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 1gps_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIcRRRSAGF KGPcMSNKNc AQVcQQEGWG GGNcDGPFRR cKcIRQc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.303 56.287 0.027 0.000 0.838 1 K CB 0.000 32.515 32.500 0.026 0.000 1.064 2 I N 3.902 124.501 120.570 0.048 0.000 2.312 2 I HA 0.397 nan 4.170 nan 0.000 0.290 2 I C -0.218 175.957 176.117 0.096 0.000 1.008 2 I CA -2.308 59.033 61.300 0.069 0.000 1.226 2 I CB -0.187 37.848 38.000 0.057 0.000 1.371 2 I HN 0.188 8.424 8.210 0.043 0.000 0.468 3 c N 10.387 129.075 118.600 0.148 0.000 2.246 3 c HA 0.093 nan 4.570 nan 0.000 0.329 3 c C -1.109 173.163 174.090 0.303 0.000 1.221 3 c CA -0.448 56.030 56.329 0.249 0.000 1.697 3 c CB -0.244 42.458 42.510 0.320 0.000 2.312 3 c HN 0.904 9.110 8.230 0.144 0.111 0.509 4 R N 6.933 127.524 120.500 0.152 0.000 2.860 4 R HA 0.368 nan 4.340 nan 0.000 0.282 4 R C -1.183 175.070 176.300 -0.078 0.000 1.408 4 R CA -1.265 54.856 56.100 0.034 0.000 1.636 4 R CB -0.389 29.927 30.300 0.026 0.000 1.187 4 R HN 0.412 8.754 8.270 0.120 0.000 0.611 5 R N -0.314 120.027 120.500 -0.265 0.000 2.668 5 R HA 0.295 nan 4.340 nan 0.000 0.279 5 R C -1.083 174.921 176.300 -0.493 0.000 0.976 5 R CA -1.893 53.991 56.100 -0.360 0.000 0.978 5 R CB 3.258 33.364 30.300 -0.322 0.000 1.133 5 R HN -0.252 7.768 8.270 -0.416 0.000 0.484 6 R N 1.489 121.807 120.500 -0.302 0.000 2.357 6 R HA 0.293 nan 4.340 nan 0.000 0.296 6 R C 0.144 176.301 176.300 -0.239 0.000 1.052 6 R CA -0.666 55.288 56.100 -0.243 0.000 0.988 6 R CB 0.491 30.710 30.300 -0.136 0.000 1.025 6 R HN 0.381 8.524 8.270 -0.212 0.000 0.469 7 S N 3.924 119.506 115.700 -0.197 0.000 2.752 7 S HA -0.269 nan 4.470 nan 0.000 0.329 7 S C -0.389 174.210 174.600 -0.002 0.000 1.204 7 S CA 1.813 59.960 58.200 -0.088 0.000 1.252 7 S CB -0.256 62.980 63.200 0.060 0.000 1.053 7 S HN 0.240 8.438 8.310 -0.187 0.000 0.533 8 A N 6.369 129.189 122.820 -0.001 0.000 2.671 8 A HA 0.100 nan 4.320 nan 0.000 0.306 8 A C -0.510 177.111 177.584 0.062 0.000 1.473 8 A CA 0.233 52.291 52.037 0.035 0.000 1.155 8 A CB -0.900 18.121 19.000 0.035 0.000 1.123 8 A HN 0.227 8.359 8.150 -0.031 0.000 0.545 9 G N 2.587 111.435 108.800 0.080 0.000 3.967 9 G HA2 -0.186 nan 3.960 nan 0.000 0.210 9 G HA3 -0.186 nan 3.960 nan 0.000 0.210 9 G C -1.160 173.828 174.900 0.147 0.000 1.127 9 G CA 0.606 45.755 45.100 0.083 0.000 0.887 9 G HN -0.079 8.263 8.290 0.086 0.000 0.367 10 F N 5.306 125.253 119.950 -0.005 0.000 2.541 10 F HA 0.054 nan 4.527 nan 0.000 0.347 10 F C -0.929 174.865 175.800 -0.009 0.000 1.242 10 F CA -2.552 55.444 58.000 -0.007 0.000 1.123 10 F CB -0.918 38.075 39.000 -0.012 0.000 1.354 10 F HN -0.065 8.380 8.300 0.242 0.000 0.621 11 K N 6.666 127.244 120.400 0.296 0.000 2.250 11 K HA 0.019 nan 4.320 nan 0.000 0.285 11 K C -0.170 176.456 176.600 0.042 0.000 1.097 11 K CA -0.069 56.284 56.287 0.111 0.000 0.913 11 K CB -0.263 32.296 32.500 0.097 0.000 1.179 11 K HN 0.006 8.447 8.250 0.318 0.000 0.462 12 G N 5.441 114.186 108.800 -0.093 0.000 2.384 12 G HA2 -0.227 nan 3.960 nan 0.000 0.204 12 G HA3 -0.227 nan 3.960 nan 0.000 0.204 12 G C -3.129 171.605 174.900 -0.277 0.000 1.237 12 G CA -0.686 44.335 45.100 -0.131 0.000 1.060 12 G HN -0.497 7.718 8.290 -0.125 0.000 0.514 13 P HA 0.086 nan 4.420 nan 0.000 0.269 13 P C -0.678 176.439 177.300 -0.304 0.000 1.263 13 P CA -0.435 62.555 63.100 -0.184 0.000 0.813 13 P CB -0.683 30.976 31.700 -0.068 0.000 0.868 14 c N 3.258 121.590 118.600 -0.447 0.000 2.435 14 c HA -0.154 nan 4.570 nan 0.000 0.279 14 c C 1.826 175.874 174.090 -0.069 0.000 1.321 14 c CA 0.638 56.701 56.329 -0.443 0.000 1.752 14 c CB 0.146 42.422 42.510 -0.390 0.000 1.959 14 c HN 0.233 8.218 8.230 -0.407 0.000 0.500 15 M N -2.086 117.488 119.600 -0.042 0.000 2.809 15 M HA -0.519 nan 4.480 nan 0.000 0.149 15 M C -0.960 175.135 176.300 -0.342 0.000 0.695 15 M CA 1.843 57.075 55.300 -0.114 0.000 0.567 15 M CB -1.226 31.322 32.600 -0.087 0.000 2.087 15 M HN 0.565 8.855 8.290 -0.001 0.000 0.260 16 S N -2.296 113.302 115.700 -0.172 0.000 2.536 16 S HA 0.225 nan 4.470 nan 0.000 0.271 16 S C 0.374 174.970 174.600 -0.006 0.000 1.134 16 S CA -1.145 56.945 58.200 -0.184 0.000 0.897 16 S CB 3.065 66.181 63.200 -0.141 0.000 1.094 16 S HN -0.068 8.101 8.310 -0.041 0.117 0.473 17 N N 6.625 125.337 118.700 0.020 0.000 2.096 17 N HA -0.430 nan 4.740 nan 0.000 0.195 17 N C 1.652 177.204 175.510 0.070 0.000 1.017 17 N CA 3.862 56.956 53.050 0.074 0.000 0.870 17 N CB -0.594 37.936 38.487 0.071 0.000 1.024 17 N HN 0.676 9.052 8.380 -0.008 0.000 0.434 18 K N 0.262 120.687 120.400 0.042 0.000 2.026 18 K HA -0.288 nan 4.320 nan 0.000 0.208 18 K C 2.095 178.732 176.600 0.061 0.000 1.048 18 K CA 2.626 58.938 56.287 0.041 0.000 0.929 18 K CB -0.303 32.207 32.500 0.017 0.000 0.713 18 K HN -0.541 7.688 8.250 0.015 0.031 0.439 19 N N -0.262 118.489 118.700 0.085 0.000 2.069 19 N HA -0.344 nan 4.740 nan 0.000 0.191 19 N C 2.087 177.736 175.510 0.231 0.000 1.031 19 N CA 3.899 57.035 53.050 0.143 0.000 0.852 19 N CB -0.095 38.521 38.487 0.214 0.000 1.018 19 N HN -0.582 7.836 8.380 0.065 0.000 0.423 20 c N 0.232 119.021 118.600 0.314 0.000 2.413 20 c HA -0.344 nan 4.570 nan 0.000 0.278 20 c C 1.597 175.789 174.090 0.170 0.000 1.224 20 c CA 3.363 59.892 56.329 0.334 0.000 1.732 20 c CB -1.978 40.660 42.510 0.212 0.000 2.050 20 c HN -0.357 8.019 8.230 0.243 0.000 0.463 21 A N -0.484 122.407 122.820 0.119 0.000 1.948 21 A HA -0.456 nan 4.320 nan 0.000 0.220 21 A C 1.838 179.464 177.584 0.069 0.000 1.177 21 A CA 3.229 55.322 52.037 0.092 0.000 0.636 21 A CB -1.056 17.990 19.000 0.076 0.000 0.815 21 A HN 0.474 8.695 8.150 0.117 0.000 0.449 22 Q N -1.286 118.538 119.800 0.039 0.000 2.046 22 Q HA -0.305 nan 4.340 nan 0.000 0.200 22 Q C 2.326 178.312 176.000 -0.024 0.000 0.975 22 Q CA 3.425 59.230 55.803 0.002 0.000 0.836 22 Q CB 0.175 28.901 28.738 -0.020 0.000 0.896 22 Q HN -0.166 8.131 8.270 0.046 0.000 0.428 23 V N -0.138 119.729 119.914 -0.079 0.000 2.343 23 V HA -0.417 nan 4.120 nan 0.000 0.247 23 V C 2.186 178.290 176.094 0.017 0.000 1.051 23 V CA 4.332 66.557 62.300 -0.124 0.000 1.036 23 V CB -0.700 30.911 31.823 -0.353 0.000 0.654 23 V HN -0.512 7.624 8.190 -0.089 0.000 0.451 24 c N -0.170 118.482 118.600 0.086 0.000 2.425 24 c HA -0.406 nan 4.570 nan 0.000 0.277 24 c C 2.152 176.392 174.090 0.251 0.000 1.280 24 c CA 4.275 60.740 56.329 0.227 0.000 1.744 24 c CB -2.111 40.522 42.510 0.205 0.000 1.989 24 c HN -0.035 8.237 8.230 0.070 0.000 0.491 25 Q N -0.790 119.092 119.800 0.135 0.000 2.124 25 Q HA -0.404 nan 4.340 nan 0.000 0.202 25 Q C 2.926 178.956 176.000 0.051 0.000 0.977 25 Q CA 3.170 59.023 55.803 0.082 0.000 0.850 25 Q CB -0.425 28.343 28.738 0.051 0.000 0.901 25 Q HN 0.194 8.527 8.270 0.106 0.000 0.429 26 Q N 0.673 120.500 119.800 0.044 0.000 2.084 26 Q HA -0.212 nan 4.340 nan 0.000 0.202 26 Q C 1.474 177.504 176.000 0.050 0.000 0.978 26 Q CA 2.660 58.479 55.803 0.026 0.000 0.844 26 Q CB 0.109 28.847 28.738 0.001 0.000 0.898 26 Q HN -0.573 7.719 8.270 0.037 0.000 0.426 27 E N -2.273 117.997 120.200 0.116 0.000 2.403 27 E HA 0.021 nan 4.350 nan 0.000 0.187 27 E C -0.988 175.706 176.600 0.157 0.000 1.073 27 E CA -0.758 55.751 56.400 0.182 0.000 0.888 27 E CB 0.226 30.081 29.700 0.259 0.000 1.035 27 E HN -0.403 7.955 8.360 0.140 0.087 0.471 28 G N -2.950 105.846 108.800 -0.007 0.000 2.141 28 G HA2 -0.378 nan 3.960 nan 0.000 0.242 28 G HA3 -0.378 nan 3.960 nan 0.000 0.242 28 G C -0.997 173.585 174.900 -0.531 0.000 0.982 28 G CA 0.049 45.006 45.100 -0.238 0.000 0.662 28 G HN -0.691 7.536 8.290 0.031 0.082 0.527 29 W N -0.024 121.281 121.300 0.008 0.000 2.496 29 W HA 0.230 nan 4.660 nan 0.000 0.327 29 W C -0.306 176.219 176.519 0.011 0.000 1.086 29 W CA -1.014 56.339 57.345 0.013 0.000 1.222 29 W CB 0.702 30.175 29.460 0.021 0.000 1.304 29 W HN -0.140 7.960 8.180 0.100 0.140 0.547 30 G N 0.483 109.347 108.800 0.107 0.000 2.509 30 G HA2 -0.139 nan 3.960 nan 0.000 0.218 30 G HA3 -0.139 nan 3.960 nan 0.000 0.218 30 G C -1.123 173.843 174.900 0.110 0.000 1.124 30 G CA 0.486 45.632 45.100 0.077 0.000 0.776 30 G HN 0.038 8.385 8.290 0.094 0.000 0.547 31 G N -1.888 107.015 108.800 0.173 0.000 2.341 31 G HA2 0.059 nan 3.960 nan 0.000 0.299 31 G HA3 0.059 nan 3.960 nan 0.000 0.299 31 G C -2.551 172.444 174.900 0.158 0.000 1.274 31 G CA 0.123 45.306 45.100 0.139 0.000 0.853 31 G HN -0.656 7.741 8.290 0.264 0.052 0.493 32 G N -1.956 106.909 108.800 0.108 0.000 2.442 32 G HA2 0.276 nan 3.960 nan 0.000 0.296 32 G HA3 0.276 nan 3.960 nan 0.000 0.296 32 G C -2.387 172.557 174.900 0.074 0.000 1.564 32 G CA 0.055 45.203 45.100 0.081 0.000 0.828 32 G HN -0.252 8.094 8.290 0.094 0.000 0.571 33 N N -1.609 117.126 118.700 0.058 0.000 2.292 33 N HA 0.443 nan 4.740 nan 0.000 0.303 33 N C -2.175 173.377 175.510 0.071 0.000 1.140 33 N CA -1.787 51.306 53.050 0.072 0.000 0.788 33 N CB 3.929 42.454 38.487 0.064 0.000 1.361 33 N HN 0.579 8.980 8.380 0.034 0.000 0.489 34 c N 0.627 119.303 118.600 0.127 0.000 2.223 34 c HA 0.311 nan 4.570 nan 0.000 0.324 34 c C -0.808 173.355 174.090 0.121 0.000 1.196 34 c CA -0.912 55.514 56.329 0.161 0.000 1.628 34 c CB -1.150 41.520 42.510 0.267 0.000 2.229 34 c HN 0.155 8.766 8.230 0.166 -0.281 0.486 35 D N 8.882 129.272 120.400 -0.017 0.000 2.256 35 D HA 0.133 nan 4.640 nan 0.000 0.250 35 D C -0.213 175.961 176.300 -0.210 0.000 1.093 35 D CA 0.234 54.168 54.000 -0.111 0.000 0.882 35 D CB 2.454 43.205 40.800 -0.082 0.000 1.185 35 D HN 0.677 8.922 8.370 -0.021 0.112 0.437 36 G N 3.881 112.508 108.800 -0.287 0.000 2.536 36 G HA2 -0.335 nan 3.960 nan 0.000 0.280 36 G HA3 -0.335 nan 3.960 nan 0.000 0.280 36 G C -1.653 172.961 174.900 -0.478 0.000 1.152 36 G CA 0.159 45.081 45.100 -0.297 0.000 0.970 36 G HN 0.167 8.284 8.290 -0.288 0.000 0.549 37 P HA 0.182 nan 4.420 nan 0.000 0.254 37 P C -1.563 175.659 177.300 -0.129 0.000 1.631 37 P CA -0.822 62.121 63.100 -0.262 0.000 0.861 37 P CB -0.960 30.676 31.700 -0.107 0.000 1.663 38 F N -6.285 113.630 119.950 -0.058 0.000 3.074 38 F HA -0.549 nan 4.527 nan 0.000 0.289 38 F C 0.730 176.460 175.800 -0.117 0.000 0.863 38 F CA 1.271 59.226 58.000 -0.075 0.000 1.121 38 F CB -2.273 36.694 39.000 -0.056 0.000 1.169 38 F HN -0.263 7.521 8.300 -0.663 0.118 0.570 39 R N -0.744 119.748 120.500 -0.014 0.000 2.056 39 R HA 0.078 nan 4.340 nan 0.000 0.215 39 R C 0.755 176.963 176.300 -0.154 0.000 1.205 39 R CA 1.103 57.146 56.100 -0.095 0.000 1.020 39 R CB 0.370 30.618 30.300 -0.087 0.000 0.911 39 R HN -0.288 7.900 8.270 -0.050 0.052 0.451 40 R N 1.040 121.470 120.500 -0.117 0.000 2.404 40 R HA 0.002 nan 4.340 nan 0.000 0.315 40 R C -1.365 174.874 176.300 -0.102 0.000 1.032 40 R CA -0.048 55.982 56.100 -0.117 0.000 0.992 40 R CB 0.004 30.248 30.300 -0.093 0.000 0.959 40 R HN -0.163 8.047 8.270 -0.101 0.000 0.428 41 c N 6.488 125.020 118.600 -0.115 0.000 2.256 41 c HA 0.324 nan 4.570 nan 0.000 0.333 41 c C -1.183 172.864 174.090 -0.072 0.000 1.183 41 c CA -1.762 54.539 56.329 -0.047 0.000 1.692 41 c CB -0.283 42.256 42.510 0.049 0.000 2.274 41 c HN 0.831 8.970 8.230 -0.151 0.000 0.509 42 K N 8.721 129.077 120.400 -0.073 0.000 2.307 42 K HA 0.673 nan 4.320 nan 0.000 0.263 42 K C -1.613 174.919 176.600 -0.113 0.000 0.973 42 K CA -1.260 54.953 56.287 -0.123 0.000 0.846 42 K CB 2.421 34.866 32.500 -0.091 0.000 1.100 42 K HN 0.810 9.037 8.250 -0.038 0.000 0.438 43 c N 4.583 123.041 118.600 -0.236 0.000 2.411 43 c HA 0.795 nan 4.570 nan 0.000 0.330 43 c C -0.892 173.201 174.090 0.004 0.000 1.224 43 c CA -1.198 55.031 56.329 -0.167 0.000 1.770 43 c CB 1.944 44.248 42.510 -0.345 0.000 2.297 43 c HN 0.913 8.796 8.230 -0.395 0.109 0.507 44 I N 0.394 121.089 120.570 0.208 0.000 2.428 44 I HA 0.711 nan 4.170 nan 0.000 0.296 44 I C -1.688 174.677 176.117 0.414 0.000 0.985 44 I CA -0.898 60.566 61.300 0.273 0.000 1.260 44 I CB 0.848 38.940 38.000 0.154 0.000 1.389 44 I HN 0.532 8.738 8.210 0.202 0.126 0.484 45 R N 3.346 124.041 120.500 0.325 0.000 2.690 45 R HA 0.227 nan 4.340 nan 0.000 0.269 45 R C -2.734 173.613 176.300 0.078 0.000 1.037 45 R CA -1.647 54.534 56.100 0.136 0.000 0.877 45 R CB 4.530 34.790 30.300 -0.066 0.000 1.255 45 R HN 0.429 8.880 8.270 0.302 0.000 0.467 46 Q N 3.478 123.284 119.800 0.011 0.000 2.398 46 Q HA 0.318 nan 4.340 nan 0.000 0.251 46 Q C -0.932 175.056 176.000 -0.020 0.000 0.999 46 Q CA -0.527 55.280 55.803 0.007 0.000 0.874 46 Q CB 0.191 28.930 28.738 0.002 0.000 1.215 46 Q HN 0.207 8.464 8.270 -0.021 0.000 0.470 47 c N 0.000 118.600 118.600 -0.000 0.000 0.000 47 c HA 0.000 nan 4.570 nan 0.000 0.000 47 c CA 0.000 56.323 56.329 -0.010 0.000 0.000 47 c CB 0.000 42.520 42.510 0.016 0.000 0.000 47 c HN 0.000 8.134 8.230 0.025 0.111 0.000