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 2kih_1_D DATA FIRST_RESID 23 DATA SEQUENCE SDPLVVAANI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.472 4.470 0.003 0.000 0.327 23 S C 0.000 174.602 174.600 0.003 0.000 1.055 23 S CA 0.000 58.202 58.200 0.003 0.000 1.107 23 S CB 0.000 63.202 63.200 0.003 0.000 0.593 24 D N 3.415 123.817 120.400 0.003 0.000 2.412 24 D HA 0.314 4.955 4.640 0.003 0.000 0.276 24 D C -1.520 174.782 176.300 0.004 0.000 1.196 24 D CA -1.370 52.632 54.000 0.003 0.000 0.905 24 D CB 0.742 41.543 40.800 0.003 0.000 1.081 24 D HN -0.027 8.345 8.370 0.004 0.000 0.502 25 P HA -0.160 4.263 4.420 0.005 0.000 0.223 25 P C 0.942 178.244 177.300 0.004 0.000 1.144 25 P CA 1.218 64.321 63.100 0.004 0.000 0.783 25 P CB 0.299 32.001 31.700 0.004 0.000 0.771 26 L N -1.284 119.941 121.223 0.003 0.000 2.007 26 L HA -0.170 4.172 4.340 0.003 0.000 0.205 26 L C 1.633 178.506 176.870 0.004 0.000 1.073 26 L CA 3.244 58.086 54.840 0.003 0.000 0.744 26 L CB -0.498 41.562 42.059 0.002 0.000 0.898 26 L HN -0.337 7.846 8.230 0.003 0.049 0.435 27 V N -1.543 118.373 119.914 0.004 0.000 2.358 27 V HA -0.427 3.696 4.120 0.004 0.000 0.246 27 V C 1.913 178.010 176.094 0.005 0.000 1.047 27 V CA 3.558 65.861 62.300 0.004 0.000 1.035 27 V CB -0.322 31.503 31.823 0.003 0.000 0.658 27 V HN -0.523 7.669 8.190 0.003 0.000 0.452 28 V N -0.321 119.596 119.914 0.005 0.000 2.287 28 V HA -0.584 3.541 4.120 0.007 0.000 0.248 28 V C 1.499 177.598 176.094 0.008 0.000 1.053 28 V CA 4.815 67.120 62.300 0.007 0.000 1.027 28 V CB -0.932 30.895 31.823 0.006 0.000 0.646 28 V HN -0.272 7.920 8.190 0.005 0.000 0.447 29 A N -1.075 121.749 122.820 0.007 0.000 1.903 29 A HA -0.426 3.900 4.320 0.009 0.000 0.219 29 A C 1.722 179.312 177.584 0.010 0.000 1.191 29 A CA 3.217 55.259 52.037 0.008 0.000 0.638 29 A CB -1.003 18.001 19.000 0.006 0.000 0.823 29 A HN -0.228 7.808 8.150 0.006 0.117 0.451 30 A N -1.826 121.000 122.820 0.009 0.000 1.865 30 A HA -0.429 3.898 4.320 0.012 0.000 0.217 30 A C 2.001 179.594 177.584 0.014 0.000 1.191 30 A CA 3.176 55.219 52.037 0.011 0.000 0.623 30 A CB -0.796 18.209 19.000 0.009 0.000 0.826 30 A HN -0.449 7.707 8.150 0.008 -0.001 0.444 31 N N -1.232 117.476 118.700 0.012 0.000 2.096 31 N HA -0.388 4.360 4.740 0.013 0.000 0.195 31 N C 2.208 177.729 175.510 0.019 0.000 1.017 31 N CA 2.894 55.952 53.050 0.014 0.000 0.870 31 N CB -0.546 37.947 38.487 0.011 0.000 1.024 31 N HN -0.493 7.893 8.380 0.010 0.000 0.434 32 I N -0.693 119.888 120.570 0.018 0.000 2.315 32 I HA -0.420 3.765 4.170 0.024 0.000 0.248 32 I C 1.722 177.856 176.117 0.028 0.000 1.117 32 I CA 4.059 65.372 61.300 0.022 0.000 1.404 32 I CB -0.018 37.993 38.000 0.018 0.000 1.071 32 I HN -0.377 7.754 8.210 0.015 0.089 0.419 33 I N -0.154 120.432 120.570 0.026 0.000 2.454 33 I HA -0.480 3.707 4.170 0.029 0.000 0.254 33 I C 1.346 177.495 176.117 0.054 0.000 1.156 33 I CA 3.044 64.364 61.300 0.032 0.000 1.433 33 I CB -0.453 37.561 38.000 0.023 0.000 1.082 33 I HN -0.500 7.620 8.210 0.021 0.102 0.432 34 G N -0.068 108.761 108.800 0.048 0.000 2.425 34 G HA2 -0.263 3.744 3.960 0.078 0.000 0.213 34 G HA3 -0.263 3.718 3.960 0.035 0.000 0.213 34 G C 0.528 175.467 174.900 0.066 0.000 1.201 34 G CA 1.882 47.016 45.100 0.056 0.000 0.799 34 G HN -0.362 7.801 8.290 0.035 0.148 0.534 35 I N 2.221 122.820 120.570 0.049 0.000 2.657 35 I HA -0.412 3.787 4.170 0.049 0.000 0.261 35 I C 1.124 177.284 176.117 0.072 0.000 1.212 35 I CA 2.457 63.788 61.300 0.052 0.000 1.453 35 I CB 0.124 38.147 38.000 0.038 0.000 1.092 35 I HN -0.450 7.783 8.210 0.038 0.000 0.452 36 L N 0.973 122.242 121.223 0.077 0.000 1.993 36 L HA -0.425 3.955 4.340 0.067 0.000 0.206 36 L C 0.995 177.948 176.870 0.138 0.000 1.074 36 L CA 3.895 58.784 54.840 0.080 0.000 0.746 36 L CB -0.572 41.518 42.059 0.052 0.000 0.896 36 L HN -0.350 7.819 8.230 0.069 0.102 0.435 37 H N -0.407 118.680 119.070 0.028 0.000 2.357 37 H HA -0.360 4.220 4.556 0.040 0.000 0.296 37 H C 2.451 177.825 175.328 0.077 0.000 1.108 37 H CA 3.138 59.208 56.048 0.037 0.000 1.273 37 H CB -0.035 29.732 29.762 0.009 0.000 1.367 37 H HN -0.619 7.776 8.280 0.192 0.000 0.498 38 L N -1.036 120.313 121.223 0.209 0.000 2.005 38 L HA -0.327 4.099 4.340 0.143 0.000 0.207 38 L C 1.564 178.553 176.870 0.198 0.000 1.072 38 L CA 3.330 58.264 54.840 0.156 0.000 0.744 38 L CB -0.041 42.066 42.059 0.079 0.000 0.895 38 L HN -0.438 7.885 8.230 0.168 0.008 0.433 39 I N -1.075 119.579 120.570 0.140 0.000 2.113 39 I HA -0.670 3.555 4.170 0.091 0.000 0.242 39 I C 1.745 177.930 176.117 0.113 0.000 1.064 39 I CA 4.375 65.738 61.300 0.106 0.000 1.320 39 I CB -0.161 37.885 38.000 0.075 0.000 1.028 39 I HN -0.189 7.981 8.210 0.121 0.112 0.406 40 L N -0.467 120.834 121.223 0.130 0.000 1.944 40 L HA -0.520 3.839 4.340 0.032 0.000 0.218 40 L C 1.508 178.456 176.870 0.130 0.000 1.075 40 L CA 3.434 58.332 54.840 0.096 0.000 0.767 40 L CB -0.137 41.975 42.059 0.088 0.000 0.890 40 L HN 0.106 8.420 8.230 0.139 0.000 0.434 41 W N -1.444 119.895 121.300 0.065 0.000 2.277 41 W HA -0.465 4.209 4.660 0.023 0.000 0.327 41 W C 1.884 178.411 176.519 0.013 0.000 1.284 41 W CA 3.060 60.429 57.345 0.041 0.000 1.277 41 W CB 0.048 29.538 29.460 0.050 0.000 1.141 41 W HN -0.572 7.892 8.180 0.474 0.000 0.482 42 I N -1.741 118.792 120.570 -0.060 0.000 2.406 42 I HA -0.495 3.434 4.170 -0.401 0.000 0.249 42 I C 1.652 177.689 176.117 -0.133 0.000 1.122 42 I CA 3.734 64.926 61.300 -0.180 0.000 1.431 42 I CB 0.082 38.089 38.000 0.012 0.000 1.087 42 I HN -0.504 7.822 8.210 0.190 -0.002 0.424 43 L N 0.250 121.442 121.223 -0.052 0.000 2.079 43 L HA -0.521 3.830 4.340 0.018 0.000 0.210 43 L C 1.663 178.516 176.870 -0.027 0.000 1.081 43 L CA 3.291 58.125 54.840 -0.010 0.000 0.752 43 L CB -0.232 41.836 42.059 0.016 0.000 0.896 43 L HN 0.269 8.314 8.230 -0.008 0.181 0.433 44 D N -2.798 117.514 120.400 -0.146 0.000 2.162 44 D HA -0.106 4.537 4.640 0.006 0.000 0.203 44 D C 2.874 179.066 176.300 -0.180 0.000 0.967 44 D CA 2.517 56.407 54.000 -0.183 0.000 0.840 44 D CB -0.352 40.203 40.800 -0.408 0.000 0.972 44 D HN -0.264 7.987 8.370 -0.183 0.008 0.482 45 R N -0.001 120.285 120.500 -0.357 0.000 2.119 45 R HA -0.312 3.800 4.340 -0.380 0.000 0.246 45 R C 2.707 178.942 176.300 -0.109 0.000 1.146 45 R CA 2.704 58.599 56.100 -0.341 0.000 0.962 45 R CB -0.454 29.573 30.300 -0.454 0.000 0.863 45 R HN -0.547 7.367 8.270 -0.473 0.073 0.442 46 L N -3.500 117.702 121.223 -0.034 0.000 2.089 46 L HA -0.286 4.080 4.340 0.044 0.000 0.213 46 L C 0.503 177.498 176.870 0.208 0.000 1.079 46 L CA 2.658 57.542 54.840 0.074 0.000 0.758 46 L CB 0.318 42.438 42.059 0.102 0.000 0.891 46 L HN -0.578 7.610 8.230 -0.065 0.003 0.433 47 F N -4.333 115.636 119.950 0.032 0.000 2.625 47 F HA -0.027 4.506 4.527 0.009 0.000 0.311 47 F C -2.236 173.642 175.800 0.130 0.000 0.999 47 F CA 0.480 58.501 58.000 0.034 0.000 1.056 47 F CB 0.746 39.740 39.000 -0.010 0.000 1.311 47 F HN -0.402 7.855 8.300 0.137 0.125 0.548 48 F N 5.312 124.727 119.950 -0.892 0.000 3.212 48 F HA 0.055 3.781 4.527 -1.335 0.000 0.320 48 F C -1.215 174.302 175.800 -0.471 0.000 1.265 48 F CA 0.794 58.276 58.000 -0.864 0.000 0.816 48 F CB 0.664 39.376 39.000 -0.480 0.000 1.725 48 F HN 0.270 8.399 8.300 -0.284 0.000 0.476 49 K N 1.330 121.586 120.400 -0.240 0.000 2.167 49 K HA 0.231 4.240 4.320 -0.518 0.000 0.214 49 K C -0.803 175.607 176.600 -0.317 0.000 1.024 49 K CA 0.136 56.227 56.287 -0.327 0.000 0.951 49 K CB 0.724 33.116 32.500 -0.180 0.000 0.907 49 K HN -0.042 8.094 8.250 -0.190 0.000 0.459 50 S N -1.792 113.915 115.700 0.012 0.000 3.416 50 S HA -0.187 4.426 4.470 0.238 0.000 0.534 50 S C 0.495 175.192 174.600 0.162 0.000 0.664 50 S CA 0.544 58.865 58.200 0.202 0.000 1.377 50 S CB -0.397 63.035 63.200 0.387 0.000 1.037 50 S HN -0.057 8.297 8.310 0.073 0.000 0.845 51 I N 2.726 123.386 120.570 0.150 0.000 2.584 51 I HA -0.262 3.968 4.170 0.101 0.000 0.255 51 I C 1.338 177.634 176.117 0.299 0.000 1.145 51 I CA 2.535 63.928 61.300 0.154 0.000 1.462 51 I CB -0.079 37.970 38.000 0.081 0.000 1.102 51 I HN 0.207 8.503 8.210 0.144 0.000 0.433 52 Y N 0.942 121.373 120.300 0.218 0.000 2.395 52 Y HA -0.137 4.623 4.550 0.349 0.000 0.293 52 Y C 1.033 177.179 175.900 0.410 0.000 1.123 52 Y CA 2.874 61.160 58.100 0.310 0.000 1.227 52 Y CB -0.672 37.902 38.460 0.189 0.000 1.012 52 Y HN -0.203 8.314 8.280 0.394 0.000 0.552 53 R N -1.815 118.811 120.500 0.210 0.000 2.080 53 R HA -0.325 3.889 4.340 -0.211 0.000 0.222 53 R C 2.001 178.378 176.300 0.129 0.000 1.107 53 R CA 3.397 59.547 56.100 0.083 0.000 0.980 53 R CB -0.252 30.211 30.300 0.272 0.000 0.879 53 R HN 0.020 8.510 8.270 0.405 0.023 0.439 54 F N -1.466 118.519 119.950 0.058 0.000 2.234 54 F HA -0.309 4.238 4.527 0.033 0.000 0.299 54 F C 1.251 177.089 175.800 0.065 0.000 1.087 54 F CA 3.233 61.269 58.000 0.059 0.000 1.340 54 F CB -0.244 38.803 39.000 0.079 0.000 1.031 54 F HN -0.683 8.068 8.300 0.752 0.000 0.500 55 F N -1.027 118.996 119.950 0.121 0.000 2.219 55 F HA -0.209 4.357 4.527 0.065 0.000 0.294 55 F C 1.130 176.894 175.800 -0.060 0.000 1.086 55 F CA 2.718 60.739 58.000 0.035 0.000 1.330 55 F CB 0.574 39.597 39.000 0.038 0.000 1.047 55 F HN -0.617 7.946 8.300 0.466 0.017 0.495 56 E N -0.258 119.370 120.200 -0.953 0.000 2.208 56 E HA -0.394 2.958 4.350 -1.664 0.000 0.193 56 E C 1.307 177.551 176.600 -0.595 0.000 0.988 56 E CA 2.484 58.216 56.400 -1.113 0.000 0.828 56 E CB -0.802 28.383 29.700 -0.859 0.000 0.763 56 E HN -0.236 7.982 8.360 -0.236 0.000 0.478 57 H N -2.688 116.135 119.070 -0.412 0.000 2.648 57 H HA 0.115 4.514 4.556 -0.262 0.000 0.265 57 H C 0.646 175.830 175.328 -0.240 0.000 0.961 57 H CA -0.506 55.370 56.048 -0.286 0.000 1.185 57 H CB 1.182 30.790 29.762 -0.257 0.000 1.449 57 H HN -0.328 7.789 8.280 -0.226 0.027 0.523 58 G N -1.186 107.564 108.800 -0.083 0.000 2.411 58 G HA2 -0.121 3.810 3.960 -0.048 0.000 0.213 58 G HA3 -0.121 3.947 3.960 -0.003 -0.110 0.213 58 G C 0.305 175.166 174.900 -0.066 0.000 1.166 58 G CA 0.895 45.965 45.100 -0.049 0.000 0.802 58 G HN -0.406 7.567 8.290 -0.146 0.229 0.533 59 L N -2.175 118.963 121.223 -0.141 0.000 2.456 59 L HA -0.235 4.072 4.340 -0.055 0.000 0.224 59 L C 0.410 177.213 176.870 -0.111 0.000 1.148 59 L CA 0.335 55.104 54.840 -0.118 0.000 0.825 59 L CB -0.207 41.746 42.059 -0.177 0.000 0.937 59 L HN -0.598 7.487 8.230 -0.241 0.000 0.450 60 K N 0.000 120.327 120.400 -0.121 0.000 0.000 60 K HA 0.000 4.264 4.320 -0.094 0.000 0.000 60 K CA 0.000 56.233 56.287 -0.090 0.000 0.000 60 K CB 0.000 32.476 32.500 -0.040 0.000 0.000 60 K HN 0.000 7.995 8.250 -0.137 0.173 0.000