.946 172.652 174.600 -0.004 0.000 1.250 9 S CA -0.657 57.541 58.200 -0.003 0.000 1.148 9 S CB 1.510 64.710 63.200 -0.000 0.000 1.409 9 S HN -0.693 7.406 8.310 -0.009 0.206 0.517 10 I N 0.887 121.456 120.570 -0.001 0.000 2.693 10 I HA 0.193 4.361 4.170 -0.003 0.000 0.303 10 I C -0.252 175.867 176.117 0.004 0.000 1.025 10 I CA -1.293 60.007 61.300 -0.000 0.000 1.086 10 I CB 1.684 39.685 38.000 0.000 0.000 1.268 10 I HN 0.106 8.316 8.210 0.000 0.000 0.440 11 c N 2.547 121.151 118.600 0.007 0.000 3.301 11 c HA 0.410 4.991 4.570 0.020 0.000 0.367 11 c C -1.610 172.496 174.090 0.027 0.000 1.980 11 c CA -2.225 54.114 56.329 0.017 0.000 1.349 11 c CB 2.291 44.810 42.510 0.015 0.000 2.412 11 c HN 0.171 8.404 8.230 0.004 0.000 0.451 12 S N 0.284 116.014 115.700 0.049 0.000 2.503 12 S HA 0.260 4.760 4.470 0.049 0.000 0.301 12 S C 0.629 175.294 174.600 0.108 0.000 1.087 12 S CA -1.206 57.035 58.200 0.069 0.000 1.042 12 S CB 1.595 64.836 63.200 0.069 0.000 1.043 12 S HN -0.024 8.321 8.310 0.058 0.000 0.489 13 L N 8.229 129.523 121.223 0.117 0.000 2.127 13 L HA -0.257 4.132 4.340 0.081 0.000 0.211 13 L C 0.911 177.892 176.870 0.185 0.000 1.089 13 L CA 2.357 57.271 54.840 0.124 0.000 0.757 13 L CB 0.062 42.190 42.059 0.115 0.000 0.899 13 L HN 0.730 9.019 8.230 0.099 0.000 0.434 14 Y N -1.674 118.646 120.300 0.033 0.000 2.053 14 Y HA -0.542 4.029 4.550 0.035 0.000 0.277 14 Y C 1.942 177.881 175.900 0.064 0.000 1.159 14 Y CA 3.961 62.084 58.100 0.039 0.000 1.125 14 Y CB -0.462 38.015 38.460 0.029 0.000 0.969 14 Y HN -0.705 7.782 8.280 0.381 0.022 0.492 15 Q N -3.754 116.188 119.800 0.237 0.000 2.291 15 Q HA -0.303 4.141 4.340 0.173 0.000 0.205 15 Q C 1.939 178.100 176.000 0.269 0.000 0.970 15 Q CA 1.899 57.827 55.803 0.208 0.000 0.876 15 Q CB -0.821 28.035 28.738 0.198 0.000 0.935 15 Q HN -0.395 8.029 8.270 0.256 0.000 0.455 16 L N -1.013 120.316 121.223 0.176 0.000 2.072 16 L HA -0.209 4.184 4.340 0.087 0.000 0.205 16 L C 2.240 179.207 176.870 0.161 0.000 1.079 16 L CA 2.711 57.627 54.840 0.126 0.000 0.752 16 L CB 0.149 42.229 42.059 0.036 0.000 0.906 16 L HN -0.589 7.565 8.230 0.149 0.165 0.436 17 E N -1.221 119.030 120.200 0.085 0.000 2.418 17 E HA -0.247 4.129 4.350 0.044 0.000 0.197 17 E C 2.068 178.687 176.600 0.033 0.000 1.026 17 E CA 2.495 58.912 56.400 0.028 0.000 0.862 17 E CB -0.523 29.138 29.700 -0.065 0.000 0.799 17 E HN 0.454 8.755 8.360 0.065 0.098 0.518 18 N N -0.784 117.960 118.700 0.073 0.000 2.512 18 N HA -0.119 4.584 4.740 -0.061 0.000 0.183 18 N C 0.963 176.432 175.510 -0.069 0.000 1.073 18 N CA 1.641 54.680 53.050 -0.018 0.000 0.911 18 N CB -0.152 38.313 38.487 -0.038 0.000 0.964 18 N HN -0.395 7.882 8.380 0.135 0.185 0.447 19 Y N -3.353 116.934 120.300 -0.022 0.000 2.490 19 Y HA -0.056 4.487 4.550 -0.012 0.000 0.281 19 Y C -0.554 175.336 175.900 -0.018 0.000 1.174 19 Y CA 0.695 58.786 58.100 -0.014 0.000 1.295 19 Y CB -0.445 38.010 38.460 -0.008 0.000 1.062 19 Y HN -0.633 7.705 8.280 0.386 0.174 0.522 20 C N 2.019 121.373 119.300 0.089 0.000 2.793 20 C HA -0.265 4.228 4.460 0.055 0.000 0.388 20 C C -0.493 174.506 174.990 0.016 0.000 1.254 20 C CA 1.861 60.904 59.018 0.042 0.000 1.326 20 C CB -3.269 24.477 27.740 0.009 0.000 2.065 20 C HN -0.585 7.503 8.230 0.079 0.189 0.597 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 21 N HN 0.000 8.406 8.380 0.055 0.007 0.667