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 1yj9_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.127 176.117 0.017 0.000 1.063 12 I CA 0.000 61.302 61.300 0.003 0.000 1.566 12 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 13 P HA 0.039 nan 4.420 nan 0.000 0.264 13 P C 0.779 178.104 177.300 0.042 0.000 1.179 13 P CA 0.379 63.552 63.100 0.121 0.000 0.763 13 P CB 0.973 32.820 31.700 0.246 0.000 0.806 14 E N 1.671 121.952 120.200 0.135 0.000 2.051 14 E HA -0.103 4.247 4.350 0.000 0.000 0.189 14 E C 1.613 178.251 176.600 0.062 0.000 0.979 14 E CA 0.709 57.157 56.400 0.081 0.000 0.803 14 E CB -0.312 29.451 29.700 0.106 0.000 0.761 14 E HN 0.700 nan 8.360 nan 0.000 0.451 15 W N 2.099 123.399 121.300 -0.000 0.000 2.436 15 W HA -0.111 4.549 4.660 -0.000 0.000 0.261 15 W C 0.863 177.382 176.519 -0.000 0.000 1.222 15 W CA 0.626 57.971 57.345 -0.000 0.000 1.191 15 W CB -0.434 29.026 29.460 -0.000 0.000 1.132 15 W HN -0.040 nan 8.180 nan 0.000 0.596 16 K N 0.320 120.254 120.400 -0.777 0.000 2.276 16 K HA 0.003 4.323 4.320 0.000 0.000 0.198 16 K C 2.260 178.654 176.600 -0.343 0.000 1.052 16 K CA 0.710 56.534 56.287 -0.771 0.000 0.984 16 K CB -0.057 31.968 32.500 -0.790 0.000 0.836 16 K HN 0.156 nan 8.250 nan 0.000 0.490 17 Q N 0.607 120.280 119.800 -0.213 0.000 2.245 17 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 17 Q C 1.497 177.448 176.000 -0.081 0.000 0.955 17 Q CA 0.888 56.621 55.803 -0.117 0.000 0.870 17 Q CB 0.269 28.965 28.738 -0.070 0.000 0.945 17 Q HN 0.320 nan 8.270 nan 0.000 0.461 18 E N 0.793 120.953 120.200 -0.065 0.000 2.076 18 E HA -0.184 4.166 4.350 0.000 0.000 0.190 18 E C 1.816 178.398 176.600 -0.030 0.000 0.979 18 E CA 0.804 57.192 56.400 -0.020 0.000 0.807 18 E CB 0.184 29.902 29.700 0.032 0.000 0.761 18 E HN 0.213 nan 8.360 nan 0.000 0.454 19 E N 0.968 121.129 120.200 -0.065 0.000 2.058 19 E HA -0.168 4.182 4.350 0.000 0.000 0.194 19 E C 1.991 178.552 176.600 -0.065 0.000 0.997 19 E CA 1.267 57.632 56.400 -0.059 0.000 0.801 19 E CB -0.162 29.466 29.700 -0.119 0.000 0.746 19 E HN -0.001 nan 8.360 nan 0.000 0.450 20 V N 1.613 121.471 119.914 -0.094 0.000 2.392 20 V HA -0.245 3.875 4.120 0.000 0.000 0.249 20 V C 1.663 177.730 176.094 -0.045 0.000 1.059 20 V CA 2.183 64.439 62.300 -0.073 0.000 1.051 20 V CB -0.611 31.163 31.823 -0.083 0.000 0.658 20 V HN 0.326 nan 8.190 nan 0.000 0.455 21 D N -0.126 120.251 120.400 -0.039 0.000 2.378 21 D HA 0.007 4.647 4.640 0.000 0.000 0.222 21 D C 1.889 178.181 176.300 -0.014 0.000 0.980 21 D CA 1.274 55.260 54.000 -0.023 0.000 0.907 21 D CB 0.298 41.088 40.800 -0.018 0.000 0.899 21 D HN 0.522 nan 8.370 nan 0.000 0.527 22 A N -0.011 122.801 122.820 -0.014 0.000 1.993 22 A HA 0.121 4.441 4.320 0.000 0.000 0.207 22 A C 2.177 179.756 177.584 -0.008 0.000 1.224 22 A CA -0.108 51.926 52.037 -0.005 0.000 0.749 22 A CB -0.043 18.960 19.000 0.004 0.000 0.884 22 A HN 0.057 nan 8.150 nan 0.000 0.467 23 I N 0.042 120.603 120.570 -0.015 0.000 2.202 23 I HA -0.195 3.975 4.170 0.000 0.000 0.242 23 I C 2.264 178.372 176.117 -0.015 0.000 1.091 23 I CA 1.196 62.487 61.300 -0.015 0.000 1.368 23 I CB -0.367 37.617 38.000 -0.025 0.000 1.058 23 I HN 0.113 nan 8.210 nan 0.000 0.410 24 V N 0.800 120.704 119.914 -0.018 0.000 2.407 24 V HA -0.286 3.834 4.120 0.000 0.000 0.248 24 V C 2.516 178.603 176.094 -0.011 0.000 1.055 24 V CA 1.888 64.178 62.300 -0.016 0.000 1.049 24 V CB -0.749 31.064 31.823 -0.018 0.000 0.662 24 V HN 0.493 nan 8.190 nan 0.000 0.455 25 E N 0.037 120.231 120.200 -0.009 0.000 2.033 25 E HA -0.273 4.077 4.350 0.000 0.000 0.199 25 E C 2.257 178.855 176.600 -0.004 0.000 1.011 25 E CA 2.024 58.421 56.400 -0.005 0.000 0.815 25 E CB -0.158 29.540 29.700 -0.003 0.000 0.755 25 E HN 0.544 nan 8.360 nan 0.000 0.451 26 M N 0.219 119.817 119.600 -0.003 0.000 2.175 26 M HA -0.126 4.354 4.480 0.000 0.000 0.264 26 M C 2.378 178.676 176.300 -0.003 0.000 1.063 26 M CA 1.028 56.327 55.300 -0.002 0.000 1.119 26 M CB -0.215 32.385 32.600 -0.001 0.000 1.377 26 M HN 0.169 nan 8.290 nan 0.000 0.415 27 I N -0.091 120.476 120.570 -0.005 0.000 2.399 27 I HA -0.297 3.873 4.170 0.000 0.000 0.254 27 I C 2.052 178.165 176.117 -0.005 0.000 1.146 27 I CA 1.371 62.667 61.300 -0.006 0.000 1.412 27 I CB -0.434 37.561 38.000 -0.009 0.000 1.076 27 I HN 0.393 nan 8.210 nan 0.000 0.432 28 E N 0.401 120.598 120.200 -0.005 0.000 2.042 28 E HA -0.048 4.302 4.350 0.000 0.000 0.189 28 E C 1.371 177.969 176.600 -0.003 0.000 0.974 28 E CA 0.817 57.214 56.400 -0.004 0.000 0.806 28 E CB 0.112 29.809 29.700 -0.005 0.000 0.769 28 E HN 0.478 nan 8.360 nan 0.000 0.451 64 N N 0.674 119.373 118.700 -0.001 0.000 2.096 64 N HA -0.291 4.449 4.740 0.000 0.000 0.195 64 N C 1.183 176.683 175.510 -0.017 0.000 1.017 64 N CA 2.373 55.419 53.050 -0.006 0.000 0.870 64 N CB -0.066 38.421 38.487 -0.001 0.000 1.024 64 N HN 0.728 nan 8.380 nan 0.000 0.434 65 T N 0.191 114.733 114.554 -0.021 0.000 2.788 65 T HA -0.055 4.295 4.350 0.000 0.000 0.268 65 T C 1.940 176.610 174.700 -0.049 0.000 1.044 65 T CA 0.775 62.856 62.100 -0.032 0.000 1.139 65 T CB -0.472 68.376 68.868 -0.033 0.000 0.867 65 T HN 0.166 nan 8.240 nan 0.000 0.454 66 L N 0.220 121.405 121.223 -0.064 0.000 2.240 66 L HA 0.141 4.481 4.340 0.000 0.000 0.211 66 L C 2.712 179.548 176.870 -0.057 0.000 1.106 66 L CA 0.727 55.517 54.840 -0.083 0.000 0.793 66 L CB -0.663 41.325 42.059 -0.118 0.000 0.927 66 L HN 0.284 nan 8.230 nan 0.000 0.446 67 L N -0.313 120.887 121.223 -0.039 0.000 2.044 67 L HA -0.154 4.186 4.340 0.000 0.000 0.205 67 L C 2.474 179.329 176.870 -0.026 0.000 1.075 67 L CA 1.284 56.108 54.840 -0.027 0.000 0.747 67 L CB -0.675 41.373 42.059 -0.017 0.000 0.903 67 L HN 0.281 nan 8.230 nan 0.000 0.435 68 E N 0.189 120.375 120.200 -0.025 0.000 2.086 68 E HA -0.304 4.046 4.350 0.000 0.000 0.200 68 E C 2.229 178.814 176.600 -0.026 0.000 1.012 68 E CA 1.535 57.922 56.400 -0.022 0.000 0.812 68 E CB -0.140 29.547 29.700 -0.021 0.000 0.743 68 E HN 0.235 nan 8.360 nan 0.000 0.453 69 R N 0.925 121.405 120.500 -0.034 0.000 2.088 69 R HA -0.139 4.201 4.340 0.000 0.000 0.232 69 R C 2.188 178.467 176.300 -0.035 0.000 1.136 69 R CA 1.882 57.959 56.100 -0.039 0.000 0.926 69 R CB -0.828 29.439 30.300 -0.055 0.000 0.837 69 R HN 0.179 nan 8.270 nan 0.000 0.429 70 A N 0.150 122.947 122.820 -0.038 0.000 2.024 70 A HA -0.108 4.212 4.320 0.000 0.000 0.220 70 A C 2.178 179.748 177.584 -0.023 0.000 1.164 70 A CA 1.534 53.551 52.037 -0.032 0.000 0.643 70 A CB -0.596 18.384 19.000 -0.033 0.000 0.806 70 A HN 0.384 nan 8.150 nan 0.000 0.451 71 L N -0.672 120.538 121.223 -0.021 0.000 2.418 71 L HA -0.036 4.304 4.340 0.000 0.000 0.218 71 L C 0.874 177.735 176.870 -0.015 0.000 1.125 71 L CA 0.382 55.212 54.840 -0.016 0.000 0.835 71 L CB -0.345 41.705 42.059 -0.014 0.000 0.953 71 L HN 0.249 nan 8.230 nan 0.000 0.454 72 D N 0.834 121.223 120.400 -0.018 0.000 2.379 72 D HA -0.025 4.615 4.640 0.000 0.000 0.243 72 D C 0.021 176.312 176.300 -0.015 0.000 1.088 72 D CA 0.770 54.760 54.000 -0.016 0.000 0.925 72 D CB 0.100 40.889 40.800 -0.019 0.000 0.888 72 D HN 0.441 nan 8.370 nan 0.000 0.529 73 D N 0.000 120.391 120.400 -0.015 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.992 54.000 -0.013 0.000 0.000 73 D CB 0.000 40.791 40.800 -0.015 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000