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 1d9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWKLFKKIGI GKFLHSAKKF 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 K HA 0.000 4.203 4.320 -0.195 0.000 0.191 1 K C 0.000 176.863 176.600 0.439 0.000 0.988 1 K CA 0.000 56.374 56.287 0.146 0.000 0.838 1 K CB 0.000 32.532 32.500 0.054 0.000 1.064 2 W N 2.173 123.627 121.300 0.257 0.000 3.165 2 W HA 0.250 4.971 4.660 0.101 0.000 0.351 2 W C 0.107 176.748 176.519 0.204 0.000 1.164 2 W CA -0.844 56.610 57.345 0.182 0.000 1.074 2 W CB 1.683 31.240 29.460 0.161 0.000 1.499 2 W HN -0.266 8.421 8.180 0.845 0.000 0.600 3 K N -0.044 120.112 120.400 -0.407 0.000 2.525 3 K HA -0.190 4.051 4.320 -0.132 0.000 0.192 3 K C 1.480 178.111 176.600 0.052 0.000 1.029 3 K CA 1.491 57.656 56.287 -0.203 0.000 1.029 3 K CB -0.070 32.190 32.500 -0.400 0.000 0.814 3 K HN 0.188 7.552 8.250 -1.477 0.000 0.503 4 L N -0.052 121.302 121.223 0.218 0.000 2.291 4 L HA -0.177 4.222 4.340 0.098 0.000 0.214 4 L C 0.780 177.676 176.870 0.043 0.000 1.120 4 L CA 2.011 56.932 54.840 0.136 0.000 0.799 4 L CB -0.632 41.521 42.059 0.156 0.000 0.925 4 L HN -0.336 8.040 8.230 0.381 0.083 0.446 5 F N -1.155 118.828 119.950 0.055 0.000 2.216 5 F HA -0.348 4.192 4.527 0.021 0.000 0.300 5 F C 1.931 177.727 175.800 -0.007 0.000 1.085 5 F CA 3.873 61.886 58.000 0.021 0.000 1.326 5 F CB -0.221 38.794 39.000 0.024 0.000 1.027 5 F HN -0.617 7.938 8.300 0.478 0.031 0.497 6 K N -1.974 118.523 120.400 0.162 0.000 2.525 6 K HA -0.136 4.231 4.320 0.077 0.000 0.192 6 K C 0.194 176.815 176.600 0.036 0.000 1.029 6 K CA 1.687 58.020 56.287 0.076 0.000 1.029 6 K CB -0.025 32.502 32.500 0.045 0.000 0.814 6 K HN -0.571 7.659 8.250 0.176 0.125 0.503 7 K N -1.961 118.450 120.400 0.019 0.000 2.520 7 K HA 0.092 4.417 4.320 0.008 0.000 0.206 7 K C 0.878 177.454 176.600 -0.040 0.000 1.122 7 K CA -0.645 55.642 56.287 -0.001 0.000 1.045 7 K CB 0.981 33.488 32.500 0.012 0.000 0.932 7 K HN -0.279 7.765 8.250 0.025 0.221 0.571 8 I N 0.566 121.090 120.570 -0.077 0.000 2.399 8 I HA -0.315 3.773 4.170 -0.137 0.000 0.254 8 I C 0.598 176.648 176.117 -0.111 0.000 1.146 8 I CA 2.393 63.617 61.300 -0.126 0.000 1.412 8 I CB -0.359 37.539 38.000 -0.171 0.000 1.076 8 I HN -0.688 7.372 8.210 -0.057 0.115 0.432 9 G N -3.853 104.867 108.800 -0.132 0.000 5.374 9 G HA2 0.034 3.940 3.960 -0.089 0.000 0.198 9 G HA3 0.034 3.831 3.960 -0.272 0.000 0.198 9 G C -1.586 173.160 174.900 -0.257 0.000 0.812 9 G CA 0.390 45.377 45.100 -0.188 0.000 0.614 9 G HN -0.367 7.818 8.290 -0.121 0.033 0.357 10 I N -0.395 120.154 120.570 -0.034 0.000 4.398 10 I HA 0.198 4.546 4.170 0.297 0.000 0.310 10 I C 0.701 176.943 176.117 0.209 0.000 1.232 10 I CA 0.211 61.601 61.300 0.149 0.000 1.312 10 I CB 1.360 39.409 38.000 0.081 0.000 1.347 10 I HN -0.736 7.466 8.210 -0.013 0.000 0.454 11 G N 0.669 109.532 108.800 0.104 0.000 2.587 11 G HA2 -0.388 3.597 3.960 0.041 0.000 0.217 11 G HA3 -0.388 3.596 3.960 0.039 0.000 0.217 11 G C 1.066 176.012 174.900 0.077 0.000 1.240 11 G CA 2.269 47.407 45.100 0.063 0.000 0.794 11 G HN 0.223 8.552 8.290 0.064 0.000 0.580 12 K N -1.315 119.160 120.400 0.124 0.000 2.504 12 K HA -0.216 4.221 4.320 0.196 0.000 0.195 12 K C 0.961 177.738 176.600 0.294 0.000 1.036 12 K CA 1.084 57.492 56.287 0.202 0.000 0.984 12 K CB -0.326 32.288 32.500 0.188 0.000 0.788 12 K HN 0.154 8.468 8.250 0.107 0.000 0.488 13 F N 0.389 120.379 119.950 0.067 0.000 2.128 13 F HA -0.148 4.433 4.527 0.089 0.000 0.295 13 F C 1.316 177.170 175.800 0.091 0.000 1.100 13 F CA 1.186 59.232 58.000 0.078 0.000 1.260 13 F CB 0.005 39.038 39.000 0.055 0.000 1.009 13 F HN -0.585 7.783 8.300 0.345 0.140 0.476 14 L N -1.607 119.679 121.223 0.104 0.000 2.450 14 L HA -0.371 3.916 4.340 -0.088 0.000 0.224 14 L C 1.304 178.171 176.870 -0.004 0.000 1.149 14 L CA 1.848 56.676 54.840 -0.020 0.000 0.816 14 L CB -0.771 41.285 42.059 -0.005 0.000 0.932 14 L HN -0.121 8.232 8.230 0.206 0.000 0.449 15 H N -1.812 117.250 119.070 -0.013 0.000 2.422 15 H HA -0.219 4.315 4.556 -0.038 0.000 0.298 15 H C 2.743 178.010 175.328 -0.101 0.000 1.098 15 H CA 2.340 58.366 56.048 -0.037 0.000 1.315 15 H CB -0.286 29.475 29.762 -0.003 0.000 1.382 15 H HN -0.120 8.063 8.280 0.150 0.187 0.523 16 S N -0.862 114.852 115.700 0.023 0.000 2.436 16 S HA -0.110 4.236 4.470 -0.207 0.000 0.228 16 S C 1.203 175.639 174.600 -0.272 0.000 1.014 16 S CA 1.949 60.068 58.200 -0.135 0.000 0.950 16 S CB -0.341 62.854 63.200 -0.008 0.000 0.784 16 S HN -0.242 8.065 8.310 0.040 0.027 0.504 17 A N 0.875 123.651 122.820 -0.072 0.000 2.131 17 A HA -0.174 4.321 4.320 0.291 0.000 0.220 17 A C 1.330 178.854 177.584 -0.100 0.000 1.158 17 A CA 2.470 54.523 52.037 0.027 0.000 0.665 17 A CB -0.809 18.197 19.000 0.010 0.000 0.795 17 A HN -0.514 7.444 8.150 -0.055 0.158 0.460 18 K N -2.642 117.652 120.400 -0.177 0.000 2.167 18 K HA -0.159 4.108 4.320 -0.088 0.000 0.203 18 K C 1.608 178.036 176.600 -0.287 0.000 1.052 18 K CA 1.831 58.024 56.287 -0.158 0.000 0.956 18 K CB 0.053 32.502 32.500 -0.086 0.000 0.735 18 K HN -0.619 7.471 8.250 -0.154 0.068 0.451 19 K N -2.065 117.976 120.400 -0.600 0.000 2.439 19 K HA -0.136 3.959 4.320 -0.374 0.000 0.197 19 K C -0.405 175.824 176.600 -0.619 0.000 1.041 19 K CA 1.413 57.277 56.287 -0.704 0.000 0.970 19 K CB 0.364 32.252 32.500 -1.019 0.000 0.773 19 K HN -0.454 7.265 8.250 -0.705 0.108 0.479 20 F N 0.000 119.934 119.950 -0.027 0.000 0.000 20 F HA 0.000 4.513 4.527 -0.023 0.000 0.000 20 F CA 0.000 57.983 58.000 -0.028 0.000 0.000 20 F CB 0.000 38.975 39.000 -0.041 0.000 0.000 20 F HN 0.000 7.757 8.300 -0.606 0.179 0.000