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 3c8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccPSTTGR NIYNTcRLTG SSRETcAKLS GcKIISASTc PSNYPK 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 0.000 176.541 176.600 -0.098 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 1 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 2 S N 1.703 117.309 115.700 -0.157 0.000 2.525 2 S HA 0.624 5.093 4.470 -0.003 0.000 0.278 2 S C -0.319 174.135 174.600 -0.243 0.000 1.234 2 S CA -0.521 57.483 58.200 -0.325 0.000 1.058 2 S CB 0.716 63.462 63.200 -0.757 0.000 0.983 2 S HN 0.535 nan 8.310 nan 0.000 0.495 3 c N 3.276 121.742 118.600 -0.224 0.000 2.397 3 c HA 0.669 5.237 4.570 -0.003 0.000 0.325 3 c C 0.037 174.106 174.090 -0.035 0.000 1.201 3 c CA -0.780 55.489 56.329 -0.101 0.000 1.377 3 c CB -0.199 42.276 42.510 -0.058 0.000 2.038 3 c HN 1.021 nan 8.230 nan 0.000 0.457 4 c N 4.646 123.271 118.600 0.042 0.000 2.529 4 c HA 0.546 5.115 4.570 -0.003 0.000 0.329 4 c C -0.904 173.277 174.090 0.151 0.000 1.194 4 c CA -0.907 55.482 56.329 0.099 0.000 1.779 4 c CB 2.221 44.740 42.510 0.015 0.000 2.322 4 c HN 0.695 nan 8.230 nan 0.000 0.500 5 P HA -0.023 nan 4.420 nan 0.000 0.225 5 P C 0.161 177.442 177.300 -0.032 0.000 1.156 5 P CA 1.148 64.233 63.100 -0.025 0.000 0.787 5 P CB 0.330 32.009 31.700 -0.036 0.000 0.802 6 S N -3.645 112.060 115.700 0.007 0.000 2.615 6 S HA 0.329 4.797 4.470 -0.003 0.000 0.269 6 S C 0.812 175.422 174.600 0.017 0.000 1.161 6 S CA -0.450 57.751 58.200 0.002 0.000 0.817 6 S CB 0.652 63.853 63.200 0.001 0.000 1.131 6 S HN -0.223 nan 8.310 nan 0.000 0.467 7 T N 1.717 116.279 114.554 0.013 0.000 2.759 7 T HA -0.071 4.277 4.350 -0.003 0.000 0.269 7 T C 1.762 176.479 174.700 0.029 0.000 1.042 7 T CA 2.344 64.457 62.100 0.020 0.000 1.140 7 T CB -0.849 68.028 68.868 0.014 0.000 0.864 7 T HN 0.782 nan 8.240 nan 0.000 0.455 8 T N 1.139 115.708 114.554 0.026 0.000 2.720 8 T HA -0.062 4.286 4.350 -0.003 0.000 0.268 8 T C 2.258 176.985 174.700 0.047 0.000 1.037 8 T CA 1.346 63.465 62.100 0.031 0.000 1.144 8 T CB -0.885 67.998 68.868 0.024 0.000 0.864 8 T HN 0.526 nan 8.240 nan 0.000 0.444 9 G N 1.595 110.426 108.800 0.051 0.000 2.446 9 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.217 9 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.217 9 G C 1.645 176.603 174.900 0.096 0.000 1.168 9 G CA 1.177 46.320 45.100 0.073 0.000 0.771 9 G HN 0.357 nan 8.290 nan 0.000 0.551 10 R N 1.176 121.721 120.500 0.074 0.000 2.091 10 R HA -0.054 4.284 4.340 -0.003 0.000 0.238 10 R C 2.242 178.614 176.300 0.120 0.000 1.136 10 R CA 1.830 57.984 56.100 0.090 0.000 0.959 10 R CB -0.748 29.584 30.300 0.053 0.000 0.856 10 R HN 0.307 nan 8.270 nan 0.000 0.437 11 N N 0.219 118.967 118.700 0.081 0.000 2.188 11 N HA -0.076 4.662 4.740 -0.003 0.000 0.184 11 N C 1.823 177.374 175.510 0.068 0.000 1.018 11 N CA 1.612 54.702 53.050 0.066 0.000 0.858 11 N CB -0.165 38.348 38.487 0.043 0.000 0.989 11 N HN 0.297 nan 8.380 nan 0.000 0.426 12 I N -0.040 120.576 120.570 0.076 0.000 2.179 12 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 12 I C 2.196 178.357 176.117 0.075 0.000 1.088 12 I CA 1.117 62.456 61.300 0.065 0.000 1.357 12 I CB -0.328 37.713 38.000 0.068 0.000 1.051 12 I HN 0.077 nan 8.210 nan 0.000 0.409 13 Y N 2.268 122.575 120.300 0.012 0.000 2.097 13 Y HA -0.310 4.239 4.550 -0.002 0.000 0.282 13 Y C 2.446 178.350 175.900 0.007 0.000 1.152 13 Y CA 1.918 60.023 58.100 0.010 0.000 1.136 13 Y CB -0.303 38.165 38.460 0.012 0.000 0.975 13 Y HN 0.186 nan 8.280 nan 0.000 0.498 14 N N -0.722 118.045 118.700 0.112 0.000 2.120 14 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 14 N C 1.809 177.286 175.510 -0.054 0.000 1.024 14 N CA 1.920 54.985 53.050 0.024 0.000 0.852 14 N CB -0.853 37.685 38.487 0.086 0.000 1.003 14 N HN 0.366 nan 8.380 nan 0.000 0.424 15 T N 0.431 114.968 114.554 -0.029 0.000 2.708 15 T HA -0.158 4.190 4.350 -0.003 0.000 0.266 15 T C 2.174 176.830 174.700 -0.074 0.000 1.037 15 T CA 1.173 63.251 62.100 -0.037 0.000 1.146 15 T CB -0.689 68.171 68.868 -0.014 0.000 0.865 15 T HN 0.429 nan 8.240 nan 0.000 0.435 16 c N 2.258 120.794 118.600 -0.107 0.000 2.413 16 c HA -0.065 4.504 4.570 -0.003 0.000 0.276 16 c C 2.731 176.714 174.090 -0.178 0.000 1.248 16 c CA 0.704 56.952 56.329 -0.134 0.000 1.742 16 c CB -1.077 41.344 42.510 -0.148 0.000 2.017 16 c HN 0.371 nan 8.230 nan 0.000 0.481 17 R N 0.675 121.015 120.500 -0.267 0.000 2.237 17 R HA 0.046 4.384 4.340 -0.003 0.000 0.219 17 R C 1.895 178.121 176.300 -0.122 0.000 1.080 17 R CA 0.887 56.845 56.100 -0.236 0.000 0.995 17 R CB -0.671 29.435 30.300 -0.323 0.000 0.875 17 R HN 0.616 nan 8.270 nan 0.000 0.462 18 L N 0.471 121.640 121.223 -0.091 0.000 2.478 18 L HA -0.041 4.298 4.340 -0.003 0.000 0.223 18 L C 2.023 178.864 176.870 -0.048 0.000 1.140 18 L CA 1.250 56.057 54.840 -0.055 0.000 0.842 18 L CB -0.553 41.482 42.059 -0.039 0.000 0.953 18 L HN 0.172 nan 8.230 nan 0.000 0.452 19 T N -3.982 110.538 114.554 -0.057 0.000 3.100 19 T HA 0.183 4.532 4.350 -0.003 0.000 0.253 19 T C 1.534 176.209 174.700 -0.041 0.000 1.118 19 T CA 0.546 62.620 62.100 -0.044 0.000 1.058 19 T CB 0.424 69.266 68.868 -0.045 0.000 0.953 19 T HN 0.445 nan 8.240 nan 0.000 0.515 20 G N 0.807 109.578 108.800 -0.049 0.000 2.176 20 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.253 20 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.253 20 G C 0.230 175.104 174.900 -0.043 0.000 0.979 20 G CA 0.081 45.157 45.100 -0.040 0.000 0.641 20 G HN 0.711 nan 8.290 nan 0.000 0.530 21 S N 0.428 116.093 115.700 -0.057 0.000 2.593 21 S HA 0.589 5.058 4.470 -0.003 0.000 0.269 21 S C 1.004 175.567 174.600 -0.063 0.000 1.334 21 S CA 0.232 58.399 58.200 -0.056 0.000 1.015 21 S CB 1.333 64.495 63.200 -0.064 0.000 0.912 21 S HN 1.495 nan 8.310 nan 0.000 0.541 22 S N 1.886 117.562 115.700 -0.040 0.000 2.600 22 S HA 0.255 4.723 4.470 -0.003 0.000 0.265 22 S C 1.054 175.641 174.600 -0.021 0.000 1.325 22 S CA -0.613 57.572 58.200 -0.024 0.000 1.002 22 S CB 0.442 63.639 63.200 -0.006 0.000 0.921 22 S HN 0.675 nan 8.310 nan 0.000 0.554 23 R N 0.544 121.057 120.500 0.021 0.000 2.096 23 R HA -0.109 4.230 4.340 -0.003 0.000 0.235 23 R C 2.368 178.743 176.300 0.124 0.000 1.127 23 R CA 1.684 57.848 56.100 0.106 0.000 0.968 23 R CB -0.416 29.972 30.300 0.146 0.000 0.861 23 R HN 0.884 nan 8.270 nan 0.000 0.440 24 E N 0.069 120.306 120.200 0.062 0.000 2.051 24 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 24 E C 1.494 178.120 176.600 0.044 0.000 0.991 24 E CA 1.551 57.980 56.400 0.049 0.000 0.799 24 E CB 0.144 29.858 29.700 0.024 0.000 0.748 24 E HN 0.208 nan 8.360 nan 0.000 0.449 25 T N 0.142 114.709 114.554 0.022 0.000 2.684 25 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 25 T C 1.982 176.691 174.700 0.016 0.000 1.036 25 T CA 1.387 63.493 62.100 0.009 0.000 1.148 25 T CB -0.371 68.490 68.868 -0.011 0.000 0.863 25 T HN 0.339 nan 8.240 nan 0.000 0.436 26 c N 1.526 120.125 118.600 -0.001 0.000 2.450 26 c HA 0.218 4.787 4.570 -0.003 0.000 0.279 26 c C 3.196 177.398 174.090 0.187 0.000 1.335 26 c CA 0.039 56.356 56.329 -0.020 0.000 1.749 26 c CB -1.434 40.873 42.510 -0.339 0.000 1.963 26 c HN 0.645 nan 8.230 nan 0.000 0.501 27 A N 0.999 123.974 122.820 0.258 0.000 1.902 27 A HA -0.205 4.114 4.320 -0.003 0.000 0.217 27 A C 2.150 179.798 177.584 0.107 0.000 1.181 27 A CA 1.663 53.822 52.037 0.203 0.000 0.623 27 A CB -0.432 18.632 19.000 0.107 0.000 0.818 27 A HN 0.688 nan 8.150 nan 0.000 0.443 28 K N -0.374 120.071 120.400 0.075 0.000 2.009 28 K HA -0.064 4.255 4.320 -0.003 0.000 0.210 28 K C 1.783 178.416 176.600 0.055 0.000 1.049 28 K CA 1.567 57.884 56.287 0.049 0.000 0.929 28 K CB -0.416 32.103 32.500 0.033 0.000 0.714 28 K HN 0.468 nan 8.250 nan 0.000 0.440 29 L N 0.909 122.166 121.223 0.056 0.000 2.275 29 L HA -0.126 4.213 4.340 -0.003 0.000 0.215 29 L C 2.302 179.212 176.870 0.065 0.000 1.119 29 L CA 1.108 55.977 54.840 0.049 0.000 0.790 29 L CB -0.334 41.745 42.059 0.033 0.000 0.919 29 L HN 0.265 nan 8.230 nan 0.000 0.443 30 S N -1.606 114.154 115.700 0.099 0.000 2.511 30 S HA 0.195 4.663 4.470 -0.003 0.000 0.214 30 S C 1.584 176.244 174.600 0.099 0.000 0.997 30 S CA 0.336 58.605 58.200 0.114 0.000 0.908 30 S CB 0.711 64.028 63.200 0.195 0.000 0.803 30 S HN 0.441 nan 8.310 nan 0.000 0.504 31 G N 0.760 109.615 108.800 0.091 0.000 2.155 31 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.257 31 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.257 31 G C 0.279 175.250 174.900 0.118 0.000 0.983 31 G CA 0.142 45.304 45.100 0.103 0.000 0.676 31 G HN 0.683 nan 8.290 nan 0.000 0.528 32 c N 0.390 119.026 118.600 0.059 0.000 2.480 32 c HA 0.778 5.346 4.570 -0.003 0.000 0.358 32 c C 0.503 174.497 174.090 -0.159 0.000 1.309 32 c CA -0.820 55.484 56.329 -0.042 0.000 2.465 32 c CB 1.421 43.838 42.510 -0.154 0.000 2.379 32 c HN 0.411 nan 8.230 nan 0.000 0.642 33 K N 1.567 121.788 120.400 -0.299 0.000 2.259 33 K HA 0.577 4.896 4.320 -0.003 0.000 0.252 33 K C -0.908 175.554 176.600 -0.231 0.000 0.936 33 K CA -0.472 55.625 56.287 -0.318 0.000 0.810 33 K CB 1.399 33.580 32.500 -0.531 0.000 1.143 33 K HN 0.392 nan 8.250 nan 0.000 0.427 34 I N 4.299 124.778 120.570 -0.151 0.000 2.321 34 I HA 0.434 4.602 4.170 -0.003 0.000 0.291 34 I C 0.223 176.284 176.117 -0.092 0.000 0.998 34 I CA -0.642 60.594 61.300 -0.106 0.000 1.227 34 I CB 0.289 38.265 38.000 -0.040 0.000 1.368 34 I HN 0.436 nan 8.210 nan 0.000 0.466 35 I N 3.693 124.212 120.570 -0.085 0.000 2.582 35 I HA 0.199 4.367 4.170 -0.003 0.000 0.292 35 I C 0.345 176.435 176.117 -0.044 0.000 1.066 35 I CA -0.629 60.630 61.300 -0.068 0.000 1.053 35 I CB 2.391 40.344 38.000 -0.077 0.000 1.241 35 I HN 0.430 nan 8.210 nan 0.000 0.421 36 S N 4.783 120.464 115.700 -0.033 0.000 3.483 36 S HA 0.704 5.172 4.470 -0.003 0.000 0.274 36 S C -0.322 174.267 174.600 -0.019 0.000 1.289 36 S CA -0.245 57.942 58.200 -0.022 0.000 0.938 36 S CB -0.590 62.600 63.200 -0.016 0.000 1.453 36 S HN 0.679 nan 8.310 nan 0.000 0.494 37 A N 2.094 124.902 122.820 -0.020 0.000 2.610 37 A HA 0.649 4.967 4.320 -0.003 0.000 0.291 37 A C 0.520 178.096 177.584 -0.013 0.000 1.086 37 A CA -0.379 51.649 52.037 -0.015 0.000 0.677 37 A CB 0.531 19.521 19.000 -0.017 0.000 1.278 37 A HN 0.744 nan 8.150 nan 0.000 0.414 38 S N -0.792 114.902 115.700 -0.009 0.000 2.556 38 S HA 0.362 4.830 4.470 -0.003 0.000 0.216 38 S C 0.621 175.217 174.600 -0.007 0.000 0.970 38 S CA 0.805 59.001 58.200 -0.007 0.000 0.912 38 S CB -0.591 62.606 63.200 -0.004 0.000 0.790 38 S HN 1.859 nan 8.310 nan 0.000 0.504 39 T N -1.775 112.775 114.554 -0.007 0.000 2.841 39 T HA 0.653 5.002 4.350 -0.003 0.000 0.296 39 T C -0.687 174.010 174.700 -0.005 0.000 1.166 39 T CA -0.810 61.287 62.100 -0.004 0.000 1.007 39 T CB 1.120 69.988 68.868 -0.000 0.000 1.253 39 T HN 0.147 nan 8.240 nan 0.000 0.511 40 c N 2.752 121.354 118.600 0.002 0.000 2.397 40 c HA 0.816 5.385 4.570 -0.003 0.000 0.343 40 c C -1.786 172.323 174.090 0.031 0.000 1.188 40 c CA -0.966 55.371 56.329 0.013 0.000 1.992 40 c CB 0.816 43.338 42.510 0.020 0.000 2.358 40 c HN 0.869 nan 8.230 nan 0.000 0.518 41 P HA 0.153 nan 4.420 nan 0.000 0.276 41 P C 0.504 177.843 177.300 0.064 0.000 1.252 41 P CA 0.004 63.143 63.100 0.065 0.000 0.802 41 P CB 0.643 32.404 31.700 0.103 0.000 1.035 42 S N 0.803 116.523 115.700 0.034 0.000 2.442 42 S HA -0.180 4.288 4.470 -0.003 0.000 0.236 42 S C 1.235 175.820 174.600 -0.024 0.000 1.007 42 S CA 1.166 59.370 58.200 0.007 0.000 0.965 42 S CB -1.104 62.094 63.200 -0.004 0.000 0.773 42 S HN 0.619 nan 8.310 nan 0.000 0.504 43 N N 0.119 118.803 118.700 -0.028 0.000 2.398 43 N HA -0.010 4.729 4.740 -0.003 0.000 0.188 43 N C -0.606 174.651 175.510 -0.422 0.000 1.122 43 N CA 0.128 53.066 53.050 -0.186 0.000 0.866 43 N CB -0.569 37.811 38.487 -0.179 0.000 0.970 43 N HN 0.611 nan 8.380 nan 0.000 0.462 44 Y N 0.002 120.288 120.300 -0.023 0.000 2.512 44 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 44 Y C -1.988 173.891 175.900 -0.035 0.000 1.008 44 Y CA -1.593 56.488 58.100 -0.031 0.000 1.139 44 Y CB 1.798 40.234 38.460 -0.040 0.000 1.137 44 Y HN 0.028 nan 8.280 nan 0.000 0.630 45 P HA 0.059 nan 4.420 nan 0.000 0.255 45 P C 0.121 177.432 177.300 0.019 0.000 1.248 45 P CA 0.487 63.603 63.100 0.028 0.000 0.807 45 P CB 0.781 32.482 31.700 0.001 0.000 1.150 46 K N 0.000 120.413 120.400 0.022 0.000 2.780 46 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 46 K CA 0.000 56.294 56.287 0.012 0.000 0.838 46 K CB 0.000 32.508 32.500 0.013 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543