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 1gpt_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcRRRSAGF KGPcVSNKNc AQVcMQEGWG GGNcDGPLRR cKcMRRc 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.289 176.300 -0.019 0.000 0.893 1 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 2 I N 3.066 123.633 120.570 -0.006 0.000 2.321 2 I HA 0.473 nan 4.170 nan 0.000 0.291 2 I C -0.873 175.268 176.117 0.040 0.000 0.998 2 I CA -0.726 60.574 61.300 0.000 0.000 1.227 2 I CB 1.089 39.091 38.000 0.003 0.000 1.368 2 I HN 0.156 8.366 8.210 0.000 0.000 0.466 3 c N 9.235 127.875 118.600 0.066 0.000 2.388 3 c HA 0.198 nan 4.570 nan 0.000 0.362 3 c C -1.258 173.011 174.090 0.297 0.000 1.266 3 c CA 0.046 56.476 56.329 0.168 0.000 2.028 3 c CB 0.644 43.282 42.510 0.213 0.000 2.440 3 c HN 0.868 9.107 8.230 0.015 0.000 0.547 4 R N 3.590 124.211 120.500 0.202 0.000 2.310 4 R HA 0.529 nan 4.340 nan 0.000 0.324 4 R C -1.884 174.443 176.300 0.045 0.000 0.955 4 R CA -0.742 55.440 56.100 0.137 0.000 0.830 4 R CB 1.341 31.676 30.300 0.060 0.000 1.154 4 R HN 0.380 8.736 8.270 0.143 0.000 0.458 5 R N 4.809 125.251 120.500 -0.097 0.000 2.561 5 R HA 0.365 nan 4.340 nan 0.000 0.297 5 R C -2.159 173.956 176.300 -0.310 0.000 0.969 5 R CA -2.572 53.352 56.100 -0.293 0.000 0.879 5 R CB 4.137 34.005 30.300 -0.721 0.000 1.178 5 R HN 0.967 9.183 8.270 -0.090 0.000 0.445 6 R N 5.003 125.377 120.500 -0.209 0.000 2.502 6 R HA -0.003 nan 4.340 nan 0.000 0.292 6 R C -0.340 175.834 176.300 -0.211 0.000 0.998 6 R CA -1.132 54.867 56.100 -0.168 0.000 1.056 6 R CB -1.114 29.126 30.300 -0.099 0.000 0.939 6 R HN 0.424 8.599 8.270 -0.160 0.000 0.411 7 S N 3.490 119.080 115.700 -0.183 0.000 2.560 7 S HA -0.195 nan 4.470 nan 0.000 0.323 7 S C -0.556 174.003 174.600 -0.068 0.000 1.191 7 S CA 0.010 58.108 58.200 -0.169 0.000 1.231 7 S CB -0.121 62.976 63.200 -0.172 0.000 1.224 7 S HN 0.276 8.376 8.310 -0.157 0.116 0.545 8 A N 7.797 130.547 122.820 -0.117 0.000 2.396 8 A HA 0.108 nan 4.320 nan 0.000 0.279 8 A C -0.060 177.521 177.584 -0.005 0.000 1.165 8 A CA 0.427 52.429 52.037 -0.059 0.000 0.824 8 A CB -0.555 18.391 19.000 -0.091 0.000 1.100 8 A HN -0.012 8.177 8.150 -0.216 -0.169 0.516 9 G N 3.416 112.233 108.800 0.029 0.000 2.179 9 G HA2 -0.332 nan 3.960 nan 0.000 0.220 9 G HA3 -0.332 nan 3.960 nan 0.000 0.220 9 G C -1.072 173.873 174.900 0.076 0.000 0.990 9 G CA -0.469 44.654 45.100 0.037 0.000 0.646 9 G HN 0.335 8.641 8.290 0.026 0.000 0.517 10 F N 2.383 122.309 119.950 -0.040 0.000 2.495 10 F HA -0.014 nan 4.527 nan 0.000 0.365 10 F C -0.180 175.605 175.800 -0.025 0.000 1.090 10 F CA -0.030 57.952 58.000 -0.031 0.000 1.235 10 F CB 1.180 40.158 39.000 -0.037 0.000 1.119 10 F HN -0.887 7.501 8.300 0.227 0.049 0.562 11 K N 9.070 128.967 120.400 -0.837 0.000 2.127 11 K HA -0.002 nan 4.320 nan 0.000 0.261 11 K C 0.160 176.413 176.600 -0.579 0.000 1.129 11 K CA -0.244 55.699 56.287 -0.572 0.000 0.993 11 K CB -1.431 30.809 32.500 -0.434 0.000 1.410 11 K HN 0.325 7.848 8.250 -1.212 0.000 0.380 12 G N 4.282 112.928 108.800 -0.257 0.000 2.536 12 G HA2 -0.332 nan 3.960 nan 0.000 0.280 12 G HA3 -0.332 nan 3.960 nan 0.000 0.280 12 G C -2.925 172.019 174.900 0.073 0.000 1.152 12 G CA -0.340 44.713 45.100 -0.079 0.000 0.970 12 G HN -0.118 8.022 8.290 -0.165 0.051 0.549 13 P HA 0.236 nan 4.420 nan 0.000 0.282 13 P C -1.083 176.429 177.300 0.354 0.000 1.249 13 P CA -1.348 61.860 63.100 0.180 0.000 0.806 13 P CB 0.704 32.453 31.700 0.083 0.000 0.984 14 c N 4.392 123.190 118.600 0.330 0.000 2.518 14 c HA 0.161 nan 4.570 nan 0.000 0.456 14 c C 1.208 175.393 174.090 0.158 0.000 1.016 14 c CA -0.734 55.762 56.329 0.278 0.000 1.210 14 c CB -2.364 40.140 42.510 -0.011 0.000 1.542 14 c HN 0.123 8.469 8.230 0.194 0.000 0.545 15 V N 5.516 125.535 119.914 0.174 0.000 2.446 15 V HA -0.101 nan 4.120 nan 0.000 0.244 15 V C 0.891 177.044 176.094 0.098 0.000 1.039 15 V CA 2.138 64.497 62.300 0.099 0.000 1.045 15 V CB 0.110 31.973 31.823 0.067 0.000 0.681 15 V HN -0.096 8.150 8.190 0.206 0.067 0.459 16 S N -0.423 115.366 115.700 0.148 0.000 2.415 16 S HA 0.102 nan 4.470 nan 0.000 0.313 16 S C 0.344 175.027 174.600 0.138 0.000 1.067 16 S CA -1.592 56.687 58.200 0.131 0.000 1.099 16 S CB 0.114 63.389 63.200 0.126 0.000 0.991 16 S HN -0.061 8.363 8.310 0.190 0.000 0.491 17 N N 8.909 127.642 118.700 0.056 0.000 2.104 17 N HA -0.412 nan 4.740 nan 0.000 0.190 17 N C 1.608 177.122 175.510 0.008 0.000 1.024 17 N CA 3.599 56.648 53.050 -0.001 0.000 0.853 17 N CB -0.049 38.435 38.487 -0.004 0.000 1.008 17 N HN 0.641 9.049 8.380 0.047 0.000 0.424 18 K N 0.218 120.641 120.400 0.039 0.000 2.032 18 K HA -0.396 nan 4.320 nan 0.000 0.209 18 K C 1.997 178.639 176.600 0.070 0.000 1.048 18 K CA 3.231 59.544 56.287 0.044 0.000 0.927 18 K CB -0.162 32.364 32.500 0.044 0.000 0.712 18 K HN -0.044 8.233 8.250 0.044 0.000 0.441 19 N N -0.914 117.864 118.700 0.129 0.000 2.331 19 N HA -0.192 nan 4.740 nan 0.000 0.180 19 N C 1.921 177.597 175.510 0.277 0.000 1.019 19 N CA 3.317 56.498 53.050 0.220 0.000 0.881 19 N CB -0.006 38.636 38.487 0.259 0.000 0.972 19 N HN -0.427 8.035 8.380 0.137 0.000 0.435 20 c N 0.467 119.105 118.600 0.062 0.000 2.457 20 c HA -0.156 nan 4.570 nan 0.000 0.278 20 c C 1.365 175.391 174.090 -0.107 0.000 1.309 20 c CA 2.989 59.139 56.329 -0.297 0.000 1.735 20 c CB -2.202 39.902 42.510 -0.677 0.000 1.992 20 c HN -0.398 7.790 8.230 0.049 0.071 0.493 21 A N 0.118 122.914 122.820 -0.040 0.000 1.908 21 A HA -0.433 nan 4.320 nan 0.000 0.218 21 A C 1.503 179.109 177.584 0.037 0.000 1.181 21 A CA 3.387 55.425 52.037 0.002 0.000 0.627 21 A CB -1.101 17.904 19.000 0.010 0.000 0.818 21 A HN 0.034 8.163 8.150 -0.035 0.000 0.445 22 Q N -1.216 118.617 119.800 0.055 0.000 1.993 22 Q HA -0.309 nan 4.340 nan 0.000 0.202 22 Q C 2.156 178.208 176.000 0.086 0.000 0.984 22 Q CA 3.540 59.386 55.803 0.071 0.000 0.837 22 Q CB 0.212 28.997 28.738 0.077 0.000 0.902 22 Q HN -0.299 8.006 8.270 0.058 0.000 0.423 23 V N 0.045 120.029 119.914 0.117 0.000 2.380 23 V HA -0.484 nan 4.120 nan 0.000 0.251 23 V C 2.192 178.333 176.094 0.080 0.000 1.063 23 V CA 4.270 66.646 62.300 0.127 0.000 1.055 23 V CB -0.832 31.146 31.823 0.258 0.000 0.657 23 V HN 0.293 8.472 8.190 0.155 0.104 0.455 24 c N -0.037 118.599 118.600 0.060 0.000 2.453 24 c HA -0.398 nan 4.570 nan 0.000 0.277 24 c C 2.240 176.441 174.090 0.184 0.000 1.262 24 c CA 4.675 61.066 56.329 0.104 0.000 1.718 24 c CB -1.733 40.836 42.510 0.097 0.000 2.031 24 c HN -0.052 8.198 8.230 0.033 0.000 0.480 25 M N -0.140 119.536 119.600 0.127 0.000 2.159 25 M HA -0.493 nan 4.480 nan 0.000 0.263 25 M C 2.540 178.902 176.300 0.103 0.000 1.063 25 M CA 4.058 59.422 55.300 0.108 0.000 1.110 25 M CB -0.370 32.272 32.600 0.070 0.000 1.374 25 M HN 0.212 8.560 8.290 0.096 0.000 0.411 26 Q N 0.732 120.588 119.800 0.093 0.000 2.096 26 Q HA -0.292 nan 4.340 nan 0.000 0.204 26 Q C 1.817 177.875 176.000 0.097 0.000 0.982 26 Q CA 2.956 58.807 55.803 0.081 0.000 0.850 26 Q CB -0.105 28.677 28.738 0.073 0.000 0.901 26 Q HN 0.544 8.754 8.270 0.088 0.113 0.422 27 E N -4.351 115.925 120.200 0.127 0.000 2.347 27 E HA -0.137 nan 4.350 nan 0.000 0.196 27 E C -0.183 176.595 176.600 0.297 0.000 1.008 27 E CA 0.206 56.706 56.400 0.167 0.000 0.852 27 E CB 0.623 30.381 29.700 0.096 0.000 0.783 27 E HN -0.418 7.913 8.360 0.126 0.104 0.505 28 G N -2.644 106.315 108.800 0.265 0.000 2.131 28 G HA2 -0.273 nan 3.960 nan 0.000 0.201 28 G HA3 -0.273 nan 3.960 nan 0.000 0.201 28 G C -0.898 174.052 174.900 0.084 0.000 1.000 28 G CA -0.208 44.998 45.100 0.176 0.000 0.680 28 G HN -0.298 7.915 8.290 0.196 0.195 0.514 29 W N 0.055 121.355 121.300 0.000 0.000 2.606 29 W HA 0.289 nan 4.660 nan 0.000 0.332 29 W C -0.286 176.228 176.519 -0.007 0.000 1.052 29 W CA -0.880 56.462 57.345 -0.005 0.000 1.223 29 W CB 0.885 30.340 29.460 -0.009 0.000 1.383 29 W HN -0.001 8.319 8.180 0.408 0.105 0.524 30 G N 3.070 111.883 108.800 0.022 0.000 2.587 30 G HA2 -0.188 nan 3.960 nan 0.000 0.217 30 G HA3 -0.188 nan 3.960 nan 0.000 0.217 30 G C -0.840 174.092 174.900 0.054 0.000 1.240 30 G CA 0.915 46.020 45.100 0.008 0.000 0.794 30 G HN -0.247 8.000 8.290 -0.072 0.000 0.580 31 G N -1.807 107.041 108.800 0.079 0.000 2.730 31 G HA2 0.312 nan 3.960 nan 0.000 0.289 31 G HA3 0.312 nan 3.960 nan 0.000 0.289 31 G C -2.949 171.998 174.900 0.079 0.000 1.341 31 G CA -0.875 44.262 45.100 0.063 0.000 0.932 31 G HN -0.129 8.227 8.290 0.109 0.000 0.481 32 G N -2.806 106.009 108.800 0.024 0.000 2.524 32 G HA2 0.644 nan 3.960 nan 0.000 0.310 32 G HA3 0.644 nan 3.960 nan 0.000 0.310 32 G C -2.225 172.643 174.900 -0.054 0.000 1.279 32 G CA -1.184 43.900 45.100 -0.027 0.000 0.974 32 G HN 0.002 8.298 8.290 0.010 0.000 0.484 33 N N 1.014 119.667 118.700 -0.078 0.000 2.310 33 N HA 0.229 nan 4.740 nan 0.000 0.292 33 N C -1.586 173.859 175.510 -0.108 0.000 1.049 33 N CA -0.466 52.542 53.050 -0.070 0.000 0.849 33 N CB 4.427 42.895 38.487 -0.032 0.000 1.532 33 N HN 0.973 9.168 8.380 -0.103 0.123 0.479 34 c N 2.043 120.585 118.600 -0.096 0.000 2.295 34 c HA 0.572 nan 4.570 nan 0.000 0.331 34 c C -0.315 173.739 174.090 -0.059 0.000 1.280 34 c CA -1.710 54.558 56.329 -0.102 0.000 1.746 34 c CB -0.254 42.197 42.510 -0.097 0.000 2.328 34 c HN 0.427 8.615 8.230 -0.070 0.000 0.521 35 D N 3.058 123.424 120.400 -0.056 0.000 2.252 35 D HA 0.231 nan 4.640 nan 0.000 0.245 35 D C 0.450 176.737 176.300 -0.021 0.000 1.009 35 D CA -1.172 52.806 54.000 -0.036 0.000 0.870 35 D CB 2.014 42.791 40.800 -0.039 0.000 1.251 35 D HN 0.408 8.738 8.370 -0.066 0.000 0.460 36 G N 0.953 109.745 108.800 -0.014 0.000 2.620 36 G HA2 -0.389 nan 3.960 nan 0.000 0.315 36 G HA3 -0.389 nan 3.960 nan 0.000 0.315 36 G C -1.349 173.549 174.900 -0.005 0.000 1.179 36 G CA 0.852 45.947 45.100 -0.008 0.000 0.971 36 G HN 0.311 8.592 8.290 -0.015 0.000 0.544 37 P HA 0.154 nan 4.420 nan 0.000 0.255 37 P C -0.285 177.019 177.300 0.006 0.000 1.357 37 P CA -0.473 62.629 63.100 0.003 0.000 0.839 37 P CB 0.073 31.776 31.700 0.006 0.000 1.356 38 L N -4.437 116.787 121.223 0.002 0.000 4.733 38 L HA -0.522 nan 4.340 nan 0.000 0.388 38 L C 0.841 177.723 176.870 0.020 0.000 0.773 38 L CA 2.529 57.370 54.840 0.002 0.000 2.353 38 L CB -1.798 40.266 42.059 0.008 0.000 1.139 38 L HN 0.210 8.222 8.230 -0.004 0.215 0.635 39 R N -1.278 119.239 120.500 0.030 0.000 2.377 39 R HA -0.174 nan 4.340 nan 0.000 0.207 39 R C 0.110 176.448 176.300 0.063 0.000 1.075 39 R CA 0.762 56.892 56.100 0.050 0.000 1.035 39 R CB -0.388 29.933 30.300 0.035 0.000 0.857 39 R HN -0.466 7.684 8.270 0.021 0.132 0.475 40 R N -2.494 118.029 120.500 0.038 0.000 2.673 40 R HA 0.182 nan 4.340 nan 0.000 0.281 40 R C -2.858 173.420 176.300 -0.037 0.000 0.991 40 R CA -0.832 55.285 56.100 0.029 0.000 0.896 40 R CB 3.481 33.788 30.300 0.010 0.000 1.201 40 R HN -0.698 7.467 8.270 0.017 0.115 0.457 41 c N 3.364 121.913 118.600 -0.085 0.000 2.435 41 c HA 0.962 nan 4.570 nan 0.000 0.333 41 c C -1.455 172.524 174.090 -0.184 0.000 1.202 41 c CA -2.303 53.884 56.329 -0.238 0.000 1.830 41 c CB 2.245 44.374 42.510 -0.635 0.000 2.326 41 c HN 0.752 8.978 8.230 -0.007 0.000 0.507 42 K N 3.837 124.129 120.400 -0.179 0.000 2.281 42 K HA 0.811 nan 4.320 nan 0.000 0.242 42 K C -1.707 174.805 176.600 -0.146 0.000 0.971 42 K CA -1.541 54.656 56.287 -0.150 0.000 0.834 42 K CB 4.524 36.969 32.500 -0.091 0.000 1.181 42 K HN 1.043 9.084 8.250 -0.175 0.104 0.435 43 c N 0.755 119.268 118.600 -0.146 0.000 2.507 43 c HA 0.971 nan 4.570 nan 0.000 0.319 43 c C -1.585 172.640 174.090 0.225 0.000 1.208 43 c CA -1.392 54.923 56.329 -0.023 0.000 1.619 43 c CB 2.175 44.553 42.510 -0.219 0.000 2.230 43 c HN 0.980 8.957 8.230 -0.222 0.119 0.492 44 M N 1.443 121.264 119.600 0.367 0.000 2.263 44 M HA 0.897 nan 4.480 nan 0.000 0.295 44 M C -2.560 173.886 176.300 0.244 0.000 1.028 44 M CA -1.214 54.301 55.300 0.358 0.000 0.921 44 M CB 2.122 34.814 32.600 0.153 0.000 1.601 44 M HN 1.251 9.604 8.290 0.288 0.110 0.440 45 R N 0.402 120.924 120.500 0.036 0.000 2.831 45 R HA 0.537 nan 4.340 nan 0.000 0.266 45 R C -1.996 174.163 176.300 -0.235 0.000 1.051 45 R CA -1.548 54.396 56.100 -0.259 0.000 0.943 45 R CB 3.173 33.069 30.300 -0.674 0.000 1.228 45 R HN 0.509 8.851 8.270 0.120 0.000 0.467 46 R N 0.986 121.355 120.500 -0.218 0.000 2.537 46 R HA 0.246 nan 4.340 nan 0.000 0.280 46 R C -0.035 176.145 176.300 -0.200 0.000 1.058 46 R CA 1.421 57.425 56.100 -0.160 0.000 1.057 46 R CB 0.134 30.359 30.300 -0.125 0.000 0.973 46 R HN 0.234 8.371 8.270 -0.222 0.000 0.438 47 c N 0.000 118.526 118.600 -0.123 0.000 0.000 47 c HA 0.000 nan 4.570 nan 0.000 0.000 47 c CA 0.000 56.273 56.329 -0.094 0.000 0.000 47 c CB 0.000 42.473 42.510 -0.061 0.000 0.000 47 c HN 0.000 8.065 8.230 -0.084 0.114 0.000