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 2kix_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLEPFQILSI SSFILSALHF IAWTIGHLNQ IKR 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 M HA 0.000 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 0.375 121.634 121.223 0.061 0.000 2.584 2 L HA 0.202 4.565 4.340 0.038 0.000 0.153 2 L C -0.062 176.848 176.870 0.065 0.000 1.336 2 L CA 1.753 56.631 54.840 0.064 0.000 2.295 2 L CB 0.986 43.103 42.059 0.097 0.000 2.581 2 L HN -0.132 8.149 8.230 0.084 0.000 0.640 3 E N -3.788 116.460 120.200 0.081 0.000 3.902 3 E HA 0.174 4.551 4.350 0.045 0.000 0.247 3 E C -1.013 175.627 176.600 0.065 0.000 1.284 3 E CA 0.426 56.861 56.400 0.057 0.000 1.773 3 E CB 0.240 29.963 29.700 0.039 0.000 1.684 3 E HN 0.208 8.632 8.360 0.107 0.000 0.762 4 P HA -0.064 4.382 4.420 0.043 0.000 0.223 4 P C -0.201 177.162 177.300 0.104 0.000 1.151 4 P CA 1.775 64.920 63.100 0.075 0.000 0.787 4 P CB 0.199 31.947 31.700 0.079 0.000 0.788 5 F N -1.522 118.429 119.950 0.002 0.000 2.500 5 F HA 0.191 4.721 4.527 0.004 0.000 0.285 5 F C 2.041 177.843 175.800 0.003 0.000 1.088 5 F CA 1.846 59.848 58.000 0.003 0.000 1.432 5 F CB 0.252 39.252 39.000 0.001 0.000 1.131 5 F HN -0.535 7.880 8.300 0.251 0.035 0.582 6 Q N 1.684 121.594 119.800 0.184 0.000 2.226 6 Q HA -0.239 4.180 4.340 0.132 0.000 0.204 6 Q C 1.770 177.750 176.000 -0.033 0.000 0.975 6 Q CA 2.602 58.458 55.803 0.087 0.000 0.866 6 Q CB -1.121 27.671 28.738 0.091 0.000 0.915 6 Q HN 0.433 8.845 8.270 0.236 0.000 0.440 7 I N -0.714 119.827 120.570 -0.048 0.000 2.830 7 I HA -0.233 3.916 4.170 -0.035 0.000 0.263 7 I C 0.690 176.739 176.117 -0.114 0.000 1.230 7 I CA 0.859 62.124 61.300 -0.057 0.000 1.480 7 I CB -0.137 37.843 38.000 -0.033 0.000 1.095 7 I HN -0.638 7.524 8.210 -0.017 0.038 0.455 8 L N 0.058 121.140 121.223 -0.236 0.000 2.068 8 L HA -0.255 3.970 4.340 -0.191 0.000 0.204 8 L C 1.407 178.129 176.870 -0.247 0.000 1.076 8 L CA 3.506 58.166 54.840 -0.299 0.000 0.753 8 L CB -0.226 41.498 42.059 -0.558 0.000 0.910 8 L HN 0.093 7.962 8.230 -0.295 0.185 0.439 9 S N 0.783 116.309 115.700 -0.289 0.000 2.359 9 S HA -0.278 4.129 4.470 -0.105 0.000 0.224 9 S C 2.488 177.078 174.600 -0.016 0.000 1.035 9 S CA 3.329 61.458 58.200 -0.118 0.000 1.018 9 S CB -0.830 62.344 63.200 -0.044 0.000 0.876 9 S HN -0.475 7.584 8.310 -0.417 0.000 0.448 10 I N 2.192 122.749 120.570 -0.021 0.000 2.142 10 I HA -0.527 3.670 4.170 0.045 0.000 0.240 10 I C 1.712 177.878 176.117 0.081 0.000 1.078 10 I CA 3.975 65.293 61.300 0.030 0.000 1.343 10 I CB -0.538 37.458 38.000 -0.006 0.000 1.046 10 I HN -0.388 7.790 8.210 -0.053 0.000 0.405 11 S N -0.176 115.536 115.700 0.019 0.000 2.380 11 S HA -0.397 4.098 4.470 0.042 0.000 0.229 11 S C 2.427 177.048 174.600 0.035 0.000 1.043 11 S CA 3.808 62.022 58.200 0.022 0.000 1.038 11 S CB -0.427 62.762 63.200 -0.017 0.000 0.872 11 S HN -0.141 8.048 8.310 -0.020 0.109 0.456 12 S N 1.235 116.947 115.700 0.020 0.000 2.402 12 S HA -0.217 4.247 4.470 -0.010 0.000 0.229 12 S C 1.592 176.222 174.600 0.050 0.000 1.021 12 S CA 2.658 60.866 58.200 0.013 0.000 0.974 12 S CB -0.738 62.456 63.200 -0.011 0.000 0.800 12 S HN 0.071 8.366 8.310 -0.005 0.012 0.484 13 F N 4.200 124.131 119.950 -0.032 0.000 2.134 13 F HA -0.258 4.256 4.527 -0.022 0.000 0.299 13 F C 1.212 177.010 175.800 -0.004 0.000 1.097 13 F CA 3.544 61.532 58.000 -0.020 0.000 1.264 13 F CB 0.204 39.191 39.000 -0.022 0.000 1.001 13 F HN -0.501 7.803 8.300 0.228 0.132 0.479 14 I N -1.281 119.359 120.570 0.117 0.000 2.315 14 I HA -0.542 3.633 4.170 0.009 0.000 0.248 14 I C 1.632 177.725 176.117 -0.041 0.000 1.117 14 I CA 4.131 65.451 61.300 0.033 0.000 1.404 14 I CB -0.192 37.863 38.000 0.093 0.000 1.071 14 I HN -0.409 7.932 8.210 0.219 0.000 0.419 15 L N -0.679 120.532 121.223 -0.021 0.000 2.072 15 L HA -0.412 3.939 4.340 0.019 0.000 0.205 15 L C 1.629 178.489 176.870 -0.018 0.000 1.079 15 L CA 3.037 57.874 54.840 -0.004 0.000 0.752 15 L CB -0.225 41.835 42.059 0.001 0.000 0.906 15 L HN -0.407 7.749 8.230 0.001 0.075 0.436 16 S N -0.397 115.250 115.700 -0.088 0.000 2.365 16 S HA -0.491 3.941 4.470 -0.063 0.000 0.225 16 S C 1.895 176.456 174.600 -0.066 0.000 1.039 16 S CA 3.620 61.759 58.200 -0.102 0.000 1.033 16 S CB -0.103 62.990 63.200 -0.177 0.000 0.887 16 S HN 0.499 8.633 8.310 -0.100 0.117 0.447 17 A N 1.198 123.892 122.820 -0.209 0.000 1.872 17 A HA -0.180 4.097 4.320 -0.073 0.000 0.214 17 A C 1.593 179.213 177.584 0.060 0.000 1.187 17 A CA 2.835 54.797 52.037 -0.126 0.000 0.614 17 A CB -0.753 18.066 19.000 -0.301 0.000 0.826 17 A HN -0.522 7.413 8.150 -0.359 0.000 0.442 18 L N -0.625 120.616 121.223 0.030 0.000 2.013 18 L HA -0.449 3.928 4.340 0.061 0.000 0.212 18 L C 1.450 178.394 176.870 0.124 0.000 1.073 18 L CA 2.997 57.879 54.840 0.070 0.000 0.753 18 L CB -0.763 41.327 42.059 0.052 0.000 0.890 18 L HN -0.429 7.784 8.230 -0.029 0.000 0.432 19 H N -0.611 118.496 119.070 0.062 0.000 2.389 19 H HA -0.296 4.322 4.556 0.103 0.000 0.299 19 H C 2.084 177.499 175.328 0.146 0.000 1.081 19 H CA 3.994 60.094 56.048 0.087 0.000 1.345 19 H CB 0.329 30.103 29.762 0.021 0.000 1.393 19 H HN 0.097 8.502 8.280 0.207 -0.000 0.520 20 F N 1.778 121.856 119.950 0.213 0.000 2.069 20 F HA -0.419 4.276 4.527 0.280 0.000 0.298 20 F C 1.502 177.369 175.800 0.113 0.000 1.113 20 F CA 4.357 62.462 58.000 0.175 0.000 1.214 20 F CB -0.013 39.024 39.000 0.063 0.000 0.978 20 F HN -0.389 8.072 8.300 0.417 0.089 0.474 21 I N -2.258 118.446 120.570 0.222 0.000 2.286 21 I HA -0.571 3.629 4.170 0.049 0.000 0.245 21 I C 1.672 177.785 176.117 -0.007 0.000 1.104 21 I CA 3.727 65.080 61.300 0.089 0.000 1.397 21 I CB -0.338 37.737 38.000 0.124 0.000 1.072 21 I HN -0.005 8.390 8.210 0.309 0.000 0.417 22 A N 0.031 122.850 122.820 -0.001 0.000 1.933 22 A HA -0.256 4.043 4.320 -0.035 0.000 0.218 22 A C 1.595 179.141 177.584 -0.064 0.000 1.175 22 A CA 3.078 55.091 52.037 -0.039 0.000 0.628 22 A CB -0.935 18.043 19.000 -0.037 0.000 0.814 22 A HN 0.325 8.393 8.150 0.038 0.105 0.444 23 W N -1.421 119.665 121.300 -0.356 0.000 2.381 23 W HA -0.290 4.201 4.660 -0.282 0.000 0.301 23 W C 1.711 178.106 176.519 -0.206 0.000 1.205 23 W CA 2.853 60.000 57.345 -0.330 0.000 1.285 23 W CB 0.678 29.900 29.460 -0.398 0.000 1.133 23 W HN 0.590 8.621 8.180 -0.046 0.122 0.521 24 T N 0.739 115.178 114.554 -0.191 0.000 2.833 24 T HA -0.315 3.859 4.350 -0.293 0.000 0.269 24 T C 2.212 176.802 174.700 -0.184 0.000 1.054 24 T CA 4.990 66.944 62.100 -0.244 0.000 1.135 24 T CB -0.231 68.490 68.868 -0.245 0.000 0.869 24 T HN -0.377 7.763 8.240 -0.166 0.000 0.466 25 I N 1.112 121.591 120.570 -0.151 0.000 2.188 25 I HA -0.320 3.790 4.170 -0.100 0.000 0.237 25 I C 1.508 177.528 176.117 -0.162 0.000 1.073 25 I CA 3.904 65.132 61.300 -0.120 0.000 1.359 25 I CB -0.192 37.759 38.000 -0.081 0.000 1.083 25 I HN -0.071 7.951 8.210 -0.135 0.107 0.412 26 G N -1.472 107.208 108.800 -0.200 0.000 2.422 26 G HA2 -0.375 3.473 3.960 -0.186 0.000 0.218 26 G HA3 -0.375 3.436 3.960 -0.248 0.000 0.218 26 G C 1.194 175.872 174.900 -0.370 0.000 1.146 26 G CA 2.316 47.267 45.100 -0.248 0.000 0.769 26 G HN 0.052 8.236 8.290 -0.177 0.000 0.547 27 H N 3.941 122.627 119.070 -0.640 0.000 2.299 27 H HA -0.196 3.934 4.556 -0.709 0.000 0.302 27 H C 1.852 176.950 175.328 -0.383 0.000 1.078 27 H CA 3.570 59.198 56.048 -0.701 0.000 1.323 27 H CB 0.463 29.613 29.762 -1.020 0.000 1.381 27 H HN 0.047 7.905 8.280 -0.506 0.118 0.498 28 L N -1.129 120.055 121.223 -0.065 0.000 2.012 28 L HA -0.418 3.952 4.340 0.051 0.000 0.210 28 L C 2.316 179.129 176.870 -0.096 0.000 1.073 28 L CA 3.038 57.857 54.840 -0.035 0.000 0.748 28 L CB 0.074 42.097 42.059 -0.061 0.000 0.891 28 L HN -0.503 7.652 8.230 -0.126 0.000 0.431 29 N N -1.541 117.082 118.700 -0.129 0.000 2.205 29 N HA -0.446 4.239 4.740 -0.091 0.000 0.186 29 N C 1.746 177.168 175.510 -0.147 0.000 1.015 29 N CA 2.991 55.970 53.050 -0.120 0.000 0.862 29 N CB -0.285 38.132 38.487 -0.117 0.000 0.986 29 N HN 0.022 8.317 8.380 -0.142 0.000 0.429 30 Q N -0.368 119.300 119.800 -0.221 0.000 2.096 30 Q HA -0.228 3.994 4.340 -0.196 0.000 0.204 30 Q C 1.761 177.645 176.000 -0.193 0.000 0.982 30 Q CA 2.699 58.354 55.803 -0.247 0.000 0.850 30 Q CB 0.308 28.799 28.738 -0.411 0.000 0.901 30 Q HN -0.324 7.666 8.270 -0.266 0.120 0.422 31 I N -6.373 114.091 120.570 -0.176 0.000 3.184 31 I HA 0.113 4.221 4.170 -0.104 0.000 0.311 31 I C -0.827 175.247 176.117 -0.071 0.000 1.243 31 I CA -0.068 61.169 61.300 -0.105 0.000 1.393 31 I CB -1.805 36.157 38.000 -0.063 0.000 1.471 31 I HN -0.497 7.499 8.210 -0.193 0.099 0.540 32 K N 1.759 122.114 120.400 -0.075 0.000 3.179 32 K HA 0.057 4.350 4.320 -0.045 0.000 0.217 32 K C -0.067 176.501 176.600 -0.053 0.000 2.086 32 K CA 0.160 56.414 56.287 -0.055 0.000 1.488 32 K CB 1.576 34.044 32.500 -0.053 0.000 2.388 32 K HN -0.340 7.768 8.250 -0.090 0.088 0.586 33 R N 0.000 120.463 120.500 -0.062 0.000 2.786 33 R HA 0.000 4.313 4.340 -0.045 0.000 0.208 33 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 33 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 33 R HN 0.000 8.225 8.270 -0.075 0.000 0.535