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 1eq8_1_D DATA FIRST_RESID 1 DATA SEQUENCE EKMSTAISVL LAQAVFLLLT SQR 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 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 K N 0.739 121.139 120.400 -0.001 0.000 1.985 2 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 2 K C 2.376 178.976 176.600 -0.001 0.000 1.047 2 K CA 2.694 58.980 56.287 -0.002 0.000 0.932 2 K CB -0.430 32.069 32.500 -0.002 0.000 0.716 2 K HN -0.024 8.225 8.250 -0.001 0.000 0.439 3 M N -1.233 118.366 119.600 -0.001 0.000 2.358 3 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 3 M C 1.711 178.011 176.300 0.000 0.000 1.064 3 M CA 1.765 57.064 55.300 -0.001 0.000 1.093 3 M CB -0.597 32.002 32.600 -0.000 0.000 1.401 3 M HN -0.239 8.051 8.290 -0.001 0.000 0.440 4 S N -1.584 114.116 115.700 0.000 0.000 2.387 4 S HA -0.184 4.287 4.470 0.002 0.000 0.226 4 S C 1.652 176.253 174.600 0.001 0.000 1.026 4 S CA 3.676 61.877 58.200 0.001 0.000 0.972 4 S CB -0.617 62.584 63.200 0.001 0.000 0.814 4 S HN 0.020 8.180 8.310 0.000 0.150 0.477 5 T N -0.200 114.355 114.554 0.000 0.000 3.067 5 T HA -0.154 4.197 4.350 0.001 0.000 0.261 5 T C 1.594 176.294 174.700 -0.001 0.000 1.110 5 T CA 2.552 64.652 62.100 0.000 0.000 1.113 5 T CB -0.013 68.854 68.868 -0.001 0.000 0.917 5 T HN -0.112 8.033 8.240 -0.000 0.095 0.499 6 A N 1.478 124.298 122.820 -0.001 0.000 1.975 6 A HA -0.016 4.302 4.320 -0.004 0.000 0.215 6 A C 1.488 179.072 177.584 -0.000 0.000 1.170 6 A CA 2.520 54.556 52.037 -0.002 0.000 0.656 6 A CB -0.527 18.472 19.000 -0.003 0.000 0.821 6 A HN -0.241 7.753 8.150 -0.001 0.155 0.449 7 I N -4.319 116.252 120.570 0.001 0.000 2.406 7 I HA -0.416 3.756 4.170 0.003 0.000 0.249 7 I C 1.346 177.466 176.117 0.005 0.000 1.122 7 I CA 3.251 64.553 61.300 0.003 0.000 1.431 7 I CB -0.351 37.651 38.000 0.003 0.000 1.087 7 I HN -0.378 7.721 8.210 0.001 0.112 0.424 8 S N 0.419 116.122 115.700 0.005 0.000 2.383 8 S HA -0.297 4.179 4.470 0.009 0.000 0.227 8 S C 2.234 176.839 174.600 0.009 0.000 1.026 8 S CA 3.322 61.526 58.200 0.008 0.000 0.981 8 S CB -0.109 63.096 63.200 0.007 0.000 0.818 8 S HN -0.567 7.745 8.310 0.004 0.000 0.472 9 V N 2.485 122.402 119.914 0.005 0.000 2.295 9 V HA -0.522 3.601 4.120 0.005 0.000 0.246 9 V C 1.220 177.318 176.094 0.006 0.000 1.049 9 V CA 3.909 66.210 62.300 0.002 0.000 1.024 9 V CB -0.080 31.740 31.823 -0.006 0.000 0.648 9 V HN -0.626 7.553 8.190 0.003 0.013 0.447 10 L N -1.278 119.949 121.223 0.005 0.000 1.971 10 L HA -0.469 3.875 4.340 0.006 0.000 0.215 10 L C 2.389 179.270 176.870 0.018 0.000 1.072 10 L CA 3.169 58.014 54.840 0.009 0.000 0.758 10 L CB -0.614 41.449 42.059 0.007 0.000 0.889 10 L HN -0.754 7.478 8.230 0.003 0.000 0.433 11 L N -3.218 118.016 121.223 0.018 0.000 2.127 11 L HA -0.391 3.964 4.340 0.025 0.000 0.211 11 L C 2.292 179.184 176.870 0.036 0.000 1.089 11 L CA 2.185 57.040 54.840 0.024 0.000 0.757 11 L CB -2.228 39.842 42.059 0.019 0.000 0.899 11 L HN -0.635 7.603 8.230 0.014 0.000 0.434 12 A N -0.078 122.763 122.820 0.035 0.000 1.859 12 A HA -0.524 3.830 4.320 0.057 0.000 0.217 12 A C 2.173 179.807 177.584 0.084 0.000 1.198 12 A CA 3.446 55.513 52.037 0.051 0.000 0.629 12 A CB -0.817 18.204 19.000 0.035 0.000 0.830 12 A HN 0.146 8.178 8.150 0.024 0.132 0.446 13 Q N -2.111 117.727 119.800 0.062 0.000 2.181 13 Q HA -0.359 4.065 4.340 0.141 0.000 0.205 13 Q C 2.427 178.500 176.000 0.122 0.000 0.980 13 Q CA 2.524 58.382 55.803 0.092 0.000 0.862 13 Q CB -0.531 28.225 28.738 0.030 0.000 0.905 13 Q HN -0.286 8.004 8.270 0.033 0.000 0.429 14 A N -0.441 122.425 122.820 0.077 0.000 1.940 14 A HA -0.229 4.128 4.320 0.061 0.000 0.219 14 A C 2.437 180.061 177.584 0.066 0.000 1.176 14 A CA 2.978 55.052 52.037 0.062 0.000 0.631 14 A CB -0.761 18.262 19.000 0.038 0.000 0.814 14 A HN -0.297 7.767 8.150 0.058 0.121 0.446 15 V N -1.974 117.986 119.914 0.076 0.000 2.591 15 V HA -0.434 3.703 4.120 0.027 0.000 0.249 15 V C 1.168 177.299 176.094 0.062 0.000 1.053 15 V CA 3.389 65.722 62.300 0.055 0.000 1.068 15 V CB -0.024 31.829 31.823 0.050 0.000 0.689 15 V HN -0.375 7.740 8.190 0.082 0.124 0.462 16 F N 1.834 121.784 119.950 -0.000 0.000 2.046 16 F HA -0.467 4.060 4.527 -0.000 0.000 0.297 16 F C 1.400 177.200 175.800 -0.000 0.000 1.123 16 F CA 4.811 62.811 58.000 -0.000 0.000 1.199 16 F CB 0.377 39.377 39.000 -0.000 0.000 0.972 16 F HN -0.366 7.961 8.300 0.236 0.114 0.474 17 L N -4.211 117.105 121.223 0.154 0.000 2.263 17 L HA -0.365 4.013 4.340 0.064 0.000 0.216 17 L C 2.135 178.984 176.870 -0.034 0.000 1.111 17 L CA 2.467 57.343 54.840 0.060 0.000 0.773 17 L CB -0.863 41.247 42.059 0.085 0.000 0.906 17 L HN -0.168 8.215 8.230 0.255 0.000 0.439 18 L N 0.421 121.619 121.223 -0.042 0.000 2.005 18 L HA -0.241 4.077 4.340 -0.036 0.000 0.207 18 L C 1.521 178.329 176.870 -0.104 0.000 1.072 18 L CA 2.965 57.772 54.840 -0.055 0.000 0.744 18 L CB 0.050 42.091 42.059 -0.029 0.000 0.895 18 L HN -0.746 7.369 8.230 -0.007 0.110 0.433 19 L N -5.224 115.894 121.223 -0.175 0.000 2.191 19 L HA -0.292 3.966 4.340 -0.137 0.000 0.212 19 L C 2.083 178.822 176.870 -0.219 0.000 1.103 19 L CA 3.038 57.754 54.840 -0.207 0.000 0.769 19 L CB -0.845 41.048 42.059 -0.276 0.000 0.908 19 L HN -0.383 7.733 8.230 -0.190 0.000 0.438 20 T N 1.271 115.674 114.554 -0.252 0.000 2.708 20 T HA -0.395 3.841 4.350 -0.189 0.000 0.266 20 T C 1.963 176.610 174.700 -0.088 0.000 1.037 20 T CA 4.353 66.350 62.100 -0.170 0.000 1.146 20 T CB -0.171 68.628 68.868 -0.116 0.000 0.865 20 T HN -0.104 7.835 8.240 -0.284 0.130 0.435 21 S N 0.808 116.468 115.700 -0.067 0.000 2.355 21 S HA -0.221 4.231 4.470 -0.031 0.000 0.222 21 S C 1.834 176.407 174.600 -0.045 0.000 1.031 21 S CA 2.630 60.805 58.200 -0.041 0.000 0.993 21 S CB 0.280 63.463 63.200 -0.028 0.000 0.859 21 S HN -0.427 7.838 8.310 -0.074 0.000 0.453 22 Q N -0.983 118.784 119.800 -0.055 0.000 2.488 22 Q HA -0.047 4.271 4.340 -0.037 0.000 0.211 22 Q C -0.262 175.706 176.000 -0.054 0.000 0.967 22 Q CA 0.687 56.461 55.803 -0.049 0.000 0.926 22 Q CB 0.496 29.204 28.738 -0.051 0.000 0.992 22 Q HN -0.411 7.819 8.270 -0.065 0.000 0.506 23 R N 0.000 120.460 120.500 -0.067 0.000 2.786 23 R HA 0.000 4.311 4.340 -0.048 0.000 0.208 23 R CA 0.000 56.061 56.100 -0.064 0.000 0.921 23 R CB 0.000 30.252 30.300 -0.081 0.000 0.687 23 R HN 0.000 8.080 8.270 -0.076 0.144 0.535