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_A 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 4.472 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 2.136 122.538 120.400 0.003 0.000 3.036 24 D HA 0.240 4.882 4.640 0.003 0.000 0.244 24 D C -1.915 174.387 176.300 0.004 0.000 1.337 24 D CA -0.979 53.023 54.000 0.003 0.000 0.829 24 D CB -0.208 40.593 40.800 0.003 0.000 1.478 24 D HN -0.275 8.097 8.370 0.004 0.000 0.570 25 P HA -0.222 4.200 4.420 0.004 0.000 0.216 25 P C 1.208 178.510 177.300 0.004 0.000 1.150 25 P CA 1.540 64.643 63.100 0.004 0.000 0.843 25 P CB 0.101 31.803 31.700 0.003 0.000 0.787 26 L N -1.462 119.763 121.223 0.003 0.000 1.994 26 L HA -0.183 4.159 4.340 0.003 0.000 0.208 26 L C 1.663 178.535 176.870 0.004 0.000 1.071 26 L CA 2.826 57.668 54.840 0.003 0.000 0.745 26 L CB -1.108 40.952 42.059 0.002 0.000 0.892 26 L HN -0.220 7.990 8.230 0.003 0.022 0.431 27 A N -2.151 120.671 122.820 0.004 0.000 1.858 27 A HA -0.244 4.079 4.320 0.005 0.000 0.216 27 A C 2.260 179.849 177.584 0.007 0.000 1.190 27 A CA 3.018 55.058 52.037 0.005 0.000 0.617 27 A CB -0.956 18.047 19.000 0.004 0.000 0.827 27 A HN -0.039 8.114 8.150 0.004 0.000 0.443 28 V N -0.591 119.327 119.914 0.007 0.000 2.332 28 V HA -0.555 3.571 4.120 0.009 0.000 0.248 28 V C 1.789 177.889 176.094 0.010 0.000 1.055 28 V CA 4.239 66.543 62.300 0.008 0.000 1.038 28 V CB -0.823 31.004 31.823 0.007 0.000 0.651 28 V HN 0.395 8.484 8.190 0.006 0.105 0.450 29 A N -1.086 121.739 122.820 0.008 0.000 1.883 29 A HA -0.391 3.935 4.320 0.009 0.000 0.217 29 A C 1.795 179.386 177.584 0.012 0.000 1.186 29 A CA 3.266 55.308 52.037 0.009 0.000 0.624 29 A CB -1.151 17.853 19.000 0.006 0.000 0.822 29 A HN 0.365 8.392 8.150 0.007 0.127 0.444 30 A N -1.865 120.962 122.820 0.011 0.000 1.883 30 A HA -0.384 3.945 4.320 0.015 0.000 0.217 30 A C 1.983 179.579 177.584 0.020 0.000 1.186 30 A CA 3.122 55.168 52.037 0.014 0.000 0.624 30 A CB -1.105 17.902 19.000 0.011 0.000 0.822 30 A HN -0.032 8.043 8.150 0.009 0.081 0.444 31 S N -0.519 115.192 115.700 0.017 0.000 2.353 31 S HA -0.315 4.167 4.470 0.020 0.000 0.222 31 S C 2.202 176.818 174.600 0.026 0.000 1.035 31 S CA 3.521 61.733 58.200 0.020 0.000 1.025 31 S CB -0.418 62.791 63.200 0.015 0.000 0.902 31 S HN -0.454 7.789 8.310 0.014 0.075 0.440 32 I N 1.478 122.062 120.570 0.023 0.000 2.264 32 I HA -0.496 3.691 4.170 0.028 0.000 0.248 32 I C 2.044 178.183 176.117 0.037 0.000 1.111 32 I CA 3.942 65.258 61.300 0.027 0.000 1.382 32 I CB -0.173 37.839 38.000 0.020 0.000 1.060 32 I HN -0.210 8.012 8.210 0.019 0.000 0.418 33 I N -0.724 119.867 120.570 0.035 0.000 2.252 33 I HA -0.515 3.678 4.170 0.038 0.000 0.245 33 I C 2.152 178.322 176.117 0.087 0.000 1.102 33 I CA 4.072 65.399 61.300 0.045 0.000 1.385 33 I CB -0.519 37.498 38.000 0.028 0.000 1.064 33 I HN -0.041 8.085 8.210 0.028 0.101 0.414 34 G N 0.119 108.965 108.800 0.077 0.000 2.414 34 G HA2 -0.316 3.724 3.960 0.134 0.000 0.215 34 G HA3 -0.316 3.677 3.960 0.055 0.000 0.215 34 G C 1.010 175.963 174.900 0.088 0.000 1.188 34 G CA 2.202 47.355 45.100 0.089 0.000 0.783 34 G HN -0.163 8.079 8.290 0.053 0.079 0.537 35 I N 2.530 123.138 120.570 0.063 0.000 2.208 35 I HA -0.365 3.834 4.170 0.048 0.000 0.245 35 I C 1.583 177.750 176.117 0.083 0.000 1.097 35 I CA 3.279 64.613 61.300 0.058 0.000 1.363 35 I CB -0.016 38.009 38.000 0.042 0.000 1.051 35 I HN -0.087 8.154 8.210 0.051 0.000 0.413 36 L N -1.079 120.197 121.223 0.088 0.000 2.131 36 L HA -0.373 4.015 4.340 0.079 0.000 0.210 36 L C 1.656 178.624 176.870 0.164 0.000 1.092 36 L CA 3.089 57.986 54.840 0.095 0.000 0.759 36 L CB -0.576 41.522 42.059 0.065 0.000 0.903 36 L HN -0.119 8.156 8.230 0.075 0.000 0.435 37 H N 0.212 119.310 119.070 0.047 0.000 2.299 37 H HA -0.205 4.393 4.556 0.070 0.000 0.302 37 H C 2.251 177.645 175.328 0.111 0.000 1.078 37 H CA 2.696 58.781 56.048 0.062 0.000 1.323 37 H CB 0.018 29.796 29.762 0.026 0.000 1.381 37 H HN -0.262 8.028 8.280 0.224 0.125 0.498 38 L N 0.047 121.337 121.223 0.112 0.000 1.994 38 L HA -0.250 4.078 4.340 -0.020 0.000 0.208 38 L C 1.961 178.939 176.870 0.180 0.000 1.071 38 L CA 3.078 57.955 54.840 0.061 0.000 0.745 38 L CB -0.429 41.635 42.059 0.009 0.000 0.892 38 L HN -0.091 8.203 8.230 0.107 0.000 0.431 39 I N -1.681 118.971 120.570 0.136 0.000 2.226 39 I HA -0.415 3.813 4.170 0.097 0.000 0.245 39 I C 2.230 178.421 176.117 0.122 0.000 1.100 39 I CA 2.869 64.235 61.300 0.110 0.000 1.374 39 I CB -1.494 36.552 38.000 0.077 0.000 1.057 39 I HN -0.088 8.191 8.210 0.116 0.000 0.413 40 L N -0.385 120.933 121.223 0.158 0.000 2.083 40 L HA -0.281 4.104 4.340 0.075 0.000 0.209 40 L C 1.835 178.814 176.870 0.182 0.000 1.083 40 L CA 3.234 58.160 54.840 0.142 0.000 0.752 40 L CB -0.403 41.745 42.059 0.148 0.000 0.899 40 L HN -0.265 7.961 8.230 0.174 0.109 0.433 41 W N -0.370 120.992 121.300 0.104 0.000 2.353 41 W HA -0.406 4.302 4.660 0.080 0.000 0.319 41 W C 1.582 178.135 176.519 0.057 0.000 1.207 41 W CA 3.424 60.819 57.345 0.083 0.000 1.291 41 W CB 0.234 29.737 29.460 0.072 0.000 1.159 41 W HN -0.285 8.082 8.180 0.456 0.087 0.478 42 I N -0.814 119.692 120.570 -0.107 0.000 2.127 42 I HA -0.616 3.286 4.170 -0.448 0.000 0.241 42 I C 2.031 178.047 176.117 -0.169 0.000 1.075 42 I CA 3.814 64.987 61.300 -0.213 0.000 1.334 42 I CB -0.276 37.734 38.000 0.017 0.000 1.040 42 I HN -0.225 8.112 8.210 0.212 0.000 0.405 43 L N -1.118 120.076 121.223 -0.048 0.000 2.046 43 L HA -0.442 3.922 4.340 0.040 0.000 0.208 43 L C 0.921 177.795 176.870 0.008 0.000 1.077 43 L CA 3.156 58.000 54.840 0.006 0.000 0.747 43 L CB -0.491 41.577 42.059 0.015 0.000 0.896 43 L HN -0.191 8.037 8.230 -0.004 0.000 0.432 44 D N -2.750 117.625 120.400 -0.042 0.000 2.133 44 D HA -0.344 4.355 4.640 0.099 0.000 0.195 44 D C 1.207 177.506 176.300 -0.001 0.000 0.997 44 D CA 2.787 56.791 54.000 0.006 0.000 0.840 44 D CB 0.372 41.144 40.800 -0.046 0.000 0.947 44 D HN -0.428 7.806 8.370 -0.051 0.106 0.452 45 R N -2.690 117.660 120.500 -0.250 0.000 2.070 45 R HA -0.281 3.935 4.340 -0.207 0.000 0.233 45 R C 1.498 177.781 176.300 -0.028 0.000 1.137 45 R CA 2.692 58.640 56.100 -0.252 0.000 0.945 45 R CB 0.517 30.505 30.300 -0.521 0.000 0.845 45 R HN -0.531 7.493 8.270 -0.410 0.000 0.430 46 L N -3.781 117.437 121.223 -0.007 0.000 2.635 46 L HA 0.030 4.396 4.340 0.043 0.000 0.144 46 L C 0.493 177.498 176.870 0.227 0.000 1.632 46 L CA 0.537 55.417 54.840 0.066 0.000 2.943 46 L CB 0.348 42.422 42.059 0.026 0.000 3.002 46 L HN -0.438 7.752 8.230 -0.066 0.000 0.812 47 F N -2.582 117.367 119.950 -0.002 0.000 2.130 47 F HA -0.338 4.171 4.527 -0.030 0.000 0.425 47 F C -1.068 174.833 175.800 0.169 0.000 1.184 47 F CA 0.397 58.434 58.000 0.062 0.000 1.394 47 F CB -0.879 38.208 39.000 0.145 0.000 2.171 47 F HN -0.107 8.270 8.300 0.128 0.000 0.741 48 F N 3.662 123.364 119.950 -0.415 0.000 3.056 48 F HA -0.509 3.866 4.527 -0.252 0.000 0.266 48 F C -0.556 175.191 175.800 -0.089 0.000 0.957 48 F CA 1.336 59.154 58.000 -0.302 0.000 0.894 48 F CB -1.716 37.020 39.000 -0.439 0.000 0.832 48 F HN 0.146 7.897 8.300 -0.914 0.000 0.745 49 K N -5.560 114.876 120.400 0.060 0.000 3.148 49 K HA -0.484 3.881 4.320 0.074 0.000 0.267 49 K C 0.613 177.324 176.600 0.185 0.000 0.996 49 K CA 0.544 56.892 56.287 0.101 0.000 0.737 49 K CB -2.044 30.498 32.500 0.070 0.000 1.308 49 K HN 0.038 8.258 8.250 -0.024 0.016 0.470 50 S N -0.615 115.225 115.700 0.234 0.000 2.423 50 S HA -0.371 4.204 4.470 0.176 0.000 0.238 50 S C 1.165 175.930 174.600 0.275 0.000 1.028 50 S CA 3.432 61.783 58.200 0.252 0.000 1.000 50 S CB -0.130 63.300 63.200 0.384 0.000 0.797 50 S HN 0.173 8.434 8.310 0.247 0.197 0.487 51 I N 1.177 121.904 120.570 0.261 0.000 2.145 51 I HA -0.548 3.806 4.170 0.306 0.000 0.244 51 I C 1.340 177.616 176.117 0.265 0.000 1.075 51 I CA 4.043 65.495 61.300 0.252 0.000 1.332 51 I CB -0.489 37.595 38.000 0.141 0.000 1.033 51 I HN -0.631 7.665 8.210 0.207 0.038 0.410 52 Y N -0.989 119.373 120.300 0.103 0.000 2.373 52 Y HA -0.366 4.274 4.550 0.150 0.000 0.293 52 Y C 1.482 177.394 175.900 0.020 0.000 1.129 52 Y CA 3.646 61.800 58.100 0.090 0.000 1.226 52 Y CB -0.056 38.422 38.460 0.031 0.000 1.000 52 Y HN -0.098 8.269 8.280 0.302 0.095 0.549 53 R N -0.376 120.050 120.500 -0.124 0.000 2.066 53 R HA -0.350 3.773 4.340 -0.719 -0.215 0.232 53 R C 2.588 178.580 176.300 -0.514 0.000 1.131 53 R CA 3.258 59.084 56.100 -0.455 0.000 0.955 53 R CB -0.140 30.009 30.300 -0.251 0.000 0.851 53 R HN -0.570 7.598 8.270 0.075 0.147 0.432 54 F N -0.804 119.141 119.950 -0.008 0.000 2.206 54 F HA -0.214 4.398 4.527 0.142 0.000 0.298 54 F C 2.475 178.267 175.800 -0.014 0.000 1.090 54 F CA 2.835 60.870 58.000 0.058 0.000 1.323 54 F CB -0.120 38.935 39.000 0.093 0.000 1.028 54 F HN 0.347 8.661 8.300 0.023 0.000 0.492 55 F N 0.245 120.197 119.950 0.004 0.000 2.186 55 F HA -0.398 4.141 4.527 0.020 0.000 0.299 55 F C 1.210 176.891 175.800 -0.197 0.000 1.090 55 F CA 3.448 61.410 58.000 -0.063 0.000 1.307 55 F CB 0.534 39.508 39.000 -0.044 0.000 1.019 55 F HN -0.067 8.393 8.300 0.268 0.000 0.489 56 E N -1.236 118.660 120.200 -0.507 0.000 2.076 56 E HA -0.384 3.602 4.350 -0.606 0.000 0.190 56 E C 1.374 177.729 176.600 -0.408 0.000 0.979 56 E CA 2.628 58.664 56.400 -0.607 0.000 0.807 56 E CB -0.394 28.818 29.700 -0.814 0.000 0.761 56 E HN -0.279 7.772 8.360 -0.515 0.000 0.454 57 H N -0.507 118.425 119.070 -0.229 0.000 2.321 57 H HA -0.213 4.260 4.556 -0.137 0.000 0.300 57 H C 2.666 177.924 175.328 -0.117 0.000 1.087 57 H CA 1.301 57.263 56.048 -0.143 0.000 1.319 57 H CB 0.187 29.885 29.762 -0.107 0.000 1.379 57 H HN -0.277 7.633 8.280 -0.616 0.000 0.501 58 G N -2.931 105.876 108.800 0.012 0.000 2.443 58 G HA2 -0.230 3.744 3.960 0.023 0.000 0.219 58 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.219 58 G C 0.396 175.216 174.900 -0.132 0.000 1.131 58 G CA 0.860 45.943 45.100 -0.027 0.000 0.775 58 G HN -0.202 8.096 8.290 0.014 0.000 0.547 59 L N -0.393 120.665 121.223 -0.277 0.000 2.873 59 L HA 0.097 4.292 4.340 -0.241 0.000 0.236 59 L C -0.470 176.296 176.870 -0.173 0.000 1.375 59 L CA -1.158 53.501 54.840 -0.303 0.000 1.239 59 L CB -0.995 40.722 42.059 -0.570 0.000 1.603 59 L HN -0.788 7.102 8.230 -0.352 0.129 0.430 60 K N 0.000 120.340 120.400 -0.099 0.000 0.000 60 K HA 0.000 4.292 4.320 -0.047 0.000 0.000 60 K CA 0.000 56.253 56.287 -0.056 0.000 0.000 60 K CB 0.000 32.480 32.500 -0.033 0.000 0.000 60 K HN 0.000 8.098 8.250 -0.087 0.099 0.000