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 1wxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTAcScGNSK GIYWFYRPSc PTDRGYTGSc RYFLGTccTP AD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.905 3.960 -0.092 0.000 0.244 1 G C 0.000 174.830 174.900 -0.117 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 T N 0.186 114.595 114.554 -0.242 0.000 3.182 2 T HA 0.027 4.290 4.350 -0.145 0.000 0.274 2 T C -0.178 174.418 174.700 -0.174 0.000 0.997 2 T CA -1.217 60.683 62.100 -0.333 0.000 1.082 2 T CB -1.008 67.259 68.868 -1.001 0.000 1.005 2 T HN 0.195 8.247 8.240 -0.314 0.000 0.688 3 A N 5.519 128.332 122.820 -0.012 0.000 2.477 3 A HA 0.145 4.642 4.320 0.007 -0.173 0.246 3 A C -0.697 176.921 177.584 0.057 0.000 1.078 3 A CA -0.228 51.826 52.037 0.029 0.000 0.770 3 A CB 0.842 19.869 19.000 0.045 0.000 1.011 3 A HN 0.069 8.222 8.150 0.006 0.000 0.494 4 c N 3.404 122.033 118.600 0.048 0.000 2.888 4 c HA 0.507 5.141 4.570 0.106 0.000 0.308 4 c C -2.109 172.028 174.090 0.078 0.000 1.213 4 c CA -1.259 55.104 56.329 0.056 0.000 1.461 4 c CB 2.303 44.809 42.510 -0.008 0.000 1.934 4 c HN 0.669 8.843 8.230 0.045 0.084 0.474 5 S N 3.609 119.368 115.700 0.097 0.000 2.557 5 S HA 0.876 5.564 4.470 0.057 -0.184 0.291 5 S C -0.704 173.924 174.600 0.046 0.000 1.116 5 S CA -1.190 57.049 58.200 0.065 0.000 0.992 5 S CB 1.995 65.232 63.200 0.061 0.000 1.028 5 S HN 0.005 8.401 8.310 0.143 0.000 0.484 6 c N 5.496 124.114 118.600 0.030 0.000 2.409 6 c HA 0.273 4.843 4.570 0.000 0.000 0.297 6 c C 0.618 174.714 174.090 0.010 0.000 1.083 6 c CA -0.027 56.309 56.329 0.011 0.000 1.515 6 c CB -1.570 40.943 42.510 0.005 0.000 1.869 6 c HN 0.827 8.964 8.230 0.035 0.114 0.413 7 G N 8.228 117.032 108.800 0.006 0.000 4.610 7 G HA2 -0.490 3.472 3.960 0.003 0.000 0.323 7 G HA3 -0.490 3.472 3.960 0.004 0.000 0.323 7 G C -0.326 174.582 174.900 0.013 0.000 1.377 7 G CA 2.133 47.237 45.100 0.006 0.000 1.023 7 G HN 0.586 8.878 8.290 0.003 0.000 0.755 8 N N 4.428 123.137 118.700 0.016 0.000 2.257 8 N HA 0.068 4.820 4.740 0.020 0.000 0.200 8 N C -0.258 175.268 175.510 0.027 0.000 1.163 8 N CA -0.255 52.807 53.050 0.020 0.000 0.891 8 N CB 2.266 40.763 38.487 0.016 0.000 1.067 8 N HN 0.008 8.397 8.380 0.015 0.000 0.497 9 S N 2.865 118.582 115.700 0.030 0.000 2.528 9 S HA -0.028 4.534 4.470 0.043 -0.065 0.277 9 S C -1.433 173.196 174.600 0.049 0.000 1.297 9 S CA 1.202 59.426 58.200 0.041 0.000 1.052 9 S CB 0.800 64.026 63.200 0.043 0.000 0.917 9 S HN -0.391 7.934 8.310 0.025 0.000 0.492 10 K N 4.502 124.937 120.400 0.059 0.000 2.345 10 K HA 0.751 5.259 4.320 0.059 -0.153 0.255 10 K C -0.577 176.075 176.600 0.087 0.000 0.934 10 K CA -1.095 55.230 56.287 0.063 0.000 0.801 10 K CB 3.495 36.027 32.500 0.053 0.000 1.137 10 K HN -0.232 8.054 8.250 0.061 0.000 0.424 11 G N 2.137 110.988 108.800 0.086 0.000 2.677 11 G HA2 0.687 4.739 3.960 0.155 0.000 0.283 11 G HA3 0.687 4.914 3.960 0.150 -0.177 0.283 11 G C -2.869 172.075 174.900 0.073 0.000 1.221 11 G CA 0.190 45.364 45.100 0.123 0.000 0.851 11 G HN 0.884 9.108 8.290 0.069 0.106 0.504 12 I N -0.663 119.948 120.570 0.068 0.000 2.545 12 I HA 0.996 5.365 4.170 -0.085 -0.250 0.292 12 I C -0.950 175.137 176.117 -0.050 0.000 1.040 12 I CA -3.626 57.649 61.300 -0.042 0.000 1.068 12 I CB 3.254 41.220 38.000 -0.057 0.000 1.251 12 I HN 0.026 8.309 8.210 0.121 0.000 0.424 13 Y N 3.146 123.263 120.300 -0.306 0.000 2.387 13 Y HA 0.636 5.317 4.550 -0.070 -0.173 0.336 13 Y C -2.041 173.635 175.900 -0.373 0.000 1.067 13 Y CA -3.369 54.554 58.100 -0.294 0.000 1.114 13 Y CB 2.204 40.335 38.460 -0.548 0.000 1.208 13 Y HN 0.503 8.578 8.280 -0.341 0.000 0.458 14 W N 0.803 121.896 121.300 -0.344 0.000 2.520 14 W HA 0.356 4.771 4.660 -0.408 0.000 0.323 14 W C -0.986 175.404 176.519 -0.215 0.000 1.062 14 W CA -1.549 55.612 57.345 -0.307 0.000 1.215 14 W CB 2.100 31.490 29.460 -0.117 0.000 1.340 14 W HN 0.881 9.161 8.180 0.347 0.108 0.516 15 F N 2.634 122.691 119.950 0.179 0.000 2.462 15 F HA -0.024 4.885 4.527 0.252 -0.231 0.360 15 F C 0.180 176.206 175.800 0.376 0.000 1.134 15 F CA 0.647 58.803 58.000 0.259 0.000 1.148 15 F CB -0.813 38.329 39.000 0.236 0.000 1.147 15 F HN 0.281 8.686 8.300 0.174 0.000 0.550 16 Y N -0.842 119.638 120.300 0.300 0.000 4.538 16 Y HA -0.425 4.227 4.550 0.171 0.000 0.225 16 Y C -0.344 175.655 175.900 0.166 0.000 1.074 16 Y CA 1.273 59.496 58.100 0.205 0.000 1.942 16 Y CB -2.183 36.390 38.460 0.188 0.000 1.618 16 Y HN -0.296 8.027 8.280 0.072 0.000 0.642 17 R N -0.394 120.279 120.500 0.289 0.000 2.205 17 R HA 0.300 4.756 4.340 0.193 0.000 0.342 17 R C -1.400 174.932 176.300 0.053 0.000 1.058 17 R CA -2.633 53.587 56.100 0.199 0.000 0.904 17 R CB -0.177 30.307 30.300 0.307 0.000 1.089 17 R HN -0.714 7.684 8.270 0.307 0.056 0.471 18 P HA 0.109 4.512 4.420 -0.028 0.000 0.245 18 P C -0.834 176.414 177.300 -0.086 0.000 1.212 18 P CA 0.163 63.251 63.100 -0.021 0.000 0.774 18 P CB 0.643 32.350 31.700 0.011 0.000 0.999 19 S N 0.531 116.147 115.700 -0.140 0.000 2.505 19 S HA 0.100 4.473 4.470 -0.161 0.000 0.280 19 S C -1.522 172.812 174.600 -0.443 0.000 1.197 19 S CA -0.801 57.273 58.200 -0.210 0.000 1.138 19 S CB 0.094 63.207 63.200 -0.145 0.000 1.010 19 S HN -0.276 7.866 8.310 -0.112 0.100 0.480 20 c N 6.592 124.949 118.600 -0.404 0.000 2.246 20 c HA 0.386 4.355 4.570 -1.002 0.000 0.329 20 c C -1.931 171.992 174.090 -0.279 0.000 1.221 20 c CA -3.392 52.610 56.329 -0.545 0.000 1.697 20 c CB 0.286 42.546 42.510 -0.417 0.000 2.312 20 c HN 0.329 8.401 8.230 -0.265 0.000 0.509 21 P HA 0.075 4.458 4.420 -0.062 0.000 0.273 21 P C -0.592 176.789 177.300 0.136 0.000 1.319 21 P CA 0.014 63.093 63.100 -0.034 0.000 0.885 21 P CB -0.454 31.238 31.700 -0.013 0.000 1.015 22 T N 3.026 117.633 114.554 0.089 0.000 3.160 22 T HA -0.257 4.299 4.350 0.344 0.000 0.257 22 T C 0.184 174.879 174.700 -0.009 0.000 1.147 22 T CA 0.840 63.017 62.100 0.128 0.000 1.064 22 T CB -0.186 68.724 68.868 0.070 0.000 0.949 22 T HN 0.068 8.322 8.240 0.024 0.000 0.526 23 D N -1.102 119.272 120.400 -0.044 0.000 2.363 23 D HA -0.084 4.522 4.640 -0.057 0.000 0.226 23 D C 0.670 176.883 176.300 -0.144 0.000 1.020 23 D CA 0.961 54.918 54.000 -0.072 0.000 0.892 23 D CB -0.730 40.045 40.800 -0.041 0.000 0.900 23 D HN 0.158 8.435 8.370 -0.018 0.082 0.531 24 R N -1.319 119.001 120.500 -0.300 0.000 2.391 24 R HA 0.091 4.275 4.340 -0.260 0.000 0.249 24 R C 0.167 176.163 176.300 -0.508 0.000 0.957 24 R CA -0.524 55.303 56.100 -0.456 0.000 1.093 24 R CB -0.645 29.236 30.300 -0.699 0.000 1.156 24 R HN -0.811 7.184 8.270 -0.325 0.080 0.526 25 G N -0.743 107.876 108.800 -0.302 0.000 2.198 25 G HA2 -0.400 3.507 3.960 -0.089 0.000 0.257 25 G HA3 -0.400 3.480 3.960 -0.134 0.000 0.257 25 G C -0.398 174.442 174.900 -0.100 0.000 1.042 25 G CA 0.381 45.385 45.100 -0.161 0.000 0.791 25 G HN -0.467 7.588 8.290 -0.222 0.101 0.502 26 Y N -1.157 119.151 120.300 0.013 0.000 2.442 26 Y HA -0.191 4.374 4.550 0.025 0.000 0.330 26 Y C 0.472 176.375 175.900 0.005 0.000 1.129 26 Y CA -0.533 57.575 58.100 0.015 0.000 1.365 26 Y CB -0.975 37.491 38.460 0.010 0.000 1.233 26 Y HN -0.686 7.460 8.280 -0.193 0.018 0.529 27 T N 5.156 119.822 114.554 0.185 0.000 3.021 27 T HA -0.038 4.357 4.350 0.075 0.000 0.245 27 T C 0.377 175.117 174.700 0.068 0.000 1.028 27 T CA 0.997 63.154 62.100 0.095 0.000 1.139 27 T CB 0.776 69.686 68.868 0.070 0.000 0.884 27 T HN 0.399 8.659 8.240 0.222 0.114 0.457 28 G N 0.143 108.980 108.800 0.062 0.000 2.630 28 G HA2 0.375 4.343 3.960 0.014 0.000 0.296 28 G HA3 0.375 4.344 3.960 0.015 0.000 0.296 28 G C -2.482 172.410 174.900 -0.014 0.000 1.285 28 G CA -0.871 44.241 45.100 0.020 0.000 0.958 28 G HN -0.186 8.045 8.290 0.087 0.112 0.479 29 S N 0.110 115.790 115.700 -0.033 0.000 2.736 29 S HA 0.839 5.492 4.470 -0.089 -0.237 0.285 29 S C -0.811 173.756 174.600 -0.054 0.000 1.163 29 S CA -0.896 57.266 58.200 -0.063 0.000 1.025 29 S CB 1.706 64.863 63.200 -0.072 0.000 1.030 29 S HN 0.188 8.484 8.310 -0.024 0.000 0.486 30 c N 3.858 122.426 118.600 -0.053 0.000 2.595 30 c HA 0.465 4.997 4.570 -0.064 0.000 0.338 30 c C -1.518 172.531 174.090 -0.068 0.000 1.219 30 c CA -1.234 55.059 56.329 -0.059 0.000 1.811 30 c CB 3.667 46.146 42.510 -0.051 0.000 2.313 30 c HN 0.971 9.060 8.230 -0.053 0.110 0.499 31 R N 0.796 121.232 120.500 -0.106 0.000 2.205 31 R HA 0.032 4.319 4.340 -0.089 0.000 0.342 31 R C -1.426 174.742 176.300 -0.221 0.000 1.058 31 R CA -0.523 55.497 56.100 -0.133 0.000 0.904 31 R CB -0.659 29.554 30.300 -0.145 0.000 1.089 31 R HN 0.316 8.515 8.270 -0.119 0.000 0.471 32 Y N 7.722 127.836 120.300 -0.311 0.000 2.335 32 Y HA 0.063 4.257 4.550 -0.593 0.000 0.323 32 Y C 0.545 176.203 175.900 -0.403 0.000 1.224 32 Y CA -0.471 57.350 58.100 -0.464 0.000 1.241 32 Y CB 2.670 40.807 38.460 -0.539 0.000 1.235 32 Y HN 0.317 8.590 8.280 -0.012 0.000 0.492 33 F N 3.241 122.940 119.950 -0.419 0.000 2.085 33 F HA -0.378 4.040 4.527 -0.182 0.000 0.299 33 F C 1.016 176.798 175.800 -0.031 0.000 1.096 33 F CA 3.860 61.737 58.000 -0.206 0.000 1.227 33 F CB -0.776 38.076 39.000 -0.247 0.000 0.983 33 F HN 0.536 7.918 8.300 -1.530 0.000 0.482 34 L N -6.250 115.161 121.223 0.314 0.000 2.607 34 L HA 0.134 4.604 4.340 0.218 0.000 0.228 34 L C -0.233 176.703 176.870 0.110 0.000 1.123 34 L CA -0.456 54.570 54.840 0.310 0.000 0.890 34 L CB -1.717 40.747 42.059 0.675 0.000 1.103 34 L HN -0.249 8.273 8.230 0.490 0.001 0.468 35 G N -2.614 106.211 108.800 0.043 0.000 2.367 35 G HA2 0.021 3.880 3.960 -0.168 0.000 0.272 35 G HA3 0.021 4.277 3.960 0.057 -0.262 0.272 35 G C -2.307 172.622 174.900 0.049 0.000 1.271 35 G CA 0.479 45.574 45.100 -0.009 0.000 0.893 35 G HN -0.263 7.882 8.290 0.071 0.187 0.485 36 T N 2.735 117.331 114.554 0.069 0.000 2.729 36 T HA 0.214 4.560 4.350 -0.007 0.000 0.296 36 T C -1.069 173.674 174.700 0.070 0.000 0.928 36 T CA 1.241 63.359 62.100 0.030 0.000 1.045 36 T CB -0.003 68.849 68.868 -0.027 0.000 0.902 36 T HN -0.123 8.174 8.240 0.094 0.000 0.500 37 c N 8.867 127.486 118.600 0.032 0.000 2.322 37 c HA 0.165 4.789 4.570 0.090 0.000 0.343 37 c C -1.081 172.964 174.090 -0.075 0.000 1.190 37 c CA -1.360 54.986 56.329 0.029 0.000 1.704 37 c CB -1.023 41.517 42.510 0.051 0.000 2.293 37 c HN 1.050 9.283 8.230 0.005 0.000 0.523 38 c N 11.704 130.203 118.600 -0.168 0.000 2.223 38 c HA 0.593 5.084 4.570 -0.359 -0.137 0.324 38 c C -0.780 173.111 174.090 -0.332 0.000 1.196 38 c CA -1.632 54.407 56.329 -0.483 0.000 1.628 38 c CB -0.239 41.569 42.510 -1.170 0.000 2.229 38 c HN 0.757 8.946 8.230 -0.068 0.000 0.486 39 T N 3.071 117.574 114.554 -0.085 0.000 2.788 39 T HA 0.535 4.948 4.350 0.106 0.000 0.296 39 T C -1.600 173.214 174.700 0.190 0.000 1.009 39 T CA -2.742 59.405 62.100 0.077 0.000 0.949 39 T CB 0.690 69.586 68.868 0.045 0.000 0.946 39 T HN 0.303 8.492 8.240 -0.085 0.000 0.453 40 P HA 0.238 4.827 4.420 0.164 -0.071 0.250 40 P C -1.220 176.144 177.300 0.106 0.000 1.202 40 P CA -0.360 62.854 63.100 0.189 0.000 0.722 40 P CB 1.086 32.889 31.700 0.172 0.000 1.432 41 A N -3.151 119.719 122.820 0.083 0.000 3.426 41 A HA 0.116 4.588 4.320 0.058 -0.117 0.222 41 A C -1.865 175.747 177.584 0.047 0.000 1.090 41 A CA -0.359 51.711 52.037 0.056 0.000 1.026 41 A CB 0.151 19.175 19.000 0.039 0.000 1.342 41 A HN -0.251 7.949 8.150 0.083 0.000 0.695 42 D N 0.000 120.435 120.400 0.059 0.000 6.856 42 D HA 0.000 4.660 4.640 0.033 0.000 0.175 42 D CA 0.000 54.027 54.000 0.046 0.000 0.868 42 D CB 0.000 40.834 40.800 0.056 0.000 0.688 42 D HN 0.000 8.314 8.370 0.079 0.104 0.683