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 1kqs_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 0.000 176.068 176.117 -0.082 0.000 1.063 12 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 12 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 13 P HA 0.002 nan 4.420 nan 0.000 0.263 13 P C 0.738 177.925 177.300 -0.188 0.000 1.175 13 P CA 0.695 63.734 63.100 -0.101 0.000 0.761 13 P CB 0.723 32.336 31.700 -0.146 0.000 0.794 14 E N 2.252 122.421 120.200 -0.051 0.000 2.072 14 E HA -0.130 4.220 4.350 0.000 0.000 0.190 14 E C 1.734 178.302 176.600 -0.054 0.000 0.982 14 E CA 0.852 57.229 56.400 -0.038 0.000 0.803 14 E CB -0.321 29.404 29.700 0.041 0.000 0.755 14 E HN 0.708 nan 8.360 nan 0.000 0.453 15 W N 2.055 123.355 121.300 -0.000 0.000 2.364 15 W HA -0.143 4.517 4.660 -0.000 0.000 0.281 15 W C 1.114 177.633 176.519 -0.000 0.000 1.219 15 W CA 0.669 58.014 57.345 -0.000 0.000 1.220 15 W CB -0.490 28.970 29.460 -0.000 0.000 1.127 15 W HN -0.059 nan 8.180 nan 0.000 0.556 16 K N 0.680 120.446 120.400 -1.058 0.000 2.167 16 K HA -0.101 4.219 4.320 0.000 0.000 0.203 16 K C 2.344 178.702 176.600 -0.403 0.000 1.052 16 K CA 1.433 57.132 56.287 -0.979 0.000 0.956 16 K CB -0.221 31.653 32.500 -1.043 0.000 0.735 16 K HN 0.227 nan 8.250 nan 0.000 0.451 17 Q N 0.671 120.303 119.800 -0.279 0.000 2.083 17 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 17 Q C 1.778 177.726 176.000 -0.086 0.000 0.969 17 Q CA 1.232 56.946 55.803 -0.148 0.000 0.838 17 Q CB 0.121 28.795 28.738 -0.106 0.000 0.900 17 Q HN 0.342 nan 8.270 nan 0.000 0.436 18 E N 0.573 120.741 120.200 -0.053 0.000 2.072 18 E HA -0.220 4.130 4.350 0.000 0.000 0.191 18 E C 1.860 178.464 176.600 0.007 0.000 0.985 18 E CA 0.985 57.385 56.400 -0.001 0.000 0.801 18 E CB 0.064 29.791 29.700 0.045 0.000 0.750 18 E HN 0.216 nan 8.360 nan 0.000 0.452 19 E N 0.873 121.078 120.200 0.007 0.000 2.038 19 E HA -0.171 4.179 4.350 0.000 0.000 0.195 19 E C 2.028 178.623 176.600 -0.008 0.000 1.000 19 E CA 1.141 57.558 56.400 0.028 0.000 0.803 19 E CB -0.202 29.529 29.700 0.051 0.000 0.750 19 E HN 0.008 nan 8.360 nan 0.000 0.448 20 V N 1.719 121.604 119.914 -0.048 0.000 2.527 20 V HA -0.293 3.827 4.120 0.000 0.000 0.255 20 V C 1.734 177.814 176.094 -0.024 0.000 1.081 20 V CA 2.155 64.429 62.300 -0.043 0.000 1.092 20 V CB -0.591 31.193 31.823 -0.065 0.000 0.673 20 V HN 0.331 nan 8.190 nan 0.000 0.470 21 D N 0.305 120.694 120.400 -0.018 0.000 2.106 21 D HA -0.040 4.600 4.640 0.000 0.000 0.203 21 D C 2.315 178.616 176.300 0.001 0.000 0.977 21 D CA 1.552 55.547 54.000 -0.009 0.000 0.844 21 D CB -0.345 40.451 40.800 -0.006 0.000 1.002 21 D HN 0.409 nan 8.370 nan 0.000 0.461 22 A N 1.249 124.075 122.820 0.010 0.000 1.958 22 A HA -0.199 4.121 4.320 0.000 0.000 0.221 22 A C 2.374 179.966 177.584 0.013 0.000 1.178 22 A CA 1.194 53.241 52.037 0.016 0.000 0.642 22 A CB -0.868 18.149 19.000 0.028 0.000 0.816 22 A HN 0.230 nan 8.150 nan 0.000 0.453 23 I N -0.798 119.778 120.570 0.011 0.000 2.202 23 I HA -0.187 3.983 4.170 0.000 0.000 0.242 23 I C 2.267 178.387 176.117 0.004 0.000 1.091 23 I CA 1.089 62.395 61.300 0.009 0.000 1.368 23 I CB -0.378 37.626 38.000 0.006 0.000 1.058 23 I HN 0.146 nan 8.210 nan 0.000 0.410 24 V N 0.655 120.568 119.914 -0.001 0.000 2.594 24 V HA -0.252 3.868 4.120 0.000 0.000 0.253 24 V C 2.363 178.457 176.094 0.000 0.000 1.069 24 V CA 1.675 63.973 62.300 -0.002 0.000 1.082 24 V CB -0.591 31.228 31.823 -0.006 0.000 0.680 24 V HN 0.422 nan 8.190 nan 0.000 0.469 25 E N -0.356 119.846 120.200 0.002 0.000 2.028 25 E HA -0.190 4.160 4.350 0.000 0.000 0.191 25 E C 2.280 178.882 176.600 0.005 0.000 0.988 25 E CA 1.404 57.806 56.400 0.004 0.000 0.799 25 E CB -0.148 29.555 29.700 0.006 0.000 0.755 25 E HN 0.508 nan 8.360 nan 0.000 0.447 26 M N 0.282 119.886 119.600 0.006 0.000 2.279 26 M HA -0.125 4.355 4.480 0.000 0.000 0.264 26 M C 2.125 178.428 176.300 0.005 0.000 1.062 26 M CA 1.010 56.314 55.300 0.007 0.000 1.099 26 M CB -0.080 32.526 32.600 0.009 0.000 1.394 26 M HN 0.163 nan 8.290 nan 0.000 0.426 27 I N -0.345 120.228 120.570 0.004 0.000 2.439 27 I HA -0.222 3.948 4.170 0.000 0.000 0.251 27 I C 2.176 178.294 176.117 0.002 0.000 1.139 27 I CA 1.169 62.471 61.300 0.002 0.000 1.438 27 I CB -0.273 37.728 38.000 0.001 0.000 1.085 27 I HN 0.348 nan 8.210 nan 0.000 0.427 28 E N 0.460 120.661 120.200 0.001 0.000 2.107 28 E HA -0.087 4.263 4.350 0.000 0.000 0.191 28 E C 1.145 177.746 176.600 0.002 0.000 0.982 28 E CA 0.796 57.197 56.400 0.001 0.000 0.809 28 E CB 0.260 29.960 29.700 0.001 0.000 0.756 28 E HN 0.474 nan 8.360 nan 0.000 0.459 64 N N 0.121 118.838 118.700 0.029 0.000 2.104 64 N HA -0.214 4.526 4.740 0.000 0.000 0.190 64 N C 1.368 176.883 175.510 0.009 0.000 1.024 64 N CA 2.064 55.124 53.050 0.017 0.000 0.853 64 N CB -0.052 38.444 38.487 0.015 0.000 1.008 64 N HN 0.662 nan 8.380 nan 0.000 0.424 65 T N 0.228 114.787 114.554 0.008 0.000 2.803 65 T HA -0.080 4.270 4.350 0.000 0.000 0.269 65 T C 1.911 176.601 174.700 -0.017 0.000 1.052 65 T CA 0.821 62.918 62.100 -0.005 0.000 1.136 65 T CB -0.471 68.392 68.868 -0.008 0.000 0.864 65 T HN 0.165 nan 8.240 nan 0.000 0.467 66 L N -0.071 121.144 121.223 -0.014 0.000 2.240 66 L HA 0.173 4.513 4.340 0.000 0.000 0.211 66 L C 2.652 179.513 176.870 -0.014 0.000 1.106 66 L CA 0.634 55.457 54.840 -0.028 0.000 0.793 66 L CB -0.515 41.530 42.059 -0.023 0.000 0.927 66 L HN 0.268 nan 8.230 nan 0.000 0.446 67 L N -0.459 120.763 121.223 -0.001 0.000 2.049 67 L HA -0.126 4.214 4.340 0.000 0.000 0.203 67 L C 2.409 179.276 176.870 -0.004 0.000 1.074 67 L CA 1.149 55.990 54.840 0.001 0.000 0.749 67 L CB -0.594 41.469 42.059 0.007 0.000 0.907 67 L HN 0.219 nan 8.230 nan 0.000 0.439 68 E N 0.058 120.256 120.200 -0.005 0.000 2.219 68 E HA -0.277 4.073 4.350 0.000 0.000 0.198 68 E C 2.164 178.757 176.600 -0.012 0.000 0.998 68 E CA 1.003 57.399 56.400 -0.007 0.000 0.818 68 E CB -0.083 29.613 29.700 -0.006 0.000 0.741 68 E HN 0.223 nan 8.360 nan 0.000 0.477 69 R N 1.128 121.617 120.500 -0.018 0.000 2.061 69 R HA -0.071 4.269 4.340 0.000 0.000 0.230 69 R C 2.158 178.446 176.300 -0.021 0.000 1.140 69 R CA 1.754 57.839 56.100 -0.025 0.000 0.940 69 R CB -0.836 29.441 30.300 -0.039 0.000 0.839 69 R HN 0.141 nan 8.270 nan 0.000 0.429 70 A N 0.740 123.549 122.820 -0.019 0.000 1.917 70 A HA -0.152 4.168 4.320 0.000 0.000 0.219 70 A C 2.305 179.882 177.584 -0.010 0.000 1.182 70 A CA 1.777 53.805 52.037 -0.014 0.000 0.633 70 A CB -0.833 18.162 19.000 -0.009 0.000 0.819 70 A HN 0.367 nan 8.150 nan 0.000 0.448 71 L N -0.448 120.770 121.223 -0.008 0.000 2.012 71 L HA -0.220 4.120 4.340 0.000 0.000 0.210 71 L C 1.755 178.620 176.870 -0.008 0.000 1.073 71 L CA 1.599 56.435 54.840 -0.006 0.000 0.748 71 L CB -0.839 41.217 42.059 -0.005 0.000 0.891 71 L HN 0.346 nan 8.230 nan 0.000 0.431 72 D N 0.129 120.523 120.400 -0.010 0.000 2.411 72 D HA -0.072 4.568 4.640 0.000 0.000 0.226 72 D C 0.247 176.541 176.300 -0.011 0.000 0.988 72 D CA 0.819 54.813 54.000 -0.011 0.000 0.938 72 D CB -0.004 40.788 40.800 -0.013 0.000 0.883 72 D HN 0.436 nan 8.370 nan 0.000 0.525 73 D N 0.000 120.394 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000