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 3kc4_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.079 176.117 -0.063 0.000 1.063 3 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 3 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 4 K N 1.498 121.876 120.400 -0.037 0.000 2.437 4 K HA 0.231 4.551 4.320 0.000 0.000 0.198 4 K C 0.347 176.951 176.600 0.007 0.000 1.024 4 K CA 0.163 56.443 56.287 -0.011 0.000 1.148 4 K CB 0.277 32.779 32.500 0.003 0.000 0.860 4 K HN 0.495 nan 8.250 nan 0.000 0.515 5 V N 0.514 120.415 119.914 -0.023 0.000 3.032 5 V HA -0.008 4.112 4.120 0.000 0.000 0.307 5 V C 0.530 176.717 176.094 0.155 0.000 1.097 5 V CA -0.623 61.706 62.300 0.047 0.000 1.191 5 V CB 0.370 32.114 31.823 -0.132 0.000 0.964 5 V HN 0.317 nan 8.190 nan 0.000 0.494 6 R N 2.471 123.147 120.500 0.292 0.000 2.603 6 R HA 0.627 4.967 4.340 0.000 0.000 0.225 6 R C -0.558 175.939 176.300 0.327 0.000 1.300 6 R CA -0.861 55.380 56.100 0.233 0.000 1.075 6 R CB 0.711 31.101 30.300 0.150 0.000 1.663 6 R HN 0.749 nan 8.270 nan 0.000 0.546 7 E N 0.509 120.839 120.200 0.216 0.000 2.109 7 E HA 0.159 4.509 4.350 0.000 0.000 0.278 7 E C -0.241 176.438 176.600 0.131 0.000 0.954 7 E CA -0.603 55.941 56.400 0.239 0.000 0.779 7 E CB 1.418 31.268 29.700 0.249 0.000 1.093 7 E HN 0.494 nan 8.360 nan 0.000 0.401 8 N N 2.532 121.272 118.700 0.066 0.000 2.069 8 N HA -0.159 4.581 4.740 0.000 0.000 0.191 8 N C 0.196 175.668 175.510 -0.063 0.000 1.031 8 N CA 1.258 54.276 53.050 -0.053 0.000 0.852 8 N CB -0.007 38.382 38.487 -0.163 0.000 1.018 8 N HN 0.631 nan 8.380 nan 0.000 0.423 9 E N 0.812 120.928 120.200 -0.139 0.000 2.221 9 E HA 0.428 4.778 4.350 0.000 0.000 0.268 9 E C -2.736 173.651 176.600 -0.355 0.000 0.933 9 E CA -2.367 53.856 56.400 -0.295 0.000 0.809 9 E CB 1.471 30.894 29.700 -0.462 0.000 1.190 9 E HN -0.054 nan 8.360 nan 0.000 0.406 10 P HA -0.042 nan 4.420 nan 0.000 0.267 10 P C -1.093 176.005 177.300 -0.336 0.000 1.201 10 P CA 0.330 63.350 63.100 -0.133 0.000 0.775 10 P CB 0.287 31.941 31.700 -0.078 0.000 0.854 11 F N -0.674 119.277 119.950 0.002 0.000 2.790 11 F HA 0.311 4.838 4.527 -0.000 0.000 0.337 11 F C 1.383 177.187 175.800 0.007 0.000 1.163 11 F CA -0.483 57.517 58.000 0.001 0.000 0.997 11 F CB 0.474 39.474 39.000 0.001 0.000 1.437 11 F HN 0.161 nan 8.300 nan 0.000 0.512 12 D N -0.184 120.370 120.400 0.256 0.000 2.388 12 D HA 0.052 4.692 4.640 0.000 0.000 0.208 12 D C 1.459 177.816 176.300 0.095 0.000 1.035 12 D CA 1.076 55.153 54.000 0.129 0.000 0.875 12 D CB 0.663 41.531 40.800 0.112 0.000 0.984 12 D HN 0.286 nan 8.370 nan 0.000 0.508 13 V N -2.589 117.385 119.914 0.100 0.000 3.528 13 V HA 0.698 4.818 4.120 0.000 0.000 0.294 13 V C 0.498 176.635 176.094 0.072 0.000 1.404 13 V CA 0.098 62.435 62.300 0.062 0.000 1.065 13 V CB -0.353 31.491 31.823 0.034 0.000 0.904 13 V HN 0.196 nan 8.190 nan 0.000 0.435 14 A N 0.161 123.057 122.820 0.126 0.000 2.435 14 A HA 0.095 4.415 4.320 0.000 0.000 0.686 14 A C -0.817 176.856 177.584 0.149 0.000 0.138 14 A CA -0.093 52.040 52.037 0.161 0.000 0.024 14 A CB -1.232 17.835 19.000 0.111 0.000 3.974 14 A HN 1.397 nan 8.150 nan 0.000 0.548 15 L N 1.455 122.825 121.223 0.246 0.000 2.455 15 L HA 0.649 4.989 4.340 0.000 0.000 0.272 15 L C 1.338 178.251 176.870 0.071 0.000 1.174 15 L CA 1.484 56.332 54.840 0.013 0.000 0.869 15 L CB 0.160 42.337 42.059 0.196 0.000 1.130 15 L HN 0.756 nan 8.230 nan 0.000 0.474 16 R N 2.296 122.798 120.500 0.003 0.000 2.658 16 R HA 0.124 4.464 4.340 0.000 0.000 0.223 16 R C 1.643 177.966 176.300 0.038 0.000 0.985 16 R CA -0.250 55.875 56.100 0.042 0.000 1.290 16 R CB 0.185 30.489 30.300 0.007 0.000 1.723 16 R HN 0.465 nan 8.270 nan 0.000 0.527 17 R N 0.883 121.383 120.500 0.000 0.000 2.096 17 R HA -0.040 4.300 4.340 0.000 0.000 0.235 17 R C 1.636 177.991 176.300 0.091 0.000 1.127 17 R CA 1.656 57.758 56.100 0.003 0.000 0.968 17 R CB -0.604 29.656 30.300 -0.065 0.000 0.861 17 R HN 0.165 nan 8.270 nan 0.000 0.440 18 F N 1.776 121.680 119.950 -0.076 0.000 2.026 18 F HA -0.261 4.266 4.527 0.000 0.000 0.296 18 F C 1.576 177.361 175.800 -0.025 0.000 1.133 18 F CA 1.428 59.403 58.000 -0.042 0.000 1.188 18 F CB -0.008 38.973 39.000 -0.032 0.000 0.968 18 F HN -0.096 nan 8.300 nan 0.000 0.476 19 K N 0.165 120.525 120.400 -0.066 0.000 2.360 19 K HA -0.156 4.164 4.320 0.000 0.000 0.201 19 K C 1.324 177.848 176.600 -0.127 0.000 1.046 19 K CA 0.945 57.103 56.287 -0.215 0.000 0.940 19 K CB -0.268 32.191 32.500 -0.068 0.000 0.748 19 K HN 0.349 nan 8.250 nan 0.000 0.465 20 R N 0.123 120.589 120.500 -0.057 0.000 2.555 20 R HA 0.111 4.451 4.340 0.000 0.000 0.272 20 R C 0.315 176.589 176.300 -0.042 0.000 1.089 20 R CA 0.059 56.135 56.100 -0.040 0.000 1.126 20 R CB 0.414 30.704 30.300 -0.017 0.000 1.250 20 R HN 0.004 nan 8.270 nan 0.000 0.551 21 S N -2.010 113.648 115.700 -0.071 0.000 2.583 21 S HA -0.005 4.465 4.470 0.000 0.000 0.264 21 S C 0.742 175.293 174.600 -0.082 0.000 1.008 21 S CA -0.270 57.899 58.200 -0.052 0.000 1.435 21 S CB 0.527 63.718 63.200 -0.015 0.000 1.236 21 S HN 0.596 nan 8.310 nan 0.000 0.669 22 C N 0.327 119.539 119.300 -0.146 0.000 4.160 22 C HA 0.443 4.903 4.460 0.000 0.000 0.545 22 C C 0.319 175.211 174.990 -0.164 0.000 1.470 22 C CA -0.430 58.485 59.018 -0.170 0.000 2.412 22 C CB -0.310 27.255 27.740 -0.293 0.000 3.601 22 C HN 0.267 nan 8.230 nan 0.000 0.589 23 E N 2.046 122.143 120.200 -0.172 0.000 2.277 23 E HA 0.590 4.940 4.350 0.000 0.000 0.274 23 E C -0.809 175.742 176.600 -0.082 0.000 1.022 23 E CA -0.005 56.318 56.400 -0.129 0.000 0.853 23 E CB 1.295 30.916 29.700 -0.131 0.000 1.086 23 E HN 0.429 nan 8.360 nan 0.000 0.397 24 K N 0.299 120.662 120.400 -0.061 0.000 2.546 24 K HA 0.466 4.786 4.320 0.000 0.000 0.264 24 K C -1.025 175.554 176.600 -0.034 0.000 0.937 24 K CA -0.489 55.772 56.287 -0.042 0.000 0.833 24 K CB 1.667 34.146 32.500 -0.035 0.000 1.378 24 K HN 0.519 nan 8.250 nan 0.000 0.432 25 A N 1.803 124.607 122.820 -0.025 0.000 2.345 25 A HA 0.479 4.799 4.320 0.000 0.000 0.225 25 A C 0.493 178.068 177.584 -0.015 0.000 1.243 25 A CA 0.543 52.568 52.037 -0.019 0.000 0.875 25 A CB -0.409 18.581 19.000 -0.015 0.000 0.929 25 A HN 1.056 nan 8.150 nan 0.000 0.502 26 G N -1.923 106.868 108.800 -0.016 0.000 2.617 26 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 26 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 26 G C 0.277 175.171 174.900 -0.009 0.000 1.214 26 G CA 0.023 45.115 45.100 -0.013 0.000 0.796 26 G HN 1.401 nan 8.290 nan 0.000 0.654 27 V N -0.934 118.976 119.914 -0.007 0.000 3.605 27 V HA 0.479 4.599 4.120 0.000 0.000 0.284 27 V C 2.178 178.272 176.094 -0.000 0.000 1.386 27 V CA 1.238 63.536 62.300 -0.003 0.000 1.053 27 V CB 0.109 31.930 31.823 -0.003 0.000 0.857 27 V HN 0.696 nan 8.190 nan 0.000 0.436 28 L N 1.071 122.293 121.223 -0.002 0.000 2.313 28 L HA 0.332 4.672 4.340 0.000 0.000 0.214 28 L C 2.261 179.131 176.870 -0.001 0.000 1.119 28 L CA 1.104 55.943 54.840 -0.002 0.000 0.809 28 L CB -0.112 41.944 42.059 -0.004 0.000 0.933 28 L HN 0.460 nan 8.230 nan 0.000 0.449 29 A N -0.556 122.263 122.820 -0.002 0.000 2.734 29 A HA 0.171 4.491 4.320 0.000 0.000 0.279 29 A C 0.741 178.326 177.584 0.001 0.000 1.386 29 A CA 0.051 52.088 52.037 -0.001 0.000 0.987 29 A CB -0.313 18.685 19.000 -0.004 0.000 1.041 29 A HN 0.434 nan 8.150 nan 0.000 0.569 30 E N -0.533 119.669 120.200 0.004 0.000 2.835 30 E HA 0.100 4.450 4.350 0.000 0.000 0.183 30 E C -0.270 176.340 176.600 0.016 0.000 0.934 30 E CA -0.110 56.295 56.400 0.008 0.000 1.324 30 E CB 1.032 30.735 29.700 0.005 0.000 1.038 30 E HN 0.467 nan 8.360 nan 0.000 0.481 31 V N 0.382 120.305 119.914 0.014 0.000 2.775 31 V HA 0.493 4.613 4.120 0.000 0.000 0.299 31 V C 0.297 176.405 176.094 0.023 0.000 1.062 31 V CA -0.248 62.064 62.300 0.020 0.000 1.063 31 V CB 0.896 32.725 31.823 0.009 0.000 0.994 31 V HN 0.470 nan 8.190 nan 0.000 0.483 32 R N 1.500 122.022 120.500 0.036 0.000 2.571 32 R HA 0.382 4.722 4.340 0.000 0.000 0.104 32 R C -0.284 176.052 176.300 0.062 0.000 0.542 32 R CA -0.688 55.434 56.100 0.038 0.000 0.773 32 R CB -0.185 30.136 30.300 0.034 0.000 0.982 32 R HN 0.608 nan 8.270 nan 0.000 0.596 33 R N 1.069 121.608 120.500 0.064 0.000 2.831 33 R HA 0.483 4.823 4.340 0.000 0.000 0.266 33 R C -0.098 176.188 176.300 -0.023 0.000 1.051 33 R CA -0.962 55.203 56.100 0.108 0.000 0.943 33 R CB 1.264 31.744 30.300 0.301 0.000 1.228 33 R HN 0.330 nan 8.270 nan 0.000 0.467 34 R N 0.507 120.939 120.500 -0.112 0.000 2.743 34 R HA 0.454 4.794 4.340 0.000 0.000 0.167 34 R C -0.605 175.209 176.300 -0.811 0.000 0.873 34 R CA -0.345 55.563 56.100 -0.319 0.000 1.366 34 R CB 0.001 30.166 30.300 -0.226 0.000 0.940 34 R HN 0.322 nan 8.270 nan 0.000 0.545 35 E N -1.245 118.338 120.200 -1.028 0.000 2.367 35 E HA 0.485 4.835 4.350 0.000 0.000 0.273 35 E C -1.571 174.212 176.600 -1.363 0.000 0.903 35 E CA -0.541 55.236 56.400 -1.038 0.000 0.764 35 E CB 2.019 31.516 29.700 -0.337 0.000 1.252 35 E HN 0.404 nan 8.360 nan 0.000 0.446 36 F N 0.782 120.206 119.950 -0.877 0.000 2.591 36 F HA 0.447 4.974 4.527 -0.000 0.000 0.309 36 F C -0.276 175.013 175.800 -0.852 0.000 1.098 36 F CA -0.466 57.186 58.000 -0.581 0.000 0.937 36 F CB 1.401 40.253 39.000 -0.246 0.000 1.250 36 F HN 0.519 nan 8.300 nan 0.000 0.447 37 Y N -0.695 119.722 120.300 0.194 0.000 2.831 37 Y HA 0.125 4.675 4.550 0.000 0.000 0.296 37 Y C 0.842 176.791 175.900 0.082 0.000 0.958 37 Y CA -0.350 57.805 58.100 0.093 0.000 1.179 37 Y CB 0.629 39.118 38.460 0.050 0.000 1.436 37 Y HN 0.487 nan 8.280 nan 0.000 0.588 38 E N -0.109 120.245 120.200 0.256 0.000 2.539 38 E HA 0.206 4.556 4.350 0.000 0.000 0.215 38 E C 0.740 177.399 176.600 0.098 0.000 0.965 38 E CA 0.236 56.736 56.400 0.166 0.000 1.019 38 E CB 0.775 30.581 29.700 0.176 0.000 1.059 38 E HN 0.266 nan 8.360 nan 0.000 0.496 39 K N -0.459 119.989 120.400 0.080 0.000 2.737 39 K HA 0.101 4.421 4.320 0.000 0.000 0.222 39 K C -1.538 175.058 176.600 -0.006 0.000 1.609 39 K CA -0.122 56.169 56.287 0.007 0.000 0.976 39 K CB 0.292 32.747 32.500 -0.075 0.000 1.947 39 K HN -0.143 nan 8.250 nan 0.000 0.433 40 P HA -0.029 nan 4.420 nan 0.000 0.228 40 P C 1.124 178.421 177.300 -0.005 0.000 1.166 40 P CA 1.268 64.353 63.100 -0.024 0.000 0.812 40 P CB 0.144 31.830 31.700 -0.024 0.000 0.857 41 T N -1.495 113.064 114.554 0.008 0.000 2.746 41 T HA -0.129 4.221 4.350 0.000 0.000 0.267 41 T C 1.790 176.508 174.700 0.030 0.000 1.039 41 T CA 2.334 64.448 62.100 0.022 0.000 1.142 41 T CB -1.953 66.939 68.868 0.040 0.000 0.866 41 T HN 0.206 nan 8.240 nan 0.000 0.444 42 T N -1.521 113.053 114.554 0.034 0.000 3.129 42 T HA 0.337 4.687 4.350 0.000 0.000 0.251 42 T C 1.081 175.791 174.700 0.017 0.000 1.117 42 T CA 0.113 62.233 62.100 0.033 0.000 1.034 42 T CB 0.001 68.894 68.868 0.043 0.000 0.968 42 T HN 0.618 nan 8.240 nan 0.000 0.526 43 E N 0.335 120.539 120.200 0.007 0.000 3.688 43 E HA 0.274 4.624 4.350 0.000 0.000 0.217 43 E C 1.821 178.419 176.600 -0.003 0.000 1.289 43 E CA -0.569 55.830 56.400 -0.001 0.000 1.408 43 E CB 0.203 29.896 29.700 -0.011 0.000 2.370 43 E HN 0.027 nan 8.360 nan 0.000 0.584 44 R N 1.832 122.326 120.500 -0.009 0.000 2.154 44 R HA -0.066 4.274 4.340 0.000 0.000 0.248 44 R C 1.524 177.820 176.300 -0.005 0.000 1.155 44 R CA 1.210 57.303 56.100 -0.011 0.000 0.979 44 R CB -0.157 30.132 30.300 -0.017 0.000 0.869 44 R HN -0.010 nan 8.270 nan 0.000 0.452 45 K N -0.070 120.330 120.400 -0.000 0.000 2.476 45 K HA 0.072 4.392 4.320 0.000 0.000 0.196 45 K C 1.228 177.830 176.600 0.004 0.000 1.025 45 K CA 0.101 56.389 56.287 0.002 0.000 1.138 45 K CB 0.375 32.879 32.500 0.007 0.000 0.860 45 K HN -0.082 nan 8.250 nan 0.000 0.515 46 R N 0.147 120.649 120.500 0.003 0.000 2.279 46 R HA 0.190 4.530 4.340 0.000 0.000 0.195 46 R C 1.629 177.929 176.300 0.000 0.000 0.905 46 R CA 0.628 56.730 56.100 0.003 0.000 1.044 46 R CB 0.031 30.333 30.300 0.004 0.000 1.056 46 R HN 0.093 nan 8.270 nan 0.000 0.535 47 A N 1.762 124.581 122.820 -0.002 0.000 1.969 47 A HA -0.164 4.156 4.320 0.000 0.000 0.218 47 A C 1.785 179.367 177.584 -0.004 0.000 1.169 47 A CA 1.622 53.656 52.037 -0.004 0.000 0.635 47 A CB -0.430 18.565 19.000 -0.007 0.000 0.810 47 A HN 0.481 nan 8.150 nan 0.000 0.445 48 K N -0.339 120.058 120.400 -0.004 0.000 2.057 48 K HA 0.077 4.397 4.320 0.000 0.000 0.207 48 K C 1.298 177.896 176.600 -0.002 0.000 1.049 48 K CA 1.389 57.674 56.287 -0.003 0.000 0.931 48 K CB -0.407 32.091 32.500 -0.003 0.000 0.714 48 K HN 0.242 nan 8.250 nan 0.000 0.440 49 A N 1.350 124.170 122.820 -0.001 0.000 2.734 49 A HA 0.295 4.615 4.320 0.000 0.000 0.279 49 A C -0.597 176.987 177.584 -0.000 0.000 1.386 49 A CA -0.508 51.529 52.037 0.000 0.000 0.987 49 A CB -0.101 18.900 19.000 0.002 0.000 1.041 49 A HN 0.259 nan 8.150 nan 0.000 0.569 50 S N -1.340 114.359 115.700 -0.001 0.000 2.547 50 S HA 0.607 5.077 4.470 0.000 0.000 0.270 50 S C -0.003 174.595 174.600 -0.002 0.000 1.150 50 S CA -0.063 58.136 58.200 -0.001 0.000 0.850 50 S CB 1.562 64.761 63.200 -0.002 0.000 1.118 50 S HN 1.843 nan 8.310 nan 0.000 0.461 51 A N 0.388 123.207 122.820 -0.002 0.000 2.734 51 A HA -0.070 4.250 4.320 0.000 0.000 0.296 51 A C 0.454 178.036 177.584 -0.003 0.000 1.474 51 A CA 0.875 52.911 52.037 -0.003 0.000 0.735 51 A CB -2.254 16.744 19.000 -0.004 0.000 1.062 51 A HN 1.867 nan 8.150 nan 0.000 0.463 52 V N -2.889 117.023 119.914 -0.002 0.000 3.699 52 V HA 0.263 4.383 4.120 0.000 0.000 0.323 52 V C 0.613 176.706 176.094 -0.002 0.000 1.574 52 V CA 0.391 62.689 62.300 -0.002 0.000 1.240 52 V CB -0.727 31.095 31.823 -0.002 0.000 1.014 52 V HN 1.085 nan 8.190 nan 0.000 0.469 53 K N 0.000 120.399 120.400 -0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 53 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543