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 2kju_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 3.915 3.960 -0.076 0.000 0.244 1 G C 0.000 174.858 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 2 I N -0.370 120.120 120.570 -0.134 0.000 2.657 2 I HA -0.300 3.840 4.170 -0.050 0.000 0.261 2 I C 0.245 176.330 176.117 -0.054 0.000 1.212 2 I CA 1.808 63.037 61.300 -0.118 0.000 1.453 2 I CB 0.418 38.236 38.000 -0.302 0.000 1.092 2 I HN 0.194 8.288 8.210 -0.194 0.000 0.452 3 V N 1.201 121.081 119.914 -0.057 0.000 2.232 3 V HA -0.325 3.781 4.120 -0.025 0.000 0.237 3 V C 1.866 177.952 176.094 -0.013 0.000 1.035 3 V CA 3.339 65.621 62.300 -0.030 0.000 0.988 3 V CB -1.212 30.592 31.823 -0.032 0.000 0.636 3 V HN -0.378 7.712 8.190 -0.075 0.055 0.456 4 E N -1.228 118.965 120.200 -0.013 0.000 2.147 4 E HA -0.388 4.006 4.350 -0.002 -0.046 0.199 4 E C 2.781 179.383 176.600 0.004 0.000 1.005 4 E CA 3.718 60.116 56.400 -0.004 0.000 0.810 4 E CB -0.530 29.167 29.700 -0.005 0.000 0.736 4 E HN 0.123 8.471 8.360 -0.019 0.000 0.460 5 Q N -1.401 118.402 119.800 0.006 0.000 2.135 5 Q HA -0.271 4.082 4.340 0.022 0.000 0.204 5 Q C 0.900 176.917 176.000 0.028 0.000 0.981 5 Q CA 2.844 58.660 55.803 0.022 0.000 0.856 5 Q CB 0.128 28.885 28.738 0.033 0.000 0.902 5 Q HN -0.386 7.872 8.270 -0.004 0.010 0.425 6 c N -4.484 114.130 118.600 0.024 0.000 3.070 6 c HA 0.356 5.100 4.570 0.033 -0.155 0.280 6 c C 1.385 175.484 174.090 0.016 0.000 1.264 6 c CA -0.404 55.942 56.329 0.028 0.000 1.690 6 c CB -1.204 41.328 42.510 0.036 0.000 2.049 6 c HN 0.114 8.205 8.230 0.014 0.147 0.636 7 C N 0.845 120.151 119.300 0.009 0.000 2.543 7 C HA 0.117 4.580 4.460 0.006 0.000 0.289 7 C C 1.354 176.348 174.990 0.006 0.000 1.368 7 C CA 2.342 61.364 59.018 0.005 0.000 1.778 7 C CB -0.203 27.538 27.740 0.000 0.000 2.155 7 C HN 0.904 8.854 8.230 0.008 0.284 0.529 8 T N 0.349 114.906 114.554 0.006 0.000 2.962 8 T HA -0.152 4.201 4.350 0.005 0.000 0.270 8 T C -0.188 174.517 174.700 0.009 0.000 1.088 8 T CA 2.114 64.218 62.100 0.006 0.000 1.127 8 T CB 0.185 69.056 68.868 0.005 0.000 0.883 8 T HN 0.044 8.145 8.240 0.005 0.142 0.493 9 S N -2.396 113.311 115.700 0.012 0.000 2.537 9 S HA 0.212 4.690 4.470 0.013 0.000 0.271 9 S C -2.403 172.209 174.600 0.019 0.000 1.148 9 S CA -1.019 57.191 58.200 0.015 0.000 0.868 9 S CB 1.927 65.137 63.200 0.017 0.000 1.115 9 S HN -0.796 7.551 8.310 0.013 -0.029 0.461 10 I N -1.617 118.965 120.570 0.019 0.000 2.519 10 I HA 0.239 4.422 4.170 0.023 0.000 0.287 10 I C -0.213 175.923 176.117 0.031 0.000 1.047 10 I CA -0.017 61.296 61.300 0.022 0.000 1.381 10 I CB 0.295 38.306 38.000 0.017 0.000 1.417 10 I HN -0.021 8.199 8.210 0.017 0.000 0.540 11 c N 5.277 123.901 118.600 0.040 0.000 2.123 11 c HA 0.227 4.828 4.570 0.053 0.000 0.304 11 c C -0.509 173.610 174.090 0.048 0.000 2.981 11 c CA -1.322 55.040 56.329 0.055 0.000 1.895 11 c CB 0.795 43.354 42.510 0.082 0.000 2.561 11 c HN 0.257 8.510 8.230 0.038 0.000 0.336 12 S N 0.337 116.072 115.700 0.058 0.000 2.619 12 S HA 0.235 4.717 4.470 0.021 0.000 0.280 12 S C 0.544 175.159 174.600 0.026 0.000 1.150 12 S CA -1.606 56.622 58.200 0.046 0.000 0.978 12 S CB 1.246 64.501 63.200 0.093 0.000 1.041 12 S HN -0.004 8.349 8.310 0.073 0.000 0.485 13 L N 7.562 128.760 121.223 -0.042 0.000 2.103 13 L HA -0.431 3.891 4.340 -0.029 0.000 0.215 13 L C 1.409 178.242 176.870 -0.061 0.000 1.080 13 L CA 3.427 58.219 54.840 -0.079 0.000 0.764 13 L CB -0.364 41.594 42.059 -0.169 0.000 0.890 13 L HN 0.681 8.876 8.230 -0.058 0.000 0.435 14 Y N -2.449 117.830 120.300 -0.035 0.000 2.114 14 Y HA -0.522 3.994 4.550 -0.056 0.000 0.282 14 Y C 2.580 178.416 175.900 -0.107 0.000 1.165 14 Y CA 2.779 60.844 58.100 -0.058 0.000 1.148 14 Y CB -0.874 37.559 38.460 -0.044 0.000 0.972 14 Y HN -0.721 7.486 8.280 -0.092 0.018 0.504 15 Q N -2.492 117.351 119.800 0.071 0.000 2.084 15 Q HA -0.339 3.918 4.340 -0.139 0.000 0.202 15 Q C 2.878 178.676 176.000 -0.336 0.000 0.978 15 Q CA 2.998 58.740 55.803 -0.102 0.000 0.844 15 Q CB -0.004 28.733 28.738 -0.002 0.000 0.898 15 Q HN 0.008 8.256 8.270 0.117 0.093 0.426 16 L N -0.278 120.873 121.223 -0.120 0.000 2.079 16 L HA -0.453 3.966 4.340 0.132 0.000 0.210 16 L C 2.157 178.931 176.870 -0.161 0.000 1.081 16 L CA 3.158 57.974 54.840 -0.040 0.000 0.752 16 L CB -0.780 41.340 42.059 0.102 0.000 0.896 16 L HN -0.383 7.767 8.230 -0.010 0.073 0.433 17 E N -1.219 118.915 120.200 -0.109 0.000 2.273 17 E HA -0.325 4.008 4.350 -0.027 0.000 0.198 17 E C 2.090 178.603 176.600 -0.146 0.000 1.002 17 E CA 2.867 59.227 56.400 -0.067 0.000 0.828 17 E CB -0.484 29.222 29.700 0.010 0.000 0.747 17 E HN 0.243 8.468 8.360 -0.066 0.095 0.491 18 N N -2.216 116.269 118.700 -0.358 0.000 2.434 18 N HA -0.064 4.559 4.740 -0.196 0.000 0.196 18 N C -0.248 175.010 175.510 -0.419 0.000 1.183 18 N CA 0.996 53.800 53.050 -0.410 0.000 0.849 18 N CB -0.131 38.048 38.487 -0.513 0.000 0.992 18 N HN -0.021 7.901 8.380 -0.448 0.189 0.460 19 Y N -3.496 116.817 120.300 0.022 0.000 2.715 19 Y HA 0.208 4.766 4.550 0.014 0.000 0.255 19 Y C -1.118 174.790 175.900 0.013 0.000 1.139 19 Y CA -1.772 56.337 58.100 0.015 0.000 1.151 19 Y CB -1.041 37.427 38.460 0.014 0.000 1.201 19 Y HN -0.035 7.929 8.280 -0.175 0.211 0.556 20 C N 0.867 120.229 119.300 0.102 0.000 2.319 20 C HA 0.183 4.690 4.460 0.079 0.000 0.323 20 C C -0.118 174.902 174.990 0.049 0.000 1.277 20 C CA -1.014 58.044 59.018 0.067 0.000 1.517 20 C CB -0.231 27.531 27.740 0.037 0.000 2.206 20 C HN -0.556 7.629 8.230 0.045 0.072 0.486 21 N N 0.000 118.728 118.700 0.047 0.000 1.763 21 N HA 0.000 4.762 4.740 0.036 0.000 0.220 21 N CA 0.000 53.071 53.050 0.035 0.000 0.885 21 N CB 0.000 38.506 38.487 0.031 0.000 1.341 21 N HN 0.000 8.410 8.380 0.050 0.000 0.667