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 2cr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSED EWQCTECKKF NSPSKRYCFR CWALRKDWYS DCSKLTHSGP DATA SEQUENCE SSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 1.587 117.289 115.700 0.004 0.000 2.736 2 S HA 0.192 4.663 4.470 0.002 0.000 0.285 2 S C -1.223 173.377 174.600 0.001 0.000 1.163 2 S CA -0.083 58.119 58.200 0.003 0.000 1.025 2 S CB 1.795 64.998 63.200 0.005 0.000 1.030 2 S HN -0.011 8.301 8.310 0.005 0.000 0.486 3 S N 5.068 120.767 115.700 -0.002 0.000 2.577 3 S HA 0.105 4.571 4.470 -0.006 0.000 0.294 3 S C 0.248 174.841 174.600 -0.010 0.000 1.161 3 S CA 0.096 58.293 58.200 -0.006 0.000 1.143 3 S CB 0.059 63.255 63.200 -0.008 0.000 0.991 3 S HN 0.358 8.667 8.310 -0.002 0.000 0.475 4 G N 4.184 112.977 108.800 -0.012 0.000 2.825 4 G HA2 -0.155 3.796 3.960 -0.016 0.000 0.686 4 G HA3 -0.155 3.792 3.960 -0.022 0.000 0.686 4 G C -0.989 173.906 174.900 -0.008 0.000 1.362 4 G CA -0.348 44.743 45.100 -0.015 0.000 0.975 4 G HN 0.134 8.419 8.290 -0.009 0.000 0.594 5 S N 2.079 117.776 115.700 -0.005 0.000 2.528 5 S HA 0.020 4.489 4.470 -0.002 0.000 0.303 5 S C 0.448 175.046 174.600 -0.003 0.000 1.123 5 S CA -0.253 57.946 58.200 -0.002 0.000 1.138 5 S CB 0.109 63.310 63.200 0.003 0.000 0.984 5 S HN 0.182 8.488 8.310 -0.006 0.000 0.474 6 S N 4.561 120.259 115.700 -0.004 0.000 3.425 6 S HA -0.268 4.199 4.470 -0.005 0.000 0.377 6 S C -1.182 173.415 174.600 -0.005 0.000 0.989 6 S CA 0.829 59.027 58.200 -0.004 0.000 1.183 6 S CB -0.098 63.100 63.200 -0.002 0.000 0.908 6 S HN 0.645 8.953 8.310 -0.004 0.000 0.472 7 G N -1.388 107.407 108.800 -0.009 0.000 2.680 7 G HA2 0.127 4.083 3.960 -0.007 0.000 0.290 7 G HA3 0.127 4.080 3.960 -0.011 0.000 0.290 7 G C -1.960 172.929 174.900 -0.018 0.000 1.355 7 G CA -0.945 44.149 45.100 -0.011 0.000 0.903 7 G HN -0.269 8.002 8.290 -0.010 0.013 0.474 8 S N -1.256 114.433 115.700 -0.018 0.000 2.690 8 S HA 0.168 4.623 4.470 -0.025 0.000 0.291 8 S C 0.172 174.744 174.600 -0.047 0.000 1.138 8 S CA -0.595 57.590 58.200 -0.025 0.000 1.013 8 S CB 1.009 64.201 63.200 -0.012 0.000 1.053 8 S HN 0.068 8.371 8.310 -0.012 0.000 0.539 9 E N 0.923 121.087 120.200 -0.060 0.000 2.542 9 E HA 0.207 4.468 4.350 -0.148 0.000 0.224 9 E C -1.288 175.259 176.600 -0.088 0.000 1.110 9 E CA 0.043 56.377 56.400 -0.110 0.000 1.350 9 E CB 0.130 29.758 29.700 -0.121 0.000 1.302 9 E HN 0.164 8.497 8.360 -0.046 0.000 0.435 10 D N -0.810 119.567 120.400 -0.038 0.000 2.895 10 D HA 0.027 4.669 4.640 0.003 0.000 0.258 10 D C -1.420 174.915 176.300 0.059 0.000 1.311 10 D CA -0.527 53.478 54.000 0.008 0.000 0.843 10 D CB 0.272 41.086 40.800 0.023 0.000 1.055 10 D HN -0.392 7.881 8.370 -0.030 0.079 0.486 11 E N -1.218 118.993 120.200 0.018 0.000 2.231 11 E HA 0.099 4.633 4.350 0.191 -0.070 0.277 11 E C -0.344 176.365 176.600 0.181 0.000 0.999 11 E CA -0.703 55.752 56.400 0.090 0.000 0.827 11 E CB 1.284 30.983 29.700 -0.001 0.000 1.101 11 E HN -0.561 7.670 8.360 -0.077 0.082 0.393 12 W N 2.443 123.817 121.300 0.123 0.000 2.315 12 W HA 0.197 4.938 4.660 0.135 0.000 0.316 12 W C -1.464 175.192 176.519 0.228 0.000 1.211 12 W CA -1.673 55.760 57.345 0.146 0.000 1.201 12 W CB 0.640 30.156 29.460 0.093 0.000 1.184 12 W HN 0.279 8.726 8.180 0.443 0.000 0.544 13 Q N 4.201 124.171 119.800 0.283 0.000 2.288 13 Q HA -0.049 4.269 4.340 -0.037 0.000 0.254 13 Q C -0.814 175.208 176.000 0.036 0.000 0.932 13 Q CA -0.768 55.092 55.803 0.095 0.000 0.902 13 Q CB 1.328 30.169 28.738 0.172 0.000 1.203 13 Q HN 0.102 8.595 8.270 0.373 0.000 0.415 14 C N 6.149 125.340 119.300 -0.181 0.000 2.480 14 C HA 0.153 4.689 4.460 0.126 0.000 0.358 14 C C 0.713 175.726 174.990 0.038 0.000 1.309 14 C CA -0.121 58.861 59.018 -0.060 0.000 2.465 14 C CB 1.622 29.258 27.740 -0.174 0.000 2.379 14 C HN 0.312 8.362 8.230 -0.299 0.000 0.642 15 T N 1.984 116.598 114.554 0.100 0.000 3.023 15 T HA 0.053 4.434 4.350 0.051 0.000 0.249 15 T C 0.305 175.027 174.700 0.036 0.000 1.050 15 T CA 2.304 64.447 62.100 0.072 0.000 1.088 15 T CB 0.199 69.130 68.868 0.104 0.000 0.946 15 T HN 0.338 8.669 8.240 0.152 0.000 0.480 16 E N 1.277 121.503 120.200 0.043 0.000 2.022 16 E HA 0.027 4.391 4.350 0.023 0.000 0.190 16 E C 1.003 177.598 176.600 -0.008 0.000 0.973 16 E CA 1.694 58.110 56.400 0.026 0.000 0.816 16 E CB 0.049 29.779 29.700 0.050 0.000 0.781 16 E HN -0.118 8.283 8.360 0.068 0.000 0.456 17 C N -3.196 116.090 119.300 -0.024 0.000 2.495 17 C HA 0.209 4.639 4.460 -0.048 0.000 0.275 17 C C -0.099 174.830 174.990 -0.102 0.000 1.392 17 C CA -1.028 57.955 59.018 -0.058 0.000 1.766 17 C CB 0.366 28.070 27.740 -0.061 0.000 1.933 17 C HN -0.290 7.934 8.230 -0.009 0.000 0.519 18 K N -3.104 117.225 120.400 -0.118 0.000 3.181 18 K HA -0.414 3.977 4.320 -0.156 -0.164 0.269 18 K C -1.306 175.099 176.600 -0.324 0.000 1.097 18 K CA 0.593 56.771 56.287 -0.180 0.000 0.783 18 K CB -2.521 29.892 32.500 -0.144 0.000 1.267 18 K HN 0.157 8.326 8.250 -0.084 0.031 0.484 19 K N -1.163 119.038 120.400 -0.332 0.000 2.259 19 K HA 0.197 4.191 4.320 -0.544 0.000 0.252 19 K C -0.578 175.759 176.600 -0.439 0.000 0.936 19 K CA -1.690 54.355 56.287 -0.404 0.000 0.810 19 K CB 1.978 34.347 32.500 -0.218 0.000 1.143 19 K HN -0.781 7.310 8.250 -0.265 0.000 0.427 20 F N 3.092 122.930 119.950 -0.188 0.000 2.518 20 F HA 0.004 4.495 4.527 -0.321 -0.157 0.359 20 F C 0.162 175.773 175.800 -0.314 0.000 1.118 20 F CA 0.295 58.147 58.000 -0.246 0.000 1.287 20 F CB 0.337 39.263 39.000 -0.123 0.000 1.132 20 F HN 0.282 8.224 8.300 -0.596 0.000 0.587 21 N N 1.752 120.261 118.700 -0.319 0.000 2.396 21 N HA 0.216 4.914 4.740 -0.071 0.000 0.275 21 N C -1.509 173.962 175.510 -0.065 0.000 1.218 21 N CA -0.943 51.933 53.050 -0.291 0.000 0.812 21 N CB 4.177 42.350 38.487 -0.524 0.000 1.592 21 N HN -0.133 7.997 8.380 -0.418 0.000 0.480 22 S N 1.691 117.484 115.700 0.155 0.000 2.558 22 S HA 0.000 4.576 4.470 0.175 0.000 0.291 22 S C -0.023 174.871 174.600 0.490 0.000 1.306 22 S CA 0.380 58.725 58.200 0.242 0.000 1.056 22 S CB 0.154 63.452 63.200 0.162 0.000 0.836 22 S HN 0.487 8.869 8.310 0.120 0.000 0.504 23 P HA -0.024 4.619 4.420 0.373 0.000 0.215 23 P C 0.931 178.281 177.300 0.083 0.000 1.157 23 P CA 2.181 65.438 63.100 0.263 0.000 0.859 23 P CB 0.181 31.971 31.700 0.150 0.000 0.786 24 S N -1.700 114.048 115.700 0.081 0.000 2.380 24 S HA -0.271 4.198 4.470 -0.001 0.000 0.229 24 S C 0.353 174.969 174.600 0.028 0.000 1.043 24 S CA 1.926 60.145 58.200 0.032 0.000 1.038 24 S CB -0.248 62.975 63.200 0.037 0.000 0.872 24 S HN -0.096 8.274 8.310 0.100 0.000 0.456 25 K N -2.222 118.241 120.400 0.105 0.000 2.336 25 K HA -0.159 4.214 4.320 0.089 0.000 0.262 25 K C 0.123 176.740 176.600 0.028 0.000 0.992 25 K CA 1.106 57.471 56.287 0.130 0.000 0.927 25 K CB 0.559 33.211 32.500 0.253 0.000 0.956 25 K HN -0.331 8.009 8.250 0.160 0.006 0.495 26 R N -1.855 118.666 120.500 0.035 0.000 2.144 26 R HA 0.092 4.198 4.340 -0.391 0.000 0.195 26 R C -0.045 176.164 176.300 -0.152 0.000 1.077 26 R CA 0.818 56.813 56.100 -0.176 0.000 1.120 26 R CB 0.763 30.977 30.300 -0.143 0.000 1.060 26 R HN 0.290 8.642 8.270 0.137 0.000 0.520 27 Y N -3.191 117.128 120.300 0.031 0.000 2.307 27 Y HA -0.020 4.597 4.550 0.112 0.000 0.324 27 Y C -0.212 175.861 175.900 0.288 0.000 1.238 27 Y CA -0.144 58.012 58.100 0.094 0.000 1.280 27 Y CB 0.716 39.126 38.460 -0.083 0.000 1.248 27 Y HN -0.546 8.000 8.280 0.443 0.000 0.508 28 C N 2.860 122.439 119.300 0.465 0.000 2.349 28 C HA 0.113 4.810 4.460 0.397 0.000 0.348 28 C C 0.297 175.461 174.990 0.291 0.000 1.223 28 C CA -0.742 58.496 59.018 0.367 0.000 1.746 28 C CB -0.723 27.169 27.740 0.253 0.000 2.360 28 C HN 0.409 8.781 8.230 0.415 0.106 0.533 29 F N 8.315 128.356 119.950 0.152 0.000 2.771 29 F HA -0.134 4.497 4.527 0.175 0.000 0.299 29 F C -0.538 175.415 175.800 0.255 0.000 1.177 29 F CA 1.632 59.744 58.000 0.187 0.000 1.450 29 F CB 0.353 39.431 39.000 0.131 0.000 1.114 29 F HN 0.655 9.205 8.300 0.417 0.000 0.587 30 R N -1.235 119.276 120.500 0.019 0.000 2.087 30 R HA -0.040 4.132 4.340 -0.280 0.000 0.216 30 R C 0.160 176.432 176.300 -0.046 0.000 1.114 30 R CA 1.550 57.588 56.100 -0.104 0.000 1.002 30 R CB 0.612 30.888 30.300 -0.040 0.000 0.903 30 R HN -0.481 7.772 8.270 0.139 0.100 0.445 31 C N -4.427 114.922 119.300 0.081 0.000 3.240 31 C HA 0.439 4.923 4.460 0.041 0.000 0.271 31 C C -0.320 174.843 174.990 0.288 0.000 1.534 31 C CA -1.869 57.215 59.018 0.111 0.000 1.796 31 C CB 0.556 28.337 27.740 0.069 0.000 2.892 31 C HN -0.631 7.669 8.230 0.116 0.000 0.566 32 W N -0.336 120.986 121.300 0.037 0.000 5.950 32 W HA -0.474 4.397 4.660 0.178 -0.105 0.383 32 W C -1.415 175.218 176.519 0.190 0.000 1.418 32 W CA 1.392 58.809 57.345 0.120 0.000 0.994 32 W CB -3.053 26.440 29.460 0.055 0.000 2.552 32 W HN 0.168 8.556 8.180 0.447 0.060 1.551 33 A N -2.202 120.817 122.820 0.332 0.000 2.303 33 A HA 0.249 4.727 4.320 0.264 0.000 0.320 33 A C -1.640 176.078 177.584 0.223 0.000 1.192 33 A CA -1.299 50.893 52.037 0.258 0.000 0.821 33 A CB 1.638 20.752 19.000 0.190 0.000 1.188 33 A HN -0.579 7.733 8.150 0.303 0.019 0.492 34 L N 4.514 125.792 121.223 0.092 0.000 2.331 34 L HA 0.031 4.212 4.340 -0.266 0.000 0.278 34 L C 0.101 176.923 176.870 -0.081 0.000 1.106 34 L CA -0.671 54.047 54.840 -0.204 0.000 0.824 34 L CB 1.461 43.178 42.059 -0.570 0.000 1.142 34 L HN 0.362 8.675 8.230 0.138 0.000 0.443 35 R N 6.119 126.551 120.500 -0.115 0.000 2.585 35 R HA -0.088 4.328 4.340 0.127 0.000 0.275 35 R C -0.728 175.540 176.300 -0.053 0.000 1.018 35 R CA -0.230 55.848 56.100 -0.037 0.000 1.072 35 R CB 0.161 30.325 30.300 -0.226 0.000 0.953 35 R HN 0.316 8.445 8.270 -0.236 0.000 0.419 36 K N 3.154 123.592 120.400 0.065 0.000 2.109 36 K HA 0.203 4.536 4.320 0.022 0.000 0.243 36 K C -0.919 175.760 176.600 0.132 0.000 1.006 36 K CA -0.538 55.803 56.287 0.090 0.000 0.917 36 K CB 1.120 33.707 32.500 0.145 0.000 1.081 36 K HN 0.099 8.427 8.250 0.130 0.000 0.468 37 D N 0.724 121.192 120.400 0.113 0.000 2.857 37 D HA 0.130 4.690 4.640 -0.132 0.000 0.227 37 D C -1.186 175.210 176.300 0.159 0.000 1.192 37 D CA -0.503 53.490 54.000 -0.012 0.000 0.857 37 D CB 1.459 42.150 40.800 -0.183 0.000 1.645 37 D HN 0.021 8.452 8.370 0.101 0.000 0.482 38 W N 1.585 122.911 121.300 0.045 0.000 2.475 38 W HA 0.395 5.098 4.660 0.072 0.000 0.317 38 W C -1.236 175.356 176.519 0.123 0.000 1.046 38 W CA -1.303 56.083 57.345 0.068 0.000 1.215 38 W CB 1.019 30.503 29.460 0.040 0.000 1.335 38 W HN 0.008 7.749 8.180 -0.732 0.000 0.471 39 Y N 5.055 125.399 120.300 0.073 0.000 2.262 39 Y HA -0.144 4.353 4.550 -0.088 0.000 0.295 39 Y C 0.829 176.771 175.900 0.070 0.000 1.121 39 Y CA 0.401 58.501 58.100 0.001 0.000 1.144 39 Y CB 1.022 39.480 38.460 -0.003 0.000 1.043 39 Y HN 0.041 8.527 8.280 0.343 0.000 0.528 40 S N -0.183 115.584 115.700 0.111 0.000 3.783 40 S HA -0.274 4.240 4.470 0.074 0.000 0.360 40 S C -1.475 173.034 174.600 -0.152 0.000 1.006 40 S CA -0.099 58.112 58.200 0.019 0.000 1.115 40 S CB -0.120 63.123 63.200 0.071 0.000 0.893 40 S HN -0.103 8.349 8.310 0.237 0.000 0.475 41 D N -1.889 118.430 120.400 -0.135 0.000 2.581 41 D HA -0.218 4.149 4.640 -0.455 0.000 0.238 41 D C -0.358 175.893 176.300 -0.080 0.000 1.145 41 D CA 1.553 55.459 54.000 -0.155 0.000 0.866 41 D CB 0.776 41.659 40.800 0.139 0.000 1.151 41 D HN -0.098 8.308 8.370 0.061 0.000 0.500 42 C N 3.264 122.500 119.300 -0.107 0.000 2.813 42 C HA 0.197 4.637 4.460 -0.033 0.000 0.488 42 C C -0.835 174.132 174.990 -0.039 0.000 1.357 42 C CA 0.178 59.162 59.018 -0.057 0.000 2.587 42 C CB 1.924 29.626 27.740 -0.062 0.000 3.060 42 C HN 0.333 8.462 8.230 -0.168 0.000 0.534 43 S N -1.132 114.538 115.700 -0.051 0.000 2.661 43 S HA 0.167 4.626 4.470 -0.019 0.000 0.285 43 S C -1.374 173.215 174.600 -0.020 0.000 1.138 43 S CA -0.437 57.745 58.200 -0.030 0.000 0.855 43 S CB 1.474 64.654 63.200 -0.033 0.000 1.136 43 S HN -0.398 7.862 8.310 -0.083 0.000 0.484 44 K N 0.783 121.177 120.400 -0.010 0.000 2.292 44 K HA 0.304 4.637 4.320 0.021 0.000 0.257 44 K C -0.910 175.682 176.600 -0.014 0.000 0.940 44 K CA -0.797 55.493 56.287 0.004 0.000 0.811 44 K CB 0.877 33.385 32.500 0.013 0.000 1.120 44 K HN 0.182 8.422 8.250 -0.016 0.000 0.428 45 L N 5.775 126.998 121.223 -0.000 0.000 2.536 45 L HA 0.068 4.388 4.340 -0.034 0.000 0.282 45 L C -0.136 176.718 176.870 -0.026 0.000 1.174 45 L CA -0.027 54.807 54.840 -0.010 0.000 0.989 45 L CB 0.049 42.124 42.059 0.027 0.000 1.311 45 L HN 0.512 8.754 8.230 0.020 0.000 0.455 46 T N 3.567 118.060 114.554 -0.101 0.000 2.918 46 T HA -0.285 4.028 4.350 -0.060 0.000 0.271 46 T C -0.662 173.993 174.700 -0.075 0.000 1.104 46 T CA 1.513 63.538 62.100 -0.125 0.000 1.114 46 T CB 0.436 69.174 68.868 -0.216 0.000 0.855 46 T HN -0.396 7.769 8.240 -0.124 0.000 0.518 47 H N -1.061 118.012 119.070 0.005 0.000 2.472 47 H HA 0.099 4.657 4.556 0.003 0.000 0.335 47 H C -0.969 174.361 175.328 0.004 0.000 1.136 47 H CA -0.685 55.365 56.048 0.003 0.000 1.264 47 H CB 1.791 31.555 29.762 0.002 0.000 1.486 47 H HN -0.462 7.716 8.280 -0.059 0.067 0.517 48 S N 1.693 117.478 115.700 0.141 0.000 2.891 48 S HA -0.064 4.445 4.470 0.065 0.000 0.247 48 S C 1.033 175.656 174.600 0.038 0.000 1.063 48 S CA 0.849 59.090 58.200 0.068 0.000 0.857 48 S CB 1.282 64.510 63.200 0.047 0.000 0.800 48 S HN 0.235 8.633 8.310 0.147 0.000 0.540 49 G N 3.721 112.529 108.800 0.014 0.000 2.648 49 G HA2 0.181 4.137 3.960 -0.006 0.000 0.217 49 G HA3 0.181 4.125 3.960 -0.025 0.000 0.217 49 G C -1.302 173.578 174.900 -0.033 0.000 1.386 49 G CA 0.086 45.178 45.100 -0.014 0.000 0.920 49 G HN 0.219 8.519 8.290 0.018 0.000 0.540 50 P HA 0.179 4.558 4.420 -0.068 0.000 0.288 50 P C -1.485 175.750 177.300 -0.109 0.000 1.291 50 P CA -0.713 62.322 63.100 -0.109 0.000 0.766 50 P CB 1.035 32.636 31.700 -0.166 0.000 1.242 51 S N -1.305 114.342 115.700 -0.088 0.000 2.603 51 S HA 0.199 4.712 4.470 0.072 0.000 0.274 51 S C -0.447 174.160 174.600 0.011 0.000 1.168 51 S CA -0.360 57.842 58.200 0.003 0.000 0.963 51 S CB 1.551 64.770 63.200 0.032 0.000 1.078 51 S HN -0.127 8.130 8.310 -0.088 0.000 0.477 52 S N 6.831 122.588 115.700 0.095 0.000 2.693 52 S HA 0.364 4.852 4.470 0.030 0.000 0.276 52 S C 0.615 175.254 174.600 0.065 0.000 1.192 52 S CA -0.266 57.981 58.200 0.079 0.000 0.994 52 S CB 0.958 64.248 63.200 0.150 0.000 1.012 52 S HN 0.285 8.742 8.310 0.244 0.000 0.550 53 G N 0.000 108.826 108.800 0.043 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.973 3.960 0.021 0.000 0.000 53 G CA 0.000 45.118 45.100 0.030 0.000 0.000 53 G HN 0.000 8.313 8.290 0.038 0.000 0.000