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 1vor_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKRTYQPNNR KRAKTHGFRA RMKTKSGRNI LARRRAKGRH QLTVSD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 0.643 121.046 120.400 0.005 0.000 2.401 2 K HA 0.363 4.683 4.320 -0.000 0.000 0.278 2 K C 0.512 177.121 176.600 0.015 0.000 1.018 2 K CA -0.054 56.237 56.287 0.008 0.000 0.981 2 K CB 0.655 33.160 32.500 0.008 0.000 0.933 2 K HN 0.430 nan 8.250 nan 0.000 0.477 3 R N 1.057 121.570 120.500 0.022 0.000 2.013 3 R HA 0.088 4.428 4.340 -0.000 0.000 0.201 3 R C 0.979 177.305 176.300 0.043 0.000 1.312 3 R CA 1.852 57.971 56.100 0.033 0.000 1.076 3 R CB -0.348 29.978 30.300 0.043 0.000 0.817 3 R HN 0.686 nan 8.270 nan 0.000 0.494 4 T N -2.494 112.104 114.554 0.073 0.000 3.664 4 T HA 0.118 4.468 4.350 -0.000 0.000 0.301 4 T C -0.780 174.021 174.700 0.168 0.000 0.877 4 T CA 0.100 62.249 62.100 0.081 0.000 0.864 4 T CB -0.287 68.610 68.868 0.049 0.000 1.209 4 T HN 0.324 nan 8.240 nan 0.000 0.764 5 Y N 1.133 121.427 120.300 -0.010 0.000 3.297 5 Y HA 0.487 5.037 4.550 -0.000 0.000 0.165 5 Y C -0.894 174.998 175.900 -0.012 0.000 0.957 5 Y CA 0.942 59.034 58.100 -0.013 0.000 1.825 5 Y CB 0.207 38.657 38.460 -0.016 0.000 1.403 5 Y HN 0.122 nan 8.280 nan 0.000 0.297 6 Q N 1.062 120.770 119.800 -0.153 0.000 3.244 6 Q HA -0.123 4.217 4.340 -0.000 0.000 0.024 6 Q C -2.364 173.310 176.000 -0.544 0.000 1.715 6 Q CA 0.954 56.598 55.803 -0.265 0.000 0.237 6 Q CB -1.072 27.583 28.738 -0.139 0.000 0.588 6 Q HN 0.450 nan 8.270 nan 0.000 0.322 7 P HA -0.185 nan 4.420 nan 0.000 0.282 7 P C -0.264 176.867 177.300 -0.280 0.000 1.294 7 P CA 0.392 63.305 63.100 -0.312 0.000 0.852 7 P CB 0.149 31.754 31.700 -0.159 0.000 1.287 8 N N -0.913 117.684 118.700 -0.170 0.000 2.411 8 N HA -0.171 4.569 4.740 -0.000 0.000 0.286 8 N C -1.020 174.425 175.510 -0.109 0.000 1.382 8 N CA 0.141 53.123 53.050 -0.114 0.000 0.630 8 N CB -1.364 37.066 38.487 -0.095 0.000 0.904 8 N HN 0.511 nan 8.380 nan 0.000 0.516 9 N N 2.317 120.976 118.700 -0.069 0.000 3.194 9 N HA 0.267 5.007 4.740 -0.000 0.000 0.271 9 N C 0.692 176.194 175.510 -0.014 0.000 1.308 9 N CA -0.845 52.186 53.050 -0.031 0.000 1.042 9 N CB 0.928 39.406 38.487 -0.015 0.000 1.310 9 N HN 0.332 nan 8.380 nan 0.000 0.502 10 R N 0.646 121.142 120.500 -0.007 0.000 2.093 10 R HA 0.083 4.423 4.340 -0.000 0.000 0.224 10 R C 0.348 176.657 176.300 0.016 0.000 1.101 10 R CA 0.666 56.768 56.100 0.004 0.000 0.979 10 R CB -0.120 30.183 30.300 0.004 0.000 0.877 10 R HN 0.302 nan 8.270 nan 0.000 0.441 11 K N 1.643 122.058 120.400 0.025 0.000 3.192 11 K HA 0.090 4.410 4.320 -0.000 0.000 0.269 11 K C -0.147 176.483 176.600 0.050 0.000 1.270 11 K CA -0.000 56.312 56.287 0.042 0.000 1.249 11 K CB 0.137 32.667 32.500 0.050 0.000 1.528 11 K HN -0.107 nan 8.250 nan 0.000 0.360 12 R N -0.846 119.670 120.500 0.026 0.000 2.413 12 R HA 0.173 4.513 4.340 -0.000 0.000 0.245 12 R C -0.502 175.770 176.300 -0.045 0.000 0.978 12 R CA 0.332 56.425 56.100 -0.013 0.000 1.112 12 R CB -0.172 30.095 30.300 -0.054 0.000 1.342 12 R HN 0.266 nan 8.270 nan 0.000 0.704 13 A N -0.261 122.562 122.820 0.006 0.000 1.567 13 A HA 0.296 4.616 4.320 -0.000 0.000 0.151 13 A C -0.303 177.314 177.584 0.055 0.000 1.545 13 A CA -0.366 51.685 52.037 0.023 0.000 2.268 13 A CB 0.208 19.226 19.000 0.029 0.000 2.334 13 A HN 0.049 nan 8.150 nan 0.000 1.256 14 K N 1.522 121.951 120.400 0.048 0.000 3.277 14 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 14 K C 0.087 176.712 176.600 0.041 0.000 1.182 14 K CA 0.993 57.307 56.287 0.046 0.000 1.219 14 K CB -0.465 32.057 32.500 0.036 0.000 1.373 14 K HN 0.718 nan 8.250 nan 0.000 0.392 15 T N -4.153 110.432 114.554 0.052 0.000 3.904 15 T HA -0.029 4.321 4.350 -0.000 0.000 0.301 15 T C 0.399 175.142 174.700 0.072 0.000 0.910 15 T CA -0.376 61.752 62.100 0.047 0.000 1.207 15 T CB -0.167 68.733 68.868 0.052 0.000 1.036 15 T HN 0.403 nan 8.240 nan 0.000 0.462 16 H N 0.603 119.665 119.070 -0.012 0.000 2.716 16 H HA 0.557 5.113 4.556 -0.000 0.000 0.230 16 H C -0.539 174.749 175.328 -0.066 0.000 1.401 16 H CA -0.500 55.532 56.048 -0.027 0.000 1.168 16 H CB 0.166 29.912 29.762 -0.027 0.000 1.935 16 H HN 0.623 nan 8.280 nan 0.000 0.538 17 G N 0.825 109.677 108.800 0.086 0.000 2.782 17 G HA2 0.317 4.277 3.960 -0.000 0.000 0.280 17 G HA3 0.317 4.277 3.960 -0.000 0.000 0.280 17 G C -0.153 174.769 174.900 0.037 0.000 1.526 17 G CA -0.380 44.663 45.100 -0.095 0.000 1.083 17 G HN 0.504 nan 8.290 nan 0.000 0.552 18 F N -0.104 119.888 119.950 0.071 0.000 2.309 18 F HA -0.327 4.200 4.527 0.000 0.000 0.567 18 F C 1.772 177.602 175.800 0.049 0.000 0.802 18 F CA 1.846 59.878 58.000 0.054 0.000 1.402 18 F CB -0.226 38.796 39.000 0.037 0.000 1.288 18 F HN 0.489 nan 8.300 nan 0.000 0.243 19 R N 1.974 122.643 120.500 0.282 0.000 3.436 19 R HA 0.575 4.915 4.340 -0.000 0.000 0.247 19 R C -1.077 175.286 176.300 0.105 0.000 1.434 19 R CA 0.816 57.004 56.100 0.147 0.000 1.543 19 R CB 0.382 30.745 30.300 0.105 0.000 1.289 19 R HN 0.407 nan 8.270 nan 0.000 0.664 20 A N 3.534 126.408 122.820 0.089 0.000 3.464 20 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 20 A C -0.162 177.433 177.584 0.018 0.000 1.100 20 A CA -0.549 51.519 52.037 0.052 0.000 0.957 20 A CB 0.503 19.538 19.000 0.059 0.000 1.340 20 A HN 0.469 nan 8.150 nan 0.000 0.645 21 R N -0.148 120.361 120.500 0.014 0.000 2.478 21 R HA 0.198 4.538 4.340 -0.000 0.000 0.377 21 R C 0.797 177.094 176.300 -0.003 0.000 0.853 21 R CA 0.489 56.582 56.100 -0.012 0.000 1.113 21 R CB -0.301 29.998 30.300 -0.003 0.000 1.725 21 R HN 0.710 nan 8.270 nan 0.000 0.524 22 M N 0.148 119.751 119.600 0.006 0.000 2.545 22 M HA 0.117 4.597 4.480 -0.000 0.000 0.264 22 M C 0.975 177.275 176.300 0.001 0.000 1.155 22 M CA 1.508 56.812 55.300 0.007 0.000 1.162 22 M CB 0.357 32.965 32.600 0.014 0.000 1.330 22 M HN -0.243 nan 8.290 nan 0.000 0.479 23 K N 0.250 120.651 120.400 0.001 0.000 2.211 23 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 23 K C 0.020 176.615 176.600 -0.009 0.000 1.047 23 K CA 1.148 57.434 56.287 -0.002 0.000 0.935 23 K CB -0.363 32.136 32.500 -0.002 0.000 0.728 23 K HN 0.242 nan 8.250 nan 0.000 0.452 24 T N 1.310 115.854 114.554 -0.016 0.000 3.241 24 T HA 0.203 4.553 4.350 -0.000 0.000 0.387 24 T C 0.265 174.954 174.700 -0.019 0.000 1.451 24 T CA -0.699 61.387 62.100 -0.023 0.000 1.363 24 T CB 0.978 69.823 68.868 -0.040 0.000 1.074 24 T HN -0.047 nan 8.240 nan 0.000 0.598 25 K N 1.136 121.529 120.400 -0.012 0.000 2.107 25 K HA -0.100 4.220 4.320 -0.000 0.000 0.211 25 K C 1.554 178.148 176.600 -0.010 0.000 1.049 25 K CA 1.239 57.521 56.287 -0.008 0.000 0.927 25 K CB -0.269 32.228 32.500 -0.005 0.000 0.714 25 K HN 0.324 nan 8.250 nan 0.000 0.452 26 S N 0.110 115.802 115.700 -0.014 0.000 2.743 26 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 26 S C 1.253 175.840 174.600 -0.022 0.000 0.950 26 S CA 0.347 58.539 58.200 -0.014 0.000 0.976 26 S CB 0.334 63.526 63.200 -0.014 0.000 0.779 26 S HN 0.521 nan 8.310 nan 0.000 0.487 27 G N 1.084 109.868 108.800 -0.027 0.000 2.944 27 G HA2 0.052 4.012 3.960 -0.000 0.000 0.223 27 G HA3 0.052 4.012 3.960 -0.000 0.000 0.223 27 G C 1.230 176.115 174.900 -0.025 0.000 1.071 27 G CA -0.308 44.767 45.100 -0.042 0.000 0.806 27 G HN 0.382 nan 8.290 nan 0.000 0.538 28 R N 2.428 122.922 120.500 -0.011 0.000 2.075 28 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 28 R C 2.117 178.422 176.300 0.008 0.000 1.126 28 R CA 2.209 58.311 56.100 0.004 0.000 0.963 28 R CB -0.673 29.631 30.300 0.005 0.000 0.858 28 R HN 0.428 nan 8.270 nan 0.000 0.435 29 N N 0.044 118.746 118.700 0.003 0.000 2.396 29 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 29 N C 1.233 176.747 175.510 0.007 0.000 1.028 29 N CA 1.211 54.264 53.050 0.006 0.000 0.893 29 N CB -0.152 38.336 38.487 0.002 0.000 0.967 29 N HN 0.200 nan 8.380 nan 0.000 0.440 30 I N -0.054 120.515 120.570 -0.000 0.000 2.500 30 I HA -0.005 4.165 4.170 -0.000 0.000 0.252 30 I C 1.862 177.990 176.117 0.018 0.000 1.142 30 I CA 0.498 61.798 61.300 -0.000 0.000 1.451 30 I CB -0.858 37.128 38.000 -0.024 0.000 1.093 30 I HN 0.208 nan 8.210 nan 0.000 0.430 31 L N 1.315 122.552 121.223 0.023 0.000 2.131 31 L HA 0.088 4.428 4.340 -0.000 0.000 0.206 31 L C 2.109 179.009 176.870 0.051 0.000 1.087 31 L CA 1.429 56.300 54.840 0.051 0.000 0.767 31 L CB -0.531 41.560 42.059 0.053 0.000 0.917 31 L HN 0.140 nan 8.230 nan 0.000 0.441 32 A N -1.267 121.574 122.820 0.035 0.000 2.411 32 A HA 0.125 4.445 4.320 -0.000 0.000 0.251 32 A C 1.613 179.214 177.584 0.028 0.000 1.317 32 A CA -0.117 51.940 52.037 0.033 0.000 0.904 32 A CB -0.610 18.405 19.000 0.025 0.000 0.993 32 A HN 0.286 nan 8.150 nan 0.000 0.504 33 R N 0.390 120.907 120.500 0.027 0.000 2.586 33 R HA 0.313 4.653 4.340 -0.000 0.000 0.306 33 R C 0.366 176.678 176.300 0.020 0.000 1.079 33 R CA 0.173 56.284 56.100 0.019 0.000 1.083 33 R CB -0.606 29.702 30.300 0.013 0.000 1.306 33 R HN 0.340 nan 8.270 nan 0.000 0.567 34 R N -0.470 120.049 120.500 0.032 0.000 2.610 34 R HA 0.151 4.491 4.340 -0.000 0.000 0.174 34 R C -0.216 176.126 176.300 0.071 0.000 1.305 34 R CA 0.004 56.127 56.100 0.038 0.000 1.130 34 R CB -0.286 30.020 30.300 0.010 0.000 1.433 34 R HN 0.126 nan 8.270 nan 0.000 0.735 35 R N -0.752 119.785 120.500 0.062 0.000 3.647 35 R HA 0.150 4.490 4.340 -0.000 0.000 0.041 35 R C -0.418 175.908 176.300 0.045 0.000 0.794 35 R CA 0.894 57.032 56.100 0.064 0.000 2.582 35 R CB -0.337 30.001 30.300 0.063 0.000 1.295 35 R HN 0.128 nan 8.270 nan 0.000 0.481 36 A N 1.404 124.245 122.820 0.036 0.000 2.500 36 A HA 0.321 4.641 4.320 -0.000 0.000 0.267 36 A C 0.156 177.754 177.584 0.024 0.000 1.290 36 A CA 0.071 52.124 52.037 0.027 0.000 0.928 36 A CB 0.336 19.349 19.000 0.022 0.000 1.066 36 A HN -0.042 nan 8.150 nan 0.000 0.516 37 K N 0.623 121.040 120.400 0.028 0.000 2.723 37 K HA 0.481 4.801 4.320 -0.000 0.000 0.229 37 K C 0.034 176.650 176.600 0.027 0.000 1.022 37 K CA 0.668 56.969 56.287 0.023 0.000 1.045 37 K CB 0.451 32.963 32.500 0.019 0.000 1.227 37 K HN 1.016 nan 8.250 nan 0.000 0.516 38 G N 3.072 111.888 108.800 0.027 0.000 2.728 38 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.294 38 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.294 38 G C -0.157 174.771 174.900 0.047 0.000 1.342 38 G CA -0.533 44.586 45.100 0.032 0.000 0.866 38 G HN 0.580 nan 8.290 nan 0.000 0.534 39 R N -0.966 119.570 120.500 0.059 0.000 2.615 39 R HA 0.537 4.877 4.340 -0.000 0.000 0.178 39 R C 1.045 177.429 176.300 0.140 0.000 0.958 39 R CA 0.056 56.201 56.100 0.074 0.000 1.275 39 R CB -0.196 30.142 30.300 0.062 0.000 1.207 39 R HN 1.067 nan 8.270 nan 0.000 0.535 40 H N 0.175 119.252 119.070 0.011 0.000 4.217 40 H HA -0.181 4.375 4.556 0.000 0.000 0.252 40 H C -0.043 175.295 175.328 0.017 0.000 0.576 40 H CA 0.557 56.613 56.048 0.013 0.000 0.700 40 H CB 0.322 30.092 29.762 0.013 0.000 1.103 40 H HN 0.602 nan 8.280 nan 0.000 0.295 41 Q N 2.247 121.928 119.800 -0.199 0.000 1.015 41 Q HA 0.395 4.735 4.340 -0.000 0.000 0.859 41 Q C 0.540 176.702 176.000 0.271 0.000 0.874 41 Q CA 0.890 56.698 55.803 0.008 0.000 0.863 41 Q CB 0.159 28.821 28.738 -0.127 0.000 1.657 41 Q HN 0.432 nan 8.270 nan 0.000 0.185 42 L N -2.257 119.124 121.223 0.264 0.000 2.309 42 L HA 0.428 4.768 4.340 -0.000 0.000 0.240 42 L C -0.037 176.952 176.870 0.200 0.000 1.136 42 L CA -0.155 54.816 54.840 0.217 0.000 0.985 42 L CB 1.104 43.262 42.059 0.166 0.000 1.572 42 L HN 0.524 nan 8.230 nan 0.000 0.426 43 T N -1.289 113.329 114.554 0.108 0.000 3.262 43 T HA 0.219 4.569 4.350 -0.000 0.000 0.300 43 T C 0.795 175.494 174.700 -0.003 0.000 0.959 43 T CA 0.121 62.249 62.100 0.048 0.000 0.936 43 T CB 0.614 69.471 68.868 -0.019 0.000 1.169 43 T HN 0.221 nan 8.240 nan 0.000 0.532 44 V N 0.043 119.973 119.914 0.027 0.000 3.645 44 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 44 V C 1.038 177.134 176.094 0.003 0.000 1.356 44 V CA 0.092 62.317 62.300 -0.126 0.000 1.051 44 V CB 0.989 32.628 31.823 -0.307 0.000 0.828 44 V HN 0.369 nan 8.190 nan 0.000 0.441 45 S N 1.579 117.428 115.700 0.247 0.000 2.300 45 S HA 0.359 4.829 4.470 -0.000 0.000 0.172 45 S C -0.345 174.349 174.600 0.157 0.000 1.484 45 S CA -0.466 57.920 58.200 0.309 0.000 1.265 45 S CB -0.809 62.623 63.200 0.387 0.000 1.313 45 S HN 0.853 nan 8.310 nan 0.000 0.387 46 D N 0.000 120.461 120.400 0.102 0.000 6.856 46 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 46 D CA 0.000 54.045 54.000 0.075 0.000 0.868 46 D CB 0.000 40.835 40.800 0.059 0.000 0.688 46 D HN 0.000 nan 8.370 nan 0.000 0.683