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 2kwx_1_D DATA FIRST_RESID 23 DATA SEQUENCE SDPLAVAASI 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 4.470 4.470 -0.000 0.000 0.327 23 S C 0.000 174.600 174.600 -0.001 0.000 1.055 23 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 23 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 24 D N 0.782 121.182 120.400 -0.001 0.000 3.595 24 D HA 0.139 4.778 4.640 -0.001 0.000 0.253 24 D C -1.811 174.489 176.300 -0.001 0.000 1.395 24 D CA -0.853 53.146 54.000 -0.001 0.000 0.820 24 D CB -0.147 40.652 40.800 -0.001 0.000 1.431 24 D HN -0.259 8.111 8.370 -0.000 0.000 0.690 25 P HA -0.232 4.188 4.420 0.000 0.000 0.218 25 P C 0.999 178.299 177.300 -0.000 0.000 1.146 25 P CA 1.612 64.712 63.100 -0.000 0.000 0.820 25 P CB -0.165 31.535 31.700 -0.000 0.000 0.778 26 L N -5.808 115.414 121.223 -0.001 0.000 2.093 26 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 26 L C 1.506 178.375 176.870 -0.002 0.000 1.085 26 L CA 2.784 57.623 54.840 -0.002 0.000 0.755 26 L CB -1.223 40.834 42.059 -0.004 0.000 0.904 26 L HN -0.425 7.760 8.230 -0.002 0.045 0.435 27 A N -0.299 122.521 122.820 -0.001 0.000 1.917 27 A HA -0.351 3.968 4.320 -0.001 0.000 0.219 27 A C 1.923 179.508 177.584 0.002 0.000 1.182 27 A CA 3.298 55.335 52.037 0.000 0.000 0.633 27 A CB -1.322 17.679 19.000 0.000 0.000 0.819 27 A HN 0.417 8.442 8.150 -0.001 0.124 0.448 28 V N -0.539 119.376 119.914 0.002 0.000 2.287 28 V HA -0.468 3.654 4.120 0.005 0.000 0.248 28 V C 1.717 177.814 176.094 0.004 0.000 1.053 28 V CA 3.616 65.918 62.300 0.004 0.000 1.027 28 V CB -0.651 31.174 31.823 0.003 0.000 0.646 28 V HN -0.684 7.409 8.190 0.001 0.098 0.447 29 A N -1.189 121.632 122.820 0.002 0.000 1.978 29 A HA -0.289 4.033 4.320 0.004 0.000 0.220 29 A C 1.831 179.417 177.584 0.003 0.000 1.170 29 A CA 2.982 55.021 52.037 0.002 0.000 0.636 29 A CB -1.281 17.718 19.000 -0.001 0.000 0.810 29 A HN -0.616 7.445 8.150 0.001 0.090 0.448 30 A N -2.081 120.740 122.820 0.002 0.000 1.930 30 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 30 A C 2.069 179.659 177.584 0.011 0.000 1.175 30 A CA 2.839 54.878 52.037 0.003 0.000 0.627 30 A CB -0.871 18.129 19.000 0.001 0.000 0.815 30 A HN 0.022 8.034 8.150 0.001 0.139 0.443 31 S N -0.347 115.360 115.700 0.011 0.000 2.345 31 S HA -0.244 4.236 4.470 0.017 0.000 0.220 31 S C 2.000 176.613 174.600 0.021 0.000 1.031 31 S CA 3.097 61.306 58.200 0.015 0.000 0.996 31 S CB -0.211 62.996 63.200 0.011 0.000 0.882 31 S HN -0.419 7.774 8.310 0.008 0.121 0.445 32 I N 1.794 122.375 120.570 0.017 0.000 2.226 32 I HA -0.442 3.741 4.170 0.022 0.000 0.245 32 I C 1.897 178.033 176.117 0.030 0.000 1.100 32 I CA 4.292 65.604 61.300 0.021 0.000 1.374 32 I CB 0.001 38.010 38.000 0.015 0.000 1.057 32 I HN -0.241 7.977 8.210 0.013 0.000 0.413 33 I N -0.649 119.936 120.570 0.026 0.000 2.315 33 I HA -0.405 3.787 4.170 0.036 0.000 0.248 33 I C 1.754 177.911 176.117 0.067 0.000 1.117 33 I CA 3.276 64.595 61.300 0.032 0.000 1.404 33 I CB -0.113 37.890 38.000 0.004 0.000 1.071 33 I HN 0.110 8.331 8.210 0.018 0.000 0.419 34 G N 0.085 108.922 108.800 0.061 0.000 2.404 34 G HA2 -0.305 3.737 3.960 0.136 0.000 0.214 34 G HA3 -0.305 3.694 3.960 0.065 0.000 0.214 34 G C 0.729 175.689 174.900 0.100 0.000 1.189 34 G CA 2.095 47.251 45.100 0.093 0.000 0.789 34 G HN -0.254 8.060 8.290 0.040 0.000 0.533 35 I N 2.335 122.942 120.570 0.062 0.000 2.226 35 I HA -0.274 3.922 4.170 0.042 0.000 0.245 35 I C 1.038 177.190 176.117 0.059 0.000 1.100 35 I CA 1.877 63.206 61.300 0.049 0.000 1.374 35 I CB 0.248 38.268 38.000 0.033 0.000 1.057 35 I HN -0.131 8.108 8.210 0.049 0.000 0.413 36 L N -0.732 120.533 121.223 0.069 0.000 2.083 36 L HA -0.417 3.953 4.340 0.050 0.000 0.209 36 L C 1.120 178.063 176.870 0.122 0.000 1.083 36 L CA 3.295 58.178 54.840 0.073 0.000 0.752 36 L CB -0.658 41.438 42.059 0.061 0.000 0.899 36 L HN -0.231 8.038 8.230 0.064 0.000 0.433 37 H N -0.020 119.069 119.070 0.032 0.000 2.293 37 H HA -0.348 4.238 4.556 0.049 0.000 0.300 37 H C 2.103 177.484 175.328 0.088 0.000 1.082 37 H CA 3.629 59.705 56.048 0.046 0.000 1.308 37 H CB 0.766 30.540 29.762 0.021 0.000 1.375 37 H HN -0.381 7.825 8.280 0.211 0.201 0.495 38 L N -0.115 121.061 121.223 -0.079 0.000 2.012 38 L HA -0.347 3.863 4.340 -0.217 0.000 0.210 38 L C 1.698 178.586 176.870 0.030 0.000 1.073 38 L CA 3.028 57.814 54.840 -0.090 0.000 0.748 38 L CB -0.391 41.656 42.059 -0.021 0.000 0.891 38 L HN -0.080 8.176 8.230 0.043 0.000 0.431 39 I N -1.609 118.981 120.570 0.032 0.000 2.226 39 I HA -0.621 3.564 4.170 0.024 0.000 0.245 39 I C 1.902 178.029 176.117 0.017 0.000 1.100 39 I CA 4.380 65.695 61.300 0.025 0.000 1.374 39 I CB -0.289 37.721 38.000 0.017 0.000 1.057 39 I HN -0.273 7.957 8.210 0.033 0.000 0.413 40 L N -1.495 119.753 121.223 0.042 0.000 2.083 40 L HA -0.430 3.911 4.340 0.000 0.000 0.209 40 L C 2.090 178.991 176.870 0.051 0.000 1.083 40 L CA 3.212 58.080 54.840 0.046 0.000 0.752 40 L CB -0.467 41.658 42.059 0.109 0.000 0.899 40 L HN -0.112 8.076 8.230 0.059 0.078 0.433 41 W N 0.169 121.398 121.300 -0.118 0.000 2.354 41 W HA -0.388 4.207 4.660 -0.108 0.000 0.315 41 W C 1.521 177.995 176.519 -0.074 0.000 1.206 41 W CA 3.253 60.520 57.345 -0.129 0.000 1.290 41 W CB 0.289 29.609 29.460 -0.233 0.000 1.152 41 W HN -0.171 8.007 8.180 0.149 0.092 0.489 42 I N -0.791 119.624 120.570 -0.258 0.000 2.142 42 I HA -0.604 3.216 4.170 -0.583 0.000 0.240 42 I C 2.002 177.971 176.117 -0.246 0.000 1.078 42 I CA 3.769 64.875 61.300 -0.324 0.000 1.343 42 I CB -0.290 37.675 38.000 -0.059 0.000 1.046 42 I HN -0.263 7.983 8.210 0.059 0.000 0.405 43 L N -0.436 120.709 121.223 -0.129 0.000 2.017 43 L HA -0.303 4.140 4.340 -0.014 -0.112 0.208 43 L C 0.704 177.533 176.870 -0.069 0.000 1.073 43 L CA 2.914 57.708 54.840 -0.078 0.000 0.745 43 L CB -0.243 41.746 42.059 -0.117 0.000 0.894 43 L HN -0.042 8.132 8.230 -0.094 0.000 0.432 44 D N -3.343 116.988 120.400 -0.114 0.000 2.116 44 D HA -0.336 4.331 4.640 0.045 0.000 0.193 44 D C 1.282 177.532 176.300 -0.083 0.000 0.998 44 D CA 2.751 56.718 54.000 -0.055 0.000 0.836 44 D CB 0.326 41.071 40.800 -0.091 0.000 0.951 44 D HN -0.418 7.771 8.370 -0.128 0.105 0.449 45 R N -3.630 116.674 120.500 -0.327 0.000 2.070 45 R HA -0.287 3.870 4.340 -0.305 0.000 0.233 45 R C -0.312 175.914 176.300 -0.123 0.000 1.137 45 R CA 2.680 58.565 56.100 -0.359 0.000 0.945 45 R CB 0.958 30.830 30.300 -0.714 0.000 0.845 45 R HN -0.369 7.615 8.270 -0.477 0.000 0.430 46 L N -7.855 113.323 121.223 -0.076 0.000 2.356 46 L HA 0.321 4.686 4.340 0.042 0.000 0.277 46 L C -2.095 174.896 176.870 0.201 0.000 0.996 46 L CA -0.009 54.852 54.840 0.035 0.000 0.822 46 L CB 1.876 43.930 42.059 -0.010 0.000 1.256 46 L HN -0.377 7.771 8.230 -0.137 0.000 0.413 47 F N 6.477 126.451 119.950 0.039 0.000 1.905 47 F HA 0.052 4.619 4.527 0.068 0.000 0.363 47 F C -1.870 174.060 175.800 0.217 0.000 0.981 47 F CA 0.955 59.012 58.000 0.095 0.000 1.118 47 F CB 1.958 41.014 39.000 0.093 0.000 1.472 47 F HN 0.351 8.756 8.300 0.175 0.000 0.473 48 F N 0.867 120.753 119.950 -0.107 0.000 3.092 48 F HA 0.090 4.475 4.527 -0.237 0.000 0.431 48 F C -1.446 174.340 175.800 -0.023 0.000 1.096 48 F CA 0.450 58.330 58.000 -0.201 0.000 1.220 48 F CB 0.460 39.237 39.000 -0.371 0.000 2.714 48 F HN -0.777 7.685 8.300 0.270 0.000 0.590 49 K N 0.875 121.107 120.400 -0.281 0.000 3.071 49 K HA -0.466 3.779 4.320 -0.126 0.000 0.265 49 K C -0.504 176.114 176.600 0.030 0.000 1.060 49 K CA 0.771 56.928 56.287 -0.215 0.000 0.767 49 K CB -1.447 30.759 32.500 -0.491 0.000 1.241 49 K HN 0.316 8.453 8.250 -0.188 0.000 0.486 50 S N -1.061 114.724 115.700 0.143 0.000 2.348 50 S HA -0.283 4.333 4.470 0.244 0.000 0.221 50 S C 1.424 176.237 174.600 0.355 0.000 1.033 50 S CA 3.158 61.525 58.200 0.278 0.000 1.010 50 S CB -0.088 63.322 63.200 0.350 0.000 0.891 50 S HN 0.050 8.427 8.310 0.127 0.010 0.442 51 I N 0.225 120.952 120.570 0.261 0.000 2.300 51 I HA -0.521 3.833 4.170 0.307 0.000 0.252 51 I C 1.342 177.632 176.117 0.288 0.000 1.119 51 I CA 3.813 65.264 61.300 0.252 0.000 1.384 51 I CB -0.505 37.560 38.000 0.107 0.000 1.062 51 I HN -0.685 7.627 8.210 0.170 0.000 0.426 52 Y N -1.618 118.753 120.300 0.118 0.000 2.373 52 Y HA -0.341 4.312 4.550 0.172 0.000 0.293 52 Y C 1.185 177.173 175.900 0.147 0.000 1.129 52 Y CA 3.322 61.493 58.100 0.120 0.000 1.226 52 Y CB -0.084 38.379 38.460 0.006 0.000 1.000 52 Y HN -0.166 8.170 8.280 0.287 0.116 0.549 53 R N -0.419 120.185 120.500 0.173 0.000 2.062 53 R HA -0.348 4.010 4.340 0.029 0.000 0.229 53 R C 2.436 178.658 176.300 -0.131 0.000 1.128 53 R CA 3.372 59.453 56.100 -0.031 0.000 0.960 53 R CB -0.024 30.166 30.300 -0.183 0.000 0.855 53 R HN -0.026 8.229 8.270 0.229 0.153 0.432 54 F N -1.291 118.716 119.950 0.095 0.000 2.146 54 F HA -0.315 4.266 4.527 0.090 0.000 0.298 54 F C 2.004 177.859 175.800 0.091 0.000 1.096 54 F CA 3.710 61.769 58.000 0.097 0.000 1.275 54 F CB -0.286 38.771 39.000 0.096 0.000 1.008 54 F HN -0.137 8.288 8.300 0.208 0.000 0.480 55 F N -0.258 119.765 119.950 0.121 0.000 2.146 55 F HA -0.407 4.153 4.527 0.054 0.000 0.298 55 F C 1.534 177.264 175.800 -0.115 0.000 1.096 55 F CA 3.564 61.563 58.000 -0.002 0.000 1.275 55 F CB 0.575 39.547 39.000 -0.046 0.000 1.008 55 F HN 0.010 8.554 8.300 0.408 0.000 0.480 56 E N -1.051 119.018 120.200 -0.218 0.000 2.285 56 E HA -0.331 3.753 4.350 -0.443 0.000 0.194 56 E C 2.019 178.491 176.600 -0.214 0.000 0.997 56 E CA 2.132 58.327 56.400 -0.342 0.000 0.845 56 E CB -0.371 29.046 29.700 -0.470 0.000 0.782 56 E HN -0.204 7.969 8.360 -0.137 0.105 0.491 57 H N 0.724 119.678 119.070 -0.194 0.000 2.333 57 H HA -0.106 4.378 4.556 -0.120 0.000 0.302 57 H C 2.093 177.345 175.328 -0.125 0.000 1.075 57 H CA 2.855 58.824 56.048 -0.132 0.000 1.348 57 H CB 0.344 30.043 29.762 -0.106 0.000 1.393 57 H HN -0.283 7.865 8.280 0.010 0.139 0.509 58 G N -1.022 107.727 108.800 -0.085 0.000 2.422 58 G HA2 -0.292 3.603 3.960 -0.109 0.000 0.218 58 G HA3 -0.292 3.621 3.960 -0.078 0.000 0.218 58 G C 0.586 175.335 174.900 -0.251 0.000 1.140 58 G CA 0.848 45.866 45.100 -0.136 0.000 0.775 58 G HN -0.049 8.251 8.290 0.016 0.000 0.545 59 L N 0.404 121.404 121.223 -0.372 0.000 1.973 59 L HA -0.111 4.030 4.340 -0.331 0.000 0.208 59 L C 0.873 177.594 176.870 -0.248 0.000 1.073 59 L CA 1.671 56.290 54.840 -0.369 0.000 0.746 59 L CB 0.201 41.948 42.059 -0.520 0.000 0.891 59 L HN -0.602 7.349 8.230 -0.434 0.018 0.433 60 K N 0.000 120.254 120.400 -0.244 0.000 0.000 60 K HA 0.000 4.229 4.320 -0.152 0.000 0.000 60 K CA 0.000 56.172 56.287 -0.192 0.000 0.000 60 K CB 0.000 32.412 32.500 -0.147 0.000 0.000 60 K HN 0.000 8.088 8.250 -0.270 0.000 0.000